USER MOD reduce.3.24.130724 H: found=0, std=0, add=294, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 261 hydrogens (59 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 H : A 4 DPN N : A 3 THR C :(H bumps) USER MOD NoAdj-H: A 13 NLE H : A 13 NLE N : A 12 GLU C :(H bumps) USER MOD NoAdj-H: A 19 2ML H2 : A 19 2ML N : A 18 GLN C :(H bumps) USER MOD NoAdj-H: A 19 2ML H : A 19 2ML N : A 18 GLN C :(H bumps) USER MOD NoAdj-H: A 25 LYS HZ1 : A 25 LYS NZ : A 22 GLU CD :(NH2R) USER MOD NoAdj-H: A 25 LYS HZ2 : A 25 LYS NZ : A 22 GLU CD :(NH2R) USER MOD NoAdj-H: A 30 NLE HN2 : A 30 NLE N : A 29 LEU C :(H bumps) USER MOD NoAdj-H: A 30 NLE H : A 30 NLE N : A 29 LEU C :(H bumps) USER MOD NoAdj-H: A 32 2ML H : A 32 2ML N : A 31 GLU C :(H bumps) USER MOD Set 1.1: A 25 LYS NZ :NH3+ 170:sc= -21.9! (180deg=-22.5!) USER MOD Set 1.2: A 26 ASN : amide:sc= -0.417 X(o=-22,f=-23) USER MOD Single : A 1 ASP N :NH3+ 168:sc= 0 (180deg=-0.162) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=-0.082) USER MOD Single : A 18 GLN :FLIP amide:sc= 0 F(o=-0.85,f=0) USER MOD Single : A 21 GLN : amide:sc= -0.5 X(o=-0.5,f=-0.8) USER MOD Single : A 24 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 134:sc= -1.74 (180deg=-4.12!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -13.119 9.004 -6.725 1.00 0.00 N ATOM 2 CA ASP A 1 -13.869 9.486 -5.579 1.00 0.00 C ATOM 3 C ASP A 1 -13.337 8.817 -4.309 1.00 0.00 C ATOM 4 O ASP A 1 -14.114 8.361 -3.472 1.00 0.00 O ATOM 5 CB ASP A 1 -15.353 9.142 -5.708 1.00 0.00 C ATOM 6 CG ASP A 1 -16.299 10.053 -4.922 1.00 0.00 C ATOM 7 OD1 ASP A 1 -15.780 10.988 -4.276 1.00 0.00 O ATOM 8 OD2 ASP A 1 -17.520 9.791 -4.983 1.00 0.00 O ATOM 0 H1 ASP A 1 -13.600 9.292 -7.601 1.00 0.00 H new ATOM 0 H2 ASP A 1 -12.161 9.407 -6.707 1.00 0.00 H new ATOM 0 H3 ASP A 1 -13.058 7.966 -6.689 1.00 0.00 H new ATOM 0 HA ASP A 1 -13.753 10.569 -5.531 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -15.629 9.180 -6.762 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -15.503 8.115 -5.376 1.00 0.00 H new ATOM 12 N LEU A 2 -12.017 8.780 -4.207 1.00 0.00 N ATOM 13 CA LEU A 2 -11.373 8.173 -3.054 1.00 0.00 C ATOM 14 C LEU A 2 -9.857 8.184 -3.259 1.00 0.00 C ATOM 15 O LEU A 2 -9.099 8.353 -2.304 1.00 0.00 O ATOM 16 CB LEU A 2 -11.947 6.780 -2.790 1.00 0.00 C ATOM 17 CG LEU A 2 -12.064 5.861 -4.008 1.00 0.00 C ATOM 18 CD1 LEU A 2 -10.987 4.775 -3.980 1.00 0.00 C ATOM 19 CD2 LEU A 2 -13.471 5.270 -4.115 1.00 0.00 C ATOM 0 H LEU A 2 -11.376 9.160 -4.903 1.00 0.00 H new ATOM 0 HA LEU A 2 -11.579 8.752 -2.154 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -11.322 6.286 -2.046 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -12.937 6.894 -2.349 1.00 0.00 H new ATOM 0 HG LEU A 2 -11.896 6.458 -4.904 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -11.092 4.135 -4.856 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -10.001 5.240 -3.986 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -11.099 4.175 -3.077 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -13.527 4.621 -4.989 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -13.692 4.691 -3.218 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -14.198 6.076 -4.215 1.00 0.00 H new ATOM 30 N THR A 3 -9.459 8.002 -4.508 1.00 0.00 N ATOM 31 CA THR A 3 -8.047 7.989 -4.851 1.00 0.00 C ATOM 32 C THR A 3 -7.436 9.377 -4.648 1.00 0.00 C ATOM 33 O THR A 3 -6.548 9.554 -3.816 1.00 0.00 O ATOM 34 CB THR A 3 -7.911 7.468 -6.283 1.00 0.00 C ATOM 35 OG1 THR A 3 -8.523 6.182 -6.245 1.00 0.00 O ATOM 36 CG2 THR A 3 -6.458 7.180 -6.666 1.00 0.00 C ATOM 0 H THR A 3 -10.090 7.862 -5.297 1.00 0.00 H new ATOM 0 HA THR A 3 -7.487 7.323 -4.194 1.00 0.00 H new ATOM 0 HB THR A 3 -8.330 8.198 -6.976 1.00 0.00 H new ATOM 0 HG1 THR A 3 -8.480 5.773 -7.135 1.00 0.00 H new ATOM 0 HG21 THR A 3 -6.418 6.813 -7.692 1.00 0.00 H new ATOM 0 HG22 THR A 3 -5.872 8.096 -6.585 1.00 0.00 H new ATOM 0 HG23 THR A 3 -6.047 6.426 -5.994 1.00 0.00 H new HETATM 44 N DPN A 4 -7.936 10.327 -5.425 1.00 0.00 N HETATM 45 CA DPN A 4 -7.450 11.694 -5.341 1.00 0.00 C HETATM 46 C DPN A 4 -7.433 12.182 -3.891 1.00 0.00 C HETATM 47 O DPN A 4 -6.661 13.074 -3.541 1.00 