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 HZ3 : 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+ -172:sc= -1.28 (180deg=-1.39) USER MOD Single : A 3 THR OG1 : rot 180:sc= -0.244 USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 18 GLN :FLIP amide:sc= 0 F(o=-0.86,f=0) USER MOD Single : A 21 GLN : amide:sc= -0.988! X(o=-0.99!,f=-1.2) USER MOD Single : A 24 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 25 LYS NZ :NH3+ -99:sc= -25.5! (180deg=-26.7!) USER MOD Single : A 26 ASN :FLIP amide:sc= -1.16 F(o=-2,f=-1.2) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -13.731 9.837 -6.452 1.00 0.00 N ATOM 2 CA ASP A 1 -14.215 10.561 -5.290 1.00 0.00 C ATOM 3 C ASP A 1 -13.716 9.868 -4.020 1.00 0.00 C ATOM 4 O ASP A 1 -14.481 9.665 -3.079 1.00 0.00 O ATOM 5 CB ASP A 1 -15.744 10.580 -5.249 1.00 0.00 C ATOM 6 CG ASP A 1 -16.355 11.744 -4.467 1.00 0.00 C ATOM 7 OD1 ASP A 1 -15.572 12.627 -4.057 1.00 0.00 O ATOM 8 OD2 ASP A 1 -17.594 11.723 -4.294 1.00 0.00 O ATOM 0 H1 ASP A 1 -13.951 10.376 -7.314 1.00 0.00 H new ATOM 0 H2 ASP A 1 -12.702 9.709 -6.377 1.00 0.00 H new ATOM 0 H3 ASP A 1 -14.193 8.906 -6.498 1.00 0.00 H new ATOM 0 HA ASP A 1 -13.844 11.584 -5.352 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -16.120 10.612 -6.272 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -16.092 9.645 -4.811 1.00 0.00 H new ATOM 12 N LEU A 2 -12.436 9.526 -4.034 1.00 0.00 N ATOM 13 CA LEU A 2 -11.827 8.861 -2.895 1.00 0.00 C ATOM 14 C LEU A 2 -10.322 8.732 -3.132 1.00 0.00 C ATOM 15 O LEU A 2 -9.528 8.879 -2.204 1.00 0.00 O ATOM 16 CB LEU A 2 -12.524 7.527 -2.618 1.00 0.00 C ATOM 17 CG LEU A 2 -12.503 6.510 -3.761 1.00 0.00 C ATOM 18 CD1 LEU A 2 -13.143 7.092 -5.025 1.00 0.00 C ATOM 19 CD2 LEU A 2 -11.082 6.004 -4.020 1.00 0.00 C ATOM 0 H LEU A 2 -11.804 9.697 -4.816 1.00 0.00 H new ATOM 0 HA LEU A 2 -11.958 9.455 -1.991 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -12.059 7.071 -1.744 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -13.563 7.730 -2.357 1.00 0.00 H new ATOM 0 HG LEU A 2 -13.102 5.649 -3.463 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -13.115 6.349 -5.822 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -14.178 7.363 -4.817 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -12.592 7.979 -5.337 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -11.096 5.283 -4.837 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -10.440 6.843 -4.288 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -10.697 5.525 -3.120 1.00 0.00 H new ATOM 30 N THR A 3 -9.972 8.458 -4.380 1.00 0.00 N ATOM 31 CA THR A 3 -8.575 8.305 -4.751 1.00 0.00 C ATOM 32 C THR A 3 -7.841 9.641 -4.618 1.00 0.00 C ATOM 33 O THR A 3 -6.934 9.776 -3.799 1.00 0.00 O ATOM 34 CB THR A 3 -8.521 7.720 -6.163 1.00 0.00 C ATOM 35 OG1 THR A 3 -8.783 6.331 -5.973 1.00 0.00 O ATOM 36 CG2 THR A 3 -7.112 7.755 -6.758 1.00 0.00 C ATOM 0 H THR A 3 -10.632 8.338 -5.148 1.00 0.00 H new ATOM 0 HA THR A 3 -8.060 7.617 -4.080 1.00 0.00 H new ATOM 0 HB THR A 3 -9.202 8.272 -6.811 1.00 0.00 H new ATOM 0 HG1 THR A 3 -8.769 5.874 -6.840 1.00 0.00 H new ATOM 0 HG21 THR A 3 -7.130 7.328 -7.761 1.00 0.00 H new ATOM 0 HG22 THR A 3 -6.764 8.787 -6.809 1.00 0.00 H new ATOM 0 HG23 THR A 3 -6.437 7.175 -6.129 1.00 0.00 H new HETATM 44 N DPN A 4 -8.260 10.595 -5.438 1.00 0.00 N HETATM 45 CA DPN A 4 -7.654 11.915 -5.422 1.00 0.00 C HETATM 46 C DPN A 4 -7.573 12.466 -3.998 1.00 0.00 C HETATM 47 O DPN A 4 -6.736 13.317 -3.703 1.00 0.00 O HETATM 48 CB DPN A 4 -6.237 11.761 -5.978 1.00 0.00 C HETATM 49 CG DPN A 4 -5.928 12.685 -7.159 1.00 0.00 C HETATM 50 CD1 DPN A 4 -5.350 13.897 -6.942 1.00 0.00 C HETATM 51 CD2 DPN A 4 -6.233 12.294 -8.425 1.00 0.00 C HETATM 52 CE1 DPN A 4 -5.064 14.754 -8.037 1.00 0.00 C HETATM 53 CE2 DPN A 4 -5.947 13.150 -9.521 1.00 0.00 C HETATM 54 CZ DPN A 4 -5.368 14.363 -9.304 1.00 0.00 C HETATM 0 HZ DPN A 4 -5.148 15.021 -10.145 1.00 0.00 H new HETATM 0 HE2 DPN A 4 -6.191 12.836 -10.536 1.00 0.00 H new HETATM 0 HE1 DPN A 4 -4.601 15.725 -7.863 1.00 0.00 H new HETATM 0 HD2 DPN A 4 -6.697 