USER MOD reduce.3.24.130724 H: found=0, std=0, add=294, rem=0, adj=6 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 Single : A 1 ASP N :NH3+ 167:sc= 0 (180deg=-0.143) 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=-0.1) USER MOD Single : A 18 GLN :FLIP amide:sc= 0 F(o=-0.86,f=0) USER MOD Single : A 21 GLN :FLIP amide:sc= -0.306 F(o=-1.3,f=-0.31) USER MOD Single : A 24 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 170:sc= -22.2! (180deg=-22.6!) USER MOD Single : A 26 ASN : amide:sc= -1.49 X(o=-1.5,f=-1.2) USER MOD Single : A 28 LYS NZ :NH3+ -115:sc= 0 (180deg=-0.245) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -13.132 8.435 -6.591 1.00 0.00 N ATOM 2 CA ASP A 1 -13.904 8.946 -5.470 1.00 0.00 C ATOM 3 C ASP A 1 -13.333 8.386 -4.166 1.00 0.00 C ATOM 4 O ASP A 1 -14.080 7.948 -3.295 1.00 0.00 O ATOM 5 CB ASP A 1 -15.369 8.515 -5.568 1.00 0.00 C ATOM 6 CG ASP A 1 -16.358 9.419 -4.831 1.00 0.00 C ATOM 7 OD1 ASP A 1 -15.905 10.471 -4.332 1.00 0.00 O ATOM 8 OD2 ASP A 1 -17.549 9.038 -4.784 1.00 0.00 O ATOM 0 H1 ASP A 1 -13.639 8.628 -7.478 1.00 0.00 H new ATOM 0 H2 ASP A 1 -12.203 8.902 -6.614 1.00 0.00 H new ATOM 0 H3 ASP A 1 -13.001 7.409 -6.483 1.00 0.00 H new ATOM 0 HA ASP A 1 -13.846 10.034 -5.489 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -15.651 8.475 -6.620 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -15.462 7.503 -5.174 1.00 0.00 H new ATOM 12 N LEU A 2 -12.010 8.421 -4.073 1.00 0.00 N ATOM 13 CA LEU A 2 -11.331 7.923 -2.891 1.00 0.00 C ATOM 14 C LEU A 2 -9.820 7.933 -3.135 1.00 0.00 C ATOM 15 O LEU A 2 -9.041 8.170 -2.212 1.00 0.00 O ATOM 16 CB LEU A 2 -11.881 6.552 -2.494 1.00 0.00 C ATOM 17 CG LEU A 2 -12.078 5.552 -3.636 1.00 0.00 C ATOM 18 CD1 LEU A 2 -11.090 4.390 -3.526 1.00 0.00 C ATOM 19 CD2 LEU A 2 -13.529 5.067 -3.695 1.00 0.00 C ATOM 0 H LEU A 2 -11.392 8.787 -4.798 1.00 0.00 H new ATOM 0 HA LEU A 2 -11.522 8.575 -2.039 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -11.205 6.109 -1.762 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -12.839 6.697 -1.995 1.00 0.00 H new ATOM 0 HG LEU A 2 -11.869 6.063 -4.576 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -11.252 3.695 -4.350 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -10.071 4.774 -3.571 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -11.242 3.872 -2.579 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -13.642 4.358 -4.515 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -13.788 4.580 -2.755 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -14.191 5.918 -3.857 1.00 0.00 H new ATOM 30 N THR A 3 -9.451 7.671 -4.380 1.00 0.00 N ATOM 31 CA THR A 3 -8.048 7.648 -4.756 1.00 0.00 C ATOM 32 C THR A 3 -7.447 9.051 -4.665 1.00 0.00 C ATOM 33 O THR A 3 -6.543 9.293 -3.868 1.00 0.00 O ATOM 34 CB THR A 3 -7.944 7.031 -6.153 1.00 0.00 C ATOM 35 OG1 THR A 3 -8.536 5.743 -6.008 1.00 0.00 O ATOM 36 CG2 THR A 3 -6.498 6.733 -6.554 1.00 0.00 C ATOM 0 H THR A 3 -10.100 7.473 -5.142 1.00 0.00 H new ATOM 0 HA THR A 3 -7.465 7.035 -4.069 1.00 0.00 H new ATOM 0 HB THR A 3 -8.392 7.706 -6.883 1.00 0.00 H new ATOM 0 HG1 THR A 3 -8.513 5.273 -6.868 1.00 0.00 H new ATOM 0 HG21 THR A 3 -6.480 6.297 -7.553 1.00 0.00 H new ATOM 0 HG22 THR A 3 -5.922 7.658 -6.552 1.00 0.00 H new ATOM 0 HG23 THR A 3 -6.061 6.031 -5.844 1.00 0.00 H new HETATM 44 N DPN A 4 -7.976 9.941 -5.493 1.00 0.00 N HETATM 45 CA DPN A 4 -7.503 11.314 -5.516 1.00 0.00 C HETATM 46 C DPN A 4 -7.454 11.901 -4.103 1.00 0.00 C HETATM 47 O DPN A 4 -6.680 12.819 -3.835 1.00 0.00 O HETATM 48 CB DPN A 4 -6.087 11.292 -6.095 1.00 0.00 C HETATM 49 CG DPN A 4 -5.897 12.198 -7.311 1.00 0.00 C HETATM 50 CD1 DPN A 4 -5.448 13.471 -7.147 1.00 0.00 C HETATM 51 CD2 DPN A 4 -6.181 11.733 -8.558 1.00 0.00 C HETATM 52 CE1 DPN A 4 -5.271 14.314 -8.276 1.00 0.00 C HETATM 53 CE2 DPN A 4 -6.005 12.575 -9.688 1.00 0.00 C HETATM 54 CZ DPN A 4 -5.554 13.848 -9.524 1.00 0.00 C HETATM 0 HZ DPN A 4 -5.419 14.495 -10.391 1.00 0.00 H new HETATM 0 HE2 DPN A 4 -6.231 12.201 -10.687 1.00 0.00 H new HETATM 0 HE1 DPN A 4 -4.909 15.334 -8.144 1.00 0.00 H new