USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, 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 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 Single : A 1 ASP N :NH3+ 167:sc= 0 (180deg=-0.153) 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=-0.064) USER MOD Single : A 18 GLN :FLIP amide:sc= 0 F(o=-0.76,f=0) USER MOD Single : A 21 GLN : amide:sc= -0.416 X(o=-0.42,f=-0.066) USER MOD Single : A 24 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 25 LYS NZ :NH3+ -175:sc= -17! (180deg=-17.2!) USER MOD Single : A 26 ASN : amide:sc= -0.284 X(o=-0.28,f=0) USER MOD Single : A 28 LYS NZ :NH3+ -120:sc= -0.86 (180deg=-3.66!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -14.202 12.684 -6.691 1.00 0.00 N ATOM 2 CA ASP A 1 -14.872 13.223 -5.520 1.00 0.00 C ATOM 3 C ASP A 1 -14.444 12.431 -4.283 1.00 0.00 C ATOM 4 O ASP A 1 -15.278 12.066 -3.457 1.00 0.00 O ATOM 5 CB ASP A 1 -16.393 13.105 -5.654 1.00 0.00 C ATOM 6 CG ASP A 1 -17.193 14.111 -4.823 1.00 0.00 C ATOM 7 OD1 ASP A 1 -16.558 15.053 -4.306 1.00 0.00 O ATOM 8 OD2 ASP A 1 -18.424 13.912 -4.726 1.00 0.00 O ATOM 0 H1 ASP A 1 -14.647 13.064 -7.551 1.00 0.00 H new ATOM 0 H2 ASP A 1 -13.198 12.955 -6.672 1.00 0.00 H new ATOM 0 H3 ASP A 1 -14.281 11.647 -6.689 1.00 0.00 H new ATOM 0 HA ASP A 1 -14.598 14.274 -5.428 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -16.661 13.228 -6.703 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -16.692 12.098 -5.364 1.00 0.00 H new ATOM 12 N LEU A 2 -13.144 12.190 -4.194 1.00 0.00 N ATOM 13 CA LEU A 2 -12.596 11.448 -3.073 1.00 0.00 C ATOM 14 C LEU A 2 -11.117 11.152 -3.336 1.00 0.00 C ATOM 15 O LEU A 2 -10.312 11.121 -2.407 1.00 0.00 O ATOM 16 CB LEU A 2 -13.432 10.197 -2.796 1.00 0.00 C ATOM 17 CG LEU A 2 -13.867 9.395 -4.025 1.00 0.00 C ATOM 18 CD1 LEU A 2 -13.183 8.026 -4.057 1.00 0.00 C ATOM 19 CD2 LEU A 2 -15.390 9.276 -4.091 1.00 0.00 C ATOM 0 H LEU A 2 -12.455 12.496 -4.881 1.00 0.00 H new ATOM 0 HA LEU A 2 -12.646 12.045 -2.162 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -12.860 9.539 -2.142 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -14.325 10.495 -2.247 1.00 0.00 H new ATOM 0 HG LEU A 2 -13.547 9.936 -4.916 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -13.509 7.477 -4.940 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -12.102 8.160 -4.092 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -13.450 7.465 -3.161 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -15.672 8.702 -4.973 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -15.755 8.770 -3.197 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -15.831 10.271 -4.150 1.00 0.00 H new ATOM 30 N THR A 3 -10.805 10.944 -4.607 1.00 0.00 N ATOM 31 CA THR A 3 -9.439 10.653 -5.005 1.00 0.00 C ATOM 32 C THR A 3 -8.547 11.876 -4.783 1.00 0.00 C ATOM 33 O THR A 3 -7.616 11.832 -3.979 1.00 0.00 O ATOM 34 CB THR A 3 -9.461 10.171 -6.456 1.00 0.00 C ATOM 35 OG1 THR A 3 -10.324 9.037 -6.433 1.00 0.00 O ATOM 36 CG2 THR A 3 -8.113 9.604 -6.906 1.00 0.00 C ATOM 0 H THR A 3 -11.476 10.971 -5.375 1.00 0.00 H new ATOM 0 HA THR A 3 -9.009 9.861 -4.392 1.00 0.00 H new ATOM 0 HB THR A 3 -9.743 10.998 -7.108 1.00 0.00 H new ATOM 0 HG1 THR A 3 -10.396 8.663 -7.336 1.00 0.00 H new ATOM 0 HG21 THR A 3 -8.184 9.276 -7.943 1.00 0.00 H new ATOM 0 HG22 THR A 3 -7.347 10.375 -6.821 1.00 0.00 H new ATOM 0 HG23 THR A 3 -7.846 8.756 -6.275 1.00 0.00 H new HETATM 44 N DPN A 4 -8.862 12.938 -5.510 1.00 0.00 N HETATM 45 CA DPN A 4 -8.102 14.170 -5.403 1.00 0.00 C HETATM 46 C DPN A 4 -7.934 14.587 -3.940 1.00 0.00 C HETATM 47 O DPN A 4 -6.981 15.283 -3.595 1.00 0.00 O HETATM 48 CB DPN A 4 -6.721 13.898 -6.005 1.00 0.00 C HETATM 49 CG DPN A 4 -6.329 14.862 -7.126 1.00 0.00 C HETATM 50 CD1 DPN A 4 -6.697 14.598 -8.409 1.00 0.00 C HETATM 51 CD2 DPN A 4 -5.612 15.981 -6.840 1.00 0.00 C HETATM 52 CE1 DPN A 4 -6.333 15.492 -9.449 1.00 0.00 C HETATM 53 CE2 DPN A 4 -5.249 16.877 -7.882 1.00 0.00 C HETATM 54 CZ DPN A 4 -5.617 16.612 -9.165 1.00 0.00 C HETATM 0 HZ DPN A 4 -5.338 17.298 -9.965 1.00 0.00 H new HETATM 0 HE2 DPN A 4 -4.676 17.776 -7.654 1.00 