USER MOD reduce.3.24.130724 H: found=0, std=0, add=304, rem=0, adj=4 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 Set 1.1: A 22 GLN : amide:sc= -0.288 X(o=-2.6,f=-2.3) USER MOD Set 1.2: A 26 ASN : amide:sc= -2.29! C(o=-2.6!,f=-3.1!) USER MOD Single : A 1 ASP N :NH3+ -176:sc= 0 (180deg=-0.0133) USER MOD Single : A 3 SER OG : rot 180:sc= -3.63! USER MOD Single : A 5 HIS : no HD1:sc= -0.105 X(o=-0.1,f=-0.28) 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 :FLIP amide:sc= -0.0256 F(o=-3.9!,f=-0.026) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= -0.208 X(o=-0.21,f=-0.18) USER MOD Single : A 25 ASN : amide:sc= -1.12 K(o=-1.1,f=-3.9!) USER MOD Single : A 27 LYS NZ :NH3+ 159:sc= -24.4! (180deg=-26.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -11.260 14.856 -4.814 1.00 0.00 N ATOM 2 CA ASP A 1 -12.368 15.438 -5.553 1.00 0.00 C ATOM 3 C ASP A 1 -13.243 14.317 -6.117 1.00 0.00 C ATOM 4 O ASP A 1 -14.456 14.312 -5.918 1.00 0.00 O ATOM 5 CB ASP A 1 -11.864 16.281 -6.725 1.00 0.00 C ATOM 6 CG ASP A 1 -12.471 17.683 -6.821 1.00 0.00 C ATOM 7 OD1 ASP A 1 -13.517 17.894 -6.171 1.00 0.00 O ATOM 8 OD2 ASP A 1 -11.875 18.511 -7.543 1.00 0.00 O ATOM 0 H1 ASP A 1 -10.701 15.614 -4.372 1.00 0.00 H new ATOM 0 H2 ASP A 1 -11.629 14.223 -4.076 1.00 0.00 H new ATOM 0 H3 ASP A 1 -10.656 14.314 -5.464 1.00 0.00 H new ATOM 0 HA ASP A 1 -12.934 16.072 -4.871 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -10.781 16.375 -6.646 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -12.071 15.747 -7.653 1.00 0.00 H new ATOM 12 N LEU A 2 -12.592 13.394 -6.810 1.00 0.00 N ATOM 13 CA LEU A 2 -13.296 12.271 -7.405 1.00 0.00 C ATOM 14 C LEU A 2 -13.320 11.106 -6.413 1.00 0.00 C ATOM 15 O LEU A 2 -13.160 9.950 -6.802 1.00 0.00 O ATOM 16 CB LEU A 2 -12.682 11.911 -8.760 1.00 0.00 C ATOM 17 CG LEU A 2 -12.947 12.897 -9.899 1.00 0.00 C ATOM 18 CD1 LEU A 2 -11.788 12.903 -10.899 1.00 0.00 C ATOM 19 CD2 LEU A 2 -14.287 12.605 -10.577 1.00 0.00 C ATOM 0 H LEU A 2 -11.585 13.401 -6.973 1.00 0.00 H new ATOM 0 HA LEU A 2 -14.333 12.537 -7.611 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -11.604 11.814 -8.634 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -13.058 10.932 -9.058 1.00 0.00 H new ATOM 0 HG LEU A 2 -13.013 13.899 -9.475 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -12.001 13.612 -11.699 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -10.870 13.196 -10.390 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -11.667 11.905 -11.321 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -14.451 13.320 -11.383 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -14.275 11.595 -10.986 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -15.091 12.692 -9.846 1.00 0.00 H new ATOM 30 N SER A 3 -13.522 11.452 -5.150 1.00 0.00 N ATOM 31 CA SER A 3 -13.570 10.450 -4.098 1.00 0.00 C ATOM 32 C SER A 3 -12.157 10.164 -3.583 1.00 0.00 C ATOM 33 O SER A 3 -11.989 9.555 -2.528 1.00 0.00 O ATOM 34 CB SER A 3 -14.224 9.160 -4.596 1.00 0.00 C ATOM 35 OG SER A 3 -15.010 8.535 -3.585 1.00 0.00 O ATOM 0 H SER A 3 -13.654 12.412 -4.831 1.00 0.00 H new ATOM 0 HA SER A 3 -14.176 10.841 -3.281 1.00 0.00 H new ATOM 0 HB2 SER A 3 -14.853 9.382 -5.458 1.00 0.00 H new ATOM 0 HB3 SER A 3 -13.452 8.469 -4.934 1.00 0.00 H new ATOM 0 HG SER A 3 -15.412 7.716 -3.943 1.00 0.00 H new HETATM 40 N DPN A 4 -11.178 10.619 -4.351 1.00 0.00 N HETATM 41 CA DPN A 4 -9.787 10.421 -3.985 1.00 0.00 C HETATM 42 C DPN A 4 -9.473 11.078 -2.639 1.00 0.00 C HETATM 43 O DPN A 4 -8.622 10.599 -1.893 1.00 0.00 O HETATM 44 CB DPN A 4 -9.566 8.912 -3.865 1.00 0.00 C HETATM 45 CG DPN A 4 -8.797 8.299 -5.038 1.00 0.00 C HETATM 46 CD1 DPN A 4 -9.417 8.110 -6.233 1.00 0.00 C HETATM 47 CD2 DPN A 4 -7.493 7.944 -4.884 1.00 0.00 C HETATM 48 CE1 DPN A 4 -8.702 7.543 -7.321 1.00 0.00 C HETATM 49 CE2 DPN A 4 -6.779 7.377 -5.972 1.00 0.00 C HETATM 50 CZ DPN A 4 -7.399 7.188 -7.168 1.00 0.00 C HETATM 0 HZ DPN A 4 -6.851 6.752 -8.003 1.00 0.00 H new HETATM 0 HE2 DPN A 4 -5.734 7.093 -5.849 1.00 0.00 H new HETATM 0 HE1 DPN A 4 -9.199 7.392 -8.280 1.00 0.00 H new HETATM 0 HD2 DPN A 4 -6.996 8.095 -3.925 1.00 0.00 H new HETATM 0 HD1 DPN A 4 -10.462 8.394 -6.356 1.00 0.00 H new HETATM 0 HB3 DPN A 4 -9.024 8.707 -2.942 1.00 0.00 H new HETATM 0 HB2 DPN A 4 -10.535 8.419 -3.782 1.00 0.00 H new HETATM 0 HA DPN A 4 -9.138 10.869 -4.738 1.00 0.00 H new ATOM 60 N HIS A 5 -10.180 12.166 -2.370 1.00 0.00 N ATOM 61 CA HIS A 5 -9.989 12.894 -1.128 1.00 0.00 C ATOM 62 C HIS A 5 -10.239 11.960 0.058 1.00 0.00 C ATOM 63 O HIS A 5 -9.823 12.250 1.179 1.00 0.00 O ATOM 64 CB HIS A 5 -10.867 14.147 -1.091 1.00 0.00 C ATOM 65 CG HIS A 5 -11.043 14.733 0.289 1.00 0.00 C ATOM 66 ND1 HIS A 5 -9.984 15.205 1.045 1.00 0.00 N ATOM 67 CD2 HIS A 5 -12.165 14.920 1.042 1.00 0.00 C ATOM 68 CE1 HIS A 5 -10.459 15.651 2.198 1.00 0.00 C ATOM 69 NE2 HIS A 5 -11.811 15.474 2.194 1.00 0.00 N ATOM 0 H HIS A 5 -10.886 12.561 -2.991 1.00 0.00 H new ATOM 0 HA HIS A 5 -8.958 13.242 -1.062 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -10.430 14.904 -1.743 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -11.848 13.903 -1.499 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -13.172 14.661 0.749 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -9.877 16.080 3.001 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -12.445 15.726 2.952 1.00 0.00 H new HETATM 77 N 2ML A 6 -10.916 10.859 -0.230 1.00 0.00 N HETATM 78 CA 2ML A 6 -11.226 9.880 0.799 1.00 0.00 C HETATM 79 CB1 2ML A 6 -12.270 8.884 0.293 1.00 0.00 C HETATM 80 CB2 2ML A 6 -11.854 10.638 1.982 1.00 0.00 C HETATM 81 CG 2ML A 6 -13.668 9.450 0.035 1.00 0.00 C HETATM 82 CD1 2ML A 6 -14.418 8.608 -1.000 1.00 0.00 C HETATM 83 CD2 2ML A 6 -14.454 9.587 1.340 1.00 0.00 C HETATM 84 C 2ML A 6 -9.930 9.223 1.279 1.00 0.00 C HETATM 85 O 2ML A 6 -9.914 8.556 2.312 1.00 0.00 O HETATM 0 HD23 2ML A 6 -14.555 8.608 1.809 1.00 0.00 H new HETATM 0 HD22 2ML A 6 -13.924 10.259 2.015 1.00 0.00 H new HETATM 0 HD21 2ML A 6 -15.444 9.991 1.128 1.00 0.00 H new HETATM 0 HD13 2ML A 6 -13.863 8.606 -1.938 1.00 0.00 H new HETATM 0 HD12 2ML A 6 -14.517 7.586 -0.635 1.00 0.00 H new HETATM 0 HD11 2ML A 6 -15.409 9.032 -1.165 1.00 0.00 H new HETATM 0 HB23 2ML A 6 -11.146 11.376 2.359 1.00 0.00 H new HETATM 0 HB22 2ML A 6 -12.761 11.143 1.650 1.00 0.00 H new HETATM 0 HB21 2ML A 6 -12.101 9.933 2.776 1.00 0.00 H new HETATM 0 HB12 2ML A 6 -11.902 8.442 -0.633 1.00 0.00 H new HETATM 0 HB11 2ML A 6 -12.355 8.077 1.020 1.00 0.00 H new HETATM 0 HG 2ML A 6 -13.559 10.451 -0.382 1.00 0.00 H new HETATM 0 H2 2ML A 6 -11.381 10.810 -1.137 1.00 0.00 H new ATOM 99 N LEU A 7 -8.874 9.434 0.506 1.00 0.00 N ATOM 100 CA LEU A 7 -7.578 8.869 0.838 1.00 0.00 C ATOM 101 C LEU A 7 -6.488 9.618 0.070 1.00 0.00 C ATOM 102 O LEU A 7 -5.692 9.004 -0.640 1.00 0.00 O ATOM 103 CB LEU A 7 -7.574 7.358 0.599 1.00 0.00 C ATOM 104 CG LEU A 7 -8.179 6.888 -0.726 1.00 0.00 C ATOM 105 CD1 LEU A 7 -7.103 6.304 -1.643 1.00 0.00 C ATOM 106 CD2 LEU A 7 -9.324 5.901 -0.486 1.00 0.00 C ATOM 0 H LEU A 7 -8.890 9.989 -0.350 1.00 0.00 H new ATOM 0 HA LEU A 7 -7.366 8.999 1.899 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -6.544 7.004 0.651 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -8.117 6.880 1.414 1.00 0.00 H new ATOM 0 HG LEU A 7 -8.601 7.754 -1.235 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -7.559 5.978 -2.578 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -6.351 7.065 -1.853 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -6.630 5.453 -1.153 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -9.736 5.582 -1.443 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -8.948 5.032 0.054 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -10.104 6.385 0.102 1.00 0.00 H new ATOM 117 N ARG A 8 -6.487 10.933 0.235 1.00 0.00 N ATOM 118 CA ARG A 8 -5.507 11.771 -0.435 1.00 0.00 C ATOM 119 C ARG A 8 -4.471 12.281 0.568 1.00 0.00 C ATOM 120 O ARG A 8 -3.287 12.374 0.248 1.00 0.00 O ATOM 121 CB ARG A 8 -6.180 12.965 -1.116 1.00 0.00 C ATOM 122 CG ARG A 8 -6.636 12.603 -2.531 1.00 0.00 C ATOM 123 CD ARG A 8 -5.954 13.493 -3.572 1.00 0.00 C ATOM 124 NE ARG A 8 -6.522 14.859 -3.520 1.00 0.00 N ATOM 125 CZ ARG A 8 -6.001 15.913 -4.163 1.00 0.00 C ATOM 126 NH1 ARG A 8 -4.898 15.766 -4.908 1.00 0.00 N ATOM 127 NH2 ARG A 8 -6.584 17.116 -4.059 1.00 0.00 N ATOM 0 H ARG A 8 -7.149 11.439 0.823 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.013 11.164 -1.194 