0.00 O HETATM 48 CB DPN A 4 -6.022 11.696 -5.885 1.00 0.00 C HETATM 49 CG DPN A 4 -5.792 12.685 -7.030 1.00 0.00 C HETATM 50 CD1 DPN A 4 -5.335 13.938 -6.764 1.00 0.00 C HETATM 51 CD2 DPN A 4 -6.044 12.311 -8.313 1.00 0.00 C HETATM 52 CE1 DPN A 4 -5.122 14.857 -7.826 1.00 0.00 C HETATM 53 CE2 DPN A 4 -5.831 13.230 -9.374 1.00 0.00 C HETATM 54 CZ DPN A 4 -5.375 14.483 -9.109 1.00 0.00 C HETATM 0 HZ DPN A 4 -5.212 15.188 -9.924 1.00 0.00 H new HETATM 0 HE2 DPN A 4 -6.033 12.931 -10.402 1.00 0.00 H new HETATM 0 HE1 DPN A 4 -4.756 15.861 -7.613 1.00 0.00 H new HETATM 0 HD2 DPN A 4 -6.409 11.306 -8.527 1.00 0.00 H new HETATM 0 HD1 DPN A 4 -5.132 14.237 -5.736 1.00 0.00 H new HETATM 0 HB3 DPN A 4 -5.335 11.931 -5.072 1.00 0.00 H new HETATM 0 HB2 DPN A 4 -5.775 10.692 -6.231 1.00 0.00 H new HETATM 0 HA DPN A 4 -8.102 12.356 -5.911 1.00 0.00 H new HETATM 0 H2 DPN A 4 -8.004 9.865 -6.332 1.00 0.00 H new ATOM 64 N HIS A 5 -8.293 11.576 -3.086 1.00 0.00 N ATOM 65 CA HIS A 5 -8.384 11.937 -1.680 1.00 0.00 C ATOM 66 C HIS A 5 -7.170 11.390 -0.929 1.00 0.00 C ATOM 67 O HIS A 5 -6.670 12.025 -0.001 1.00 0.00 O ATOM 68 CB HIS A 5 -9.712 11.465 -1.085 1.00 0.00 C ATOM 69 CG HIS A 5 -10.375 12.479 -0.184 1.00 0.00 C ATOM 70 ND1 HIS A 5 -10.828 13.704 -0.639 1.00 0.00 N ATOM 71 CD2 HIS A 5 -10.658 12.436 1.150 1.00 0.00 C ATOM 72 CE1 HIS A 5 -11.356 14.362 0.383 1.00 0.00 C ATOM 73 NE2 HIS A 5 -11.250 13.575 1.492 1.00 0.00 N ATOM 0 H HIS A 5 -8.933 10.838 -3.379 1.00 0.00 H new ATOM 0 HA HIS A 5 -8.371 13.022 -1.577 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -10.394 11.215 -1.898 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -9.540 10.549 -0.520 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -10.438 11.615 1.816 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -11.794 15.349 0.345 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -11.572 13.820 2.428 1.00 0.00 H new ATOM 81 N LEU A 6 -6.728 10.215 -1.358 1.00 0.00 N ATOM 82 CA LEU A 6 -5.580 9.577 -0.737 1.00 0.00 C ATOM 83 C LEU A 6 -4.337 10.437 -0.965 1.00 0.00 C ATOM 84 O LEU A 6 -4.177 11.483 -0.336 1.00 0.00 O ATOM 85 CB LEU A 6 -5.433 8.138 -1.239 1.00 0.00 C ATOM 86 CG LEU A 6 -6.630 7.218 -0.997 1.00 0.00 C ATOM 87 CD1 LEU A 6 -6.179 5.765 -0.826 1.00 0.00 C ATOM 88 CD2 LEU A 6 -7.464 7.702 0.191 1.00 0.00 C ATOM 0 H LEU A 6 -7.144 9.690 -2.127 1.00 0.00 H new ATOM 0 HA LEU A 6 -5.722 9.503 0.341 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -5.233 8.167 -2.310 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -4.558 7.696 -0.763 1.00 0.00 H new ATOM 0 HG LEU A 6 -7.272 7.255 -1.877 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -7.049 5.132 -0.655 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -5.662 5.436 -1.727 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -5.504 5.692 0.027 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -8.309 7.030 0.341 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -6.846 7.714 1.089 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -7.832 8.708 -0.009 1.00 0.00 H new ATOM 99 N LEU A 7 -3.486 9.966 -1.865 1.00 0.00 N ATOM 100 CA LEU A 7 -2.261 10.681 -2.182 1.00 0.00 C ATOM 101 C LEU A 7 -1.868 11.564 -0.996 1.00 0.00 C ATOM 102 O LEU A 7 -1.829 11.099 0.141 1.00 0.00 O ATOM 103 CB LEU A 7 -2.415 11.449 -3.497 1.00 0.00 C ATOM 104 CG LEU A 7 -2.819 10.618 -4.717 1.00 0.00 C ATOM 105 CD1 LEU A 7 -2.900 11.489 -5.971 1.00 0.00 C ATOM 106 CD2 LEU A 7 -1.876 9.428 -4.906 1.00 0.00 C ATOM 0 H LEU A 7 -3.620 9.099 -2.384 1.00 0.00 H new ATOM 0 HA LEU A 7 -1.441 9.980 -2.342 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.160 12.231 -3.352 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -1.470 11.946 -3.717 1.00 0.00 H new ATOM 0 HG LEU A 7 -3.816 10.214 -4.540 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -3.189 10.874 -6.823 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -3.642 12.274 -5.822 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -1.927 11.941 -6.163 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -2.185 8.854 -5.779 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -0.858 9.790 -5.051 