11.323 -8.599 1.00 0.00 H new HETATM 0 HD1 DPN A 4 -5.106 14.210 -5.927 1.00 0.00 H new HETATM 0 HB3 DPN A 4 -5.521 11.957 -5.180 1.00 0.00 H new HETATM 0 HB2 DPN A 4 -6.091 10.727 -6.291 1.00 0.00 H new HETATM 0 HA DPN A 4 -8.253 12.606 -6.015 1.00 0.00 H new HETATM 0 H2 DPN A 4 -8.381 10.100 -6.322 1.00 0.00 H new ATOM 64 N HIS A 5 -8.457 11.957 -3.150 1.00 0.00 N ATOM 65 CA HIS A 5 -8.497 12.388 -1.763 1.00 0.00 C ATOM 66 C HIS A 5 -7.324 11.768 -1.000 1.00 0.00 C ATOM 67 O HIS A 5 -6.753 12.400 -0.112 1.00 0.00 O ATOM 68 CB HIS A 5 -9.853 12.063 -1.132 1.00 0.00 C ATOM 69 CG HIS A 5 -10.420 13.178 -0.287 1.00 0.00 C ATOM 70 ND1 HIS A 5 -10.770 14.411 -0.810 1.00 0.00 N ATOM 71 CD2 HIS A 5 -10.694 13.234 1.048 1.00 0.00 C ATOM 72 CE1 HIS A 5 -11.233 15.166 0.174 1.00 0.00 C ATOM 73 NE2 HIS A 5 -11.184 14.436 1.325 1.00 0.00 N ATOM 0 H HIS A 5 -9.150 11.251 -3.397 1.00 0.00 H new ATOM 0 HA HIS A 5 -8.388 13.471 -1.711 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -10.563 11.824 -1.924 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -9.751 11.170 -0.516 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -10.539 12.436 1.759 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -11.587 16.182 0.081 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -11.476 14.760 2.247 1.00 0.00 H new ATOM 81 N LEU A 6 -7.000 10.539 -1.373 1.00 0.00 N ATOM 82 CA LEU A 6 -5.906 9.828 -0.735 1.00 0.00 C ATOM 83 C LEU A 6 -4.593 10.561 -1.015 1.00 0.00 C ATOM 84 O LEU A 6 -4.328 11.611 -0.430 1.00 0.00 O ATOM 85 CB LEU A 6 -5.895 8.360 -1.171 1.00 0.00 C ATOM 86 CG LEU A 6 -7.163 7.561 -0.866 1.00 0.00 C ATOM 87 CD1 LEU A 6 -6.838 6.083 -0.640 1.00 0.00 C ATOM 88 CD2 LEU A 6 -7.925 8.169 0.313 1.00 0.00 C ATOM 0 H LEU A 6 -7.476 10.018 -2.109 1.00 0.00 H new ATOM 0 HA LEU A 6 -6.040 9.816 0.347 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -5.715 8.322 -2.245 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -5.052 7.865 -0.689 1.00 0.00 H new ATOM 0 HG LEU A 6 -7.819 7.617 -1.734 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -7.757 5.537 -0.425 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -6.373 5.672 -1.536 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -6.153 5.986 0.202 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -8.822 7.581 0.508 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -7.289 8.165 1.198 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -8.208 9.194 0.074 1.00 0.00 H new ATOM 99 N LEU A 7 -3.806 9.981 -1.909 1.00 0.00 N ATOM 100 CA LEU A 7 -2.528 10.568 -2.274 1.00 0.00 C ATOM 101 C LEU A 7 -2.035 11.456 -1.131 1.00 0.00 C ATOM 102 O LEU A 7 -2.011 11.031 0.024 1.00 0.00 O ATOM 103 CB LEU A 7 -2.635 11.296 -3.616 1.00 0.00 C ATOM 104 CG LEU A 7 -3.131 10.458 -4.795 1.00 0.00 C ATOM 105 CD1 LEU A 7 -3.152 11.284 -6.084 1.00 0.00 C ATOM 106 CD2 LEU A 7 -2.302 9.182 -4.947 1.00 0.00 C ATOM 0 H LEU A 7 -4.029 9.110 -2.392 1.00 0.00 H new ATOM 0 HA LEU A 7 -1.779 9.789 -2.419 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -3.305 12.147 -3.493 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -1.654 11.697 -3.868 1.00 0.00 H new ATOM 0 HG LEU A 7 -4.157 10.153 -4.590 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -3.508 10.665 -6.907 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -3.817 12.138 -5.958 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -2.145 11.638 -6.306 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -2.675 8.604 -5.792 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -1.258 9.445 -5.120 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -2.381 8.586 -4.037 1.00 0.00 H new ATOM 117 N ARG A 8 -1.652 12.672 -1.490 1.00 0.00 N ATOM 118 CA ARG A 8 -1.161 13.623 -0.508 1.00 0.00 C ATOM 119 C ARG A 8 -0.323 12.907 0.553 1.00 0.00 C ATOM 120 O ARG A 8 0.875 12.695 0.366 1.00 0.00 O ATOM 121 CB ARG A 8 -2.317 14.357 0.176 1.00 0.00 C ATOM 122 CG ARG A 8 -2.953 15.378 -0.771 1.00 0.00 C ATOM 123 CD ARG A 8 -1.973 16.505 -1.102 1.00 0.00 C ATOM 124 NE ARG A 8 -1.889 16.689 -2.568 1.00 0.00 N ATOM 125 CZ ARG A 8 -2.729 17.454 -3.277 1.00 0.00 C ATOM 126 NH1 ARG A 8 -3.721 18.111 -2.660 1.00 0.00 N ATOM 127 NH2 ARG A 8 -2.577 17.563 -4.605 1.00 0.00 N ATOM 0 H ARG A 8 -1.672 13.021 -2.448 1.00 0.00 H new ATOM 0 HA ARG A 8 -0.543 14.351 -1.034 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -3.069 13.637 0.500 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -1.953 14.862 1.071 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -3.265 14.882 -1.690 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -3.850 15.794 -0.313 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -2.298 17.432 -0.629 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -0.987 16.271 -0.700 1.00 0.00 H new ATOM 0 HE ARG A 8 -1.145 16.203 -3.069 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -3.836 18.029 -1.650 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -4.360 18.694 -3.201 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -1.822 17.063 -5.075 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -3.217 18.146 -5.145 1.00 0.00 H new ATOM 138 N GLU A 9 -0.987 12.552 1.644 1.00 0.00 N ATOM 139 CA GLU A 9 -0.318 11.862 2.735 1.00 0.00 C ATOM 140 C GLU A 9 0.517 10.699 2.195 1.00 0.00 C ATOM 141 O GLU A 9 1.568 10.377 2.747 1.00 0.00 O ATOM 142 CB GLU A 9 -1.329 11.375 3.776 1.00 0.00 C ATOM 143 CG GLU A 9 -2.238 10.292 3.192 1.00 0.00 C ATOM 144 CD GLU A 9 -3.692 10.514 3.610 1.00 0.00 C ATOM 145 OE1 GLU A 9 -3.924 10.608 4.836 1.00 0.00 O ATOM 146 OE2 GLU A 9 -4.542 10.587 2.696 1.00 0.00 O ATOM 0 H GLU A 9 -1.980 12.729 1.796 1.00 0.00 H new ATOM 0 HA GLU A 9 0.352 12.566 3.228 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -0.801 10.982 4.645 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -1.933 12.214 4.122 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -2.164 10.297 2.105 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -1.904 9.311 3.530 1.00 0.00 H new ATOM 151 N VAL A 10 0.019 10.102 1.123 1.00 0.00 N ATOM 152 CA VAL A 10 0.706 8.981 0.503 1.00 0.00 C ATOM 153 C VAL A 10 1.876 9.505 -0.331 1.00 0.00 C ATOM 154 O VAL A 10 3.032 9.188 -0.054 1.00 0.00 O ATOM 155 CB VAL A 10 -0.284 8.147 -0.313 1.00 0.00 C ATOM 156 CG1 VAL A 10 0.353 6.830 -0.766 1.00 0.00 C ATOM 157 CG2 VAL A 10 -1.568 7.891 0.478 1.00 0.00 C ATOM 0 H VAL A 10 -0.852 10.373 0.667 1.00 0.00 H new ATOM 0 HA VAL A 10 1.119 8.318 1.263 1.00 0.00 H new ATOM 0 HB VAL A 10 -0.548 8.717 -1.204 1.00 0.00 H new ATOM 0 HG11 VAL A 10 -0.371 6.256 -1.344 1.00 0.00 H new ATOM 0 HG12 VAL A 10 1.225 7.042 -1.384 1.00 0.00 H new ATOM 0 HG13 VAL A 10 0.659 6.254 0.108 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -2.254 7.296 -0.125 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.329 7.352 1.395 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.037 8.843 0.729 1.00 0.00 H new ATOM 167 N LEU A 11 1.536 10.299 -1.335 1.00 0.00 N ATOM 168 CA LEU A 11 2.546 10.870 -2.212 1.00 0.00 C ATOM 169 C LEU A 11 3.681 11.451 -1.366 1.00 0.00 C ATOM 170 O LEU A 11 4.843 11.404 -1.766 1.00 0.00 O ATOM 171 CB LEU A 11 1.912 11.882 -3.170 1.00 0.00 C ATOM 172 CG LEU A 11 1.120 11.295 -4.339 1.00 0.00 C ATOM 173 CD1 LEU A 11 0.414 12.397 -5.131 1.00 0.00 C ATOM 174 CD2 LEU A 11 2.015 10.431 -5.230 1.00 0.00 C ATOM 0 H LEU A 11 0.577 10.561 -1.561 1.00 0.00 H new ATOM 0 HA LEU A 11 2.983 10.097 -2.844 1.00 0.00 H new ATOM 0 HB2 LEU A 11 1.248 12.529 -2.596 1.00 0.00 H new ATOM 0 HB3 LEU A 11 2.703 12.514 -3.574 1.00 0.00 H new ATOM 0 HG LEU A 11 0.346 10.644 -3.934 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -0.142 11.953 -5.957 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -0.274 12.932 -4.476 1.00 0.00 H new ATOM 0 HD13 LEU A 11 1.154 13.093 -5.525 1.00 0.00 H new ATOM 0 HD21 LEU A 11 1.427 10.026 -6.053 1.00 0.00 H new ATOM 0 HD22 LEU A 11 2.827 11.039 -5.629 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.430 9.611 -4.643 1.00 0.00 H new ATOM 185 N GLU A 12 3.303 11.985 -0.214 1.00 0.00 N ATOM 186 CA GLU A 12 4.276 12.574 0.692 1.00 0.00 C ATOM 187 C GLU A 12 4.936 11.487 1.541 1.00 0.00 C ATOM 188 O GLU A 12 