USER MOD reduce.3.24.130724 H: found=0, std=0, add=304, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 257 hydrogens (48 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 4 DPN H2 : A 4 DPN N : A 3 SER C :(H bumps) USER MOD NoAdj-H: A 4 DPN H : A 4 DPN N : A 3 SER C :(H bumps) USER MOD NoAdj-H: A 6 2ML H : A 6 2ML N : A 5 HIS C :(H bumps) USER MOD NoAdj-H: A 10 NLE HN2 : A 10 NLE N : A 9 LYS C :(H bumps) USER MOD NoAdj-H: A 10 NLE H : A 10 NLE N : A 9 LYS C :(H bumps) USER MOD NoAdj-H: A 32 2ML H : A 32 2ML N : A 31 ASP C :(H bumps) USER MOD Single : A 1 ASP N :NH3+ -162:sc= -0.0316 (180deg=-0.433) USER MOD Single : A 3 SER OG : rot -74:sc= 1.03 USER MOD Single : A 5 HIS : no HD1:sc= -0.0181 X(o=-0.018,f=-0.0073) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc=-0.00273 X(o=-0.0027,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 GLN : amide:sc= -0.492 X(o=-0.49,f=-0.68) USER MOD Single : A 22 GLN : amide:sc= -3.38 K(o=-3.4,f=-8!) USER MOD Single : A 25 ASN : amide:sc= 0.0465 X(o=0.046,f=0) USER MOD Single : A 26 ASN : amide:sc= -0.594 K(o=-0.59,f=-0.035) USER MOD Single : A 27 LYS NZ :NH3+ -166:sc= -27.8! (180deg=-28.2!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -12.265 14.560 -6.509 1.00 0.00 N ATOM 2 CA ASP A 1 -13.311 14.415 -7.509 1.00 0.00 C ATOM 3 C ASP A 1 -14.449 13.572 -6.932 1.00 0.00 C ATOM 4 O ASP A 1 -15.617 13.810 -7.235 1.00 0.00 O ATOM 5 CB ASP A 1 -12.782 13.705 -8.757 1.00 0.00 C ATOM 6 CG ASP A 1 -12.663 14.588 -10.001 1.00 0.00 C ATOM 7 OD1 ASP A 1 -13.707 15.146 -10.403 1.00 0.00 O ATOM 8 OD2 ASP A 1 -11.530 14.685 -10.522 1.00 0.00 O ATOM 0 H1 ASP A 1 -11.649 15.358 -6.764 1.00 0.00 H new ATOM 0 H2 ASP A 1 -12.696 14.739 -5.579 1.00 0.00 H new ATOM 0 H3 ASP A 1 -11.701 13.687 -6.467 1.00 0.00 H new ATOM 0 HA ASP A 1 -13.660 15.411 -7.780 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -11.801 13.288 -8.531 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -13.440 12.867 -8.986 1.00 0.00 H new ATOM 12 N LEU A 2 -14.070 12.604 -6.110 1.00 0.00 N ATOM 13 CA LEU A 2 -15.044 11.725 -5.488 1.00 0.00 C ATOM 14 C LEU A 2 -14.330 10.789 -4.512 1.00 0.00 C ATOM 15 O LEU A 2 -14.084 9.626 -4.828 1.00 0.00 O ATOM 16 CB LEU A 2 -15.863 10.994 -6.553 1.00 0.00 C ATOM 17 CG LEU A 2 -15.085 10.034 -7.456 1.00 0.00 C ATOM 18 CD1 LEU A 2 -15.584 8.597 -7.286 1.00 0.00 C ATOM 19 CD2 LEU A 2 -15.135 10.490 -8.915 1.00 0.00 C ATOM 0 H LEU A 2 -13.100 12.410 -5.861 1.00 0.00 H new ATOM 0 HA LEU A 2 -15.763 12.303 -4.907 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -16.652 10.432 -6.054 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -16.351 11.738 -7.182 1.00 0.00 H new ATOM 0 HG LEU A 2 -14.039 10.050 -7.151 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -15.015 