HETATM 0 HD2 DPN A 4 -6.544 10.714 -8.690 1.00 0.00 H new HETATM 0 HD1 DPN A 4 -5.224 13.845 -6.148 1.00 0.00 H new HETATM 0 HB3 DPN A 4 -5.384 11.592 -5.318 1.00 0.00 H new HETATM 0 HB2 DPN A 4 -5.836 10.269 -6.375 1.00 0.00 H new HETATM 0 HA DPN A 4 -8.177 11.928 -6.113 1.00 0.00 H new HETATM 0 H2 DPN A 4 -8.062 9.417 -6.364 1.00 0.00 H new ATOM 64 N HIS A 5 -8.290 11.346 -3.237 1.00 0.00 N ATOM 65 CA HIS A 5 -8.352 11.803 -1.859 1.00 0.00 C ATOM 66 C HIS A 5 -7.111 11.320 -1.103 1.00 0.00 C ATOM 67 O HIS A 5 -6.594 12.025 -0.237 1.00 0.00 O ATOM 68 CB HIS A 5 -9.658 11.362 -1.197 1.00 0.00 C ATOM 69 CG HIS A 5 -10.307 12.428 -0.349 1.00 0.00 C ATOM 70 ND1 HIS A 5 -10.786 13.616 -0.875 1.00 0.00 N ATOM 71 CD2 HIS A 5 -10.555 12.473 0.991 1.00 0.00 C ATOM 72 CE1 HIS A 5 -11.294 14.337 0.114 1.00 0.00 C ATOM 73 NE2 HIS A 5 -11.150 13.627 1.270 1.00 0.00 N ATOM 0 H HIS A 5 -8.930 10.584 -3.463 1.00 0.00 H new ATOM 0 HA HIS A 5 -8.351 12.893 -1.833 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -10.359 11.052 -1.972 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -9.462 10.488 -0.576 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -10.309 11.701 1.705 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -11.743 15.315 0.021 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -11.450 13.932 2.196 1.00 0.00 H new ATOM 81 N LEU A 6 -6.670 10.123 -1.457 1.00 0.00 N ATOM 82 CA LEU A 6 -5.501 9.538 -0.824 1.00 0.00 C ATOM 83 C LEU A 6 -4.272 10.392 -1.141 1.00 0.00 C ATOM 84 O LEU A 6 -4.110 11.480 -0.591 1.00 0.00 O ATOM 85 CB LEU A 6 -5.350 8.069 -1.229 1.00 0.00 C ATOM 86 CG LEU A 6 -6.531 7.157 -0.893 1.00 0.00 C ATOM 87 CD1 LEU A 6 -6.059 5.725 -0.630 1.00 0.00 C ATOM 88 CD2 LEU A 6 -7.343 7.718 0.275 1.00 0.00 C ATOM 0 H LEU A 6 -7.102 9.541 -2.175 1.00 0.00 H new ATOM 0 HA LEU A 6 -5.617 9.536 0.260 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -5.177 8.025 -2.304 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -4.459 7.669 -0.746 1.00 0.00 H new ATOM 0 HG LEU A 6 -7.194 7.124 -1.757 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -6.918 5.097 -0.393 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -5.560 5.338 -1.518 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -5.363 5.720 0.209 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -8.176 7.050 0.493 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -6.705 7.801 1.155 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -7.727 8.703 0.011 1.00 0.00 H new ATOM 99 N LEU A 7 -3.439 9.868 -2.027 1.00 0.00 N ATOM 100 CA LEU A 7 -2.231 10.570 -2.425 1.00 0.00 C ATOM 101 C LEU A 7 -1.820 11.537 -1.313 1.00 0.00 C ATOM 102 O LEU A 7 -1.752 11.155 -0.146 1.00 0.00 O ATOM 103 CB LEU A 7 -2.423 11.243 -3.786 1.00 0.00 C ATOM 104 CG LEU A 7 -2.852 10.326 -4.932 1.00 0.00 C ATOM 105 CD1 LEU A 7 -2.976 11.107 -6.242 1.00 0.00 C ATOM 106 CD2 LEU A 7 -1.902 9.133 -5.064 1.00 0.00 C ATOM 0 H LEU A 7 -3.577 8.965 -2.481 1.00 0.00 H new ATOM 0 HA LEU A 7 -1.409 9.867 -2.558 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.169 12.030 -3.678 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -1.487 11.727 -4.065 1.00 0.00 H new ATOM 0 HG LEU A 7 -3.840 9.928 -4.700 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -3.282 10.431 -7.041 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -3.721 11.894 -6.127 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -2.013 11.552 -6.493 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -2.229 8.496 -5.886 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -0.892 9.492 -5.263 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -1.907 8.560 -4.137 1.00 0.00 H new ATOM 117 N ARG A 8 -1.553 12.773 -1.715 1.00 0.00 N ATOM 118 CA ARG A 8 -1.150 13.797 -0.768 1.00 0.00 C ATOM 119 C ARG A 8 -0.241 13.198 0.307 1.00 0.00 C ATOM 120 O ARG A 8 0.970 13.101 0.116 1.00 0.00 O ATOM 121 CB ARG A 8 -2.368 14.437 -0.097 1.00 0.00 C ATOM 122 CG ARG A 8 -3.111 15.356 -1.070 1.00 0.00 C ATOM 123 CD ARG A 8 -2.245 16.554 -1.461 1.00 0.00 C ATOM 124 NE ARG A 8 -2.061 16.589 -2.930 1.00 0.00 N