6.161 11.387 1.582 1.00 0.00 O ATOM 189 CB GLU A 12 3.625 13.640 1.576 1.00 0.00 C ATOM 190 CG GLU A 12 4.044 15.045 1.139 1.00 0.00 C ATOM 191 CD GLU A 12 3.309 16.116 1.949 1.00 0.00 C ATOM 192 OE1 GLU A 12 2.091 16.263 1.719 1.00 0.00 O ATOM 193 OE2 GLU A 12 3.983 16.759 2.782 1.00 0.00 O ATOM 0 H GLU A 12 2.338 12.022 0.113 1.00 0.00 H new ATOM 0 HA GLU A 12 5.048 13.063 0.098 1.00 0.00 H new ATOM 0 HB2 GLU A 12 2.540 13.548 1.524 1.00 0.00 H new ATOM 0 HB3 GLU A 12 3.909 13.479 2.616 1.00 0.00 H new ATOM 0 HG2 GLU A 12 5.120 15.163 1.266 1.00 0.00 H new ATOM 0 HG3 GLU A 12 3.832 15.178 0.078 1.00 0.00 H new HETATM 198 N NLE A 13 4.095 10.700 2.196 1.00 0.00 N HETATM 199 CA NLE A 13 4.583 9.623 3.042 1.00 0.00 C HETATM 200 C NLE A 13 5.726 8.867 2.362 1.00 0.00 C HETATM 201 O NLE A 13 6.761 8.616 2.976 1.00 0.00 O HETATM 202 CB NLE A 13 3.434 8.652 3.359 1.00 0.00 C HETATM 203 CG NLE A 13 4.016 7.329 3.888 1.00 0.00 C HETATM 204 CD NLE A 13 3.991 6.275 2.767 1.00 0.00 C HETATM 205 CE NLE A 13 2.557 6.138 2.227 1.00 0.00 C HETATM 0 HN2 NLE A 13 3.331 11.294 2.517 1.00 0.00 H new HETATM 0 HG3 NLE A 13 5.038 7.482 4.236 1.00 0.00 H new HETATM 0 HG2 NLE A 13 3.437 6.980 4.743 1.00 0.00 H new HETATM 0 HE3 NLE A 13 1.893 5.827 3.033 1.00 0.00 H new HETATM 0 HE2 NLE A 13 2.224 7.098 1.832 1.00 0.00 H new HETATM 0 HE1 NLE A 13 2.537 5.392 1.433 1.00 0.00 H new HETATM 0 HD3 NLE A 13 4.668 6.566 1.964 1.00 0.00 H new HETATM 0 HD2 NLE A 13 4.342 5.315 3.147 1.00 0.00 H new HETATM 0 HB3 NLE A 13 2.766 9.091 4.100 1.00 0.00 H new HETATM 0 HB2 NLE A 13 2.840 8.469 2.464 1.00 0.00 H new HETATM 0 HA NLE A 13 4.962 10.057 3.967 1.00 0.00 H new ATOM 217 N ALA A 14 5.499 8.526 1.103 1.00 0.00 N ATOM 218 CA ALA A 14 6.497 7.802 0.332 1.00 0.00 C ATOM 219 C ALA A 14 7.826 8.558 0.391 1.00 0.00 C ATOM 220 O ALA A 14 8.890 7.945 0.466 1.00 0.00 O ATOM 221 CB ALA A 14 5.997 7.614 -1.102 1.00 0.00 C ATOM 0 H ALA A 14 4.639 8.737 0.597 1.00 0.00 H new ATOM 0 HA ALA A 14 6.662 6.810 0.752 1.00 0.00 H new ATOM 0 HB1 ALA A 14 6.745 7.071 -1.680 1.00 0.00 H new ATOM 0 HB2 ALA A 14 5.066 7.048 -1.091 1.00 0.00 H new ATOM 0 HB3 ALA A 14 5.824 8.589 -1.558 1.00 0.00 H new ATOM 227 N ARG A 15 7.722 9.878 0.355 1.00 0.00 N ATOM 228 CA ARG A 15 8.903 10.723 0.403 1.00 0.00 C ATOM 229 C ARG A 15 9.594 10.592 1.762 1.00 0.00 C ATOM 230 O ARG A 15 10.800 10.811 1.874 1.00 0.00 O ATOM 231 CB ARG A 15 8.541 12.190 0.163 1.00 0.00 C ATOM 232 CG ARG A 15 7.784 12.360 -1.156 1.00 0.00 C ATOM 233 CD ARG A 15 8.707 12.115 -2.352 1.00 0.00 C ATOM 234 NE ARG A 15 9.674 13.229 -2.481 1.00 0.00 N ATOM 235 CZ ARG A 15 10.455 13.424 -3.552 1.00 0.00 C ATOM 236 NH1 ARG A 15 10.389 12.585 -4.593 1.00 0.00 N ATOM 237 NH2 ARG A 15 11.303 14.462 -3.582 1.00 0.00 N ATOM 0 H ARG A 15 6.838 10.383 0.293 1.00 0.00 H new ATOM 0 HA ARG A 15 9.579 10.393 -0.386 1.00 0.00 H new ATOM 0 HB2 ARG A 15 7.929 12.557 0.987 1.00 0.00 H new ATOM 0 HB3 ARG A 15 9.448 12.794 0.146 1.00 0.00 H new ATOM 0 HG2 ARG A 15 6.945 11.665 -1.191 1.00 0.00 H new ATOM 0 HG3 ARG A 15 7.367 13.365 -1.213 1.00 0.00 H new ATOM 0 HD2 ARG A 15 9.240 11.173 -2.224 1.00 0.00 H new ATOM 0 HD3 ARG A 15 8.118 12.026 -3.265 1.00 0.00 H new ATOM 0 HE ARG A 15 9.750 13.889 -1.707 1.00 0.00 H new ATOM 0 HH11 ARG A 15 9.743 11.796 -4.572 1.00 0.00 H new ATOM 0 HH12 ARG A 15 10.984 12.735 -5.408 1.00 0.00 H new ATOM 0 HH21 ARG A 15 11.353 15.103 -2.790 1.00 0.00 H new ATOM 0 HH22 ARG A 15 11.898 14.611 -4.397 1.00 0.00 H new ATOM 248 N ALA A 16 8.801 10.236 2.762 1.00 0.00 N ATOM 249 CA ALA A 16 9.322 10.073 4.108 1.00 0.00 C ATOM 250 C ALA A 16 9.620 8.593 4.359 1.00 0.00 C ATOM 251 O ALA A 16 10.341 8.253 5.296 1.00 0.00 O ATOM 252 CB ALA A 16 8.322 10.644 5.115 1.00 0.00 C ATOM 0 H ALA A 16 7.802 10.056 2.667 1.00 0.00 H new ATOM 0 HA ALA A 16 10.256 10.623 4.227 1.00 0.00 H new ATOM 0 HB1 ALA A 16 8.713 10.522 6.125 1.00 0.00 H new ATOM 0 HB2 ALA A 16 8.166 11.704 4.912 1.00 0.00 H new ATOM 0 HB3 ALA A 16 7.374 10.114 5.026 1.00 0.00 H new ATOM 258 N GLU A 17 9.052 7.754 3.506 1.00 0.00 N ATOM 259 