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -7.037 13.290 -0.526 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -5.485 13.804 -1.157 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -6.406 11.557 -2.735 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -7.718 12.712 -2.607 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -4.881 13.529 -3.385 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -6.090 13.071 -4.568 1.00 0.00 H new ATOM 0 HE ARG A 8 -7.362 15.007 -2.960 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -4.454 14.851 -4.986 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -4.502 16.569 -5.397 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -7.424 17.228 -3.491 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -6.188 17.919 -4.548 1.00 0.00 H new ATOM 138 N LYS A 9 -4.953 12.596 1.760 1.00 0.00 N ATOM 139 CA LYS A 9 -4.082 13.095 2.812 1.00 0.00 C ATOM 140 C LYS A 9 -3.284 11.930 3.401 1.00 0.00 C ATOM 141 O LYS A 9 -2.122 12.095 3.769 1.00 0.00 O ATOM 142 CB LYS A 9 -4.891 13.875 3.852 1.00 0.00 C ATOM 143 CG LYS A 9 -4.309 13.684 5.254 1.00 0.00 C ATOM 144 CD LYS A 9 -4.961 12.494 5.961 1.00 0.00 C ATOM 145 CE LYS A 9 -4.141 12.064 7.179 1.00 0.00 C ATOM 146 NZ LYS A 9 -4.276 13.054 8.270 1.00 0.00 N ATOM 0 H LYS A 9 -5.936 12.516 2.022 1.00 0.00 H new ATOM 0 HA LYS A 9 -3.360 13.804 2.406 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -4.893 14.935 3.596 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -5.928 13.541 3.836 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -3.233 13.526 5.186 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.462 14.589 5.842 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -5.971 12.761 6.273 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -5.052 11.659 5.266 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -4.477 11.086 7.524 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -3.092 11.961 6.901 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -3.713 12.747 9.089 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -3.934 13.980 7.943 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -5.276 13.132 8.546 1.00 0.00 H new HETATM 156 N NLE A 10 -3.939 10.781 3.472 1.00 0.00 N HETATM 157 CA NLE A 10 -3.303 9.590 4.009 1.00 0.00 C HETATM 158 C NLE A 10 -2.012 9.269 3.255 1.00 0.00 C HETATM 159 O NLE A 10 -0.964 9.076 3.868 1.00 0.00 O HETATM 160 CB NLE A 10 -4.271 8.397 3.912 1.00 0.00 C HETATM 161 CG NLE A 10 -3.720 7.223 4.741 1.00 0.00 C HETATM 162 CD NLE A 10 -3.088 6.185 3.799 1.00 0.00 C HETATM 163 CE NLE A 10 -1.675 5.835 4.297 1.00 0.00 C HETATM 0 HG3 NLE A 10 -2.978 7.583 5.453 1.00 0.00 H new HETATM 0 HG2 NLE A 10 -4.522 6.764 5.320 1.00 0.00 H new HETATM 0 HE3 NLE A 10 -1.061 6.735 4.310 1.00 0.00 H new HETATM 0 HE2 NLE A 10 -1.736 5.422 5.304 1.00 0.00 H new HETATM 0 HE1 NLE A 10 -1.226 5.099 3.630 1.00 0.00 H new HETATM 0 HD3 NLE A 10 -3.705 5.287 3.763 1.00 0.00 H new HETATM 0 HD2 NLE A 10 -3.040 6.580 2.784 1.00 0.00 H new HETATM 0 HB3 NLE A 10 -5.257 8.684 4.278 1.00 0.00 H new HETATM 0 HB2 NLE A 10 -4.392 8.096 2.871 1.00 0.00 H new HETATM 0 HA NLE A 10 -3.052 9.776 5.053 1.00 0.00 H new ATOM 175 N ILE A 11 -2.131 9.222 1.937 1.00 0.00 N ATOM 176 CA ILE A 11 -0.986 8.929 1.091 1.00 0.00 C ATOM 177 C ILE A 11 0.034 10.062 1.211 1.00 0.00 C ATOM 178 O ILE A 11 0.603 10.280 2.279 1.00 0.00 O ATOM 179 CB ILE A 11 -1.435 8.653 -0.345 1.00 0.00 C ATOM 180 CG1 ILE A 11 -2.516 7.571 -0.383 1.00 0.00 C ATOM 181 CG2 ILE A 11 -0.241 8.303 -1.236 1.00 0.00 C ATOM 182 CD1 ILE A 11 -3.333 7.658 -1.674 1.00 0.00 C ATOM 0 H ILE A 11 -3.003 9.382 1.433 1.00 0.00 H new ATOM 0 HA ILE A 11 -0.490 8.017 1.424 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.878 9.565 -0.745 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -2.054 6.587 -0.307 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -3.176 7.681 0.477 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -0.588 8.111 -2.251 1.00 0.00 H new ATOM 0 HG22 ILE A 11 0.463 9.135 -1.244 1.00 0.00 H new ATOM 0 HG23 ILE A 11 0.254 7.413 -0.848 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.094 6.878 -1.676 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.814 