0.00 H new HETATM 0 HE1 DPN A 4 -6.628 15.280 -10.477 1.00 0.00 H new HETATM 0 HD2 DPN A 4 -5.316 16.191 -5.812 1.00 0.00 H new HETATM 0 HD1 DPN A 4 -7.271 13.700 -8.638 1.00 0.00 H new HETATM 0 HB3 DPN A 4 -5.974 13.955 -5.214 1.00 0.00 H new HETATM 0 HB2 DPN A 4 -6.699 12.879 -6.392 1.00 0.00 H new HETATM 0 HA DPN A 4 -8.622 14.974 -5.924 1.00 0.00 H new HETATM 0 H2 DPN A 4 -9.055 12.536 -6.427 1.00 0.00 H new ATOM 64 N HIS A 5 -8.876 14.143 -3.120 1.00 0.00 N ATOM 65 CA HIS A 5 -8.845 14.461 -1.704 1.00 0.00 C ATOM 66 C HIS A 5 -7.747 13.646 -1.019 1.00 0.00 C ATOM 67 O HIS A 5 -7.094 14.130 -0.096 1.00 0.00 O ATOM 68 CB HIS A 5 -10.222 14.252 -1.070 1.00 0.00 C ATOM 69 CG HIS A 5 -10.629 15.343 -0.110 1.00 0.00 C ATOM 70 ND1 HIS A 5 -10.832 16.655 -0.508 1.00 0.00 N ATOM 71 CD2 HIS A 5 -10.870 15.308 1.232 1.00 0.00 C ATOM 72 CE1 HIS A 5 -11.178 17.365 0.555 1.00 0.00 C ATOM 73 NE2 HIS A 5 -11.200 16.528 1.632 1.00 0.00 N ATOM 0 H HIS A 5 -9.665 13.566 -3.410 1.00 0.00 H new ATOM 0 HA HIS A 5 -8.604 15.515 -1.570 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -10.968 14.182 -1.862 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -10.227 13.298 -0.543 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -10.803 14.434 1.863 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -11.403 18.421 0.567 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -11.432 16.797 2.588 1.00 0.00 H new ATOM 81 N LEU A 6 -7.576 12.422 -1.497 1.00 0.00 N ATOM 82 CA LEU A 6 -6.568 11.536 -0.943 1.00 0.00 C ATOM 83 C LEU A 6 -5.180 12.129 -1.192 1.00 0.00 C ATOM 84 O LEU A 6 -4.786 13.094 -0.538 1.00 0.00 O ATOM 85 CB LEU A 6 -6.739 10.118 -1.494 1.00 0.00 C ATOM 86 CG LEU A 6 -8.093 9.456 -1.233 1.00 0.00 C ATOM 87 CD1 LEU A 6 -7.948 7.937 -1.117 1.00 0.00 C ATOM 88 CD2 LEU A 6 -8.773 10.062 -0.003 1.00 0.00 C ATOM 0 H LEU A 6 -8.120 12.023 -2.263 1.00 0.00 H new ATOM 0 HA LEU A 6 -6.689 11.450 0.137 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -6.572 10.145 -2.571 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -5.960 9.487 -1.066 1.00 0.00 H new ATOM 0 HG LEU A 6 -8.739 9.654 -2.088 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -8.925 7.491 -0.932 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -7.538 7.539 -2.045 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -7.277 7.697 -0.292 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -9.734 9.573 0.160 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -8.139 9.917 0.872 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -8.931 11.128 -0.163 1.00 0.00 H new ATOM 99 N LEU A 7 -4.475 11.527 -2.139 1.00 0.00 N ATOM 100 CA LEU A 7 -3.140 11.984 -2.483 1.00 0.00 C ATOM 101 C LEU A 7 -2.535 12.722 -1.286 1.00 0.00 C ATOM 102 O LEU A 7 -2.561 12.218 -0.164 1.00 0.00 O ATOM 103 CB LEU A 7 -3.172 12.817 -3.766 1.00 0.00 C ATOM 104 CG LEU A 7 -3.782 12.136 -4.993 1.00 0.00 C ATOM 105 CD1 LEU A 7 -3.720 13.051 -6.216 1.00 0.00 C ATOM 106 CD2 LEU A 7 -3.118 10.782 -5.255 1.00 0.00 C ATOM 0 H LEU A 7 -4.804 10.726 -2.679 1.00 0.00 H new ATOM 0 HA LEU A 7 -2.490 11.135 -2.698 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.730 13.732 -3.568 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -2.151 13.113 -4.009 1.00 0.00 H new ATOM 0 HG LEU A 7 -4.835 11.944 -4.789 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -4.160 12.542 -7.074 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -4.275 13.967 -6.014 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -2.681 13.297 -6.434 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -3.570 10.319 -6.132 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -2.052 10.927 -5.430 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -3.259 10.134 -4.390 1.00 0.00 H new ATOM 117 N ARG A 8 -2.002 13.902 -1.567 1.00 0.00 N ATOM 118 CA ARG A 8 -1.391 14.713 -0.529 1.00 0.00 C ATOM 119 C ARG A 8 -0.641 13.825 0.466 1.00 0.00 C ATOM 120 O ARG A 8 0.521 13.486 0.248 1.00 0.00 O ATOM 121 CB ARG A 8 -2.443 15.532 0.222 1.00 0.00 C ATOM 122 CG ARG A 8 -2.960 16.685 -0.642 1.00 0.00 C ATOM 123 CD ARG A 8 -1.850 17.698 -0.924 1.00 