CA GLU A 17 9.250 6.321 3.624 1.00 0.00 C ATOM 260 C GLU A 17 10.227 5.829 2.553 1.00 0.00 C ATOM 261 O GLU A 17 10.536 4.639 2.488 1.00 0.00 O ATOM 262 CB GLU A 17 7.916 5.574 3.532 1.00 0.00 C ATOM 263 CG GLU A 17 7.109 5.737 4.822 1.00 0.00 C ATOM 264 CD GLU A 17 5.922 4.772 4.849 1.00 0.00 C ATOM 265 OE1 GLU A 17 6.121 3.613 4.428 1.00 0.00 O ATOM 266 OE2 GLU A 17 4.839 5.219 5.290 1.00 0.00 O ATOM 0 H GLU A 17 8.455 8.040 2.730 1.00 0.00 H new ATOM 0 HA GLU A 17 9.680 6.113 4.604 1.00 0.00 H new ATOM 0 HB2 GLU A 17 7.340 5.953 2.688 1.00 0.00 H new ATOM 0 HB3 GLU A 17 8.099 4.516 3.344 1.00 0.00 H new ATOM 0 HG2 GLU A 17 7.751 5.554 5.683 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.751 6.763 4.904 1.00 0.00 H new ATOM 271 N GLN A 18 10.686 6.769 1.741 1.00 0.00 N ATOM 272 CA GLN A 18 11.622 6.447 0.677 1.00 0.00 C ATOM 273 C GLN A 18 12.986 6.076 1.264 1.00 0.00 C ATOM 274 O GLN A 18 13.979 6.760 1.017 1.00 0.00 O ATOM 275 CB GLN A 18 11.748 7.607 -0.312 1.00 0.00 C ATOM 276 CG GLN A 18 11.622 7.115 -1.755 1.00 0.00 C ATOM 277 CD GLN A 18 12.116 8.174 -2.743 1.00 0.00 C ATOM 278 OE1 GLN A 18 11.870 9.425 -2.361 1.00 0.00 O flip ATOM 279 NE2 GLN A 18 12.682 7.876 -3.780 1.00 0.00 N flip ATOM 0 H GLN A 18 10.427 7.754 1.798 1.00 0.00 H new ATOM 0 HA GLN A 18 11.238 5.586 0.130 1.00 0.00 H new ATOM 0 HB2 GLN A 18 10.975 8.348 -0.108 1.00 0.00 H new ATOM 0 HB3 GLN A 18 12.709 8.103 -0.176 1.00 0.00 H new ATOM 0 HG2 GLN A 18 12.198 6.198 -1.882 1.00 0.00 H new ATOM 0 HG3 GLN A 18 10.582 6.870 -1.970 1.00 0.00 H new ATOM 0 HE21 GLN A 18 12.839 6.895 -4.012 1.00 0.00 H new ATOM 0 HE22 GLN A 18 12.999 8.607 -4.416 1.00 0.00 H new HETATM 286 N 2ML A 19 12.991 4.994 2.028 1.00 0.00 N HETATM 287 CA 2ML A 19 14.217 4.523 2.651 1.00 0.00 C HETATM 288 CB1 2ML A 19 14.818 5.615 3.538 1.00 0.00 C HETATM 289 CB2 2ML A 19 15.228 4.242 1.526 1.00 0.00 C HETATM 290 CG 2ML A 19 13.930 6.120 4.677 1.00 0.00 C HETATM 291 CD1 2ML A 19 14.593 5.890 6.036 1.00 0.00 C HETATM 292 CD2 2ML A 19 13.548 7.586 4.466 1.00 0.00 C HETATM 293 C 2ML A 19 13.939 3.213 3.391 1.00 0.00 C HETATM 294 O 2ML A 19 14.757 2.296 3.362 1.00 0.00 O HETATM 0 HD23 2ML A 19 14.451 8.196 4.431 1.00 0.00 H new HETATM 0 HD22 2ML A 19 13.004 7.689 3.527 1.00 0.00 H new HETATM 0 HD21 2ML A 19 12.917 7.920 5.290 1.00 0.00 H new HETATM 0 HD13 2ML A 19 14.770 4.824 6.179 1.00 0.00 H new HETATM 0 HD12 2ML A 19 15.543 6.423 6.072 1.00 0.00 H new HETATM 0 HD11 2ML A 19 13.939 6.259 6.827 1.00 0.00 H new HETATM 0 HB23 2ML A 19 14.825 3.483 0.856 1.00 0.00 H new HETATM 0 HB22 2ML A 19 15.413 5.159 0.966 1.00 0.00 H new HETATM 0 HB21 2ML A 19 16.163 3.886 1.958 1.00 0.00 H new HETATM 0 HB12 2ML A 19 15.745 5.236 3.968 1.00 0.00 H new HETATM 0 HB11 2ML A 19 15.082 6.463 2.907 1.00 0.00 H new HETATM 0 HG 2ML A 19 13.006 5.542 4.670 1.00 0.00 H new ATOM 308 N ALA A 20 12.781 3.167 4.034 1.00 0.00 N ATOM 309 CA ALA A 20 12.385 1.985 4.779 1.00 0.00 C ATOM 310 C ALA A 20 11.685 1.004 3.837 1.00 0.00 C ATOM 311 O ALA A 20 11.981 -0.189 3.844 1.00 0.00 O ATOM 312 CB ALA A 20 11.500 2.395 5.957 1.00 0.00 C ATOM 0 H ALA A 20 12.104 3.930 4.054 1.00 0.00 H new ATOM 0 HA ALA A 20 13.260 1.480 5.190 1.00 0.00 H new ATOM 0 HB1 ALA A 20 11.203 1.507 6.515 1.00 0.00 H new ATOM 0 HB2 ALA A 20 12.054 3.067 6.612 1.00 0.00 H new ATOM 0 HB3 ALA A 20 10.611 2.903 5.584 1.00 0.00 H new ATOM 318 N GLN A 21 10.768 1.545 3.047 1.00 0.00 N ATOM 319 CA GLN A 21 10.022 0.733 2.101 1.00 0.00 C ATOM 320 C GLN A 21 10.943 -0.296 1.443 1.00 0.00 C ATOM 321 O GLN A 21 10.694 -1.498 1.522 1.00 0.00 O ATOM 322 CB GLN A 21 9.335 1.608 1.050 1.00 0.00 C ATOM 323 CG GLN A 21 7.903 1.136 0.794 1.00 0.00 C ATOM 324 CD GLN A 21 6.962 1.616 1.900 1.00 0.00 C ATOM 325 OE1 GLN A 21 6.261 0.843 2.533 1.00 0.00 O ATOM 326 NE2 GLN A 21 6.985 2.931 2.097 1.00 0.00 N ATOM 0 H GLN A 21 10.525 2.536 3.043 1.00 0.00 H new ATOM 0 HA GLN A 21 9.243 0.198 2.645 1.00 0.00 H new ATOM 0 HB2 GLN A 21 9.325 2.645 1.385 1.00 0.00 H new ATOM 0 HB3 GLN A 21 9.903 1.579 0.120 1.00 0.00 H new ATOM 0 HG2 GLN A 21 