ATOM 125 CZ ARG A 8 -1.760 17.693 -3.625 1.00 0.00 C ATOM 126 NH1 ARG A 8 -1.607 18.863 -2.989 1.00 0.00 N ATOM 127 NH2 ARG A 8 -1.614 17.631 -4.954 1.00 0.00 N ATOM 0 H ARG A 8 -1.608 13.086 -2.684 1.00 0.00 H new ATOM 0 HA ARG A 8 -0.608 14.565 -1.321 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -3.042 13.658 0.260 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -2.049 15.007 0.776 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -3.389 14.797 -1.963 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -4.036 15.705 -0.611 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -2.714 17.478 -1.123 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -1.276 16.489 -0.966 1.00 0.00 H new ATOM 0 HE ARG A 8 -2.171 15.716 -3.446 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -1.720 18.912 -1.976 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -1.378 19.705 -3.518 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -1.732 16.742 -5.439 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -1.385 18.473 -5.482 1.00 0.00 H new ATOM 138 N GLU A 9 -0.859 12.813 1.413 1.00 0.00 N ATOM 139 CA GLU A 9 -0.121 12.227 2.518 1.00 0.00 C ATOM 140 C GLU A 9 0.801 11.116 2.010 1.00 0.00 C ATOM 141 O GLU A 9 1.906 10.939 2.521 1.00 0.00 O ATOM 142 CB GLU A 9 -1.070 11.701 3.595 1.00 0.00 C ATOM 143 CG GLU A 9 -1.862 10.493 3.087 1.00 0.00 C ATOM 144 CD GLU A 9 -3.146 10.298 3.897 1.00 0.00 C ATOM 145 OE1 GLU A 9 -4.053 11.144 3.734 1.00 0.00 O ATOM 146 OE2 GLU A 9 -3.191 9.310 4.659 1.00 0.00 O ATOM 0 H GLU A 9 -1.864 12.896 1.568 1.00 0.00 H new ATOM 0 HA GLU A 9 0.494 13.005 2.971 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.500 11.420 4.481 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -1.758 12.491 3.896 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -2.109 10.633 2.035 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -1.246 9.596 3.153 1.00 0.00 H new ATOM 151 N VAL A 10 0.313 10.396 1.011 1.00 0.00 N ATOM 152 CA VAL A 10 1.078 9.308 0.428 1.00 0.00 C ATOM 153 C VAL A 10 2.211 9.885 -0.423 1.00 0.00 C ATOM 154 O VAL A 10 3.384 9.627 -0.159 1.00 0.00 O ATOM 155 CB VAL A 10 0.152 8.379 -0.359 1.00 0.00 C ATOM 156 CG1 VAL A 10 0.879 7.097 -0.767 1.00 0.00 C ATOM 157 CG2 VAL A 10 -1.114 8.060 0.440 1.00 0.00 C ATOM 0 H VAL A 10 -0.604 10.545 0.590 1.00 0.00 H new ATOM 0 HA VAL A 10 1.535 8.702 1.210 1.00 0.00 H new ATOM 0 HB VAL A 10 -0.148 8.899 -1.269 1.00 0.00 H new ATOM 0 HG11 VAL A 10 0.198 6.454 -1.325 1.00 0.00 H new ATOM 0 HG12 VAL A 10 1.736 7.348 -1.393 1.00 0.00 H new ATOM 0 HG13 VAL A 10 1.222 6.574 0.125 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -1.755 7.398 -0.143 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -0.841 7.570 1.375 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -1.649 8.984 0.658 1.00 0.00 H new ATOM 167 N LEU A 11 1.819 10.656 -1.428 1.00 0.00 N ATOM 168 CA LEU A 11 2.788 11.272 -2.319 1.00 0.00 C ATOM 169 C LEU A 11 3.910 11.899 -1.490 1.00 0.00 C ATOM 170 O LEU A 11 5.072 11.878 -1.896 1.00 0.00 O ATOM 171 CB LEU A 11 2.095 12.257 -3.264 1.00 0.00 C ATOM 172 CG LEU A 11 1.320 11.638 -4.428 1.00 0.00 C ATOM 173 CD1 LEU A 11 0.441 12.683 -5.118 1.00 0.00 C ATOM 174 CD2 LEU A 11 2.266 10.945 -5.409 1.00 0.00 C ATOM 0 H LEU A 11 0.845 10.868 -1.644 1.00 0.00 H new ATOM 0 HA LEU A 11 3.248 10.521 -2.961 1.00 0.00 H new ATOM 0 HB2 LEU A 11 1.407 12.868 -2.679 1.00 0.00 H new ATOM 0 HB3 LEU A 11 2.849 12.929 -3.673 1.00 0.00 H new ATOM 0 HG LEU A 11 0.655 10.872 -4.028 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.099 12.217 -5.942 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.272 13.090 -4.401 1.00 0.00 H new ATOM 0 HD13 LEU A 11 1.067 13.488 -5.504 1.00 0.00 H new ATOM 0 HD21 LEU A 11 1.689 10.513 -6.227 1.00 0.00 H new ATOM 0 HD22 LEU A 11 2.973 11.672 -5.808 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.811 10.155 -4.892 1.00 0.00 H new ATOM 185 N GLU A 12 3.525 12.443 -0.345 1.00 0.00 N ATOM 186 CA GLU A 12 4.485 13.076 0.543 1.00 0.00 C ATOM 187 C GLU A 12 5.175 12.023 1.414 1.00 0.00 C ATOM 188 O