8.634 -1.735 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -2.674 7.524 -2.532 1.00 0.00 H new ATOM 193 N GLU A 12 0.235 10.754 0.098 1.00 0.00 N ATOM 194 CA GLU A 12 1.176 11.860 0.064 1.00 0.00 C ATOM 195 C GLU A 12 2.302 11.630 1.075 1.00 0.00 C ATOM 196 O GLU A 12 3.284 10.955 0.772 1.00 0.00 O ATOM 197 CB GLU A 12 0.468 13.191 0.326 1.00 0.00 C ATOM 198 CG GLU A 12 -0.423 13.579 -0.856 1.00 0.00 C ATOM 199 CD GLU A 12 -0.579 15.098 -0.949 1.00 0.00 C ATOM 200 OE1 GLU A 12 0.466 15.768 -1.100 1.00 0.00 O ATOM 201 OE2 GLU A 12 -1.739 15.555 -0.870 1.00 0.00 O ATOM 0 H GLU A 12 -0.238 10.569 -0.787 1.00 0.00 H new ATOM 0 HA GLU A 12 1.613 11.909 -0.933 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -0.135 13.115 1.231 1.00 0.00 H new ATOM 0 HB3 GLU A 12 1.208 13.972 0.501 1.00 0.00 H new ATOM 0 HG2 GLU A 12 0.008 13.197 -1.782 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -1.403 13.115 -0.745 1.00 0.00 H new ATOM 206 N ILE A 13 2.121 12.203 2.256 1.00 0.00 N ATOM 207 CA ILE A 13 3.109 12.070 3.312 1.00 0.00 C ATOM 208 C ILE A 13 3.681 10.651 3.292 1.00 0.00 C ATOM 209 O ILE A 13 4.869 10.461 3.040 1.00 0.00 O ATOM 210 CB ILE A 13 2.508 12.472 4.661 1.00 0.00 C ATOM 211 CG1 ILE A 13 2.349 13.991 4.760 1.00 0.00 C ATOM 212 CG2 ILE A 13 3.332 11.905 5.819 1.00 0.00 C ATOM 213 CD1 ILE A 13 3.707 14.674 4.937 1.00 0.00 C ATOM 0 H ILE A 13 1.304 12.761 2.504 1.00 0.00 H new ATOM 0 HA ILE A 13 3.942 12.753 3.144 1.00 0.00 H new ATOM 0 HB ILE A 13 1.510 12.039 4.733 1.00 0.00 H new ATOM 0 HG12 ILE A 13 1.862 14.369 3.861 1.00 0.00 H new ATOM 0 HG13 ILE A 13 1.701 14.238 5.601 1.00 0.00 H new ATOM 0 HG21 ILE A 13 2.884 12.205 6.766 1.00 0.00 H new ATOM 0 HG22 ILE A 13 3.349 10.817 5.755 1.00 0.00 H new ATOM 0 HG23 ILE A 13 4.351 12.288 5.762 1.00 0.00 H new ATOM 0 HD11 ILE A 13 3.566 15.753 5.005 1.00 0.00 H new ATOM 0 HD12 ILE A 13 4.180 14.312 5.850 1.00 0.00 H new ATOM 0 HD13 ILE A 13 4.344 14.444 4.083 1.00 0.00 H new ATOM 224 N GLU A 14 2.808 9.692 3.563 1.00 0.00 N ATOM 225 CA GLU A 14 3.213 8.296 3.580 1.00 0.00 C ATOM 226 C GLU A 14 4.113 7.990 2.381 1.00 0.00 C ATOM 227 O GLU A 14 5.177 7.394 2.536 1.00 0.00 O ATOM 228 CB GLU A 14 1.992 7.372 3.600 1.00 0.00 C ATOM 229 CG GLU A 14 1.807 6.739 4.981 1.00 0.00 C ATOM 230 CD GLU A 14 2.088 5.236 4.936 1.00 0.00 C ATOM 231 OE1 GLU A 14 3.138 4.871 4.366 1.00 0.00 O ATOM 232 OE2 GLU A 14 1.245 4.485 5.475 1.00 0.00 O ATOM 0 H GLU A 14 1.823 9.853 3.772 1.00 0.00 H new ATOM 0 HA GLU A 14 3.782 8.113 4.492 1.00 0.00 H new ATOM 0 HB2 GLU A 14 1.099 7.937 3.332 1.00 0.00 H new ATOM 0 HB3 GLU A 14 2.111 6.590 2.850 1.00 0.00 H new ATOM 0 HG2 GLU A 14 2.476 7.217 5.697 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.789 6.912 5.331 1.00 0.00 H new ATOM 237 N LYS A 15 3.651 8.410 1.212 1.00 0.00 N ATOM 238 CA LYS A 15 4.401 8.188 -0.013 1.00 0.00 C ATOM 239 C LYS A 15 5.731 8.940 0.066 1.00 0.00 C ATOM 240 O LYS A 15 6.796 8.336 -0.041 1.00 0.00 O ATOM 241 CB LYS A 15 3.555 8.558 -1.233 1.00 0.00 C ATOM 242 CG LYS A 15 3.201 7.315 -2.052 1.00 0.00 C ATOM 243 CD LYS A 15 2.628 6.214 -1.158 1.00 0.00 C ATOM 244 CE LYS A 15 1.672 5.313 -1.942 1.00 0.00 C ATOM 245 NZ LYS A 15 2.059 3.893 -1.793 1.00 0.00 N ATOM 0 H LYS A 15 2.767 8.903 1.087 1.00 0.00 H new ATOM 0 HA LYS A 15 4.639 7.131 -0.129 1.00 0.00 H new ATOM 0 HB2 LYS A 15 2.642 9.057 -0.909 1.00 0.00 H new ATOM 0 HB3 LYS A 15 4.100 9.266 -1.857 1.00 0.00 H new ATOM 0 HG2 LYS A 15 2.476 7.577 -2.822 1.00 0.00 H new ATOM 0 HG3 LYS A 15 4.090 6.947 -2.564 1.00 0.00 H new ATOM 0 HD2 LYS A 15 3.441 5.616 -0.745 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.102 6.662 -0.315 1.00 0.00 H new ATOM 0 HE2 LYS A 15 0.652 5.457 -1.585 1.00 0.00 H new ATOM 0 HE3 LYS A 15 1.683 5.591 -2.996 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 1.400 3.295 -2.331 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 3.024 3.757 -2.155 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 2.025 3.628 -0.788 1.00 0.00 H new ATOM 255 N GLN A 16 5.623 10.248 0.251 1.00 0.00 N ATOM 256 CA GLN A 16 6.805 11.089 0.345 1.00 0.00 C ATOM 257 C GLN A 16 7.876 10.407 1.197 1.00 0.00 C ATOM 258 O GLN A 16 8.992 10.177 0.732 1.00 0.00 O ATOM 259 CB GLN A 