7.559 1.512 -0.170 1.00 0.00 H new ATOM 0 HG3 GLN A 21 7.879 0.048 0.738 1.00 0.00 H new ATOM 0 HE21 GLN A 21 7.596 3.521 1.532 1.00 0.00 H new ATOM 0 HE22 GLN A 21 6.392 3.350 2.814 1.00 0.00 H new ATOM 333 N GLU A 22 11.989 0.214 0.808 1.00 0.00 N ATOM 334 CA GLU A 22 12.949 -0.645 0.136 1.00 0.00 C ATOM 335 C GLU A 22 13.292 -1.847 1.018 1.00 0.00 C ATOM 336 O GLU A 22 12.837 -2.960 0.763 1.00 0.00 O ATOM 337 CB GLU A 22 14.208 0.134 -0.244 1.00 0.00 C ATOM 338 CG GLU A 22 13.936 1.075 -1.420 1.00 0.00 C ATOM 339 CD GLU A 22 12.714 0.617 -2.218 1.00 0.00 C ATOM 340 OE1 GLU A 22 11.996 1.452 -2.785 1.00 0.00 O ATOM 0 H GLU A 22 12.192 1.212 0.745 1.00 0.00 H new ATOM 0 HA GLU A 22 12.498 -1.012 -0.786 1.00 0.00 H new ATOM 0 HB2 GLU A 22 14.557 0.709 0.614 1.00 0.00 H new ATOM 0 HB3 GLU A 22 15.005 -0.562 -0.507 1.00 0.00 H new ATOM 0 HG2 GLU A 22 13.775 2.088 -1.050 1.00 0.00 H new ATOM 0 HG3 GLU A 22 14.809 1.109 -2.072 1.00 0.00 H new ATOM 347 N ALA A 23 14.094 -1.582 2.040 1.00 0.00 N ATOM 348 CA ALA A 23 14.503 -2.628 2.961 1.00 0.00 C ATOM 349 C ALA A 23 13.297 -3.504 3.301 1.00 0.00 C ATOM 350 O ALA A 23 13.450 -4.681 3.624 1.00 0.00 O ATOM 351 CB ALA A 23 15.134 -1.996 4.204 1.00 0.00 C ATOM 0 H ALA A 23 14.471 -0.658 2.250 1.00 0.00 H new ATOM 0 HA ALA A 23 15.256 -3.269 2.503 1.00 0.00 H new ATOM 0 HB1 ALA A 23 15.441 -2.781 4.895 1.00 0.00 H new ATOM 0 HB2 ALA A 23 16.005 -1.409 3.912 1.00 0.00 H new ATOM 0 HB3 ALA A 23 14.406 -1.347 4.692 1.00 0.00 H new ATOM 357 N HIS A 24 12.122 -2.896 3.218 1.00 0.00 N ATOM 358 CA HIS A 24 10.889 -3.607 3.513 1.00 0.00 C ATOM 359 C HIS A 24 10.536 -4.529 2.344 1.00 0.00 C ATOM 360 O HIS A 24 10.447 -5.744 2.514 1.00 0.00 O ATOM 361 CB HIS A 24 9.765 -2.626 3.854 1.00 0.00 C ATOM 362 CG HIS A 24 9.105 -2.889 5.186 1.00 0.00 C ATOM 363 ND1 HIS A 24 9.608 -2.409 6.382 1.00 0.00 N ATOM 364 CD2 HIS A 24 7.974 -3.587 5.497 1.00 0.00 C ATOM 365 CE1 HIS A 24 8.812 -2.806 7.362 1.00 0.00 C ATOM 366 NE2 HIS A 24 7.799 -3.537 6.812 1.00 0.00 N ATOM 0 H HIS A 24 11.998 -1.919 2.951 1.00 0.00 H new ATOM 0 HA HIS A 24 11.028 -4.232 4.395 1.00 0.00 H new ATOM 0 HB2 HIS A 24 10.168 -1.613 3.853 1.00 0.00 H new ATOM 0 HB3 HIS A 24 9.009 -2.669 3.070 1.00 0.00 H new ATOM 0 HD2 HIS A 24 7.331 -4.094 4.793 1.00 0.00 H new ATOM 0 HE1 HIS A 24 8.941 -2.590 8.412 1.00 0.00 H new ATOM 0 HE2 HIS A 24 7.034 -3.973 7.327 1.00 0.00 H new ATOM 374 N LYS A 25 10.345 -3.917 1.186 1.00 0.00 N ATOM 375 CA LYS A 25 10.003 -4.667 -0.011 1.00 0.00 C ATOM 376 C LYS A 25 11.201 -5.520 -0.431 1.00 0.00 C ATOM 377 O LYS A 25 11.091 -6.350 -1.332 1.00 0.00 O ATOM 378 CB LYS A 25 9.503 -3.726 -1.109 1.00 0.00 C ATOM 379 CG LYS A 25 10.565 -2.684 -1.465 1.00 0.00 C ATOM 380 CD LYS A 25 11.798 -3.347 -2.084 1.00 0.00 C ATOM 381 CE LYS A 25 12.457 -2.426 -3.111 1.00 0.00 C ATOM 382 NZ LYS A 25 12.447 -1.025 -2.634 1.00 0.00 N ATOM 0 H LYS A 25 10.420 -2.909 1.050 1.00 0.00 H new ATOM 0 HA LYS A 25 9.178 -5.351 0.190 1.00 0.00 H new ATOM 0 HB2 LYS A 25 9.243 -4.303 -1.996 1.00 0.00 H new ATOM 0 HB3 LYS A 25 8.594 -3.225 -0.777 1.00 0.00 H new ATOM 0 HG2 LYS A 25 10.148 -1.959 -2.164 1.00 0.00 H new ATOM 0 HG3 LYS A 25 10.854 -2.134 -0.570 1.00 0.00 H new ATOM 0 HD2 LYS A 25 12.514 -3.595 -1.300 1.00 0.00 H new ATOM 0 HD3 LYS A 25 11.511 -4.284 -2.562 1.00 0.00 H new ATOM 0 HE2 LYS A 25 13.483 -2.748 -3.291 1.00 0.00 H new ATOM 0 HE3 LYS A 25 11.929 -2.496 -4.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 11.657 -0.513 -3.077 1.00 0.00 H new ATOM 394 N ASN A 26 12.319 -5.287 0.242 1.00 0.00 N ATOM 395 CA ASN A 26 13.536 -6.025 -0.051 1.00 0.00 C ATOM 396 C ASN A 26 13.528 -7.343 0.727 1.00 0.00 C ATOM 397 O ASN A 26 14.251 -8.276 0.381 1.00 0.00 O ATOM 398 CB ASN A 26 14.775 -5.232 0.372 1.00 0.00 C ATOM 399 CG ASN A 26 15.493 -4.646 -0.845 1.00 0.00 C ATOM 400 OD1 ASN A 26 15.023 -3.465 -1.232 1.00 0.00 O flip ATOM 401 ND2 ASN A 26 16.412 -5.228 -1.395 1.00 0.00 N flip ATOM 0 H ASN A 26 12.407 -4.598 0.989 1.00 0.00 H new ATOM 0 HA ASN A 26 13.572 -6.205 -1.126 1.00 0.00 H new ATOM 0 HB2 ASN