GLU A 12 6.400 11.933 1.432 1.00 0.00 O ATOM 189 CB GLU A 12 3.812 14.145 1.405 1.00 0.00 C ATOM 190 CG GLU A 12 4.231 15.549 0.962 1.00 0.00 C ATOM 191 CD GLU A 12 3.491 16.621 1.764 1.00 0.00 C ATOM 192 OE1 GLU A 12 3.708 16.660 2.995 1.00 0.00 O ATOM 193 OE2 GLU A 12 2.726 17.378 1.130 1.00 0.00 O ATOM 0 H GLU A 12 2.561 12.458 -0.012 1.00 0.00 H new ATOM 0 HA GLU A 12 5.243 13.571 -0.065 1.00 0.00 H new ATOM 0 HB2 GLU A 12 2.729 14.045 1.335 1.00 0.00 H new ATOM 0 HB3 GLU A 12 4.079 13.995 2.451 1.00 0.00 H new ATOM 0 HG2 GLU A 12 5.306 15.670 1.093 1.00 0.00 H new ATOM 0 HG3 GLU A 12 4.023 15.676 -0.100 1.00 0.00 H new HETATM 198 N NLE A 13 4.355 11.254 2.117 1.00 0.00 N HETATM 199 CA NLE A 13 4.871 10.212 2.989 1.00 0.00 C HETATM 200 C NLE A 13 5.994 9.432 2.304 1.00 0.00 C HETATM 201 O NLE A 13 7.061 9.236 2.884 1.00 0.00 O HETATM 202 CB NLE A 13 3.734 9.251 3.377 1.00 0.00 C HETATM 203 CG NLE A 13 4.322 8.042 4.128 1.00 0.00 C HETATM 204 CD NLE A 13 3.205 7.015 4.392 1.00 0.00 C HETATM 205 CE NLE A 13 1.945 7.746 4.884 1.00 0.00 C HETATM 0 HN2 NLE A 13 3.599 11.860 2.438 1.00 0.00 H new HETATM 0 HG3 NLE A 13 5.119 7.587 3.540 1.00 0.00 H new HETATM 0 HG2 NLE A 13 4.765 8.365 5.070 1.00 0.00 H new HETATM 0 HE3 NLE A 13 2.172 8.282 5.806 1.00 0.00 H new HETATM 0 HE2 NLE A 13 1.615 8.455 4.124 1.00 0.00 H new HETATM 0 HE1 NLE A 13 1.153 7.021 5.071 1.00 0.00 H new HETATM 0 HD3 NLE A 13 2.984 6.459 3.481 1.00 0.00 H new HETATM 0 HD2 NLE A 13 3.532 6.289 5.137 1.00 0.00 H new HETATM 0 HB3 NLE A 13 3.007 9.765 4.005 1.00 0.00 H new HETATM 0 HB2 NLE A 13 3.205 8.917 2.485 1.00 0.00 H new HETATM 0 HA NLE A 13 5.276 10.682 3.885 1.00 0.00 H new ATOM 217 N ALA A 14 5.717 9.007 1.080 1.00 0.00 N ATOM 218 CA ALA A 14 6.690 8.251 0.311 1.00 0.00 C ATOM 219 C ALA A 14 8.064 8.913 0.445 1.00 0.00 C ATOM 220 O ALA A 14 9.090 8.238 0.383 1.00 0.00 O ATOM 221 CB ALA A 14 6.230 8.159 -1.145 1.00 0.00 C ATOM 0 H ALA A 14 4.831 9.172 0.602 1.00 0.00 H new ATOM 0 HA ALA A 14 6.773 7.233 0.693 1.00 0.00 H new ATOM 0 HB1 ALA A 14 6.960 7.592 -1.722 1.00 0.00 H new ATOM 0 HB2 ALA A 14 5.263 7.658 -1.190 1.00 0.00 H new ATOM 0 HB3 ALA A 14 6.138 9.162 -1.562 1.00 0.00 H new ATOM 227 N ARG A 15 8.039 10.224 0.631 1.00 0.00 N ATOM 228 CA ARG A 15 9.268 10.984 0.776 1.00 0.00 C ATOM 229 C ARG A 15 9.971 10.610 2.082 1.00 0.00 C ATOM 230 O ARG A 15 11.184 10.402 2.103 1.00 0.00 O ATOM 231 CB ARG A 15 8.992 12.489 0.765 1.00 0.00 C ATOM 232 CG ARG A 15 8.192 12.890 -0.475 1.00 0.00 C ATOM 233 CD ARG A 15 9.039 12.753 -1.743 1.00 0.00 C ATOM 234 NE ARG A 15 9.995 13.879 -1.837 1.00 0.00 N ATOM 235 CZ ARG A 15 9.703 15.067 -2.384 1.00 0.00 C ATOM 236 NH1 ARG A 15 8.480 15.292 -2.886 1.00 0.00 N ATOM 237 NH2 ARG A 15 10.632 16.031 -2.426 1.00 0.00 N ATOM 0 H ARG A 15 7.186 10.780 0.685 1.00 0.00 H new ATOM 0 HA ARG A 15 9.910 10.740 -0.070 1.00 0.00 H new ATOM 0 HB2 ARG A 15 8.441 12.768 1.663 1.00 0.00 H new ATOM 0 HB3 ARG A 15 9.935 13.036 0.786 1.00 0.00 H new ATOM 0 HG2 ARG A 15 7.304 12.263 -0.557 1.00 0.00 H new ATOM 0 HG3 ARG A 15 7.848 13.919 -0.373 1.00 0.00 H new ATOM 0 HD2 ARG A 15 9.579 11.807 -1.729 1.00 0.00 H new ATOM 0 HD3 ARG A 15 8.394 12.739 -2.621 1.00 0.00 H new ATOM 0 HE ARG A 15 10.934 13.742 -1.462 1.00 0.00 H new ATOM 0 HH11 ARG A 15 7.772 14.559 -2.852 1.00 0.00 H new ATOM 0 HH12 ARG A 15 8.258 16.196 -3.302 1.00 0.00 H new ATOM 0 HH21 ARG A 15 11.561 15.861 -2.042 1.00 0.00 H new ATOM 0 HH22 ARG A 15 10.410 16.935 -2.842 1.00 0.00 H new ATOM 248 N ALA A 16 9.181 10.538 3.143 1.00 0.00 N ATOM 249 CA ALA A 16 9.711 10.194 4.451 1.00 0.00 C ATOM 250 C ALA A 16 9.833 8.673 4.563 1.00 0.00 C ATOM 251 O ALA A 16 10.535 8.165 5.436 1.00 0.00 O ATOM 252 CB ALA A 16 8.816 10.790 5.539 1.00 0.00 C ATOM 0 H ALA A 16 8.176 10.712 3.123 1.00 0.00 H new ATOM 0 HA ALA A 16 10.708 10.615 4.584 1.00 0.00 H new ATOM 0 HB1 ALA A 16 9.214 10.531 6.520 1.00 0.00 H new ATOM 0 HB2 ALA A 16 8.788 11.874 5.433 1.00 0.00 H new ATOM 0 HB3 ALA A 16 7.807 10.389 5.440 1.00 0.00 H new ATOM 258 N GLU A 17 9.136 7.988 3.668 1.00 0.00 N ATOM 