16 6.453 12.468 0.906 1.00 0.00 C ATOM 260 CG GLN A 16 7.697 13.352 1.008 1.00 0.00 C ATOM 261 CD GLN A 16 7.908 13.840 2.443 1.00 0.00 C ATOM 262 OE1 GLN A 16 7.922 12.866 3.348 1.00 0.00 O flip ATOM 263 NE2 GLN A 16 8.048 15.022 2.710 1.00 0.00 N flip ATOM 0 H GLN A 16 4.737 10.745 0.338 1.00 0.00 H new ATOM 0 HA GLN A 16 7.205 11.233 -0.659 1.00 0.00 H new ATOM 0 HB2 GLN A 16 5.713 12.947 0.265 1.00 0.00 H new ATOM 0 HB3 GLN A 16 5.998 12.359 1.891 1.00 0.00 H new ATOM 0 HG2 GLN A 16 8.573 12.793 0.678 1.00 0.00 H new ATOM 0 HG3 GLN A 16 7.595 14.208 0.341 1.00 0.00 H new ATOM 0 HE21 GLN A 16 8.027 15.719 1.966 1.00 0.00 H new ATOM 0 HE22 GLN A 16 8.186 15.313 3.678 1.00 0.00 H new ATOM 270 N GLU A 17 7.501 10.102 2.430 1.00 0.00 N ATOM 271 CA GLU A 17 8.415 9.450 3.351 1.00 0.00 C ATOM 272 C GLU A 17 8.744 8.037 2.864 1.00 0.00 C ATOM 273 O GLU A 17 9.913 7.675 2.742 1.00 0.00 O ATOM 274 CB GLU A 17 7.838 9.420 4.769 1.00 0.00 C ATOM 275 CG GLU A 17 8.789 10.092 5.762 1.00 0.00 C ATOM 276 CD GLU A 17 9.932 9.150 6.148 1.00 0.00 C ATOM 277 OE1 GLU A 17 10.671 8.747 5.224 1.00 0.00 O ATOM 278 OE2 GLU A 17 10.040 8.855 7.358 1.00 0.00 O ATOM 0 H GLU A 17 6.575 10.295 2.813 1.00 0.00 H new ATOM 0 HA GLU A 17 9.339 10.027 3.382 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.873 9.927 4.784 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.660 8.388 5.071 1.00 0.00 H new ATOM 0 HG2 GLU A 17 9.196 11.003 5.322 1.00 0.00 H new ATOM 0 HG3 GLU A 17 8.239 10.388 6.655 1.00 0.00 H new ATOM 283 N LYS A 18 7.691 7.278 2.599 1.00 0.00 N ATOM 284 CA LYS A 18 7.852 5.912 2.128 1.00 0.00 C ATOM 285 C LYS A 18 8.317 5.933 0.670 1.00 0.00 C ATOM 286 O LYS A 18 8.954 6.889 0.231 1.00 0.00 O ATOM 287 CB LYS A 18 6.568 5.112 2.353 1.00 0.00 C ATOM 288 CG LYS A 18 6.875 3.627 2.550 1.00 0.00 C ATOM 289 CD LYS A 18 6.229 3.099 3.834 1.00 0.00 C ATOM 290 CE LYS A 18 7.173 3.258 5.027 1.00 0.00 C ATOM 291 NZ LYS A 18 6.473 3.903 6.161 1.00 0.00 N ATOM 0 H LYS A 18 6.723 7.583 2.701 1.00 0.00 H new ATOM 0 HA LYS A 18 8.623 5.399 2.702 1.00 0.00 H new ATOM 0 HB2 LYS A 18 6.044 5.498 3.227 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.902 5.239 1.500 1.00 0.00 H new ATOM 0 HG2 LYS A 18 6.509 3.060 1.694 1.00 0.00 H new ATOM 0 HG3 LYS A 18 7.954 3.478 2.593 1.00 0.00 H new ATOM 0 HD2 LYS A 18 5.300 3.637 4.026 1.00 0.00 H new ATOM 0 HD3 LYS A 18 5.969 2.048 3.709 1.00 0.00 H new ATOM 0 HE2 LYS A 18 7.550 2.282 5.333 1.00 0.00 H new ATOM 0 HE3 LYS A 18 8.037 3.857 4.737 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 7.129 4.003 6.962 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 6.135 4.843 5.871 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 5.663 3.317 6.448 1.00 0.00 H new ATOM 301 N GLU A 19 7.980 4.866 -0.039 1.00 0.00 N ATOM 302 CA GLU A 19 8.355 4.748 -1.438 1.00 0.00 C ATOM 303 C GLU A 19 9.878 4.712 -1.578 1.00 0.00 C ATOM 304 O GLU A 19 10.460 3.648 -1.783 1.00 0.00 O ATOM 305 CB GLU A 19 7.756 5.890 -2.264 1.00 0.00 C ATOM 306 CG GLU A 19 6.309 5.581 -2.655 1.00 0.00 C ATOM 307 CD GLU A 19 5.931 6.293 -3.957 1.00 0.00 C ATOM 308 OE1 GLU A 19 6.124 7.526 -4.005 1.00 0.00 O ATOM 309 OE2 GLU A 19 5.457 5.586 -4.872 1.00 0.00 O ATOM 0 H GLU A 19 7.451 4.075 0.329 1.00 0.00 H new ATOM 0 HA GLU A 19 7.952 3.812 -1.825 1.00 0.00 H new ATOM 0 HB2 GLU A 19 7.792 6.816 -1.691 1.00 0.00 H new ATOM 0 HB3 GLU A 19 8.354 6.047 -3.162 1.00 0.00 H new ATOM 0 HG2 GLU A 19 6.182 4.505 -2.774 1.00 0.00 H new ATOM 0 HG3 GLU A 19 5.637 5.895 -1.856 1.00 0.00 H new ATOM 314 N LYS A 20 10.480 5.887 -1.462 1.00 0.00 N ATOM 315 CA LYS A 20 11.925 6.002 -1.574 1.00 0.00 C ATOM 316 C LYS A 20 12.582 4.822 -0.855 1.00 0.00 C ATOM 317 O LYS A 20 13.363 4.084 -1.454 1.00 0.00 O ATOM 318 CB LYS A 20 12.393 7.369 -1.070 1.00 0.00 C ATOM 319 CG LYS A 20 11.654 8.500 -1.786 1.00 0.00 C ATOM 320 CD LYS A 20 12.639 9.476 -2.433 1.00 0.00 C ATOM 321 CE LYS A 20 13.090 8.970 -3.805 1.00 0.00 C ATOM 322 NZ LYS A 20 13.233 10.098 -4.751 1.00 0.00 N ATOM 0 H LYS A 20 9.994 6.767 -1.292 1.00 0.00 H new ATOM 0 HA LYS A 20 12.233 5.951 -2.618 1.00 0.00 H new ATOM 0 HB2 LYS A 20 12.223 7.442 0.004 1.00 0.00 H new ATOM 0 HB3 LYS A 20 13.466 7.472 -1.231 1.00 0.00 H new ATOM 