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -1.912 8.791 -4.022 1.00 0.00 H new ATOM 117 N ARG A 8 -1.587 12.821 -1.305 1.00 0.00 N ATOM 118 CA ARG A 8 -1.198 13.774 -0.277 1.00 0.00 C ATOM 119 C ARG A 8 -0.318 13.093 0.773 1.00 0.00 C ATOM 120 O ARG A 8 0.896 12.996 0.602 1.00 0.00 O ATOM 121 CB ARG A 8 -2.427 14.375 0.409 1.00 0.00 C ATOM 122 CG ARG A 8 -3.137 15.369 -0.512 1.00 0.00 C ATOM 123 CD ARG A 8 -2.253 16.584 -0.795 1.00 0.00 C ATOM 124 NE ARG A 8 -1.742 16.528 -2.182 1.00 0.00 N ATOM 125 CZ ARG A 8 -0.783 17.330 -2.664 1.00 0.00 C ATOM 126 NH1 ARG A 8 -0.224 18.256 -1.872 1.00 0.00 N ATOM 127 NH2 ARG A 8 -0.382 17.208 -3.936 1.00 0.00 N ATOM 0 H ARG A 8 -1.620 13.202 -2.250 1.00 0.00 H new ATOM 0 HA ARG A 8 -0.638 14.574 -0.761 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -3.116 13.579 0.691 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -2.126 14.877 1.329 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -3.398 14.879 -1.450 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -4.070 15.693 -0.052 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -2.823 17.501 -0.646 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -1.420 16.609 -0.093 1.00 0.00 H new ATOM 0 HE ARG A 8 -2.146 15.834 -2.812 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -0.529 18.350 -0.903 1.00 0.00 H new ATOM 0 HH12 ARG A 8 0.506 18.867 -2.238 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -0.807 16.504 -4.539 1.00 0.00 H new ATOM 0 HH22 ARG A 8 0.348 17.819 -4.301 1.00 0.00 H new ATOM 138 N GLU A 9 -0.965 12.638 1.835 1.00 0.00 N ATOM 139 CA GLU A 9 -0.255 11.969 2.913 1.00 0.00 C ATOM 140 C GLU A 9 0.683 10.901 2.347 1.00 0.00 C ATOM 141 O GLU A 9 1.748 10.645 2.908 1.00 0.00 O ATOM 142 CB GLU A 9 -1.235 11.359 3.918 1.00 0.00 C ATOM 143 CG GLU A 9 -2.034 10.220 3.284 1.00 0.00 C ATOM 144 CD GLU A 9 -3.513 10.308 3.667 1.00 0.00 C ATOM 145 OE1 GLU A 9 -3.977 11.449 3.876 1.00 0.00 O ATOM 146 OE2 GLU A 9 -4.145 9.232 3.742 1.00 0.00 O ATOM 0 H GLU A 9 -1.972 12.719 1.973 1.00 0.00 H new ATOM 0 HA GLU A 9 0.345 12.709 3.442 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.688 10.986 4.784 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -1.917 12.129 4.279 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -1.933 10.260 2.199 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -1.627 9.262 3.607 1.00 0.00 H new ATOM 151 N VAL A 10 0.255 10.307 1.243 1.00 0.00 N ATOM 152 CA VAL A 10 1.045 9.272 0.596 1.00 0.00 C ATOM 153 C VAL A 10 2.190 9.923 -0.183 1.00 0.00 C ATOM 154 O VAL A 10 3.360 9.698 0.122 1.00 0.00 O ATOM 155 CB VAL A 10 0.145 8.398 -0.280 1.00 0.00 C ATOM 156 CG1 VAL A 10 0.890 7.150 -0.757 1.00 0.00 C ATOM 157 CG2 VAL A 10 -1.141 8.022 0.458 1.00 0.00 C ATOM 0 H VAL A 10 -0.628 10.522 0.780 1.00 0.00 H new ATOM 0 HA VAL A 10 1.492 8.611 1.339 1.00 0.00 H new ATOM 0 HB VAL A 10 -0.133 8.979 -1.160 1.00 0.00 H new ATOM 0 HG11 VAL A 10 0.228 6.546 -1.378 1.00 0.00 H new ATOM 0 HG12 VAL A 10 1.762 7.447 -1.339 1.00 0.00 H new ATOM 0 HG13 VAL A 10 1.211 6.566 0.106 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -1.762 7.401 -0.187 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -0.892 7.469 1.364 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -1.686 8.928 0.724 1.00 0.00 H new ATOM 167 N LEU A 11 1.811 10.717 -1.174 1.00 0.00 N ATOM 168 CA LEU A 11 2.791 11.402 -1.999 1.00 0.00 C ATOM 169 C LEU A 11 3.858 12.033 -1.102 1.00 0.00 C ATOM 170 O LEU A 11 5.030 12.084 -1.467 1.00 0.00 O ATOM 171 CB LEU A 11 2.102 12.403 -2.931 1.00 0.00 C ATOM 172 CG LEU A 11 1.344 11.802 -4.116 1.00 0.00 C ATOM 173 CD1 LEU A 11 0.817 12.899 -5.044 1.00 0.00 C ATOM 174 CD2 LEU A 11 2.208 10.784 -4.863 1.00 0.00 C ATOM 0 H LEU A 11 0.839 10.901 -1.424 1.00 0.00 H new ATOM 0 HA LEU A 11 3.301 10.692 -2.650 1.00 0.00 H new ATOM 0 HB2 LEU A 11 1.403 12.997 -2.342 1.00 0.00 H new ATOM 0 HB3 LEU A 11 2.856 13.088 -3.317 1.00 0.00 H new ATOM 0 HG LEU A 11 0.478 11.265 -3.729 1.00 0.00 H new ATOM 0 HD11 LEU A 11 0.282 12.444 -5.878 1.00 0.00 H new ATOM 0 HD12 LEU A 11 0.140 13.550 -4.490 1.00 0.00 H new ATOM 0 HD13 LEU A 11 1.653 13.485 -5.426 1.00 0.00 H new ATOM 