7.935 -7.938 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -15.452 8.286 -6.250 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -16.641 8.545 -7.549 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -14.574 9.790 -9.534 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -16.171 10.522 -9.251 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -14.695 11.483 -9.001 1.00 0.00 H new ATOM 30 N SER A 3 -14.017 11.330 -3.343 1.00 0.00 N ATOM 31 CA SER A 3 -13.336 10.558 -2.319 1.00 0.00 C ATOM 32 C SER A 3 -11.824 10.597 -2.552 1.00 0.00 C ATOM 33 O SER A 3 -11.050 10.165 -1.700 1.00 0.00 O ATOM 34 CB SER A 3 -13.833 9.111 -2.298 1.00 0.00 C ATOM 35 OG SER A 3 -13.052 8.267 -3.139 1.00 0.00 O ATOM 0 H SER A 3 -14.223 12.295 -3.083 1.00 0.00 H new ATOM 0 HA SER A 3 -13.559 11.004 -1.350 1.00 0.00 H new ATOM 0 HB2 SER A 3 -13.804 8.732 -1.276 1.00 0.00 H new ATOM 0 HB3 SER A 3 -14.874 9.080 -2.620 1.00 0.00 H new ATOM 0 HG SER A 3 -13.267 8.451 -4.077 1.00 0.00 H new HETATM 40 N DPN A 4 -11.450 11.118 -3.712 1.00 0.00 N HETATM 41 CA DPN A 4 -10.045 11.218 -4.067 1.00 0.00 C HETATM 42 C DPN A 4 -9.277 12.055 -3.042 1.00 0.00 C HETATM 43 O DPN A 4 -8.094 11.819 -2.804 1.00 0.00 O HETATM 44 CB DPN A 4 -9.481 9.795 -4.072 1.00 0.00 C HETATM 45 CG DPN A 4 -9.449 9.143 -5.455 1.00 0.00 C HETATM 46 CD1 DPN A 4 -10.551 8.502 -5.931 1.00 0.00 C HETATM 47 CD2 DPN A 4 -8.319 9.203 -6.209 1.00 0.00 C HETATM 48 CE1 DPN A 4 -10.521 7.897 -7.215 1.00 0.00 C HETATM 49 CE2 DPN A 4 -8.289 8.598 -7.493 1.00 0.00 C HETATM 50 CZ DPN A 4 -9.390 7.957 -7.969 1.00 0.00 C HETATM 0 HZ DPN A 4 -9.366 7.491 -8.954 1.00 0.00 H new HETATM 0 HE2 DPN A 4 -7.383 8.647 -8.097 1.00 0.00 H new HETATM 0 HE1 DPN A 4 -11.404 7.384 -7.597 1.00 0.00 H new HETATM 0 HD2 DPN A 4 -7.436 9.716 -5.828 1.00 0.00 H new HETATM 0 HD1 DPN A 4 -11.457 8.453 -5.326 1.00 0.00 H new HETATM 0 HB3 DPN A 4 -8.469 9.815 -3.668 1.00 0.00 H new HETATM 0 HB2 DPN A 4 -10.079 9.176 -3.404 1.00 0.00 H new HETATM 0 HA DPN A 4 -9.942 11.700 -5.039 1.00 0.00 H new ATOM 60 N HIS A 5 -9.983 13.015 -2.463 1.00 0.00 N ATOM 61 CA HIS A 5 -9.383 13.888 -1.467 1.00 0.00 C ATOM 62 C HIS A 5 -9.261 13.142 -0.137 1.00 0.00 C ATOM 63 O HIS A 5 -8.284 13.318 0.589 1.00 0.00 O ATOM 64 CB HIS A 5 -10.171 15.194 -1.345 1.00 0.00 C ATOM 65 CG HIS A 5 -9.418 16.301 -0.646 1.00 0.00 C ATOM 66 ND1 HIS A 5 -9.048 17.473 -1.283 1.00 0.00 N ATOM 67 CD2 HIS A 5 -8.972 16.403 0.639 1.00 0.00 C ATOM 68 CE1 HIS A 5 -8.408 18.239 -0.411 1.00 0.00 C ATOM 69 NE2 HIS A 5 -8.362 17.573 0.779 1.00 0.00 N ATOM 0 H HIS A 5 -10.964 13.208 -2.664 1.00 0.00 H new ATOM 0 HA HIS A 5 -8.377 14.166 -1.780 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -10.451 15.532 -2.343 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -11.096 14.999 -0.803 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -9.095 15.658 1.411 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -7.996 19.218 -0.608 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -7.930 17.918 1.636 1.00 0.00 H new HETATM 77 N 2ML A 6 -10.267 12.326 0.142 1.00 0.00 N HETATM 78 CA 2ML A 6 -10.284 11.553 1.372 1.00 0.00 C HETATM 79 CB1 2ML A 6 -11.708 11.103 1.703 1.00 0.00 C HETATM 80 CB2 2ML A 6 -9.825 12.484 2.509 1.00 0.00 C HETATM 81 CG 2ML A 6 -12.075 9.677 1.284 1.00 0.00 C HETATM 82 CD1 2ML A 6 -11.488 8.651 2.255 1.00 0.00 C HETATM 83 CD2 2ML A 6 -13.590 9.523 1.135 1.00 0.00 C HETATM 84 C 2ML A 6 -9.285 10.399 1.259 1.00 0.00 C HETATM 85 O 2ML A 6 -9.089 9.649 2.213 1.00 0.00 O HETATM 0 HD23 2ML A 6 -14.073 9.743 2.087 1.00 0.00 H new HETATM 0 HD22 2ML A 6 -13.953 10.215 0.375 1.00 0.00 H new HETATM 0 HD21 2ML A 6 -13.824 8.501 0.837 1.00 0.00 H new HETATM 0 HD13 2ML A 6 -10.402 8.742 2.268 1.00 0.00 H new HETATM 0 HD12 2ML A 6 -11.879 8.832 3.256 1.00 0.00 H new HETATM 0 HD11 2ML A 6 -11.764 7.647 1.934 1.00 0.00 H new HETATM 0 HB23 2ML A 6 -8.818 12.845 2.300 1.00 0.00 H new HETATM 0 HB22 2ML A 6 -10.506 13.332 2.582 1.00 0.00 H new HETATM 0 HB21 2ML A 6 -9.825 11.936 3.451 1.00 0.00 H new HETATM 0 HB12 2ML A 6 -11.856 11.194 2.779 1.00 0.00 H new HETATM 0 HB11 2ML A 6 -12.406 11.792 1.226 1.00 0.00 H new HETATM 0 HG 2ML A 6 -11.633 9.484 0.306 1.00 0.00 H new HETATM 0 H2 2ML A 6 -11.135 12.496 -0.366 1.00 0.00 H new ATOM 99 N LEU A 7 -8.681 10.294 0.084 1.00 0.00 N ATOM 100 CA LEU A 7 -7.708 9.244 -0.165 1.00 0.00 C ATOM 101 C LEU A 7 -6.411 9.870 -0.682 1.00 0.00 C ATOM 102 O LEU A 7 -5.496 9.158 -1.096 1.00 0.00 O ATOM 103 CB LEU A 7 -8.293 8.182 -1.099 1.00 0.00 C ATOM 104 CG LEU A 7 -9.515 7.426 -0.573 1.00 0.00 C ATOM 105 CD1 LEU A 7 -10.204 6.649 -1.696 1.00 0.00 C ATOM 106 CD2 LEU A 7 -9.138 6.523 0.603 1.00 0.00 C ATOM 0 H LEU A 7 -8.847 10.918 -0.705 1.00 0.00 H new ATOM 0 HA LEU A 7 -7.465 8.722 0.761 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -8.565 8.663 -2.039 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -7.512 7.457 -1.326 1.00 0.00 H new ATOM 0 HG LEU A 7 -10.233 8.156 -0.199 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -11.069 6.121 -1.295 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -10.529 7.342 -2.472 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -9.505 5.929 -2.123 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -10.025 5.998 0.957 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -8.391 5.798 0.280 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -8.729 7.130 1.411 1.00 0.00 H new ATOM 117 N ARG A 8 -6.371 11.193 -0.640 1.00 0.00 N ATOM 118 CA ARG A 8 -5.202 11.922 -1.098 1.00 0.00 C ATOM 119 C ARG A 8 -4.295 12.268 0.084 1.00 0.00 C ATOM 120 O ARG A 8 -3.091 12.453 -0.085 1.00 0.00 O ATOM 121 CB ARG A 8 -5.603 13.211 -1.819 1.00 0.00 C ATOM 122 CG ARG A 8 -5.815 12.960 -3.313 1.00 0.00 C ATOM 123 CD ARG A 8 -4.691 13.588 -4.140 1.00 0.00 C ATOM 124 NE ARG A 8 -4.888 15.051 -4.234 1.00 0.00 N ATOM 125 CZ ARG A 8 -4.004 15.895 -4.785 1.00 0.00 C ATOM 126 NH1 ARG A 8 -2.857 15.425 -5.293 1.00 0.00 N ATOM 127 NH2 ARG A 8 -4.268 17.208 -4.826 1.00 0.00 N ATOM 0 H ARG A 8 -7.131 11.780 -0.295 1.00 0.00 H new ATOM 0 HA ARG A 8 -4.665 11.281 -1.797 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.518 13.608 -1.380 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -4.829 13.966 -1.680 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -5.855 11.887 -3.503 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -6.774 13.375 -3.622 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -3.726 13.372 -3.681 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -4.675 13.150 -5.138 1.00 0.00 H new ATOM 0 HE ARG A 8 -5.751 15.442 -3.856 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -2.657 14.425 -5.260 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -2.184 16.067 -5.712 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -5.141 17.565 -4.438 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -3.596 17.851 -5.245 1.00 0.00 H new ATOM 138 N LYS A 9 -4.908 12.345 1.256 1.00 0.00 N ATOM 139 CA LYS A 9 -4.171 12.666 2.467 1.00 0.00 C ATOM 140 C LYS A 9 -3.443 11.415 2.961 1.00 0.00 C ATOM 141 O LYS A 9 -2.330 11.504 3.477 1.00 0.00 O ATOM 142 CB LYS A 9 -5.101 13.289 3.511 1.00 0.00 C ATOM 143 CG LYS A 9 -4.686 12.884 4.926 1.00 0.00 C ATOM 144 CD LYS A 9 -5.411 11.611 5.367 1.00 0.00 C ATOM 145 CE LYS A 9 -4.732 10.989 6.589 1.00 0.00 C ATOM 146 NZ LYS A 9 -5.474 11.330 7.823 1.00 0.00 N ATOM 0 H LYS A 9 -5.907 12.191 1.393 1.00 0.00 H new ATOM 0 HA LYS A 9 -3.410 13.419 2.262 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -5.081 14.375 3.419 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.127 12.972 3.324 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -3.608 12.724 4.961 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.910 13.694 5.620 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -6.450 11.843 5.602 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -5.422 10.892 4.548 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -4.684 9.906 6.474 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -3.705 11.348 6.664 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -5.000 10.900 8.643 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -5.498 12.363 7.939 