0 HG2 LYS A 20 10.996 8.084 -2.548 1.00 0.00 H new ATOM 0 HG3 LYS A 20 11.022 9.033 -1.076 1.00 0.00 H new ATOM 0 HD2 LYS A 20 12.171 10.455 -2.538 1.00 0.00 H new ATOM 0 HD3 LYS A 20 13.506 9.605 -1.786 1.00 0.00 H new ATOM 0 HE2 LYS A 20 14.040 8.444 -3.711 1.00 0.00 H new ATOM 0 HE3 LYS A 20 12.365 8.253 -4.191 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 13.540 9.738 -5.677 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 12.319 10.583 -4.854 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 13.941 10.768 -4.388 1.00 0.00 H new ATOM 332 N GLN A 21 12.243 4.682 0.418 1.00 0.00 N ATOM 333 CA GLN A 21 12.791 3.604 1.223 1.00 0.00 C ATOM 334 C GLN A 21 12.401 2.248 0.633 1.00 0.00 C ATOM 335 O GLN A 21 13.244 1.363 0.492 1.00 0.00 O ATOM 336 CB GLN A 21 12.333 3.721 2.679 1.00 0.00 C ATOM 337 CG GLN A 21 13.179 4.745 3.439 1.00 0.00 C ATOM 338 CD GLN A 21 14.578 4.196 3.727 1.00 0.00 C ATOM 339 OE1 GLN A 21 14.773 3.328 4.561 1.00 0.00 O ATOM 340 NE2 GLN A 21 15.538 4.749 2.991 1.00 0.00 N ATOM 0 H GLN A 21 11.596 5.297 0.912 1.00 0.00 H new ATOM 0 HA GLN A 21 13.878 3.684 1.210 1.00 0.00 H new ATOM 0 HB2 GLN A 21 11.284 4.015 2.712 1.00 0.00 H new ATOM 0 HB3 GLN A 21 12.407 2.749 3.167 1.00 0.00 H new ATOM 0 HG2 GLN A 21 13.258 5.662 2.855 1.00 0.00 H new ATOM 0 HG3 GLN A 21 12.687 5.005 4.376 1.00 0.00 H new ATOM 0 HE21 GLN A 21 15.306 5.472 2.310 1.00 0.00 H new ATOM 0 HE22 GLN A 21 16.506 4.450 3.108 1.00 0.00 H new ATOM 347 N GLN A 22 11.123 2.127 0.303 1.00 0.00 N ATOM 348 CA GLN A 22 10.611 0.894 -0.268 1.00 0.00 C ATOM 349 C GLN A 22 11.351 0.563 -1.566 1.00 0.00 C ATOM 350 O GLN A 22 12.238 1.306 -1.986 1.00 0.00 O ATOM 351 CB GLN A 22 9.103 0.984 -0.505 1.00 0.00 C ATOM 352 CG GLN A 22 8.380 1.489 0.745 1.00 0.00 C ATOM 353 CD GLN A 22 8.848 0.735 1.991 1.00 0.00 C ATOM 354 OE1 GLN A 22 9.463 1.287 2.889 1.00 0.00 O ATOM 355 NE2 GLN A 22 8.524 -0.556 1.996 1.00 0.00 N ATOM 0 H GLN A 22 10.427 2.864 0.421 1.00 0.00 H new ATOM 0 HA GLN A 22 10.786 0.087 0.444 1.00 0.00 H new ATOM 0 HB2 GLN A 22 8.902 1.654 -1.341 1.00 0.00 H new ATOM 0 HB3 GLN A 22 8.716 0.003 -0.782 1.00 0.00 H new ATOM 0 HG2 GLN A 22 8.565 2.556 0.870 1.00 0.00 H new ATOM 0 HG3 GLN A 22 7.304 1.364 0.623 1.00 0.00 H new ATOM 0 HE21 GLN A 22 8.008 -0.955 1.212 1.00 0.00 H new ATOM 0 HE22 GLN A 22 8.792 -1.146 2.784 1.00 0.00 H new ATOM 362 N ALA A 23 10.961 -0.553 -2.164 1.00 0.00 N ATOM 363 CA ALA A 23 11.576 -0.991 -3.406 1.00 0.00 C ATOM 364 C ALA A 23 13.006 -1.459 -3.124 1.00 0.00 C ATOM 365 O ALA A 23 13.326 -2.633 -3.307 1.00 0.00 O ATOM 366 CB ALA A 23 11.527 0.145 -4.429 1.00 0.00 C ATOM 0 H ALA A 23 10.227 -1.167 -1.812 1.00 0.00 H new ATOM 0 HA ALA A 23 11.029 -1.834 -3.828 1.00 0.00 H new ATOM 0 HB1 ALA A 23 11.988 -0.184 -5.360 1.00 0.00 H new ATOM 0 HB2 ALA A 23 10.489 0.422 -4.616 1.00 0.00 H new ATOM 0 HB3 ALA A 23 12.068 1.008 -4.041 1.00 0.00 H new ATOM 372 N GLU A 24 13.827 -0.517 -2.684 1.00 0.00 N ATOM 373 CA GLU A 24 15.214 -0.818 -2.374 1.00 0.00 C ATOM 374 C GLU A 24 15.305 -1.634 -1.083 1.00 0.00 C ATOM 375 O GLU A 24 16.333 -2.251 -0.806 1.00 0.00 O ATOM 376 CB GLU A 24 16.045 0.463 -2.272 1.00 0.00 C ATOM 377 CG GLU A 24 17.408 0.184 -1.637 1.00 0.00 C ATOM 378 CD GLU A 24 18.243 -0.748 -2.519 1.00 0.00 C ATOM 379 OE1 GLU A 24 19.379 -0.407 -2.877 1.00 0.00 O ATOM 0 H GLU A 24 13.558 0.456 -2.535 1.00 0.00 H new ATOM 0 HA GLU A 24 15.625 -1.415 -3.188 1.00 0.00 H new ATOM 0 HB2 GLU A 24 16.183 0.891 -3.265 1.00 0.00 H new ATOM 0 HB3 GLU A 24 15.508 1.203 -1.678 1.00 0.00 H new ATOM 0 HG2 GLU A 24 17.942 1.122 -1.486 1.00 0.00 H new ATOM 0 HG3 GLU A 24 17.270 -0.266 -0.654 1.00 0.00 H new ATOM 386 N ASN A 25 14.218 -1.612 -0.328 1.00 0.00 N ATOM 387 CA ASN A 25 14.161 -2.343 0.926 1.00 0.00 C ATOM 388 C ASN A 25 13.040 -3.381 0.857 1.00 0.00 C ATOM 389 O ASN A 25 12.494 -3.780 1.885 1.00 0.00 O ATOM 390 CB ASN A 25 13.865 -1.404 2.098 1.00 0.00 C ATOM 391 CG ASN A 25 15.134 -1.108 2.898 1.00 0.00 C ATOM 392 OD1 ASN A 25 15.741 -1.982 3.495 1.00 0.00 O ATOM 393 ND2 ASN A 25 15.501 0.171 2.877 1.00 0.00 N ATOM 0 H ASN A 25 13.368 -1.099 -0.561 1.00 0.00 H new ATOM 0 HA ASN A 25 15.128 -2.821 1.082 1.00 0.00 H new ATOM 0 HB2 ASN A 25 