259 CA GLU A 17 9.156 6.535 3.657 1.00 0.00 C ATOM 260 C GLU A 17 10.170 6.027 2.630 1.00 0.00 C ATOM 261 O GLU A 17 10.420 4.826 2.540 1.00 0.00 O ATOM 262 CB GLU A 17 7.763 5.970 3.375 1.00 0.00 C ATOM 263 CG GLU A 17 6.877 6.052 4.621 1.00 0.00 C ATOM 264 CD GLU A 17 5.578 5.267 4.422 1.00 0.00 C ATOM 265 OE1 GLU A 17 5.056 5.312 3.288 1.00 0.00 O ATOM 266 OE2 GLU A 17 5.138 4.640 5.409 1.00 0.00 O ATOM 0 H GLU A 17 8.554 8.412 2.946 1.00 0.00 H new ATOM 0 HA GLU A 17 9.461 6.188 4.644 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.300 6.524 2.558 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.846 4.933 3.051 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.416 5.657 5.482 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.646 7.095 4.840 1.00 0.00 H new ATOM 271 N GLN A 18 10.729 6.968 1.881 1.00 0.00 N ATOM 272 CA GLN A 18 11.711 6.629 0.864 1.00 0.00 C ATOM 273 C GLN A 18 13.004 6.138 1.519 1.00 0.00 C ATOM 274 O GLN A 18 14.048 6.775 1.393 1.00 0.00 O ATOM 275 CB GLN A 18 11.980 7.822 -0.054 1.00 0.00 C ATOM 276 CG GLN A 18 11.919 7.406 -1.525 1.00 0.00 C ATOM 277 CD GLN A 18 12.547 8.472 -2.425 1.00 0.00 C ATOM 278 OE1 GLN A 18 12.360 9.718 -1.997 1.00 0.00 O flip ATOM 279 NE2 GLN A 18 13.162 8.183 -3.438 1.00 0.00 N flip ATOM 0 H GLN A 18 10.521 7.964 1.958 1.00 0.00 H new ATOM 0 HA GLN A 18 11.309 5.823 0.250 1.00 0.00 H new ATOM 0 HB2 GLN A 18 11.246 8.605 0.137 1.00 0.00 H new ATOM 0 HB3 GLN A 18 12.961 8.243 0.168 1.00 0.00 H new ATOM 0 HG2 GLN A 18 12.440 6.458 -1.660 1.00 0.00 H new ATOM 0 HG3 GLN A 18 10.882 7.244 -1.818 1.00 0.00 H new ATOM 0 HE21 GLN A 18 13.268 7.205 -3.709 1.00 0.00 H new ATOM 0 HE22 GLN A 18 13.570 8.919 -4.014 1.00 0.00 H new HETATM 286 N 2ML A 19 12.891 5.008 2.202 1.00 0.00 N HETATM 287 CA 2ML A 19 14.039 4.424 2.876 1.00 0.00 C HETATM 288 CB1 2ML A 19 14.655 5.428 3.851 1.00 0.00 C HETATM 289 CB2 2ML A 19 15.099 4.121 1.802 1.00 0.00 C HETATM 290 CG 2ML A 19 13.714 5.993 4.917 1.00 0.00 C HETATM 291 CD1 2ML A 19 14.045 5.426 6.298 1.00 0.00 C HETATM 292 CD2 2ML A 19 13.729 7.523 4.906 1.00 0.00 C HETATM 293 C 2ML A 19 13.623 3.105 3.531 1.00 0.00 C HETATM 294 O 2ML A 19 14.347 2.114 3.452 1.00 0.00 O HETATM 0 HD23 2ML A 19 14.739 7.878 5.108 1.00 0.00 H new HETATM 0 HD22 2ML A 19 13.406 7.883 3.929 1.00 0.00 H new HETATM 0 HD21 2ML A 19 13.052 7.899 5.673 1.00 0.00 H new HETATM 0 HD13 2ML A 19 13.941 4.341 6.280 1.00 0.00 H new HETATM 0 HD12 2ML A 19 15.069 5.688 6.563 1.00 0.00 H new HETATM 0 HD11 2ML A 19 13.361 5.844 7.037 1.00 0.00 H new HETATM 0 HB23 2ML A 19 14.689 3.422 1.073 1.00 0.00 H new HETATM 0 HB22 2ML A 19 15.382 5.046 1.299 1.00 0.00 H new HETATM 0 HB21 2ML A 19 15.978 3.680 2.272 1.00 0.00 H new HETATM 0 HB12 2ML A 19 15.494 4.948 4.354 1.00 0.00 H new HETATM 0 HB11 2ML A 19 15.062 6.260 3.276 1.00 0.00 H new HETATM 0 HG 2ML A 19 12.698 5.679 4.676 1.00 0.00 H new ATOM 308 N ALA A 20 12.459 3.136 4.164 1.00 0.00 N ATOM 309 CA ALA A 20 11.940 1.955 4.832 1.00 0.00 C ATOM 310 C ALA A 20 11.299 1.028 3.796 1.00 0.00 C ATOM 311 O ALA A 20 11.629 -0.155 3.729 1.00 0.00 O ATOM 312 CB ALA A 20 10.955 2.378 5.923 1.00 0.00 C ATOM 0 H ALA A 20 11.861 3.960 4.228 1.00 0.00 H new ATOM 0 HA ALA A 20 12.746 1.402 5.315 1.00 0.00 H new ATOM 0 HB1 ALA A 20 10.565 1.492 6.425 1.00 0.00 H new ATOM 0 HB2 ALA A 20 11.466 3.011 6.649 1.00 0.00 H new ATOM 0 HB3 ALA A 20 10.131 2.933 5.474 1.00 0.00 H new ATOM 318 N GLN A 21 10.394 1.601 3.015 1.00 0.00 N ATOM 319 CA GLN A 21 9.706 0.841 1.986 1.00 0.00 C ATOM 320 C GLN A 21 10.671 -0.134 1.310 1.00 0.00 C ATOM 321 O GLN A 21 10.417 -1.337 1.269 1.00 0.00 O ATOM 322 CB GLN A 21 9.057 1.772 0.960 1.00 0.00 C ATOM 323 CG GLN A 21 7.625 1.331 0.649 1.00 0.00 C ATOM 324 CD GLN A 21 6.657 1.807 1.735 1.00 0.00 C ATOM 325 OE1 GLN A 21 6.697 3.117 1.958 1.00 0.00 O flip ATOM 326 NE2 GLN A 21 5.924 1.036 2.330 1.00 0.00 N flip ATOM 0 H GLN A 21 10.122 2.582 3.075 1.00 0.00 H new ATOM 0 HA GLN A 21 8.911 0.264 2.458 1.00 0.00 H new ATOM 0 HB2 GLN A 21 9.052 2.793 1.342 1.00 0.00 H new ATOM 0 HB3 GLN A 21 9.647 