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -6.446 10.967 7.755 1.00 0.00 H new HETATM 156 N NLE A 10 -4.099 10.278 2.786 1.00 0.00 N HETATM 157 CA NLE A 10 -3.527 9.011 3.209 1.00 0.00 C HETATM 158 C NLE A 10 -2.156 8.789 2.570 1.00 0.00 C HETATM 159 O NLE A 10 -1.178 8.521 3.267 1.00 0.00 O HETATM 160 CB NLE A 10 -4.472 7.860 2.820 1.00 0.00 C HETATM 161 CG NLE A 10 -4.361 6.734 3.863 1.00 0.00 C HETATM 162 CD NLE A 10 -4.846 7.252 5.228 1.00 0.00 C HETATM 163 CE NLE A 10 -5.350 6.070 6.073 1.00 0.00 C HETATM 0 HG3 NLE A 10 -4.959 5.877 3.554 1.00 0.00 H new HETATM 0 HG2 NLE A 10 -3.329 6.393 3.937 1.00 0.00 H new HETATM 0 HE3 NLE A 10 -6.175 5.579 5.556 1.00 0.00 H new HETATM 0 HE2 NLE A 10 -4.539 5.357 6.222 1.00 0.00 H new HETATM 0 HE1 NLE A 10 -5.694 6.435 7.041 1.00 0.00 H new HETATM 0 HD3 NLE A 10 -4.034 7.763 5.745 1.00 0.00 H new HETATM 0 HD2 NLE A 10 -5.644 7.981 5.090 1.00 0.00 H new HETATM 0 HB3 NLE A 10 -5.499 8.221 2.766 1.00 0.00 H new HETATM 0 HB2 NLE A 10 -4.214 7.481 1.831 1.00 0.00 H new HETATM 0 HA NLE A 10 -3.402 9.035 4.292 1.00 0.00 H new ATOM 175 N ILE A 11 -2.126 8.909 1.251 1.00 0.00 N ATOM 176 CA ILE A 11 -0.890 8.724 0.510 1.00 0.00 C ATOM 177 C ILE A 11 0.103 9.822 0.902 1.00 0.00 C ATOM 178 O ILE A 11 0.547 9.882 2.046 1.00 0.00 O ATOM 179 CB ILE A 11 -1.169 8.656 -0.993 1.00 0.00 C ATOM 180 CG1 ILE A 11 -2.227 7.595 -1.305 1.00 0.00 C ATOM 181 CG2 ILE A 11 0.122 8.428 -1.781 1.00 0.00 C ATOM 182 CD1 ILE A 11 -2.988 7.939 -2.586 1.00 0.00 C ATOM 0 H ILE A 11 -2.938 9.132 0.676 1.00 0.00 H new ATOM 0 HA ILE A 11 -0.431 7.770 0.768 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.573 9.617 -1.310 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -1.750 6.621 -1.412 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -2.926 7.518 -0.472 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -0.105 8.384 -2.846 1.00 0.00 H new ATOM 0 HG22 ILE A 11 0.814 9.249 -1.591 1.00 0.00 H new ATOM 0 HG23 ILE A 11 0.578 7.489 -1.468 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -3.733 7.169 -2.784 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -3.484 8.902 -2.467 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -2.290 7.991 -3.421 1.00 0.00 H new ATOM 193 N GLU A 12 0.420 10.663 -0.072 1.00 0.00 N ATOM 194 CA GLU A 12 1.350 11.755 0.156 1.00 0.00 C ATOM 195 C GLU A 12 2.358 11.375 1.243 1.00 0.00 C ATOM 196 O GLU A 12 3.374 10.743 0.960 1.00 0.00 O ATOM 197 CB GLU A 12 0.608 13.041 0.521 1.00 0.00 C ATOM 198 CG GLU A 12 -0.064 13.655 -0.708 1.00 0.00 C ATOM 199 CD GLU A 12 0.010 15.183 -0.668 1.00 0.00 C ATOM 200 OE1 GLU A 12 1.056 15.713 -1.102 1.00 0.00 O ATOM 201 OE2 GLU A 12 -0.982 15.787 -0.205 1.00 0.00 O ATOM 0 H GLU A 12 0.049 10.610 -1.021 1.00 0.00 H