A 26 14.483 -4.428 1.048 1.00 0.00 H new ATOM 0 HB3 ASN A 26 15.456 -5.881 0.923 1.00 0.00 H new ATOM 0 HD21 ASN A 26 16.724 -6.134 -1.045 1.00 0.00 H new ATOM 0 HD22 ASN A 26 16.869 -4.809 -2.205 1.00 0.00 H new ATOM 407 N ARG A 27 12.704 -7.375 1.763 1.00 0.00 N ATOM 408 CA ARG A 27 12.593 -8.563 2.594 1.00 0.00 C ATOM 409 C ARG A 27 11.743 -9.624 1.891 1.00 0.00 C ATOM 410 O ARG A 27 11.911 -10.819 2.131 1.00 0.00 O ATOM 411 CB ARG A 27 11.965 -8.232 3.949 1.00 0.00 C ATOM 412 CG ARG A 27 12.659 -7.031 4.595 1.00 0.00 C ATOM 413 CD ARG A 27 12.918 -7.280 6.082 1.00 0.00 C ATOM 414 NE ARG A 27 11.696 -6.991 6.864 1.00 0.00 N ATOM 415 CZ ARG A 27 11.538 -7.308 8.156 1.00 0.00 C ATOM 416 NH1 ARG A 27 12.522 -7.928 8.819 1.00 0.00 N ATOM 417 NH2 ARG A 27 10.394 -7.005 8.785 1.00 0.00 N ATOM 0 H ARG A 27 12.107 -6.598 2.047 1.00 0.00 H new ATOM 0 HA ARG A 27 13.599 -8.948 2.758 1.00 0.00 H new ATOM 0 HB2 ARG A 27 10.904 -8.018 3.820 1.00 0.00 H new ATOM 0 HB3 ARG A 27 12.037 -9.097 4.609 1.00 0.00 H new ATOM 0 HG2 ARG A 27 13.603 -6.835 4.086 1.00 0.00 H new ATOM 0 HG3 ARG A 27 12.041 -6.141 4.474 1.00 0.00 H new ATOM 0 HD2 ARG A 27 13.223 -8.315 6.238 1.00 0.00 H new ATOM 0 HD3 ARG A 27 13.738 -6.650 6.427 1.00 0.00 H new ATOM 0 HE ARG A 27 10.925 -6.521 6.390 1.00 0.00 H new ATOM 0 HH11 ARG A 27 13.393 -8.159 8.340 1.00 0.00 H new ATOM 0 HH12 ARG A 27 12.401 -8.169 9.803 1.00 0.00 H new ATOM 0 HH21 ARG A 27 9.644 -6.533 8.280 1.00 0.00 H new ATOM 0 HH22 ARG A 27 10.273 -7.246 9.769 1.00 0.00 H new ATOM 428 N LYS A 28 10.847 -9.149 1.038 1.00 0.00 N ATOM 429 CA LYS A 28 9.970 -10.041 0.300 1.00 0.00 C ATOM 430 C LYS A 28 10.607 -10.374 -1.052 1.00 0.00 C ATOM 431 O LYS A 28 10.289 -11.396 -1.656 1.00 0.00 O ATOM 432 CB LYS A 28 8.567 -9.440 0.186 1.00 0.00 C ATOM 433 CG LYS A 28 8.575 -8.190 -0.695 1.00 0.00 C ATOM 434 CD LYS A 28 7.777 -8.420 -1.980 1.00 0.00 C ATOM 435 CE LYS A 28 6.386 -7.791 -1.881 1.00 0.00 C ATOM 436 NZ LYS A 28 5.515 -8.595 -0.997 1.00 0.00 N ATOM 0 H LYS A 28 10.710 -8.157 0.842 1.00 0.00 H new ATOM 0 HA LYS A 28 9.847 -10.982 0.836 1.00 0.00 H new ATOM 0 HB2 LYS A 28 7.884 -10.179 -0.232 1.00 0.00 H new ATOM 0 HB3 LYS A 28 8.194 -9.187 1.179 1.00 0.00 H new ATOM 0 HG2 LYS A 28 8.151 -7.350 -0.145 1.00 0.00 H new ATOM 0 HG3 LYS A 28 9.602 -7.922 -0.943 1.00 0.00 H new ATOM 0 HD2 LYS A 28 8.314 -7.993 -2.827 1.00 0.00 H new ATOM 0 HD3 LYS A 28 7.684 -9.490 -2.168 1.00 0.00 H new ATOM 0 HE2 LYS A 28 6.467 -6.775 -1.495 1.00 0.00 H new ATOM 0 HE3 LYS A 28 5.941 -7.721 -2.873 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 4.575 -8.154 -0.941 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 5.424 -9.557 -1.381 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 5.933 -8.641 -0.046 1.00 0.00 H new ATOM 446 N LEU A 29 11.495 -9.491 -1.483 1.00 0.00 N ATOM 447 CA LEU A 29 12.180 -9.677 -2.751 1.00 0.00 C ATOM 448 C LEU A 29 13.368 -10.620 -2.550 1.00 0.00 C ATOM 449 O LEU A 29 13.826 -11.257 -3.496 1.00 0.00 O ATOM 450 CB LEU A 29 12.564 -8.326 -3.357 1.00 0.00 C ATOM 451 CG LEU A 29 13.990 -7.847 -3.079 1.00 0.00 C ATOM 452 CD1 LEU A 29 15.014 -8.729 -3.795 1.00 0.00 C ATOM 453 CD2 LEU A 29 14.152 -6.369 -3.442 1.00 0.00 C ATOM 0 H LEU A 29 11.756 -8.645 -0.977 1.00 0.00 H new ATOM 0 HA LEU A 29 11.516 -10.148 -3.476 1.00 0.00 H new ATOM 0 HB2 LEU A 29 12.425 -8.382 -4.437 1.00 0.00 H new ATOM 0 HB3 LEU A 29 11.870 -7.573 -2.985 1.00 0.00 H new ATOM 0 HG LEU A 29 14.179 -7.938 -2.009 1.00 0.00 H new ATOM 0 HD11 LEU A 29 16.019 -8.367 -3.581 1.00 0.00 H new ATOM 0 HD12 LEU A 29 14.916 -9.757 -3.446 1.00 0.00 H new ATOM 0 HD13 LEU A 29 14.837 -8.693 -4.870 1.00 0.00 H new ATOM 0 HD21 LEU A 29 15.175 -6.053 -3.235 1.00 0.00 H new ATOM 0 HD22 LEU A 29 13.936 -6.229 -4.501 1.00 0.00 H new ATOM 0 HD23 LEU A 29 13.460 -5.771 -2.849 1.00 0.00 H new HETATM 464 N NLE A 30 13.831 -10.681 -1.311 1.00 0.00 N HETATM 465 CA NLE A 30 14.957 -11.535 -0.974 1.00 0.00 C HETATM 466 C NLE A 30 14.494 -12.967 -0.699 1.00 0.00 C HETATM 467 O NLE A 30 15.292 -13.902 -0.762 1.00 0.00 O HETATM 