1.777 0.044 1.00 0.00 H new ATOM 0 HG2 GLN A 21 7.319 1.732 -0.317 1.00 0.00 H new ATOM 0 HG3 GLN A 21 7.584 0.245 0.571 1.00 0.00 H new ATOM 0 HE21 GLN A 21 5.944 0.040 2.109 1.00 0.00 H new ATOM 0 HE22 GLN A 21 5.291 1.386 3.049 1.00 0.00 H new ATOM 333 N GLU A 22 11.759 0.421 0.796 1.00 0.00 N ATOM 334 CA GLU A 22 12.764 -0.384 0.123 1.00 0.00 C ATOM 335 C GLU A 22 13.118 -1.608 0.970 1.00 0.00 C ATOM 336 O GLU A 22 12.772 -2.734 0.615 1.00 0.00 O ATOM 337 CB GLU A 22 14.011 0.444 -0.191 1.00 0.00 C ATOM 338 CG GLU A 22 14.445 0.252 -1.645 1.00 0.00 C ATOM 339 CD GLU A 22 13.873 -1.044 -2.221 1.00 0.00 C ATOM 340 OE1 GLU A 22 14.582 -1.775 -2.929 1.00 0.00 O ATOM 0 H GLU A 22 11.966 1.419 0.832 1.00 0.00 H new ATOM 0 HA GLU A 22 12.350 -0.729 -0.824 1.00 0.00 H new ATOM 0 HB2 GLU A 22 13.808 1.499 -0.005 1.00 0.00 H new ATOM 0 HB3 GLU A 22 14.823 0.153 0.476 1.00 0.00 H new ATOM 0 HG2 GLU A 22 14.110 1.099 -2.243 1.00 0.00 H new ATOM 0 HG3 GLU A 22 15.533 0.231 -1.704 1.00 0.00 H new ATOM 347 N ALA A 23 13.803 -1.345 2.075 1.00 0.00 N ATOM 348 CA ALA A 23 14.207 -2.412 2.975 1.00 0.00 C ATOM 349 C ALA A 23 13.011 -3.329 3.242 1.00 0.00 C ATOM 350 O ALA A 23 13.184 -4.520 3.499 1.00 0.00 O ATOM 351 CB ALA A 23 14.776 -1.806 4.259 1.00 0.00 C ATOM 0 H ALA A 23 14.088 -0.410 2.366 1.00 0.00 H new ATOM 0 HA ALA A 23 14.992 -3.019 2.524 1.00 0.00 H new ATOM 0 HB1 ALA A 23 15.079 -2.605 4.935 1.00 0.00 H new ATOM 0 HB2 ALA A 23 15.640 -1.187 4.017 1.00 0.00 H new ATOM 0 HB3 ALA A 23 14.014 -1.193 4.741 1.00 0.00 H new ATOM 357 N HIS A 24 11.826 -2.741 3.171 1.00 0.00 N ATOM 358 CA HIS A 24 10.605 -3.490 3.401 1.00 0.00 C ATOM 359 C HIS A 24 10.410 -4.514 2.282 1.00 0.00 C ATOM 360 O HIS A 24 10.602 -5.711 2.490 1.00 0.00 O ATOM 361 CB HIS A 24 9.409 -2.546 3.554 1.00 0.00 C ATOM 362 CG HIS A 24 8.547 -2.837 4.759 1.00 0.00 C ATOM 363 ND1 HIS A 24 8.818 -2.325 6.016 1.00 0.00 N ATOM 364 CD2 HIS A 24 7.417 -3.590 4.887 1.00 0.00 C ATOM 365 CE1 HIS A 24 7.888 -2.758 6.855 1.00 0.00 C ATOM 366 NE2 HIS A 24 7.020 -3.543 6.153 1.00 0.00 N ATOM 0 H HIS A 24 11.687 -1.753 2.957 1.00 0.00 H new ATOM 0 HA HIS A 24 10.684 -4.040 4.339 1.00 0.00 H new ATOM 0 HB2 HIS A 24 9.774 -1.521 3.620 1.00 0.00 H new ATOM 0 HB3 HIS A 24 8.794 -2.607 2.656 1.00 0.00 H new ATOM 0 HD2 HIS A 24 6.928 -4.133 4.092 1.00 0.00 H new ATOM 0 HE1 HIS A 24 7.828 -2.530 7.909 1.00 0.00 H new ATOM 0 HE2 HIS A 24 6.202 -4.015 6.537 1.00 0.00 H new ATOM 374 N LYS A 25 10.033 -4.006 1.117 1.00 0.00 N ATOM 375 CA LYS A 25 9.812 -4.862 -0.037 1.00 0.00 C ATOM 376 C LYS A 25 11.038 -5.753 -0.248 1.00 0.00 C ATOM 377 O LYS A 25 10.941 -6.810 -0.869 1.00 0.00 O ATOM 378 CB LYS A 25 9.441 -4.024 -1.261 1.00 0.00 C ATOM 379 CG LYS A 25 10.643 -3.219 -1.759 1.00 0.00 C ATOM 380 CD LYS A 25 10.290 -1.736 -1.901 1.00 0.00 C ATOM 381 CE LYS A 25 11.203 -1.050 -2.916 1.00 0.00 C ATOM 382 NZ LYS A 25 12.510 -1.741 -2.990 1.00 0.00 N ATOM 0 H LYS A 25 9.875 -3.013 0.948 1.00 0.00 H new ATOM 0 HA LYS A 25 8.964 -5.524 0.136 1.00 0.00 H new ATOM 0 HB2 LYS A 25 9.080 -4.676 -2.057 1.00 0.00 H new ATOM 0 HB3 LYS A 25 8.625 -3.347 -1.009 1.00 0.00 H new ATOM 0 HG2 LYS A 25 11.475 -3.333 -1.064 1.00 0.00 H new ATOM 0 HG3 LYS A 25 10.975 -3.611 -2.720 1.00 0.00 H new ATOM 0 HD2 LYS A 25 9.251 -1.634 -2.214 1.00 0.00 H new ATOM 0 HD3 LYS A 25 10.381 -1.243 -0.933 1.00 0.00 H new ATOM 0 HE2 LYS A 25 10.729 -1.050 -3.898 1.00 0.00 H new ATOM 0 HE3 LYS A 25 11.352 -0.008 -2.634 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 13.052 -1.372 -3.797 1.00 0.00 H new ATOM 394 N ASN A 26 12.162 -5.292 0.281 1.00 0.00 N ATOM 395 CA ASN A 26 13.406 -6.034 0.158 1.00 0.00 C ATOM 396 C ASN A 26 13.306 -7.327 0.969 1.00 0.00 C ATOM 397 O ASN A 26 13.762 -8.380 0.524 1.00 0.00 O ATOM 398 CB ASN A 26 14.585 -5.225 0.701 1.00 0.00 C ATOM 399 CG ASN A 26 15.484 -4.734 -0.436 1.00 0.00 C ATOM 400 OD1 ASN A 26 16.619 -5.154 -0.591 1.00 0.00 O ATOM 401 ND2 ASN A 26 14.915 -3.822 -1.219 1.00 0.00 N ATOM 0 H ASN A 26 12.238 -4.415 0.795 1.00 0.00 H new ATOM 0 HA ASN A 26 13.570 -6.245 -0.899 