0.00 C ATOM 124 NE ARG A 8 -1.613 17.799 -2.380 1.00 0.00 N ATOM 125 CZ ARG A 8 -2.369 18.525 -3.216 1.00 0.00 C ATOM 126 NH1 ARG A 8 -3.412 19.221 -2.743 1.00 0.00 N ATOM 127 NH2 ARG A 8 -2.080 18.558 -4.524 1.00 0.00 N ATOM 0 H ARG A 8 -1.981 14.316 -2.499 1.00 0.00 H new ATOM 0 HA ARG A 8 -0.692 15.396 -1.011 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -3.274 14.887 0.510 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -2.013 15.927 1.142 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -3.348 16.294 -1.583 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -3.789 17.180 -0.136 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -2.127 18.673 -0.524 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -0.933 17.395 -0.418 1.00 0.00 H new ATOM 0 HE ARG A 8 -0.825 17.284 -2.773 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -3.631 19.198 -1.747 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -3.987 19.773 -3.379 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -1.285 18.031 -4.884 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -2.655 19.110 -5.160 1.00 0.00 H new ATOM 138 N GLU A 9 -1.336 13.474 1.538 1.00 0.00 N ATOM 139 CA GLU A 9 -0.752 12.631 2.567 1.00 0.00 C ATOM 140 C GLU A 9 -0.100 11.398 1.937 1.00 0.00 C ATOM 141 O GLU A 9 0.949 10.945 2.391 1.00 0.00 O ATOM 142 CB GLU A 9 -1.798 12.229 3.608 1.00 0.00 C ATOM 143 CG GLU A 9 -2.825 11.267 3.007 1.00 0.00 C ATOM 144 CD GLU A 9 -4.060 11.151 3.904 1.00 0.00 C ATOM 145 OE1 GLU A 9 -4.018 10.300 4.819 1.00 0.00 O ATOM 146 OE2 GLU A 9 -5.016 11.917 3.654 1.00 0.00 O ATOM 0 H GLU A 9 -2.299 13.759 1.716 1.00 0.00 H new ATOM 0 HA GLU A 9 0.021 13.203 3.081 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -1.307 11.758 4.459 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -2.303 13.119 3.984 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -3.121 11.617 2.018 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -2.374 10.284 2.875 1.00 0.00 H new ATOM 151 N VAL A 10 -0.752 10.890 0.901 1.00 0.00 N ATOM 152 CA VAL A 10 -0.250 9.718 0.204 1.00 0.00 C ATOM 153 C VAL A 10 0.990 10.103 -0.605 1.00 0.00 C ATOM 154 O VAL A 10 2.068 9.545 -0.399 1.00 0.00 O ATOM 155 CB VAL A 10 -1.358 9.105 -0.655 1.00 0.00 C ATOM 156 CG1 VAL A 10 -0.938 7.738 -1.198 1.00 0.00 C ATOM 157 CG2 VAL A 10 -2.668 9.005 0.129 1.00 0.00 C ATOM 0 H VAL A 10 -1.623 11.268 0.528 1.00 0.00 H new ATOM 0 HA VAL A 10 0.052 8.951 0.917 1.00 0.00 H new ATOM 0 HB VAL A 10 -1.527 9.766 -1.505 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -1.743 7.324 -1.805 1.00 0.00 H new ATOM 0 HG12 VAL A 10 -0.043 7.849 -1.810 1.00 0.00 H new ATOM 0 HG13 VAL A 10 -0.728 7.065 -0.367 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -3.439 8.566 -0.505 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -2.519 8.377 1.007 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.981 10.001 0.444 1.00 0.00 H new ATOM 167 N LEU A 11 0.798 11.053 -1.507 1.00 0.00 N ATOM 168 CA LEU A 11 1.886 11.518 -2.349 1.00 0.00 C ATOM 169 C LEU A 11 3.135 11.729 -1.489 1.00 0.00 C ATOM 170 O LEU A 11 4.250 11.459 -1.931 1.00 0.00 O ATOM 171 CB LEU A 11 1.463 12.762 -3.135 1.00 0.00 C ATOM 172 CG LEU A 11 0.543 12.518 -4.332 1.00 0.00 C ATOM 173 CD1 LEU A 11 0.124 13.839 -4.978 1.00 0.00 C ATOM 174 CD2 LEU A 11 1.193 11.567 -5.339 1.00 0.00 C ATOM 0 H LEU A 11 -0.096 11.514 -1.673 1.00 0.00 H new ATOM 0 HA LEU A 11 2.136 10.767 -3.098 1.00 0.00 H new ATOM 0 HB2 LEU A 11 0.962 13.447 -2.451 1.00 0.00 H new ATOM 0 HB3 LEU A 11 2.362 13.266 -3.490 1.00 0.00 H new ATOM 0 HG LEU A 11 -0.365 12.033 -3.973 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.530 13.638 -5.827 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.407 14.449 -4.247 1.00 0.00 H new ATOM 0 HD13 LEU A 11 1.010 14.373 -5.321 1.00 0.00 H new ATOM 0 HD21 LEU A 11 0.518 11.411 -6.180 1.00 0.00 H new ATOM 0 HD22 LEU A 11 2.126 12.000 -5.699 1.00 0.00 H new ATOM 0 HD23 LEU A 11 1.399 10.612 -4.857 1.00 0.00 H new ATOM 185 N GLU A 12 2.904 12.210 -0.277 1.00 0.00 N ATOM 186 CA GLU A 12 3.996 12.460 0.650 1.00 0.00 C ATOM 187 C GLU A 