468 CB NLE A 30 15.679 -10.977 0.267 1.00 0.00 C HETATM 469 CG NLE A 30 14.846 -11.288 1.523 1.00 0.00 C HETATM 470 CD NLE A 30 15.400 -12.552 2.203 1.00 0.00 C HETATM 471 CE NLE A 30 16.786 -12.248 2.799 1.00 0.00 C HETATM 0 HG3 NLE A 30 14.880 -10.445 2.214 1.00 0.00 H new HETATM 0 HG2 NLE A 30 13.801 -11.436 1.252 1.00 0.00 H new HETATM 0 HE3 NLE A 30 17.464 -11.937 2.004 1.00 0.00 H new HETATM 0 HE2 NLE A 30 16.698 -11.449 3.535 1.00 0.00 H new HETATM 0 HE1 NLE A 30 17.179 -13.143 3.281 1.00 0.00 H new HETATM 0 HD3 NLE A 30 14.720 -12.884 2.987 1.00 0.00 H new HETATM 0 HD2 NLE A 30 15.473 -13.364 1.480 1.00 0.00 H new HETATM 0 HB3 NLE A 30 16.671 -11.421 0.355 1.00 0.00 H new HETATM 0 HB2 NLE A 30 15.819 -9.901 0.167 1.00 0.00 H new HETATM 0 HA NLE A 30 15.642 -11.551 -1.822 1.00 0.00 H new ATOM 483 N GLU A 31 13.210 -13.095 -0.402 1.00 0.00 N ATOM 484 CA GLU A 31 12.633 -14.398 -0.120 1.00 0.00 C ATOM 485 C GLU A 31 12.027 -14.997 -1.391 1.00 0.00 C ATOM 486 O GLU A 31 12.017 -16.215 -1.563 1.00 0.00 O ATOM 487 CB GLU A 31 11.589 -14.304 0.994 1.00 0.00 C ATOM 488 CG GLU A 31 10.282 -13.700 0.473 1.00 0.00 C ATOM 489 CD GLU A 31 9.218 -13.664 1.572 1.00 0.00 C ATOM 490 OE1 GLU A 31 8.953 -14.745 2.140 1.00 0.00 O ATOM 491 OE2 GLU A 31 8.693 -12.556 1.817 1.00 0.00 O ATOM 0 H GLU A 31 12.552 -12.317 -0.350 1.00 0.00 H new ATOM 0 HA GLU A 31 13.428 -15.059 0.226 1.00 0.00 H new ATOM 0 HB2 GLU A 31 11.398 -15.296 1.402 1.00 0.00 H new ATOM 0 HB3 GLU A 31 11.976 -13.693 1.809 1.00 0.00 H new ATOM 0 HG2 GLU A 31 10.465 -12.690 0.106 1.00 0.00 H new ATOM 0 HG3 GLU A 31 9.918 -14.285 -0.371 1.00 0.00 H new HETATM 496 N 2ML A 32 11.536 -14.114 -2.248 1.00 0.00 N HETATM 497 CA 2ML A 32 10.930 -14.542 -3.497 1.00 0.00 C HETATM 498 CB1 2ML A 32 10.399 -13.336 -4.275 1.00 0.00 C HETATM 499 CB2 2ML A 32 9.720 -15.426 -3.145 1.00 0.00 C HETATM 500 CG 2ML A 32 9.021 -12.821 -3.855 1.00 0.00 C HETATM 501 CD1 2ML A 32 8.874 -11.330 -4.167 1.00 0.00 C HETATM 502 CD2 2ML A 32 7.906 -13.653 -4.493 1.00 0.00 C HETATM 503 C 2ML A 32 11.935 -15.386 -4.283 1.00 0.00 C HETATM 504 O 2ML A 32 11.565 -16.391 -4.889 1.00 0.00 O HETATM 0 HD23 2ML A 32 7.984 -13.595 -5.579 1.00 0.00 H new HETATM 0 HD22 2ML A 32 8.001 -14.692 -4.178 1.00 0.00 H new HETATM 0 HD21 2ML A 32 6.937 -13.266 -4.178 1.00 0.00 H new HETATM 0 HD13 2ML A 32 9.636 -10.768 -3.627 1.00 0.00 H new HETATM 0 HD12 2ML A 32 8.995 -11.169 -5.238 1.00 0.00 H new HETATM 0 HD11 2ML A 32 7.886 -10.989 -3.859 1.00 0.00 H new HETATM 0 HB23 2ML A 32 10.055 -16.289 -2.569 1.00 0.00 H new HETATM 0 HB22 2ML A 32 9.008 -14.850 -2.554 1.00 0.00 H new HETATM 0 HB21 2ML A 32 9.239 -15.766 -4.062 1.00 0.00 H new HETATM 0 HB12 2ML A 32 11.115 -12.521 -4.176 1.00 0.00 H new HETATM 0 HB11 2ML A 32 10.360 -13.599 -5.332 1.00 0.00 H new HETATM 0 HG 2ML A 32 8.929 -12.934 -2.775 1.00 0.00 H new HETATM 0 H2 2ML A 32 11.559 -13.124 -2.005 1.00 0.00 H new ATOM 518 N ILE A 33 13.184 -14.948 -4.249 1.00 0.00 N ATOM 519 CA ILE A 33 14.244 -15.651 -4.951 1.00 0.00 C ATOM 520 C ILE A 33 14.321 -17.091 -4.438 1.00 0.00 C ATOM 521 O ILE A 33 14.258 -17.331 -3.233 1.00 0.00 O ATOM 522 CB ILE A 33 15.564 -14.886 -4.834 1.00 0.00 C ATOM 523 CG1 ILE A 33 16.110 -14.948 -3.406 1.00 0.00 C ATOM 524 CG2 ILE A 33 15.408 -13.446 -5.326 1.00 0.00 C ATOM 525 CD1 ILE A 33 16.968 -16.199 -3.201 1.00 0.00 C ATOM 0 H ILE A 33 13.486 -14.114 -3.746 1.00 0.00 H new ATOM 0 HA ILE A 33 14.025 -15.702 -6.018 1.00 0.00 H new ATOM 0 HB ILE A 33 16.297 -15.370 -5.480 1.00 0.00 H new ATOM 0 HG12 ILE A 33 16.704 -14.057 -3.201 1.00 0.00 H new ATOM 0 HG13 ILE A 33 15.283 -14.950 -2.696 1.00 0.00 H new ATOM 0 HG21 ILE A 33 16.360 -12.924 -5.232 1.00 0.00 H new ATOM 0 HG22 ILE A 33 15.098 -13.450 -6.371 1.00 0.00 H new ATOM 0 HG23 ILE A 33 14.654 -12.936 -4.726 1.00 0.00 H new ATOM 0 HD11 ILE A 33 17.344 -16.219 -2.178 1.00 0.00 H new ATOM 0 HD12 ILE A 33 16.364 -17.088 -3.383 1.00 0.00 H new ATOM 0 HD13 ILE A 33 17.808 -16.182 -3.896 1.00 0.00 H new HETATM 536 N NH2 A 34 14.457 -18.014 -5.379 1.00 0.00 N TER 539 NH2 A 34