0 HD21 LEU A 11 1.644 10.373 -5.700 1.00 0.00 H new ATOM 0 HD22 LEU A 11 3.107 11.274 -5.237 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.490 9.978 -4.185 1.00 0.00 H new ATOM 185 N GLU A 12 3.411 12.497 0.057 1.00 0.00 N ATOM 186 CA GLU A 12 4.312 13.121 1.010 1.00 0.00 C ATOM 187 C GLU A 12 5.050 12.054 1.820 1.00 0.00 C ATOM 188 O GLU A 12 6.278 11.990 1.794 1.00 0.00 O ATOM 189 CB GLU A 12 3.556 14.081 1.930 1.00 0.00 C ATOM 190 CG GLU A 12 3.964 15.532 1.662 1.00 0.00 C ATOM 191 CD GLU A 12 3.177 16.496 2.552 1.00 0.00 C ATOM 192 OE1 GLU A 12 3.411 16.455 3.778 1.00 0.00 O ATOM 193 OE2 GLU A 12 2.358 17.252 1.985 1.00 0.00 O ATOM 0 H GLU A 12 2.437 12.453 0.357 1.00 0.00 H new ATOM 0 HA GLU A 12 5.049 13.703 0.457 1.00 0.00 H new ATOM 0 HB2 GLU A 12 2.483 13.967 1.778 1.00 0.00 H new ATOM 0 HB3 GLU A 12 3.759 13.829 2.971 1.00 0.00 H new ATOM 0 HG2 GLU A 12 5.032 15.653 1.844 1.00 0.00 H new ATOM 0 HG3 GLU A 12 3.790 15.775 0.614 1.00 0.00 H new HETATM 198 N NLE A 13 4.271 11.243 2.520 1.00 0.00 N HETATM 199 CA NLE A 13 4.837 10.182 3.335 1.00 0.00 C HETATM 200 C NLE A 13 5.956 9.455 2.589 1.00 0.00 C HETATM 201 O NLE A 13 7.039 9.250 3.135 1.00 0.00 O HETATM 202 CB NLE A 13 3.734 9.179 3.720 1.00 0.00 C HETATM 203 CG NLE A 13 4.379 7.902 4.285 1.00 0.00 C HETATM 204 CD NLE A 13 3.277 6.900 4.669 1.00 0.00 C HETATM 205 CE NLE A 13 2.241 6.822 3.534 1.00 0.00 C HETATM 0 HN2 NLE A 13 3.512 11.818 2.886 1.00 0.00 H new HETATM 0 HG3 NLE A 13 5.046 7.460 3.545 1.00 0.00 H new HETATM 0 HG2 NLE A 13 4.986 8.143 5.157 1.00 0.00 H new HETATM 0 HE3 NLE A 13 1.800 7.806 3.376 1.00 0.00 H new HETATM 0 HE2 NLE A 13 2.730 6.492 2.617 1.00 0.00 H new HETATM 0 HE1 NLE A 13 1.459 6.112 3.804 1.00 0.00 H new HETATM 0 HD3 NLE A 13 3.711 5.916 4.849 1.00 0.00 H new HETATM 0 HD2 NLE A 13 2.795 7.210 5.596 1.00 0.00 H new HETATM 0 HB3 NLE A 13 3.067 9.621 4.460 1.00 0.00 H new HETATM 0 HB2 NLE A 13 3.126 8.937 2.848 1.00 0.00 H new HETATM 0 HA NLE A 13 5.259 10.629 4.235 1.00 0.00 H new ATOM 217 N ALA A 14 5.657 9.082 1.353 1.00 0.00 N ATOM 218 CA ALA A 14 6.625 8.383 0.527 1.00 0.00 C ATOM 219 C ALA A 14 7.982 9.078 0.639 1.00 0.00 C ATOM 220 O ALA A 14 9.025 8.429 0.564 1.00 0.00 O ATOM 221 CB ALA A 14 6.117 8.322 -0.915 1.00 0.00 C ATOM 0 H ALA A 14 4.757 9.251 0.904 1.00 0.00 H new ATOM 0 HA ALA A 14 6.752 7.357 0.871 1.00 0.00 H new ATOM 0 HB1 ALA A 14 6.844 7.797 -1.535 1.00 0.00 H new ATOM 0 HB2 ALA A 14 5.165 7.791 -0.943 1.00 0.00 H new ATOM 0 HB3 ALA A 14 5.979 9.334 -1.295 1.00 0.00 H new ATOM 227 N ARG A 15 7.926 10.389 0.817 1.00 0.00 N ATOM 228 CA ARG A 15 9.139 11.181 0.940 1.00 0.00 C ATOM 229 C ARG A 15 9.907 10.784 2.202 1.00 0.00 C ATOM 230 O ARG A 15 11.132 10.674 2.179 1.00 0.00 O ATOM 231 CB ARG A 15 8.817 12.676 0.997 1.00 0.00 C ATOM 232 CG ARG A 15 7.981 13.103 -0.212 1.00 0.00 C ATOM 233 CD ARG A 15 8.804 13.034 -1.500 1.00 0.00 C ATOM 234 NE ARG A 15 9.781 14.144 -1.537 1.00 0.00 N ATOM 235 CZ ARG A 15 9.473 15.406 -1.868 1.00 0.00 C ATOM 236 NH1 ARG A 15 8.213 15.724 -2.193 1.00 0.00 N ATOM 237 NH2 ARG A 15 10.426 16.347 -1.875 1.00 0.00 N ATOM 0 H ARG A 15 7.060 10.924 0.879 1.00 0.00 H new ATOM 0 HA ARG A 15 9.753 10.986 0.061 1.00 0.00 H new ATOM 0 HB2 ARG A 15 8.275 12.900 1.916 1.00 0.00 H new ATOM 0 HB3 ARG A 15 9.743 13.250 1.025 1.00 0.00 H new ATOM 0 HG2 ARG A 15 7.107 12.458 -0.300 1.00 0.00 H new ATOM 0 HG3 ARG A 15 7.614 14.119 -0.065 1.00 0.00 H new ATOM 0 HD2 ARG A 15 9.325 12.078 -1.558 1.00 0.00 H new ATOM 0 HD3 ARG A 15 8.144 13.090 -2.366 1.00 0.00 H new ATOM 0 HE ARG A 15 10.750 13.936 -1.295 1.00 0.00 H new ATOM 0 HH11 ARG A 15 7.488 15.006 -2.189 1.00 0.00 H new ATOM 0 HH12 ARG A 15 7.978 16.684 -2.445 1.00 0.00 H new ATOM 0 HH21 ARG A 15 11.385 16.103 -1.629 1.00 0.00 H new ATOM 0 HH22 ARG A 15 10.192 17.307 -2.127 1.00 0.00 H new ATOM 248 N ALA A 16 9.155 10.576 3.273 1.00 0.00 N ATOM 249 CA ALA A 16 9.750 10.193 4.542 1.00 0.00 C ATOM 250 C ALA A 16 9.877 8.669 4.601 1.00 0.00 C ATOM 251 O ALA A 16 10.578 8.134 5.458 1.00 0.00 O ATOM 252 CB ALA A 16 8.906 10.752 5.690 1.00 0.00 C ATOM 0 H ALA A 16 8.139 10.665 3.288 1.00 0.00 H new ATOM 