12 4.377 11.173 1.381 1.00 0.00 C ATOM 188 O GLU A 12 5.545 10.790 1.405 1.00 0.00 O ATOM 189 CB GLU A 12 3.631 13.568 1.640 1.00 0.00 C ATOM 190 CG GLU A 12 4.410 14.849 1.341 1.00 0.00 C ATOM 191 CD GLU A 12 3.983 15.983 2.275 1.00 0.00 C ATOM 192 OE1 GLU A 12 2.755 16.178 2.406 1.00 0.00 O ATOM 193 OE2 GLU A 12 4.893 16.630 2.838 1.00 0.00 O ATOM 0 H GLU A 12 1.977 12.434 0.085 1.00 0.00 H new ATOM 0 HA GLU A 12 4.861 12.799 0.080 1.00 0.00 H new ATOM 0 HB2 GLU A 12 2.561 13.769 1.588 1.00 0.00 H new ATOM 0 HB3 GLU A 12 3.845 13.237 2.656 1.00 0.00 H new ATOM 0 HG2 GLU A 12 5.478 14.664 1.454 1.00 0.00 H new ATOM 0 HG3 GLU A 12 4.245 15.145 0.305 1.00 0.00 H new HETATM 198 N NLE A 13 3.368 10.540 1.963 1.00 0.00 N HETATM 199 CA NLE A 13 3.582 9.303 2.694 1.00 0.00 C HETATM 200 C NLE A 13 4.494 8.355 1.913 1.00 0.00 C HETATM 201 O NLE A 13 5.406 7.757 2.481 1.00 0.00 O HETATM 202 CB NLE A 13 2.231 8.618 2.963 1.00 0.00 C HETATM 203 CG NLE A 13 2.472 7.265 3.654 1.00 0.00 C HETATM 204 CD NLE A 13 1.549 6.202 3.032 1.00 0.00 C HETATM 205 CE NLE A 13 1.768 6.163 1.509 1.00 0.00 C HETATM 0 HN2 NLE A 13 2.779 11.272 2.360 1.00 0.00 H new HETATM 0 HG3 NLE A 13 3.515 6.968 3.542 1.00 0.00 H new HETATM 0 HG2 NLE A 13 2.278 7.350 4.723 1.00 0.00 H new HETATM 0 HE3 NLE A 13 1.537 7.139 1.083 1.00 0.00 H new HETATM 0 HE2 NLE A 13 2.807 5.911 1.297 1.00 0.00 H new HETATM 0 HE1 NLE A 13 1.115 5.411 1.067 1.00 0.00 H new HETATM 0 HD3 NLE A 13 1.758 5.224 3.466 1.00 0.00 H new HETATM 0 HD2 NLE A 13 0.507 6.433 3.255 1.00 0.00 H new HETATM 0 HB3 NLE A 13 1.607 9.254 3.592 1.00 0.00 H new HETATM 0 HB2 NLE A 13 1.693 8.470 2.027 1.00 0.00 H new HETATM 0 HA NLE A 13 4.066 9.544 3.640 1.00 0.00 H new ATOM 217 N ALA A 14 4.215 8.248 0.622 1.00 0.00 N ATOM 218 CA ALA A 14 5.000 7.383 -0.243 1.00 0.00 C ATOM 219 C ALA A 14 6.483 7.714 -0.078 1.00 0.00 C ATOM 220 O ALA A 14 7.335 6.831 -0.178 1.00 0.00 O ATOM 221 CB ALA A 14 4.523 7.539 -1.688 1.00 0.00 C ATOM 0 H ALA A 14 3.457 8.745 0.154 1.00 0.00 H new ATOM 0 HA ALA A 14 4.865 6.337 0.033 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.111 6.891 -2.337 1.00 0.00 H new ATOM 0 HB2 ALA A 14 3.471 7.262 -1.756 1.00 0.00 H new ATOM 0 HB3 ALA A 14 4.647 8.575 -2.002 1.00 0.00 H new ATOM 227 N ARG A 15 6.749 8.987 0.171 1.00 0.00 N ATOM 228 CA ARG A 15 8.116 9.447 0.351 1.00 0.00 C ATOM 229 C ARG A 15 8.682 8.925 1.673 1.00 0.00 C ATOM 230 O ARG A 15 9.797 8.405 1.712 1.00 0.00 O ATOM 231 CB ARG A 15 8.190 10.974 0.341 1.00 0.00 C ATOM 232 CG ARG A 15 7.535 11.548 -0.919 1.00 0.00 C ATOM 233 CD ARG A 15 8.368 11.228 -2.162 1.00 0.00 C ATOM 234 NE ARG A 15 7.510 11.258 -3.367 1.00 0.00 N ATOM 235 CZ ARG A 15 7.232 12.368 -4.064 1.00 0.00 C ATOM 236 NH1 ARG A 15 7.740 13.546 -3.679 1.00 0.00 N ATOM 237 NH2 ARG A 15 6.442 12.300 -5.144 1.00 0.00 N ATOM 0 H ARG A 15 6.040 9.716 0.253 1.00 0.00 H new ATOM 0 HA ARG A 15 8.707 9.061 -0.480 1.00 0.00 H new ATOM 0 HB2 ARG A 15 7.693 11.371 1.226 1.00 0.00 H new ATOM 0 HB3 ARG A 15 9.232 11.291 0.390 1.00 0.00 H new ATOM 0 HG2 ARG A 15 6.532 11.136 -1.032 1.00 0.00 H new ATOM 0 HG3 ARG A 15 7.426 12.628 -0.817 1.00 0.00 H new ATOM 0 HD2 ARG A 15 9.177 11.951 -2.264 1.00 0.00 H new ATOM 0 HD3 ARG A 15 8.829 10.246 -2.058 1.00 0.00 H new ATOM 0 HE ARG A 15 7.105 10.378 -3.687 1.00 0.00 H new ATOM 0 HH11 ARG A 15 8.339 13.598 -2.855 1.00 0.00 H new ATOM 0 HH12 ARG A 15 7.528 14.391 -4.210 1.00 0.00 H new ATOM 0 HH21 ARG A 15 6.052 11.403 -5.435 1.00 0.00 H new ATOM 0 HH22 ARG A 15 6.230 13.145 -5.675 1.00 0.00 H new ATOM 248 N ALA A 16 7.888 9.081 2.722 1.00 0.00 N ATOM 249 CA ALA A 16 8.296 8.631 4.043 1.00 0.00 C ATOM 250 C ALA A 16 8.315 7.102 4.072 1.00 0.00 C ATOM 251 O ALA A 16 8.977 6.501 4.917 1.00 0.00 O ATOM 252 CB ALA A 16 7.360 9.225 5.097 1.00 0.00 C ATOM 0 H ALA A 16 6.965 9.512 2.685 1.00 0.00 H new ATOM 0 HA ALA A 16 9.304 8.977 4.273 1.00 0.00 H new ATOM 0 HB1 ALA A 16 7.666 8.887 6.087 1.00 0.00 H new ATOM 0 HB2 ALA A 16 7.407 10.313 5.054 1.00 0.00 H new ATOM 0 HB3 ALA A 16 6.339 8.898 4.902 1.00 0.00 H new ATOM 258 N GLU A 17 7.578 6.515 3.140 1.00 