1.00 0.00 H new ATOM 0 HB2 ASN A 26 14.214 -4.372 1.270 1.00 0.00 H new ATOM 0 HB3 ASN A 26 15.166 -5.839 1.389 1.00 0.00 H new ATOM 0 HD21 ASN A 26 15.433 -3.430 -2.006 1.00 0.00 H new ATOM 0 HD22 ASN A 26 13.961 -3.514 -1.033 1.00 0.00 H new ATOM 407 N ARG A 27 12.707 -7.206 2.145 1.00 0.00 N ATOM 408 CA ARG A 27 12.540 -8.353 3.022 1.00 0.00 C ATOM 409 C ARG A 27 11.663 -9.412 2.350 1.00 0.00 C ATOM 410 O ARG A 27 11.616 -10.557 2.798 1.00 0.00 O ATOM 411 CB ARG A 27 11.904 -7.942 4.351 1.00 0.00 C ATOM 412 CG ARG A 27 12.587 -6.698 4.925 1.00 0.00 C ATOM 413 CD ARG A 27 12.886 -6.874 6.415 1.00 0.00 C ATOM 414 NE ARG A 27 13.934 -5.921 6.837 1.00 0.00 N ATOM 415 CZ ARG A 27 14.694 -6.074 7.932 1.00 0.00 C ATOM 416 NH1 ARG A 27 14.522 -7.145 8.720 1.00 0.00 N ATOM 417 NH2 ARG A 27 15.622 -5.158 8.237 1.00 0.00 N ATOM 0 H ARG A 27 12.331 -6.331 2.511 1.00 0.00 H new ATOM 0 HA ARG A 27 13.529 -8.767 3.218 1.00 0.00 H new ATOM 0 HB2 ARG A 27 10.842 -7.743 4.204 1.00 0.00 H new ATOM 0 HB3 ARG A 27 11.979 -8.764 5.063 1.00 0.00 H new ATOM 0 HG2 ARG A 27 13.514 -6.506 4.385 1.00 0.00 H new ATOM 0 HG3 ARG A 27 11.947 -5.828 4.779 1.00 0.00 H new ATOM 0 HD2 ARG A 27 11.979 -6.712 6.998 1.00 0.00 H new ATOM 0 HD3 ARG A 27 13.212 -7.896 6.611 1.00 0.00 H new ATOM 0 HE ARG A 27 14.089 -5.095 6.259 1.00 0.00 H new ATOM 0 HH11 ARG A 27 13.814 -7.842 8.487 1.00 0.00 H new ATOM 0 HH12 ARG A 27 15.099 -7.263 9.553 1.00 0.00 H new ATOM 0 HH21 ARG A 27 15.751 -4.344 7.637 1.00 0.00 H new ATOM 0 HH22 ARG A 27 16.200 -5.275 9.070 1.00 0.00 H new ATOM 428 N LYS A 28 10.992 -8.991 1.289 1.00 0.00 N ATOM 429 CA LYS A 28 10.119 -9.890 0.552 1.00 0.00 C ATOM 430 C LYS A 28 10.769 -10.241 -0.788 1.00 0.00 C ATOM 431 O LYS A 28 10.706 -11.387 -1.231 1.00 0.00 O ATOM 432 CB LYS A 28 8.720 -9.287 0.417 1.00 0.00 C ATOM 433 CG LYS A 28 8.110 -9.001 1.790 1.00 0.00 C ATOM 434 CD LYS A 28 8.560 -7.638 2.318 1.00 0.00 C ATOM 435 CE LYS A 28 7.744 -7.227 3.545 1.00 0.00 C ATOM 436 NZ LYS A 28 8.000 -8.153 4.671 1.00 0.00 N ATOM 0 H LYS A 28 11.035 -8.040 0.922 1.00 0.00 H new ATOM 0 HA LYS A 28 9.987 -10.825 1.097 1.00 0.00 H new ATOM 0 HB2 LYS A 28 8.772 -8.364 -0.161 1.00 0.00 H new ATOM 0 HB3 LYS A 28 8.077 -9.972 -0.135 1.00 0.00 H new ATOM 0 HG2 LYS A 28 7.022 -9.027 1.721 1.00 0.00 H new ATOM 0 HG3 LYS A 28 8.404 -9.782 2.492 1.00 0.00 H new ATOM 0 HD2 LYS A 28 9.618 -7.676 2.577 1.00 0.00 H new ATOM 0 HD3 LYS A 28 8.450 -6.887 1.536 1.00 0.00 H new ATOM 0 HE2 LYS A 28 8.003 -6.209 3.837 1.00 0.00 H new ATOM 0 HE3 LYS A 28 6.682 -7.228 3.300 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 7.128 -8.671 4.900 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 8.744 -8.829 4.403 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 8.309 -7.611 5.503 1.00 0.00 H new ATOM 446 N LEU A 29 11.380 -9.234 -1.395 1.00 0.00 N ATOM 447 CA LEU A 29 12.043 -9.422 -2.675 1.00 0.00 C ATOM 448 C LEU A 29 12.970 -10.635 -2.590 1.00 0.00 C ATOM 449 O LEU A 29 13.271 -11.261 -3.604 1.00 0.00 O ATOM 450 CB LEU A 29 12.747 -8.136 -3.107 1.00 0.00 C ATOM 451 CG LEU A 29 14.231 -8.032 -2.749 1.00 0.00 C ATOM 452 CD1 LEU A 29 15.059 -9.047 -3.541 1.00 0.00 C ATOM 453 CD2 LEU A 29 14.742 -6.602 -2.940 1.00 0.00 C ATOM 0 H LEU A 29 11.430 -8.285 -1.024 1.00 0.00 H new ATOM 0 HA LEU A 29 11.313 -9.634 -3.456 1.00 0.00 H new ATOM 0 HB2 LEU A 29 12.646 -8.035 -4.188 1.00 0.00 H new ATOM 0 HB3 LEU A 29 12.225 -7.291 -2.658 1.00 0.00 H new ATOM 0 HG LEU A 29 14.346 -8.277 -1.693 1.00 0.00 H new ATOM 0 HD11 LEU A 29 16.110 -8.952 -3.268 1.00 0.00 H new ATOM 0 HD12 LEU A 29 14.714 -10.055 -3.312 1.00 0.00 H new ATOM 0 HD13 LEU A 29 14.943 -8.858 -4.608 1.00 0.00 H new ATOM 0 HD21 LEU A 29 15.799 -6.555 -2.679 1.00 0.00 H new ATOM 0 HD22 LEU A 29 14.612 -6.305 -3.981 1.00 0.00 H new ATOM 0 HD23 LEU A 29 14.179 -5.926 -2.297 1.00 0.00 H new HETATM 464 N NLE A 30 13.400 -10.928 -1.371 1.00 0.00 N HETATM 465 CA NLE A 30 14.289 -12.054 -1.142 1.00 0.00 C HETATM 466 C NLE A 30 13.527 -13.378 -1.220 1.00 0.00 C HETATM 467 O NLE A 30 14.096 -14.403 -1.590 1.00 0.00 