0 HA ALA A 16 10.752 10.612 4.639 1.00 0.00 H new ATOM 0 HB1 ALA A 16 9.352 10.465 6.642 1.00 0.00 H new ATOM 0 HB2 ALA A 16 8.870 11.839 5.619 1.00 0.00 H new ATOM 0 HB3 ALA A 16 7.895 10.350 5.627 1.00 0.00 H new ATOM 258 N GLU A 17 9.188 8.014 3.679 1.00 0.00 N ATOM 259 CA GLU A 17 9.215 6.562 3.615 1.00 0.00 C ATOM 260 C GLU A 17 10.156 6.098 2.504 1.00 0.00 C ATOM 261 O GLU A 17 10.350 4.899 2.309 1.00 0.00 O ATOM 262 CB GLU A 17 7.807 5.996 3.414 1.00 0.00 C ATOM 263 CG GLU A 17 7.058 5.903 4.745 1.00 0.00 C ATOM 264 CD GLU A 17 5.881 4.932 4.645 1.00 0.00 C ATOM 265 OE1 GLU A 17 5.287 4.871 3.546 1.00 0.00 O ATOM 266 OE2 GLU A 17 5.599 4.273 5.668 1.00 0.00 O ATOM 0 H GLU A 17 8.607 8.461 2.970 1.00 0.00 H new ATOM 0 HA GLU A 17 9.591 6.182 4.565 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.251 6.631 2.724 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.870 5.008 2.958 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.741 5.573 5.528 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.696 6.890 5.032 1.00 0.00 H new ATOM 271 N GLN A 18 10.718 7.072 1.801 1.00 0.00 N ATOM 272 CA GLN A 18 11.636 6.776 0.713 1.00 0.00 C ATOM 273 C GLN A 18 12.946 6.209 1.263 1.00 0.00 C ATOM 274 O GLN A 18 14.010 6.794 1.067 1.00 0.00 O ATOM 275 CB GLN A 18 11.892 8.021 -0.138 1.00 0.00 C ATOM 276 CG GLN A 18 11.753 7.703 -1.629 1.00 0.00 C ATOM 277 CD GLN A 18 12.367 8.812 -2.486 1.00 0.00 C ATOM 278 OE1 GLN A 18 12.229 10.031 -1.972 1.00 0.00 O flip ATOM 279 NE2 GLN A 18 12.927 8.577 -3.544 1.00 0.00 N flip ATOM 0 H GLN A 18 10.555 8.066 1.964 1.00 0.00 H new ATOM 0 HA GLN A 18 11.179 6.023 0.071 1.00 0.00 H new ATOM 0 HB2 GLN A 18 11.187 8.806 0.138 1.00 0.00 H new ATOM 0 HB3 GLN A 18 12.892 8.405 0.064 1.00 0.00 H new ATOM 0 HG2 GLN A 18 12.243 6.755 -1.849 1.00 0.00 H new ATOM 0 HG3 GLN A 18 10.700 7.584 -1.882 1.00 0.00 H new ATOM 0 HE21 GLN A 18 12.998 7.617 -3.881 1.00 0.00 H new ATOM 0 HE22 GLN A 18 13.324 9.341 -4.091 1.00 0.00 H new HETATM 286 N 2ML A 19 12.824 5.076 1.940 1.00 0.00 N HETATM 287 CA 2ML A 19 13.987 4.424 2.519 1.00 0.00 C HETATM 288 CB1 2ML A 19 14.695 5.360 3.500 1.00 0.00 C HETATM 289 CB2 2ML A 19 14.972 4.134 1.373 1.00 0.00 C HETATM 290 CG 2ML A 19 13.885 5.784 4.728 1.00 0.00 C HETATM 291 CD1 2ML A 19 14.745 5.745 5.991 1.00 0.00 C HETATM 292 CD2 2ML A 19 13.242 7.155 4.513 1.00 0.00 C HETATM 293 C 2ML A 19 13.562 3.092 3.140 1.00 0.00 C HETATM 294 O 2ML A 19 14.275 2.095 3.030 1.00 0.00 O HETATM 0 HD23 2ML A 19 14.020 7.898 4.334 1.00 0.00 H new HETATM 0 HD22 2ML A 19 12.575 7.113 3.652 1.00 0.00 H new HETATM 0 HD21 2ML A 19 12.672 7.433 5.400 1.00 0.00 H new HETATM 0 HD13 2ML A 19 15.114 4.732 6.149 1.00 0.00 H new HETATM 0 HD12 2ML A 19 15.589 6.425 5.877 1.00 0.00 H new HETATM 0 HD11 2ML A 19 14.146 6.051 6.849 1.00 0.00 H new HETATM 0 HB23 2ML A 19 14.496 3.483 0.640 1.00 0.00 H new HETATM 0 HB22 2ML A 19 15.259 5.070 0.894 1.00 0.00 H new HETATM 0 HB21 2ML A 19 15.860 3.643 1.772 1.00 0.00 H new HETATM 0 HB12 2ML A 19 15.608 4.872 3.842 1.00 0.00 H new HETATM 0 HB11 2ML A 19 14.997 6.258 2.961 1.00 0.00 H new HETATM 0 HG 2ML A 19 13.075 5.068 4.868 1.00 0.00 H new ATOM 308 N ALA A 20 12.401 3.115 3.780 1.00 0.00 N ATOM 309 CA ALA A 20 11.873 1.922 4.418 1.00 0.00 C ATOM 310 C ALA A 20 11.147 1.072 3.375 1.00 0.00 C ATOM 311 O ALA A 20 11.427 -0.119 3.236 1.00 0.00 O ATOM 312 CB ALA A 20 10.962 2.325 5.579 1.00 0.00 C ATOM 0 H ALA A 20 11.811 3.942 3.870 1.00 0.00 H new ATOM 0 HA ALA A 20 12.680 1.318 4.832 1.00 0.00 H new ATOM 0 HB1 ALA A 20 10.566 1.430 6.058 1.00 0.00 H new ATOM 0 HB2 ALA A 20 11.533 2.903 6.306 1.00 0.00 H new ATOM 0 HB3 ALA A 20 10.138 2.930 5.202 1.00 0.00 H new ATOM 318 N GLN A 21 10.227 1.712 2.669 1.00 0.00 N ATOM 319 CA GLN A 21 9.458 1.028 1.644 1.00 0.00 C ATOM 320 C GLN A 21 10.352 0.056 0.871 1.00 0.00 C ATOM 321 O GLN A 21 10.051 -1.134 0.786 1.00 0.00 O ATOM 322 CB GLN A 21 8.792 2.030 0.699 1.00 0.00 C ATOM 323 CG GLN A 21 7.342 1.635 0.414 1.00 0.00 C ATOM 324 CD GLN A 21 6.424 2.050 1.564 1.00 0.00 C ATOM 325 OE1 GLN A 21 5.698 1.251 2.134 1.00 0.00 O ATOM 326 NE2 GLN A 21 6.496 3.342 1.875 1.00 0.00 