13.441 -0.472 1.724 1.00 0.00 H new ATOM 0 HB3 ASN A 25 13.117 -1.855 2.750 1.00 0.00 H new ATOM 0 HD21 ASN A 25 16.336 0.470 3.381 1.00 0.00 H new ATOM 0 HD22 ASN A 25 14.947 0.852 2.357 1.00 0.00 H new ATOM 399 N ASN A 26 12.730 -3.791 -0.364 1.00 0.00 N ATOM 400 CA ASN A 26 11.683 -4.775 -0.580 1.00 0.00 C ATOM 401 C ASN A 26 12.289 -6.023 -1.226 1.00 0.00 C ATOM 402 O ASN A 26 11.932 -7.145 -0.871 1.00 0.00 O ATOM 403 CB ASN A 26 10.603 -4.234 -1.519 1.00 0.00 C ATOM 404 CG ASN A 26 9.332 -3.878 -0.745 1.00 0.00 C ATOM 405 OD1 ASN A 26 8.256 -4.396 -0.997 1.00 0.00 O ATOM 406 ND2 ASN A 26 9.515 -2.969 0.207 1.00 0.00 N ATOM 0 H ASN A 26 13.186 -3.460 -1.214 1.00 0.00 H new ATOM 0 HA ASN A 26 11.236 -5.009 0.386 1.00 0.00 H new ATOM 0 HB2 ASN A 26 10.976 -3.351 -2.038 1.00 0.00 H new ATOM 0 HB3 ASN A 26 10.373 -4.978 -2.281 1.00 0.00 H new ATOM 0 HD21 ASN A 26 8.728 -2.665 0.780 1.00 0.00 H new ATOM 0 HD22 ASN A 26 10.443 -2.576 0.365 1.00 0.00 H new ATOM 412 N LYS A 27 13.195 -5.785 -2.164 1.00 0.00 N ATOM 413 CA LYS A 27 13.853 -6.875 -2.863 1.00 0.00 C ATOM 414 C LYS A 27 14.472 -7.830 -1.840 1.00 0.00 C ATOM 415 O LYS A 27 14.634 -9.019 -2.114 1.00 0.00 O ATOM 416 CB LYS A 27 14.857 -6.331 -3.880 1.00 0.00 C ATOM 417 CG LYS A 27 16.102 -5.779 -3.182 1.00 0.00 C ATOM 418 CD LYS A 27 16.077 -4.250 -3.144 1.00 0.00 C ATOM 419 CE LYS A 27 17.440 -3.670 -3.527 1.00 0.00 C ATOM 420 NZ LYS A 27 17.633 -2.342 -2.903 1.00 0.00 N ATOM 0 H LYS A 27 13.488 -4.853 -2.456 1.00 0.00 H new ATOM 0 HA LYS A 27 13.129 -7.449 -3.440 1.00 0.00 H new ATOM 0 HB2 LYS A 27 15.145 -7.123 -4.571 1.00 0.00 H new ATOM 0 HB3 LYS A 27 14.390 -5.545 -4.473 1.00 0.00 H new ATOM 0 HG2 LYS A 27 16.157 -6.171 -2.166 1.00 0.00 H new ATOM 0 HG3 LYS A 27 16.997 -6.119 -3.704 1.00 0.00 H new ATOM 0 HD2 LYS A 27 15.314 -3.878 -3.828 1.00 0.00 H new ATOM 0 HD3 LYS A 27 15.802 -3.912 -2.145 1.00 0.00 H new ATOM 0 HE2 LYS A 27 18.232 -4.347 -3.208 1.00 0.00 H new ATOM 0 HE3 LYS A 27 17.513 -3.583 -4.611 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 18.648 -2.121 -2.864 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 17.142 -1.619 -3.467 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 17.244 -2.352 -1.939 1.00 0.00 H new ATOM 432 N LEU A 28 14.799 -7.276 -0.682 1.00 0.00 N ATOM 433 CA LEU A 28 15.395 -8.065 0.383 1.00 0.00 C ATOM 434 C LEU A 28 14.304 -8.874 1.086 1.00 0.00 C ATOM 435 O LEU A 28 14.586 -9.903 1.698 1.00 0.00 O ATOM 436 CB LEU A 28 16.200 -7.168 1.327 1.00 0.00 C ATOM 437 CG LEU A 28 15.423 -6.035 1.999 1.00 0.00 C ATOM 438 CD1 LEU A 28 14.989 -6.429 3.411 1.00 0.00 C ATOM 439 CD2 LEU A 28 16.232 -4.735 1.990 1.00 0.00 C ATOM 0 H LEU A 28 14.663 -6.290 -0.458 1.00 0.00 H new ATOM 0 HA LEU A 28 16.108 -8.781 -0.027 1.00 0.00 H new ATOM 0 HB2 LEU A 28 16.638 -7.793 2.105 1.00 0.00 H new ATOM 0 HB3 LEU A 28 17.026 -6.732 0.766 1.00 0.00 H new ATOM 0 HG LEU A 28 14.516 -5.855 1.422 1.00 0.00 H new ATOM 0 HD11 LEU A 28 14.439 -5.605 3.866 1.00 0.00 H new ATOM 0 HD12 LEU A 28 14.349 -7.310 3.362 1.00 0.00 H new ATOM 0 HD13 LEU A 28 15.870 -6.653 4.013 1.00 0.00 H new ATOM 0 HD21 LEU A 28 15.657 -3.945 2.474 1.00 0.00 H new ATOM 0 HD22 LEU A 28 17.167 -4.885 2.529 1.00 0.00 H new ATOM 0 HD23 LEU A 28 16.448 -4.448 0.961 1.00 0.00 H new ATOM 450 N LEU A 29 13.080 -8.379 0.974 1.00 0.00 N ATOM 451 CA LEU A 29 11.944 -9.044 1.591 1.00 0.00 C ATOM 452 C LEU A 29 11.448 -10.158 0.667 1.00 0.00 C ATOM 453 O LEU A 29 11.028 -11.215 1.134 1.00 0.00 O ATOM 454 CB LEU A 29 10.865 -8.026 1.962 1.00 0.00 C ATOM 455 CG LEU A 29 9.660 -7.952 1.020 1.00 0.00 C ATOM 456 CD1 LEU A 29 8.567 -8.932 1.450 1.00 0.00 C ATOM 457 CD2 LEU A 29 9.135 -6.519 0.914 1.00 0.00 C ATOM 0 H LEU A 29 12.850 -7.525 0.465 1.00 0.00 H new ATOM 0 HA LEU A 29 12.240 -9.515 2.528 1.00 0.00 H new ATOM 0 HB2 LEU A 29 10.504 -8.258 2.964 1.00 0.00 H new ATOM 0 HB3 LEU A 29 11.325 -7.039 2.009 1.00 0.00 H new ATOM 0 HG LEU A 29 9.986 -8.250 0.024 1.00 0.00 H new ATOM 0 HD11 LEU A 29 7.723 -8.859 0.764 1.00 0.00 H new ATOM 0 HD12 LEU A 29 8.962 -9.948 1.433 1.00 0.00 H new ATOM 0 HD13 LEU A 29 8.236 -8.688 2.460 1.00 0.00 H new ATOM 0 HD21 LEU A 29 8.279 -6.494 0.239 1.00 0.00 H new ATOM 0 HD22 LEU A 29 