0.00 N ATOM 259 CA GLU A 17 7.501 5.067 3.050 1.00 0.00 C ATOM 260 C GLU A 17 8.463 4.549 1.979 1.00 0.00 C ATOM 261 O GLU A 17 8.750 3.355 1.922 1.00 0.00 O ATOM 262 CB GLU A 17 6.068 4.609 2.765 1.00 0.00 C ATOM 263 CG GLU A 17 5.179 4.793 3.997 1.00 0.00 C ATOM 264 CD GLU A 17 3.837 4.083 3.815 1.00 0.00 C ATOM 265 OE1 GLU A 17 3.568 3.663 2.669 1.00 0.00 O ATOM 266 OE2 GLU A 17 3.110 3.976 4.826 1.00 0.00 O ATOM 0 H GLU A 17 7.029 7.016 2.441 1.00 0.00 H new ATOM 0 HA GLU A 17 7.797 4.648 4.012 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.660 5.178 1.929 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.070 3.561 2.467 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.686 4.400 4.878 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.011 5.855 4.174 1.00 0.00 H new ATOM 271 N GLN A 18 8.937 5.475 1.157 1.00 0.00 N ATOM 272 CA GLN A 18 9.860 5.128 0.090 1.00 0.00 C ATOM 273 C GLN A 18 11.297 5.120 0.617 1.00 0.00 C ATOM 274 O GLN A 18 12.057 6.054 0.373 1.00 0.00 O ATOM 275 CB GLN A 18 9.716 6.085 -1.093 1.00 0.00 C ATOM 276 CG GLN A 18 10.836 5.869 -2.113 1.00 0.00 C ATOM 277 CD GLN A 18 10.476 6.491 -3.464 1.00 0.00 C ATOM 278 OE1 GLN A 18 9.763 7.610 -3.371 1.00 0.00 O flip ATOM 279 NE2 GLN A 18 10.823 5.989 -4.520 1.00 0.00 N flip ATOM 0 H GLN A 18 8.699 6.465 1.209 1.00 0.00 H new ATOM 0 HA GLN A 18 9.616 4.127 -0.265 1.00 0.00 H new ATOM 0 HB2 GLN A 18 8.749 5.933 -1.572 1.00 0.00 H new ATOM 0 HB3 GLN A 18 9.737 7.115 -0.737 1.00 0.00 H new ATOM 0 HG2 GLN A 18 11.761 6.309 -1.741 1.00 0.00 H new ATOM 0 HG3 GLN A 18 11.018 4.802 -2.237 1.00 0.00 H new ATOM 0 HE21 GLN A 18 11.370 5.128 -4.520 1.00 0.00 H new ATOM 0 HE22 GLN A 18 10.566 6.430 -5.403 1.00 0.00 H new HETATM 286 N 2ML A 19 11.627 4.050 1.327 1.00 0.00 N HETATM 287 CA 2ML A 19 12.959 3.906 1.890 1.00 0.00 C HETATM 288 CB1 2ML A 19 13.373 5.188 2.619 1.00 0.00 C HETATM 289 CB2 2ML A 19 13.936 3.714 0.717 1.00 0.00 C HETATM 290 CG 2ML A 19 12.336 5.782 3.573 1.00 0.00 C HETATM 291 CD1 2ML A 19 12.988 6.228 4.882 1.00 0.00 C HETATM 292 CD2 2ML A 19 11.561 6.918 2.902 1.00 0.00 C HETATM 293 C 2ML A 19 13.005 2.657 2.770 1.00 0.00 C HETATM 294 O 2ML A 19 13.981 1.907 2.738 1.00 0.00 O HETATM 0 HD23 2ML A 19 12.254 7.705 2.605 1.00 0.00 H new HETATM 0 HD22 2ML A 19 11.046 6.536 2.020 1.00 0.00 H new HETATM 0 HD21 2ML A 19 10.830 7.323 3.602 1.00 0.00 H new HETATM 0 HD13 2ML A 19 13.457 5.371 5.365 1.00 0.00 H new HETATM 0 HD12 2ML A 19 13.744 6.985 4.673 1.00 0.00 H new HETATM 0 HD11 2ML A 19 12.229 6.647 5.543 1.00 0.00 H new HETATM 0 HB23 2ML A 19 13.660 2.821 0.156 1.00 0.00 H new HETATM 0 HB22 2ML A 19 13.891 4.583 0.060 1.00 0.00 H new HETATM 0 HB21 2ML A 19 14.950 3.602 1.102 1.00 0.00 H new HETATM 0 HB12 2ML A 19 14.282 4.983 3.184 1.00 0.00 H new HETATM 0 HB11 2ML A 19 13.625 5.942 1.873 1.00 0.00 H new HETATM 0 HG 2ML A 19 11.615 5.003 3.822 1.00 0.00 H new HETATM 0 H 2ML A 19 11.206 3.279 0.808 1.00 0.00 H new ATOM 308 N ALA A 20 11.940 2.468 3.534 1.00 0.00 N ATOM 309 CA ALA A 20 11.847 1.322 4.421 1.00 0.00 C ATOM 310 C ALA A 20 11.306 0.123 3.642 1.00 0.00 C ATOM 311 O ALA A 20 11.929 -0.938 3.616 1.00 0.00 O ATOM 312 CB ALA A 20 10.974 1.677 5.625 1.00 0.00 C ATOM 0 H ALA A 20 11.133 3.091 3.557 1.00 0.00 H new ATOM 0 HA ALA A 20 12.832 1.051 4.802 1.00 0.00 H new ATOM 0 HB1 ALA A 20 10.905 0.816 6.290 1.00 0.00 H new ATOM 0 HB2 ALA A 20 11.418 2.516 6.162 1.00 0.00 H new ATOM 0 HB3 ALA A 20 9.976 1.952 5.283 1.00 0.00 H new ATOM 318 N GLN A 21 10.152 0.330 3.025 1.00 0.00 N ATOM 319 CA GLN A 21 9.520 -0.722 2.246 1.00 0.00 C ATOM 320 C GLN A 21 10.574 -1.514 1.470 1.00 0.00 C ATOM 321 O GLN A 21 10.647 -2.736 1.588 1.00 0.00 O ATOM 322 CB GLN A 21 8.463 -0.145 1.303 1.00 0.00 C ATOM 323 CG GLN A 21 7.147 -0.919 1.416 1.00 0.00 C ATOM 324 CD GLN A 21 6.334 -0.444 2.622 1.00 0.00 C ATOM 325 OE1 GLN A 21 5.944 -1.214 3.482 1.00 0.00 O ATOM 326 NE2 GLN A 21 6.101 0.866 2.634 1.00 0.00 N ATOM 0 H GLN A 21 9.638 1.211 3.049 1.00 0.00 H new ATOM 0 HA GLN A 21 9.015 -1.402 2.932 1.00 0.00 H new ATOM 0 HB2 GLN A 21 8.293 0.905 1.540 1.00 0.00 H