N ATOM 0 H GLN A 21 9.997 2.699 2.787 1.00 0.00 H new ATOM 0 HA GLN A 21 8.668 0.456 2.130 1.00 0.00 H new ATOM 0 HB2 GLN A 21 8.821 3.026 1.140 1.00 0.00 H new ATOM 0 HB3 GLN A 21 9.350 2.079 -0.236 1.00 0.00 H new ATOM 0 HG2 GLN A 21 7.008 2.106 -0.510 1.00 0.00 H new ATOM 0 HG3 GLN A 21 7.278 0.557 0.264 1.00 0.00 H new ATOM 0 HE21 GLN A 21 7.125 3.957 1.358 1.00 0.00 H new ATOM 0 HE22 GLN A 21 5.923 3.717 2.630 1.00 0.00 H new ATOM 333 N GLU A 22 11.432 0.599 0.328 1.00 0.00 N ATOM 334 CA GLU A 22 12.372 -0.207 -0.434 1.00 0.00 C ATOM 335 C GLU A 22 12.754 -1.461 0.353 1.00 0.00 C ATOM 336 O GLU A 22 12.371 -2.571 -0.016 1.00 0.00 O ATOM 337 CB GLU A 22 13.611 0.606 -0.809 1.00 0.00 C ATOM 338 CG GLU A 22 13.987 0.389 -2.277 1.00 0.00 C ATOM 339 CD GLU A 22 13.326 -0.876 -2.829 1.00 0.00 C ATOM 340 OE1 GLU A 22 13.933 -1.589 -3.642 1.00 0.00 O ATOM 0 H GLU A 22 11.677 1.586 0.400 1.00 0.00 H new ATOM 0 HA GLU A 22 11.889 -0.518 -1.360 1.00 0.00 H new ATOM 0 HB2 GLU A 22 13.423 1.665 -0.631 1.00 0.00 H new ATOM 0 HB3 GLU A 22 14.446 0.319 -0.170 1.00 0.00 H new ATOM 0 HG2 GLU A 22 13.679 1.252 -2.867 1.00 0.00 H new ATOM 0 HG3 GLU A 22 15.070 0.309 -2.371 1.00 0.00 H new ATOM 347 N ALA A 23 13.509 -1.244 1.420 1.00 0.00 N ATOM 348 CA ALA A 23 13.949 -2.345 2.261 1.00 0.00 C ATOM 349 C ALA A 23 12.751 -3.232 2.603 1.00 0.00 C ATOM 350 O ALA A 23 12.909 -4.426 2.851 1.00 0.00 O ATOM 351 CB ALA A 23 14.638 -1.789 3.509 1.00 0.00 C ATOM 0 H ALA A 23 13.827 -0.323 1.721 1.00 0.00 H new ATOM 0 HA ALA A 23 14.676 -2.963 1.734 1.00 0.00 H new ATOM 0 HB1 ALA A 23 14.968 -2.614 4.140 1.00 0.00 H new ATOM 0 HB2 ALA A 23 15.500 -1.191 3.213 1.00 0.00 H new ATOM 0 HB3 ALA A 23 13.937 -1.165 4.064 1.00 0.00 H new ATOM 357 N HIS A 24 11.578 -2.613 2.604 1.00 0.00 N ATOM 358 CA HIS A 24 10.354 -3.332 2.911 1.00 0.00 C ATOM 359 C HIS A 24 10.081 -4.369 1.821 1.00 0.00 C ATOM 360 O HIS A 24 10.240 -5.568 2.047 1.00 0.00 O ATOM 361 CB HIS A 24 9.189 -2.359 3.109 1.00 0.00 C ATOM 362 CG HIS A 24 8.384 -2.612 4.361 1.00 0.00 C ATOM 363 ND1 HIS A 24 8.748 -2.110 5.599 1.00 0.00 N ATOM 364 CD2 HIS A 24 7.233 -3.317 4.555 1.00 0.00 C ATOM 365 CE1 HIS A 24 7.848 -2.502 6.490 1.00 0.00 C ATOM 366 NE2 HIS A 24 6.909 -3.251 5.840 1.00 0.00 N ATOM 0 H HIS A 24 11.451 -1.622 2.397 1.00 0.00 H new ATOM 0 HA HIS A 24 10.469 -3.868 3.853 1.00 0.00 H new ATOM 0 HB2 HIS A 24 9.580 -1.342 3.140 1.00 0.00 H new ATOM 0 HB3 HIS A 24 8.527 -2.420 2.245 1.00 0.00 H new ATOM 0 HD2 HIS A 24 6.678 -3.841 3.791 1.00 0.00 H new ATOM 0 HE1 HIS A 24 7.856 -2.270 7.545 1.00 0.00 H new ATOM 0 HE2 HIS A 24 6.094 -3.687 6.271 1.00 0.00 H new ATOM 374 N LYS A 25 9.674 -3.872 0.663 1.00 0.00 N ATOM 375 CA LYS A 25 9.378 -4.740 -0.463 1.00 0.00 C ATOM 376 C LYS A 25 10.570 -5.667 -0.715 1.00 0.00 C ATOM 377 O LYS A 25 10.397 -6.806 -1.144 1.00 0.00 O ATOM 378 CB LYS A 25 8.972 -3.916 -1.685 1.00 0.00 C ATOM 379 CG LYS A 25 10.172 -3.159 -2.260 1.00 0.00 C ATOM 380 CD LYS A 25 9.860 -1.669 -2.413 1.00 0.00 C ATOM 381 CE LYS A 25 10.789 -1.016 -3.437 1.00 0.00 C ATOM 382 NZ LYS A 25 12.055 -1.775 -3.546 1.00 0.00 N ATOM 0 H LYS A 25 9.542 -2.877 0.480 1.00 0.00 H new ATOM 0 HA LYS A 25 8.521 -5.375 -0.238 1.00 0.00 H new ATOM 0 HB2 LYS A 25 8.552 -4.572 -2.447 1.00 0.00 H new ATOM 0 HB3 LYS A 25 8.190 -3.209 -1.408 1.00 0.00 H new ATOM 0 HG2 LYS A 25 11.035 -3.288 -1.606 1.00 0.00 H new ATOM 0 HG3 LYS A 25 10.441 -3.579 -3.229 1.00 0.00 H new ATOM 0 HD2 LYS A 25 8.823 -1.541 -2.724 1.00 0.00 H new ATOM 0 HD3 LYS A 25 9.968 -1.171 -1.450 1.00 0.00 H new ATOM 0 HE2 LYS A 25 10.297 -0.976 -4.409 1.00 0.00 H new ATOM 0 HE3 LYS A 25 10.999 0.012 -3.143 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 12.601 -1.424 -4.358 1.00 0.00 H new ATOM 394 N ASN A 26 11.755 -5.142 -0.437 1.00 0.00 N ATOM 395 CA ASN A 26 12.976 -5.908 -0.627 1.00 0.00 C ATOM 396 C ASN A 26 12.896 -7.198 0.191 1.00 0.00 C ATOM 397 O ASN A 26 13.506 -8.204 -0.170 1.00 0.00 O ATOM 398 CB ASN A 26 14.198 -5.121 -0.154 1.00 0.00 C ATOM 399 CG ASN A 26 15.039 -4.646 -1.340 1.00 0.00 C ATOM 400 OD1 ASN A 26 16.168 -5.063 -1.541 1.00 0.00 O ATOM 401 ND2 ASN A 26 14.429 -3.755 -2.114 1.00 0.00 N ATOM 0 H ASN A 26 11.896 -4.196 -0.082 1.00 0.00 H new ATOM 0 HA ASN A 26 13.077 -6.124 -1.691 1.00 0.00 H new ATOM 0 HB2 ASN A 26 13.876 -4.262 0.435 1.00 0.00 H new ATOM 0 HB3 ASN A 26 14.806 -5.746 0.500 1.00 0.00 H new ATOM 0 HD21 ASN A 26 14.907 -3.378 -2.933 1.00 0.00 H new ATOM 0 HD22 ASN A 26 13.483 -3.448 -1.890 1.00 0.00 H new ATOM 407 N ARG A 27 12.142 -7.126 1.278 1.00 0.00 N ATOM 408 CA ARG A 27 11.976 -8.276 2.150 1.00 0.00 C ATOM 409 C ARG A 27 11.066 -9.314 1.492 1.00 0.00 C ATOM 410 O ARG A 27 11.043 -10.474 1.903 1.00 0.00 O ATOM 411 CB ARG A 27 11.378 -7.864 3.497 1.00 0.00 C ATOM 412 CG ARG A 27 12.130 -6.669 4.087 1.00 0.00 C ATOM 413 CD ARG A 27 12.445 -6.898 5.567 1.00 0.00 C ATOM 414 NE ARG A 27 12.938 -5.642 6.180 1.00 0.00 N ATOM 415 CZ ARG A 27 13.678 -5.593 7.295 1.00 0.00 C ATOM 416 NH1 ARG A 27 14.013 -6.725 7.929 1.00 0.00 N ATOM 417 NH2 ARG A 27 14.081 -4.409 7.778 1.00 0.00 N ATOM 0 H ARG A 27 11.639 -6.289 1.575 1.00 0.00 H new ATOM 0 HA ARG A 27 12.962 -8.708 2.320 1.00 0.00 H new ATOM 0 HB2 ARG A 27 10.326 -7.609 3.369 1.00 0.00 H new ATOM 0 HB3 ARG A 27 11.421 -8.704 4.190 1.00 0.00 H new ATOM 0 HG2 ARG A 27 13.056 -6.508 3.535 1.00 0.00 H new ATOM 0 HG3 ARG A 27 11.531 -5.766 3.974 1.00 0.00 H new ATOM 0 HD2 ARG A 27 11.551 -7.241 6.089 1.00 0.00 H new ATOM 0 HD3 ARG A 27 13.195 -7.682 5.671 1.00 0.00 H new ATOM 0 HE ARG A 27 12.699 -4.761 5.725 1.00 0.00 H new ATOM 0 HH11 ARG A 27 13.704 -7.625 7.562 1.00 0.00 H new ATOM 0 HH12 ARG A 27 14.577 -6.686 8.778 1.00 0.00 H new ATOM 0 HH21 ARG A 27 13.824 -3.547 7.296 1.00 0.00 H new ATOM 0 HH22 ARG A 27 14.645 -4.370 8.627 1.00 0.00 H new ATOM 428 N LYS A 28 10.337 -8.861 0.482 1.00 0.00 N ATOM 429 CA LYS A 28 9.427 -9.737 -0.237 1.00 0.00 C ATOM 430 C LYS A 28 10.166 -10.380 -1.412 1.00 0.00 C ATOM 431 O LYS A 28 9.769 -11.439 -1.895 1.00 0.00 O ATOM 432 CB LYS A 28 8.164 -8.978 -0.646 1.00 0.00 C ATOM 433 CG LYS A 28 7.853 -9.191 -2.129 1.00 0.00 C ATOM 434 CD LYS A 28 8.686 -8.253 -3.004 1.00 0.00 C ATOM 435 CE LYS A 28 8.638 -8.684 -4.472 1.00 0.00 C ATOM 436 NZ LYS A 28 9.306 -9.993 -4.649 1.00 0.00 N ATOM 0 H LYS A 28 10.358 -7.899 0.145 1.00 0.00 H new ATOM 0 HA LYS A 28 9.089 -10.547 0.409 1.00 0.00 H new ATOM 0 HB2 LYS A 28 7.321 -9.315 -0.042 1.00 0.00 H new ATOM 0 HB3 LYS A 28 8.294 -7.914 -0.447 1.00 0.00 H new ATOM 0 HG2 LYS A 28 8.058 -10.226 -2.402 1.00 0.00 H new ATOM 0 HG3 LYS A 28 6.792 -9.017 -2.310 1.00 0.00 H new ATOM 0 HD2 LYS A 28 8.312 -7.234 -2.908 1.00 0.00 H new ATOM 0 HD3 LYS A 28 9.719 -8.248 -2.657 1.00 0.00 H new ATOM 0 HE2 LYS A 28 7.602 -8.750 -4.804 1.00 0.00 H new ATOM 0 HE3 LYS A 28 9.125 -7.933 -5.094 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 8.712 -10.609 -5.241 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 10.227 -9.853 -5.111 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 9.448 -10.438 -3.720 1.00 0.00 H new ATOM 446 N LEU A 29 11.230 -9.714 -1.836 1.00 0.00 N ATOM 447 CA LEU A 29 12.028 -10.206 -2.946 1.00 0.00 C ATOM 448 C LEU A 29 13.034 -11.236 -2.426 1.00 0.00 C ATOM 449 O LEU A 29 13.414 -12.157 -3.149 1.00 0.00 O ATOM 450 CB LEU A 29 12.674 -9.043 -3.700 1.00 0.00 C ATOM 451 CG LEU A 29 14.102 -8.682 -3.283 1.00 0.00 C ATOM 452 CD1 LEU A 29 15.116 -9.628 -3.928 1.00 0.00 C ATOM 453 CD2 LEU A 29 14.408 -7.215 -3.590 1.00 0.00 C ATOM 0 H LEU A 29 11.558 -8.837 -1.431 1.00 0.00 H new ATOM 0 HA LEU A 29 11.396 -10.714 -3.674 1.00 0.00 H new ATOM 0 HB2 LEU A 29 12.677 -9.283 -4.763 1.00 0.00 H new ATOM 0 HB3 LEU A 29 12.046 -8.161 -3.574 1.00 0.00 H new ATOM 0 HG LEU A 29 14.186 -8.808 -2.204 1.00 0.00 H new ATOM 0 HD11 LEU A 29 16.123 -9.350 -3.616 1.00 0.00 H new ATOM 0 HD12 LEU A 29 14.909 -10.651 -3.616 1.00 0.00 H new ATOM 0 HD13 LEU A 29 15.040 -9.558 -5.013 1.00 0.00 H new ATOM 0 HD21 LEU A 29 15.428 -6.984 -3.284 1.00 0.00 H new ATOM 0 HD22 LEU A 29 14.301 -7.037 -4.660 1.00 0.00 H new ATOM 0 HD23 LEU A 29 13.713 -6.577 -3.045 1.00 0.00 H new HETATM 464 N NLE A 30 13.437 -11.045 -1.179 1.00 0.00 N HETATM 465 CA NLE A 30 14.391 -11.946 -0.554 1.00 0.00 C HETATM 466 C NLE A 30 13.724 -13.264 -0.159 