8.830 -6.170 1.900 1.00 0.00 H new ATOM 0 HD23 LEU A 29 9.921 -5.871 0.527 1.00 0.00 H new ATOM 468 N LEU A 30 11.513 -9.883 -0.628 1.00 0.00 N ATOM 469 CA LEU A 30 11.076 -10.848 -1.621 1.00 0.00 C ATOM 470 C LEU A 30 12.004 -12.064 -1.588 1.00 0.00 C ATOM 471 O LEU A 30 11.550 -13.201 -1.710 1.00 0.00 O ATOM 472 CB LEU A 30 10.972 -10.191 -2.999 1.00 0.00 C ATOM 473 CG LEU A 30 9.569 -10.121 -3.605 1.00 0.00 C ATOM 474 CD1 LEU A 30 9.222 -8.689 -4.019 1.00 0.00 C ATOM 475 CD2 LEU A 30 9.423 -11.106 -4.766 1.00 0.00 C ATOM 0 H LEU A 30 11.862 -9.005 -1.012 1.00 0.00 H new ATOM 0 HA LEU A 30 10.073 -11.205 -1.388 1.00 0.00 H new ATOM 0 HB2 LEU A 30 11.366 -9.177 -2.927 1.00 0.00 H new ATOM 0 HB3 LEU A 30 11.617 -10.735 -3.689 1.00 0.00 H new ATOM 0 HG LEU A 30 8.851 -10.418 -2.840 1.00 0.00 H new ATOM 0 HD11 LEU A 30 8.220 -8.667 -4.447 1.00 0.00 H new ATOM 0 HD12 LEU A 30 9.258 -8.039 -3.145 1.00 0.00 H new ATOM 0 HD13 LEU A 30 9.941 -8.340 -4.761 1.00 0.00 H new ATOM 0 HD21 LEU A 30 8.416 -11.036 -5.178 1.00 0.00 H new ATOM 0 HD22 LEU A 30 10.150 -10.865 -5.541 1.00 0.00 H new ATOM 0 HD23 LEU A 30 9.598 -12.120 -4.407 1.00 0.00 H new ATOM 486 N ASP A 31 13.289 -11.784 -1.423 1.00 0.00 N ATOM 487 CA ASP A 31 14.285 -12.840 -1.373 1.00 0.00 C ATOM 488 C ASP A 31 13.774 -13.975 -0.484 1.00 0.00 C ATOM 489 O ASP A 31 13.714 -15.125 -0.915 1.00 0.00 O ATOM 490 CB ASP A 31 15.600 -12.329 -0.779 1.00 0.00 C ATOM 491 CG ASP A 31 16.807 -13.242 -1.000 1.00 0.00 C ATOM 492 OD1 ASP A 31 16.809 -13.939 -2.037 1.00 0.00 O ATOM 493 OD2 ASP A 31 17.701 -13.223 -0.126 1.00 0.00 O ATOM 0 H ASP A 31 13.663 -10.840 -1.322 1.00 0.00 H new ATOM 0 HA ASP A 31 14.460 -13.187 -2.391 1.00 0.00 H new ATOM 0 HB2 ASP A 31 15.819 -11.351 -1.208 1.00 0.00 H new ATOM 0 HB3 ASP A 31 15.465 -12.184 0.293 1.00 0.00 H new HETATM 497 N 2ML A 32 13.419 -13.612 0.740 1.00 0.00 N HETATM 498 CA 2ML A 32 12.915 -14.587 1.692 1.00 0.00 C HETATM 499 CB1 2ML A 32 12.687 -13.934 3.057 1.00 0.00 C HETATM 500 CB2 2ML A 32 14.004 -15.658 1.877 1.00 0.00 C HETATM 501 CG 2ML A 32 11.267 -13.432 3.330 1.00 0.00 C HETATM 502 CD1 2ML A 32 10.368 -14.567 3.821 1.00 0.00 C HETATM 503 CD2 2ML A 32 11.282 -12.251 4.304 1.00 0.00 C HETATM 504 C 2ML A 32 11.668 -15.260 1.115 1.00 0.00 C HETATM 505 O 2ML A 32 11.516 -16.476 1.208 1.00 0.00 O HETATM 0 HD23 2ML A 32 11.730 -12.563 5.247 1.00 0.00 H new HETATM 0 HD22 2ML A 32 11.865 -11.435 3.878 1.00 0.00 H new HETATM 0 HD21 2ML A 32 10.261 -11.913 4.482 1.00 0.00 H new HETATM 0 HD13 2ML A 32 10.322 -15.349 3.063 1.00 0.00 H new HETATM 0 HD12 2ML A 32 10.775 -14.980 4.744 1.00 0.00 H new HETATM 0 HD11 2ML A 32 9.365 -14.182 4.007 1.00 0.00 H new HETATM 0 HB23 2ML A 32 14.213 -16.134 0.919 1.00 0.00 H new HETATM 0 HB22 2ML A 32 14.913 -15.191 2.256 1.00 0.00 H new HETATM 0 HB21 2ML A 32 13.659 -16.409 2.588 1.00 0.00 H new HETATM 0 HB12 2ML A 32 12.952 -14.654 3.831 1.00 0.00 H new HETATM 0 HB11 2ML A 32 13.374 -13.093 3.155 1.00 0.00 H new HETATM 0 HG 2ML A 32 10.846 -13.072 2.391 1.00 0.00 H new HETATM 0 H2 2ML A 32 13.570 -12.646 1.031 1.00 0.00 H new ATOM 519 N ILE A 33 10.806 -14.439 0.533 1.00 0.00 N ATOM 520 CA ILE A 33 9.577 -14.939 -0.057 1.00 0.00 C ATOM 521 C ILE A 33 9.917 -15.819 -1.262 1.00 0.00 C ATOM 522 O ILE A 33 9.965 -17.044 -1.148 1.00 0.00 O ATOM 523 CB ILE A 33 8.631 -13.783 -0.389 1.00 0.00 C ATOM 524 CG1 ILE A 33 8.180 -13.063 0.883 1.00 0.00 C ATOM 525 CG2 ILE A 33 7.446 -14.266 -1.226 1.00 0.00 C ATOM 526 CD1 ILE A 33 7.615 -11.678 0.558 1.00 0.00 C ATOM 0 H ILE A 33 10.935 -13.430 0.458 1.00 0.00 H new ATOM 0 HA ILE A 33 9.040 -15.565 0.656 1.00 0.00 H new ATOM 0 HB ILE A 33 9.176 -13.058 -0.994 1.00 0.00 H new ATOM 0 HG12 ILE A 33 7.423 -13.658 1.393 1.00 0.00 H new ATOM 0 HG13 ILE A 33 9.022 -12.965 1.568 1.00 0.00 H new ATOM 0 HG21 ILE A 33 6.790 -13.424 -1.448 1.00 0.00 H new ATOM 0 HG22 ILE A 33 7.811 -14.697 -2.158 1.00 0.00 H new ATOM 0 HG23 ILE A 33 6.891 -15.022 -0.670 1.00 0.00 H new ATOM 0 HD11 ILE A 33 7.302 -11.187 1.480 1.00 0.00 H new ATOM 0 HD12 ILE A 33 8.383 -11.077 0.070 1.00 0.00 H new ATOM 0 HD13 ILE A 33 6.758 -11.782 -0.107 1.00 0.00 H new HETATM 537 N NH2 A 34 10.144 -15.162 -2.389 1.00 0.00 N TER 540 NH2 A 34