O HETATM 468 CB NLE A 30 14.951 -11.917 0.240 1.00 0.00 C HETATM 469 CG NLE A 30 13.876 -11.600 1.293 1.00 0.00 C HETATM 470 CD NLE A 30 14.096 -12.488 2.531 1.00 0.00 C HETATM 471 CE NLE A 30 13.337 -13.815 2.350 1.00 0.00 C HETATM 0 HG3 NLE A 30 13.925 -10.548 1.573 1.00 0.00 H new HETATM 0 HG2 NLE A 30 12.883 -11.774 0.879 1.00 0.00 H new HETATM 0 HE3 NLE A 30 12.273 -13.612 2.232 1.00 0.00 H new HETATM 0 HE2 NLE A 30 13.709 -14.329 1.463 1.00 0.00 H new HETATM 0 HE1 NLE A 30 13.492 -14.445 3.226 1.00 0.00 H new HETATM 0 HD3 NLE A 30 15.160 -12.681 2.669 1.00 0.00 H new HETATM 0 HD2 NLE A 30 13.746 -11.975 3.427 1.00 0.00 H new HETATM 0 HB3 NLE A 30 15.469 -12.840 0.500 1.00 0.00 H new HETATM 0 HB2 NLE A 30 15.700 -11.126 0.220 1.00 0.00 H new HETATM 0 HA NLE A 30 15.054 -12.052 -1.918 1.00 0.00 H new ATOM 483 N GLU A 31 12.252 -13.312 -0.866 1.00 0.00 N ATOM 484 CA GLU A 31 11.407 -14.494 -0.891 1.00 0.00 C ATOM 485 C GLU A 31 10.871 -14.733 -2.305 1.00 0.00 C ATOM 486 O GLU A 31 10.539 -15.861 -2.664 1.00 0.00 O ATOM 487 CB GLU A 31 10.263 -14.372 0.117 1.00 0.00 C ATOM 488 CG GLU A 31 9.232 -13.340 -0.348 1.00 0.00 C ATOM 489 CD GLU A 31 7.807 -13.849 -0.122 1.00 0.00 C ATOM 490 OE1 GLU A 31 7.584 -14.457 0.948 1.00 0.00 O ATOM 491 OE2 GLU A 31 6.973 -13.619 -1.023 1.00 0.00 O ATOM 0 H GLU A 31 11.784 -12.459 -0.560 1.00 0.00 H new ATOM 0 HA GLU A 31 12.010 -15.355 -0.602 1.00 0.00 H new ATOM 0 HB2 GLU A 31 9.781 -15.341 0.245 1.00 0.00 H new ATOM 0 HB3 GLU A 31 10.660 -14.082 1.090 1.00 0.00 H new ATOM 0 HG2 GLU A 31 9.378 -12.405 0.193 1.00 0.00 H new ATOM 0 HG3 GLU A 31 9.381 -13.123 -1.406 1.00 0.00 H new HETATM 496 N 2ML A 32 10.802 -13.651 -3.067 1.00 0.00 N HETATM 497 CA 2ML A 32 10.312 -13.729 -4.432 1.00 0.00 C HETATM 498 CB1 2ML A 32 10.046 -12.328 -4.988 1.00 0.00 C HETATM 499 CB2 2ML A 32 8.961 -14.467 -4.397 1.00 0.00 C HETATM 500 CG 2ML A 32 8.869 -11.571 -4.369 1.00 0.00 C HETATM 501 CD1 2ML A 32 9.076 -10.060 -4.468 1.00 0.00 C HETATM 502 CD2 2ML A 32 7.545 -12.013 -4.995 1.00 0.00 C HETATM 503 C 2ML A 32 11.289 -14.550 -5.276 1.00 0.00 C HETATM 504 O 2ML A 32 10.884 -15.223 -6.223 1.00 0.00 O HETATM 0 HD23 2ML A 32 7.565 -11.814 -6.066 1.00 0.00 H new HETATM 0 HD22 2ML A 32 7.402 -13.080 -4.827 1.00 0.00 H new HETATM 0 HD21 2ML A 32 6.724 -11.460 -4.538 1.00 0.00 H new HETATM 0 HD13 2ML A 32 9.987 -9.782 -3.938 1.00 0.00 H new HETATM 0 HD12 2ML A 32 9.164 -9.773 -5.516 1.00 0.00 H new HETATM 0 HD11 2ML A 32 8.225 -9.546 -4.021 1.00 0.00 H new HETATM 0 HB23 2ML A 32 9.103 -15.466 -3.986 1.00 0.00 H new HETATM 0 HB22 2ML A 32 8.260 -13.914 -3.772 1.00 0.00 H new HETATM 0 HB21 2ML A 32 8.562 -14.544 -5.409 1.00 0.00 H new HETATM 0 HB12 2ML A 32 10.947 -11.729 -4.855 1.00 0.00 H new HETATM 0 HB11 2ML A 32 9.874 -12.412 -6.061 1.00 0.00 H new HETATM 0 HG 2ML A 32 8.822 -11.818 -3.309 1.00 0.00 H new HETATM 0 H2 2ML A 32 10.922 -12.742 -2.619 1.00 0.00 H new ATOM 518 N ILE A 33 12.557 -14.469 -4.900 1.00 0.00 N ATOM 519 CA ILE A 33 13.596 -15.197 -5.611 1.00 0.00 C ATOM 520 C ILE A 33 13.100 -16.610 -5.924 1.00 0.00 C ATOM 521 O ILE A 33 12.244 -17.143 -5.218 1.00 0.00 O ATOM 522 CB ILE A 33 14.907 -15.164 -4.823 1.00 0.00 C ATOM 523 CG1 ILE A 33 14.805 -16.014 -3.554 1.00 0.00 C ATOM 524 CG2 ILE A 33 15.327 -13.726 -4.516 1.00 0.00 C ATOM 525 CD1 ILE A 33 15.141 -17.479 -3.847 1.00 0.00 C ATOM 0 H ILE A 33 12.889 -13.911 -4.113 1.00 0.00 H new ATOM 0 HA ILE A 33 13.813 -14.718 -6.566 1.00 0.00 H new ATOM 0 HB ILE A 33 15.689 -15.602 -5.443 1.00 0.00 H new ATOM 0 HG12 ILE A 33 15.485 -15.626 -2.796 1.00 0.00 H new ATOM 0 HG13 ILE A 33 13.797 -15.943 -3.144 1.00 0.00 H new ATOM 0 HG21 ILE A 33 16.262 -13.732 -3.955 1.00 0.00 H new ATOM 0 HG22 ILE A 33 15.467 -13.181 -5.449 1.00 0.00 H new ATOM 0 HG23 ILE A 33 14.552 -13.239 -3.924 1.00 0.00 H new ATOM 0 HD11 ILE A 33 15.061 -18.061 -2.929 1.00 0.00 H new ATOM 0 HD12 ILE A 33 14.444 -17.871 -4.587 1.00 0.00 H new ATOM 0 HD13 ILE A 33 16.158 -17.549 -4.234 1.00 0.00 H new HETATM 536 N NH2 A 34 13.658 -17.177 -6.982 1.00 0.00 N TER 539 NH2 A 34