new ATOM 0 HB3 GLN A 21 8.826 -0.185 0.276 1.00 0.00 H new ATOM 0 HG2 GLN A 21 6.564 -0.787 0.505 1.00 0.00 H new ATOM 0 HG3 GLN A 21 7.355 -1.985 1.510 1.00 0.00 H new ATOM 0 HE21 GLN A 21 6.457 1.454 1.881 1.00 0.00 H new ATOM 0 HE22 GLN A 21 5.566 1.282 3.396 1.00 0.00 H new ATOM 333 N GLU A 22 11.363 -0.786 0.695 1.00 0.00 N ATOM 334 CA GLU A 22 12.410 -1.405 -0.101 1.00 0.00 C ATOM 335 C GLU A 22 13.217 -2.383 0.754 1.00 0.00 C ATOM 336 O GLU A 22 13.124 -3.596 0.574 1.00 0.00 O ATOM 337 CB GLU A 22 13.318 -0.348 -0.732 1.00 0.00 C ATOM 338 CG GLU A 22 13.629 -0.692 -2.189 1.00 0.00 C ATOM 339 CD GLU A 22 12.610 -1.688 -2.747 1.00 0.00 C ATOM 340 OE1 GLU A 22 12.234 -1.595 -3.926 1.00 0.00 O ATOM 0 H GLU A 22 11.299 0.228 0.601 1.00 0.00 H new ATOM 0 HA GLU A 22 11.942 -1.963 -0.912 1.00 0.00 H new ATOM 0 HB2 GLU A 22 12.836 0.628 -0.680 1.00 0.00 H new ATOM 0 HB3 GLU A 22 14.246 -0.276 -0.165 1.00 0.00 H new ATOM 0 HG2 GLU A 22 13.621 0.217 -2.791 1.00 0.00 H new ATOM 0 HG3 GLU A 22 14.632 -1.113 -2.261 1.00 0.00 H new ATOM 347 N ALA A 23 13.994 -1.818 1.667 1.00 0.00 N ATOM 348 CA ALA A 23 14.820 -2.623 2.551 1.00 0.00 C ATOM 349 C ALA A 23 13.975 -3.757 3.136 1.00 0.00 C ATOM 350 O ALA A 23 14.495 -4.829 3.443 1.00 0.00 O ATOM 351 CB ALA A 23 15.430 -1.733 3.635 1.00 0.00 C ATOM 0 H ALA A 23 14.069 -0.811 1.814 1.00 0.00 H new ATOM 0 HA ALA A 23 15.645 -3.074 1.999 1.00 0.00 H new ATOM 0 HB1 ALA A 23 16.049 -2.338 4.297 1.00 0.00 H new ATOM 0 HB2 ALA A 23 16.043 -0.961 3.170 1.00 0.00 H new ATOM 0 HB3 ALA A 23 14.633 -1.264 4.212 1.00 0.00 H new ATOM 357 N HIS A 24 12.686 -3.482 3.274 1.00 0.00 N ATOM 358 CA HIS A 24 11.764 -4.466 3.817 1.00 0.00 C ATOM 359 C HIS A 24 11.652 -5.649 2.854 1.00 0.00 C ATOM 360 O HIS A 24 12.179 -6.727 3.125 1.00 0.00 O ATOM 361 CB HIS A 24 10.411 -3.825 4.132 1.00 0.00 C ATOM 362 CG HIS A 24 9.892 -4.137 5.515 1.00 0.00 C ATOM 363 ND1 HIS A 24 10.238 -3.393 6.630 1.00 0.00 N ATOM 364 CD2 HIS A 24 9.050 -5.117 5.952 1.00 0.00 C ATOM 365 CE1 HIS A 24 9.626 -3.911 7.684 1.00 0.00 C ATOM 366 NE2 HIS A 24 8.890 -4.979 7.262 1.00 0.00 N ATOM 0 H HIS A 24 12.258 -2.592 3.019 1.00 0.00 H new ATOM 0 HA HIS A 24 12.148 -4.849 4.763 1.00 0.00 H new ATOM 0 HB2 HIS A 24 10.498 -2.744 4.023 1.00 0.00 H new ATOM 0 HB3 HIS A 24 9.681 -4.162 3.396 1.00 0.00 H new ATOM 0 HD2 HIS A 24 8.591 -5.876 5.336 1.00 0.00 H new ATOM 0 HE1 HIS A 24 9.697 -3.551 8.700 1.00 0.00 H new ATOM 0 HE2 HIS A 24 8.312 -5.574 7.856 1.00 0.00 H new ATOM 374 N LYS A 25 10.960 -5.409 1.751 1.00 0.00 N ATOM 375 CA LYS A 25 10.770 -6.441 0.745 1.00 0.00 C ATOM 376 C LYS A 25 12.130 -7.026 0.359 1.00 0.00 C ATOM 377 O LYS A 25 12.219 -8.179 -0.060 1.00 0.00 O ATOM 378 CB LYS A 25 9.976 -5.895 -0.442 1.00 0.00 C ATOM 379 CG LYS A 25 10.811 -4.896 -1.247 1.00 0.00 C ATOM 380 CD LYS A 25 10.056 -3.578 -1.435 1.00 0.00 C ATOM 381 CE LYS A 25 10.549 -2.837 -2.679 1.00 0.00 C ATOM 382 NZ LYS A 25 11.934 -3.242 -3.009 1.00 0.00 N ATOM 0 H LYS A 25 10.523 -4.514 1.531 1.00 0.00 H new ATOM 0 HA LYS A 25 10.172 -7.259 1.147 1.00 0.00 H new ATOM 0 HB2 LYS A 25 9.666 -6.718 -1.086 1.00 0.00 H new ATOM 0 HB3 LYS A 25 9.067 -5.410 -0.084 1.00 0.00 H new ATOM 0 HG2 LYS A 25 11.755 -4.709 -0.735 1.00 0.00 H new ATOM 0 HG3 LYS A 25 11.055 -5.322 -2.220 1.00 0.00 H new ATOM 0 HD2 LYS A 25 8.988 -3.776 -1.525 1.00 0.00 H new ATOM 0 HD3 LYS A 25 10.191 -2.949 -0.555 1.00 0.00 H new ATOM 0 HE2 LYS A 25 9.891 -3.051 -3.521 1.00 0.00 H new ATOM 0 HE3 LYS A 25 10.509 -1.761 -2.508 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 12.283 -2.669 -3.804 1.00 0.00 H new ATOM 394 N ASN A 26 13.158 -6.204 0.514 1.00 0.00 N ATOM 395 CA ASN A 26 14.510 -6.624 0.185 1.00 0.00 C ATOM 396 C ASN A 26 14.912 -7.787 1.095 1.00 0.00 C ATOM 397 O ASN A 26 15.741 -8.615 0.720 1.00 0.00 O ATOM 398 CB ASN A 26 15.509 -5.487 0.403 1.00 0.00 C ATOM 399 CG ASN A 26 16.026 -4.949 -0.933 1.00 0.00 C ATOM 400 OD1 ASN A 26 17.199 -5.042 -1.256 1.00 0.00 O ATOM 401 ND2 ASN A 26 15.089 -4.382 -1.686 1.00 0.00 N ATOM 0 H ASN A 26 13.082 -5.249 0.863 1.00 0.00 H new ATOM 0 HA ASN A 26 14.525 -6.921 -0.864 1.00 0.00 H new ATOM 0 HB2 ASN A 26 15.033 -4.682 0.964 1.00 0.00 H new ATOM 0 HB3 ASN A 26 16.346 -5.843 1.004 1.00 0.00 H new ATOM 0 HD21 ASN A 26 15.333 -3.991 -2.596 1.00 0.00 H new ATOM 0 HD22 ASN A 26 14.125 -4.338 -1.354 1.00 0.00 H new ATOM 407 N ARG A 27 14.304 -7.813 2.272 1.00 0.00 N ATOM 408 CA ARG A 27 14.589 -8.860 3.239 1.00 0.00 C ATOM 409 C ARG A 27 13.916 -10.168 2.817 1.00 0.00 C ATOM 410 O ARG A 27 14.234 -11.233 3.344 1.00 0.00 O ATOM 411 CB ARG A 27 14.100 -8.470 4.634 1.00 0.00 C ATOM 412 CG ARG A 27 14.531 -7.044 4.988 1.00 0.00 C ATOM 413 CD ARG A 27 15.092 -6.977 6.410 1.00 0.00 C ATOM 414 NE ARG A 27 14.120 -6.312 7.306 1.00 0.00 N ATOM 415 CZ ARG A 27 14.439 -5.759 8.484 1.00 0.00 C ATOM 416 NH1 ARG A 27 15.708 -5.789 8.914 1.00 0.00 N ATOM 417 NH2 ARG A 27 13.490 -5.178 9.231 1.00 0.00 N ATOM 0 H ARG A 27 13.615 -7.126 2.578 1.00 0.00 H new ATOM 0 HA ARG A 27 15.670 -8.997 3.271 1.00 0.00 H new ATOM 0 HB2 ARG A 27 13.014 -8.547 4.677 1.00 0.00 H new ATOM 0 HB3 ARG A 27 14.498 -9.168 5.371 1.00 0.00 H new ATOM 0 HG2 ARG A 27 15.285 -6.702 4.279 1.00 0.00 H new ATOM 0 HG3 ARG A 27 13.679 -6.370 4.897 1.00 0.00 H new ATOM 0 HD2 ARG A 27 15.306 -7.982 6.773 1.00 0.00 H new ATOM 0 HD3 ARG A 27 16.035 -6.430 6.413 1.00 0.00 H new ATOM 0 HE ARG A 27 13.145 -6.272 7.008 1.00 0.00 H new ATOM 0 HH11 ARG A 27 16.429 -6.232 8.345 1.00 0.00 H new ATOM 0 HH12 ARG A 27 15.953 -5.369 9.810 1.00 0.00 H new ATOM 0 HH21 ARG A 27 12.524 -5.157 8.903 1.00 0.00 H new ATOM 0 HH22 ARG A 27 13.733 -4.757 10.128 1.00 0.00 H new ATOM 428 N LYS A 28 12.995 -10.045 1.873 1.00 0.00 N ATOM 429 CA LYS A 28 12.273 -11.203 1.374 1.00 0.00 C ATOM 430 C LYS A 28 12.739 -11.515 -0.049 1.00 0.00 C ATOM 431 O LYS A 28 12.944 -12.676 -0.399 1.00 0.00 O ATOM 432 CB LYS A 28 10.764 -10.986 1.495 1.00 0.00 C ATOM 433 CG LYS A 28 10.365 -10.705 2.945 1.00 0.00 C ATOM 434 CD LYS A 28 10.433 -9.208 3.252 1.00 0.00 C ATOM 435 CE LYS A 28 10.002 -8.923 4.692 1.00 0.00 C ATOM 436 NZ LYS A 28 10.979 -9.491 5.647 1.00 0.00 N ATOM 0 H LYS A 28 12.732 -9.160 1.440 1.00 0.00 H new ATOM 0 HA LYS A 28 12.494 -12.081 1.981 1.00 0.00 H new ATOM 0 HB2 LYS A 28 10.461 -10.152 0.863 1.00 0.00 H new ATOM 0 HB3 LYS A 28 10.236 -11.868 1.133 1.00 0.00 H new ATOM 0 HG2 LYS A 28 9.354 -11.071 3.125 1.00 0.00 H new ATOM 0 HG3 LYS A 28 11.026 -11.249 3.620 1.00 0.00 H new ATOM 0 HD2 LYS A 28 11.449 -8.847 3.095 1.00 0.00 H new ATOM 0 HD3 LYS A 28 9.790 -8.662 2.561 1.00 0.00 H new ATOM 0 HE2 LYS A 28 9.917 -7.847 4.846 1.00 0.00 H new ATOM 0 HE3 LYS A 28 9.016 -9.350 4.874 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 10.503 -10.185 6.259 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 11.745 -9.960 5.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 11.376 -8.728 6.232 1.00 0.00 H new ATOM 446 N LEU A 29 12.890 -10.459 -0.833 1.00 0.00 N ATOM 447 CA LEU A 29 13.327 -10.604 -2.212 1.00 0.00 C ATOM 448 C LEU A 29 14.617 -11.425 -2.248 1.00 0.00 C ATOM 449 O LEU A 29 14.946 -12.025 -3.270 1.00 0.00 O ATOM 450 CB LEU A 29 13.449 -9.234 -2.883 1.00 0.00 C ATOM 451 CG LEU A 29 14.835 -8.589 -2.839 1.00 0.00 C ATOM 452 CD1 LEU A 29 15.833 -9.370 -3.697 1.00 0.00 C ATOM 453 CD2 LEU A 29 14.764 -7.113 -3.241 1.00 0.00 C ATOM 0 H LEU A 29 12.717 -9.497 -0.540 1.00 0.00 H new ATOM 0 HA LEU A 29 12.584 -11.151 -2.793 1.00 0.00 H new ATOM 0 HB2 LEU A 29 13.149 -9.334 -3.926 1.00 0.00 H new ATOM 0 HB3 LEU A 29 12.739 -8.555 -2.411 1.00 0.00 H new ATOM 0 HG LEU A 29 15.197 -8.627 -1.812 1.00 0.00 H new ATOM 0 HD11 LEU A 29 16.810 -8.889 -3.647 1.00 0.00 H new ATOM 0 HD12 LEU A 29 15.912 -10.391 -3.325 1.00 0.00 H new ATOM 0 HD13 LEU A 29 15.489 -9.387 -4.731 1.00 0.00 H new ATOM 0 HD21 LEU A 29 15.762 -6.677 -3.202 1.00 0.00 H new ATOM 0 HD22 LEU A 29 14.371 -7.030 -4.255 1.00 0.00 H new ATOM 0 HD23 LEU A 29 14.108 -6.580 -2.553 1.00 0.00 H new HETATM 464 N NLE A 30 15.313 -11.425 -1.121 1.00 0.00 N HETATM 465 CA NLE A 30 16.561 -12.163 -1.012 1.00 0.00 C HETATM 466 C NLE A 30 16.298 -13.655 -0.805 1.00 0.00 C HETATM 467 O NLE A 30 17.164 -14.486 -1.074 