1.00 0.00 C HETATM 467 O NLE A 30 14.370 -14.310 -0.143 1.00 0.00 O HETATM 468 CB NLE A 30 14.996 -11.277 0.692 1.00 0.00 C HETATM 469 CG NLE A 30 15.534 -12.361 1.643 1.00 0.00 C HETATM 470 CD NLE A 30 15.939 -11.713 2.979 1.00 0.00 C HETATM 471 CE NLE A 30 17.465 -11.519 3.010 1.00 0.00 C HETATM 0 HG3 NLE A 30 14.773 -13.123 1.812 1.00 0.00 H new HETATM 0 HG2 NLE A 30 16.392 -12.861 1.194 1.00 0.00 H new HETATM 0 HE3 NLE A 30 17.957 -12.487 2.911 1.00 0.00 H new HETATM 0 HE2 NLE A 30 17.766 -10.873 2.186 1.00 0.00 H new HETATM 0 HE1 NLE A 30 17.754 -11.060 3.955 1.00 0.00 H new HETATM 0 HD3 NLE A 30 15.437 -10.753 3.097 1.00 0.00 H new HETATM 0 HD2 NLE A 30 15.624 -12.342 3.811 1.00 0.00 H new HETATM 0 HB3 NLE A 30 15.800 -10.601 0.401 1.00 0.00 H new HETATM 0 HB2 NLE A 30 14.241 -10.675 1.198 1.00 0.00 H new HETATM 0 HA NLE A 30 15.180 -12.164 -1.274 1.00 0.00 H new ATOM 483 N GLU A 31 12.438 -13.170 0.149 1.00 0.00 N ATOM 484 CA GLU A 31 11.676 -14.342 0.544 1.00 0.00 C ATOM 485 C GLU A 31 11.223 -15.122 -0.694 1.00 0.00 C ATOM 486 O GLU A 31 11.038 -16.336 -0.632 1.00 0.00 O ATOM 487 CB GLU A 31 10.480 -13.952 1.413 1.00 0.00 C ATOM 488 CG GLU A 31 9.467 -13.130 0.614 1.00 0.00 C ATOM 489 CD GLU A 31 8.363 -12.585 1.524 1.00 0.00 C ATOM 490 OE1 GLU A 31 8.725 -12.015 2.576 1.00 0.00 O ATOM 491 OE2 GLU A 31 7.183 -12.751 1.147 1.00 0.00 O ATOM 0 H GLU A 31 11.905 -12.300 0.133 1.00 0.00 H new ATOM 0 HA GLU A 31 12.321 -14.986 1.141 1.00 0.00 H new ATOM 0 HB2 GLU A 31 10.000 -14.850 1.801 1.00 0.00 H new ATOM 0 HB3 GLU A 31 10.823 -13.377 2.273 1.00 0.00 H new ATOM 0 HG2 GLU A 31 9.975 -12.303 0.117 1.00 0.00 H new ATOM 0 HG3 GLU A 31 9.026 -13.749 -0.168 1.00 0.00 H new HETATM 496 N 2ML A 32 11.058 -14.392 -1.786 1.00 0.00 N HETATM 497 CA 2ML A 32 10.631 -14.999 -3.035 1.00 0.00 C HETATM 498 CB1 2ML A 32 10.438 -13.929 -4.113 1.00 0.00 C HETATM 499 CB2 2ML A 32 9.259 -15.649 -2.786 1.00 0.00 C HETATM 500 CG 2ML A 32 11.654 -13.638 -4.994 1.00 0.00 C HETATM 501 CD1 2ML A 32 11.761 -14.649 -6.135 1.00 0.00 C HETATM 502 CD2 2ML A 32 11.626 -12.196 -5.507 1.00 0.00 C HETATM 503 C 2ML A 32 11.622 -16.097 -3.429 1.00 0.00 C HETATM 504 O 2ML A 32 11.224 -17.144 -3.935 1.00 0.00 O HETATM 0 HD23 2ML A 32 10.722 -12.036 -6.095 1.00 0.00 H new HETATM 0 HD22 2ML A 32 11.635 -11.509 -4.661 1.00 0.00 H new HETATM 0 HD21 2ML A 32 12.501 -12.015 -6.131 1.00 0.00 H new HETATM 0 HD13 2ML A 32 11.861 -15.653 -5.723 1.00 0.00 H new HETATM 0 HD12 2ML A 32 10.864 -14.598 -6.752 1.00 0.00 H new HETATM 0 HD11 2ML A 32 12.634 -14.418 -6.745 1.00 0.00 H new HETATM 0 HB23 2ML A 32 9.351 -16.405 -2.006 1.00 0.00 H new HETATM 0 HB22 2ML A 32 8.547 -14.887 -2.470 1.00 0.00 H new HETATM 0 HB21 2ML A 32 8.906 -16.116 -3.705 1.00 0.00 H new HETATM 0 HB12 2ML A 32 9.613 -14.234 -4.756 1.00 0.00 H new HETATM 0 HB11 2ML A 32 10.136 -13.001 -3.626 1.00 0.00 H new HETATM 0 HG 2ML A 32 12.551 -13.747 -4.384 1.00 0.00 H new HETATM 0 H2 2ML A 32 11.186 -13.382 -1.728 1.00 0.00 H new ATOM 518 N ILE A 33 12.894 -15.818 -3.182 1.00 0.00 N ATOM 519 CA ILE A 33 13.944 -16.768 -3.504 1.00 0.00 C ATOM 520 C ILE A 33 13.633 -18.111 -2.841 1.00 0.00 C ATOM 521 O ILE A 33 12.981 -18.156 -1.797 1.00 0.00 O ATOM 522 CB ILE A 33 15.315 -16.201 -3.129 1.00 0.00 C ATOM 523 CG1 ILE A 33 15.581 -16.356 -1.631 1.00 0.00 C ATOM 524 CG2 ILE A 33 15.451 -14.747 -3.588 1.00 0.00 C ATOM 525 CD1 ILE A 33 16.408 -17.612 -1.348 1.00 0.00 C ATOM 0 H ILE A 33 13.220 -14.947 -2.763 1.00 0.00 H new ATOM 0 HA ILE A 33 13.980 -16.943 -4.579 1.00 0.00 H new ATOM 0 HB ILE A 33 16.078 -16.777 -3.653 1.00 0.00 H new ATOM 0 HG12 ILE A 33 16.108 -15.478 -1.259 1.00 0.00 H new ATOM 0 HG13 ILE A 33 14.634 -16.411 -1.094 1.00 0.00 H new ATOM 0 HG21 ILE A 33 16.434 -14.368 -3.309 1.00 0.00 H new ATOM 0 HG22 ILE A 33 15.336 -14.695 -4.671 1.00 0.00 H new ATOM 0 HG23 ILE A 33 14.680 -14.141 -3.111 1.00 0.00 H new ATOM 0 HD11 ILE A 33 16.583 -17.698 -0.276 1.00 0.00 H new ATOM 0 HD12 ILE A 33 15.867 -18.491 -1.699 1.00 0.00 H new ATOM 0 HD13 ILE A 33 17.364 -17.543 -1.867 1.00 0.00 H new HETATM 536 N NH2 A 34 14.112 -19.172 -3.471 1.00 0.00 N TER 539 NH2 A 34