1.00 0.00 O HETATM 468 CB NLE A 30 17.388 -11.612 0.164 1.00 0.00 C HETATM 469 CG NLE A 30 16.706 -11.993 1.490 1.00 0.00 C HETATM 470 CD NLE A 30 17.376 -13.253 2.065 1.00 0.00 C HETATM 471 CE NLE A 30 18.849 -12.948 2.387 1.00 0.00 C HETATM 0 HG3 NLE A 30 16.783 -11.170 2.201 1.00 0.00 H new HETATM 0 HG2 NLE A 30 15.644 -12.175 1.326 1.00 0.00 H new HETATM 0 HE3 NLE A 30 19.365 -12.645 1.476 1.00 0.00 H new HETATM 0 HE2 NLE A 30 18.902 -12.142 3.119 1.00 0.00 H new HETATM 0 HE1 NLE A 30 19.325 -13.840 2.794 1.00 0.00 H new HETATM 0 HD3 NLE A 30 16.855 -13.576 2.966 1.00 0.00 H new HETATM 0 HD2 NLE A 30 17.311 -14.072 1.348 1.00 0.00 H new HETATM 0 HB3 NLE A 30 18.400 -12.017 0.133 1.00 0.00 H new HETATM 0 HB2 NLE A 30 17.476 -10.528 0.085 1.00 0.00 H new HETATM 0 HA NLE A 30 17.117 -12.039 -1.941 1.00 0.00 H new ATOM 483 N GLU A 31 15.099 -13.952 -0.324 1.00 0.00 N ATOM 484 CA GLU A 31 14.712 -15.330 -0.076 1.00 0.00 C ATOM 485 C GLU A 31 14.008 -15.913 -1.303 1.00 0.00 C ATOM 486 O GLU A 31 14.014 -17.126 -1.507 1.00 0.00 O ATOM 487 CB GLU A 31 13.826 -15.436 1.167 1.00 0.00 C ATOM 488 CG GLU A 31 12.429 -14.873 0.894 1.00 0.00 C ATOM 489 CD GLU A 31 11.346 -15.793 1.459 1.00 0.00 C ATOM 490 OE1 GLU A 31 11.633 -16.440 2.489 1.00 0.00 O ATOM 491 OE2 GLU A 31 10.256 -15.828 0.849 1.00 0.00 O ATOM 0 H GLU A 31 14.383 -13.261 -0.100 1.00 0.00 H new ATOM 0 HA GLU A 31 15.614 -15.912 0.111 1.00 0.00 H new ATOM 0 HB2 GLU A 31 13.748 -16.479 1.475 1.00 0.00 H new ATOM 0 HB3 GLU A 31 14.286 -14.893 1.993 1.00 0.00 H new ATOM 0 HG2 GLU A 31 12.339 -13.883 1.340 1.00 0.00 H new ATOM 0 HG3 GLU A 31 12.285 -14.753 -0.180 1.00 0.00 H new HETATM 496 N 2ML A 32 13.419 -15.022 -2.087 1.00 0.00 N HETATM 497 CA 2ML A 32 12.712 -15.432 -3.288 1.00 0.00 C HETATM 498 CB1 2ML A 32 12.088 -14.221 -3.983 1.00 0.00 C HETATM 499 CB2 2ML A 32 11.559 -16.353 -2.853 1.00 0.00 C HETATM 500 CG 2ML A 32 12.984 -13.484 -4.981 1.00 0.00 C HETATM 501 CD1 2ML A 32 12.993 -14.193 -6.337 1.00 0.00 C HETATM 502 CD2 2ML A 32 12.575 -12.016 -5.105 1.00 0.00 C HETATM 503 C 2ML A 32 13.659 -16.234 -4.183 1.00 0.00 C HETATM 504 O 2ML A 32 13.255 -17.222 -4.794 1.00 0.00 O HETATM 0 HD23 2ML A 32 11.543 -11.954 -5.450 1.00 0.00 H new HETATM 0 HD22 2ML A 32 12.662 -11.531 -4.133 1.00 0.00 H new HETATM 0 HD21 2ML A 32 13.228 -11.516 -5.820 1.00 0.00 H new HETATM 0 HD13 2ML A 32 13.369 -15.209 -6.214 1.00 0.00 H new HETATM 0 HD12 2ML A 32 11.979 -14.227 -6.736 1.00 0.00 H new HETATM 0 HD11 2ML A 32 13.637 -13.649 -7.028 1.00 0.00 H new HETATM 0 HB23 2ML A 32 11.963 -17.222 -2.334 1.00 0.00 H new HETATM 0 HB22 2ML A 32 10.891 -15.809 -2.185 1.00 0.00 H new HETATM 0 HB21 2ML A 32 11.004 -16.681 -3.732 1.00 0.00 H new HETATM 0 HB12 2ML A 32 11.190 -14.550 -4.506 1.00 0.00 H new HETATM 0 HB11 2ML A 32 11.770 -13.512 -3.218 1.00 0.00 H new HETATM 0 HG 2ML A 32 14.005 -13.502 -4.601 1.00 0.00 H new HETATM 0 H2 2ML A 32 13.443 -14.038 -1.820 1.00 0.00 H new ATOM 518 N ILE A 33 14.903 -15.779 -4.233 1.00 0.00 N ATOM 519 CA ILE A 33 15.911 -16.442 -5.043 1.00 0.00 C ATOM 520 C ILE A 33 15.975 -17.922 -4.661 1.00 0.00 C ATOM 521 O ILE A 33 15.841 -18.271 -3.488 1.00 0.00 O ATOM 522 CB ILE A 33 17.254 -15.717 -4.927 1.00 0.00 C ATOM 523 CG1 ILE A 33 17.869 -15.922 -3.541 1.00 0.00 C ATOM 524 CG2 ILE A 33 17.109 -14.235 -5.277 1.00 0.00 C ATOM 525 CD1 ILE A 33 18.645 -17.238 -3.475 1.00 0.00 C ATOM 0 H ILE A 33 15.235 -14.959 -3.726 1.00 0.00 H new ATOM 0 HA ILE A 33 15.641 -16.397 -6.098 1.00 0.00 H new ATOM 0 HB ILE A 33 17.942 -16.153 -5.652 1.00 0.00 H new ATOM 0 HG12 ILE A 33 18.535 -15.091 -3.308 1.00 0.00 H new ATOM 0 HG13 ILE A 33 17.082 -15.921 -2.786 1.00 0.00 H new ATOM 0 HG21 ILE A 33 18.078 -13.743 -5.187 1.00 0.00 H new ATOM 0 HG22 ILE A 33 16.746 -14.137 -6.300 1.00 0.00 H new ATOM 0 HG23 ILE A 33 16.400 -13.768 -4.594 1.00 0.00 H new ATOM 0 HD11 ILE A 33 19.072 -17.359 -2.479 1.00 0.00 H new ATOM 0 HD12 ILE A 33 17.971 -18.069 -3.684 1.00 0.00 H new ATOM 0 HD13 ILE A 33 19.446 -17.226 -4.214 1.00 0.00 H new HETATM 536 N NH2 A 34 16.178 -18.753 -5.671 1.00 0.00 N TER 539 NH2 A 34