new ATOM 0 HA GLU A 12 1.896 11.941 -0.769 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -0.143 12.828 1.282 1.00 0.00 H new ATOM 0 HB3 GLU A 12 1.306 13.757 0.954 1.00 0.00 H new ATOM 0 HG2 GLU A 12 0.420 13.288 -1.613 1.00 0.00 H new ATOM 0 HG3 GLU A 12 -1.106 13.339 -0.753 1.00 0.00 H new ATOM 206 N ILE A 13 2.041 11.778 2.465 1.00 0.00 N ATOM 207 CA ILE A 13 2.905 11.488 3.596 1.00 0.00 C ATOM 208 C ILE A 13 3.490 10.082 3.439 1.00 0.00 C ATOM 209 O ILE A 13 4.702 9.923 3.303 1.00 0.00 O ATOM 210 CB ILE A 13 2.154 11.697 4.912 1.00 0.00 C ATOM 211 CG1 ILE A 13 1.963 13.187 5.203 1.00 0.00 C ATOM 212 CG2 ILE A 13 2.854 10.973 6.065 1.00 0.00 C ATOM 213 CD1 ILE A 13 3.312 13.897 5.337 1.00 0.00 C ATOM 0 H ILE A 13 1.198 12.303 2.696 1.00 0.00 H new ATOM 0 HA ILE A 13 3.745 12.183 3.621 1.00 0.00 H new ATOM 0 HB ILE A 13 1.161 11.258 4.812 1.00 0.00 H new ATOM 0 HG12 ILE A 13 1.384 13.646 4.402 1.00 0.00 H new ATOM 0 HG13 ILE A 13 1.390 13.311 6.122 1.00 0.00 H new ATOM 0 HG21 ILE A 13 2.299 11.138 6.989 1.00 0.00 H new ATOM 0 HG22 ILE A 13 2.895 9.905 5.852 1.00 0.00 H new ATOM 0 HG23 ILE A 13 3.867 11.360 6.176 1.00 0.00 H new ATOM 0 HD11 ILE A 13 3.148 14.955 5.544 1.00 0.00 H new ATOM 0 HD12 ILE A 13 3.878 13.451 6.155 1.00 0.00 H new ATOM 0 HD13 ILE A 13 3.872 13.792 4.408 1.00 0.00 H new ATOM 224 N GLU A 14 2.601 9.100 3.462 1.00 0.00 N ATOM 225 CA GLU A 14 3.014 7.714 3.324 1.00 0.00 C ATOM 226 C GLU A 14 4.042 7.577 2.199 1.00 0.00 C ATOM 227 O GLU A 14 5.095 6.967 2.387 1.00 0.00 O ATOM 228 CB GLU A 14 1.808 6.805 3.079 1.00 0.00 C ATOM 229 CG GLU A 14 1.345 6.146 4.380 1.00 0.00 C ATOM 230 CD GLU A 14 1.475 4.624 4.300 1.00 0.00 C ATOM 231 OE1 GLU A 14 0.550 4.004 3.732 1.00 0.00 O ATOM 232 OE2 GLU A 14 2.497 4.113 4.808 1.00 0.00 O ATOM 0 H GLU A 14 1.596 9.237 3.574 1.00 0.00 H new ATOM 0 HA GLU A 14 3.481 7.399 4.257 1.00 0.00 H new ATOM 0 HB2 GLU A 14 0.991 7.386 2.651 1.00 0.00 H new ATOM 0 HB3 GLU A 14 2.069 6.037 2.351 1.00 0.00 H new ATOM 0 HG2 GLU A 14 1.938 6.522 5.213 1.00 0.00 H new ATOM 0 HG3 GLU A 14 0.308 6.416 4.580 1.00 0.00 H new ATOM 237 N LYS A 15 3.702 8.152 1.056 1.00 0.00 N ATOM 238 CA LYS A 15 4.582 8.101 -0.099 1.00 0.00 C ATOM 239 C LYS A 15 5.891 8.821 0.231 1.00 0.00 C ATOM 240 O LYS A 15 6.967 8.229 0.149 1.00 0.00 O ATOM 241 CB LYS A 15 3.873 8.653 -1.338 1.00 0.00 C ATOM 242 CG LYS A 15 3.610 7.543 -2.358 1.00 0.00 C ATOM 243 CD LYS A 15 2.798 6.407 -1.734 1.00 0.00 C ATOM 244 CE LYS A 15 2.146 5.542 -2.815 1.00 0.00 C ATOM 245 NZ LYS A 15 2.004 4.145 -2.346 1.00 0.00 N ATOM 0 H LYS A 15 2.828 8.656 0.904 1.00 0.00 H new ATOM 0 HA LYS A 15 4.836 7.069 -0.339 1.00 0.00 H new ATOM 0 HB2 LYS A 15 2.930 9.115 -1.046 1.00 0.00 H new ATOM 0 HB3 LYS A 15 4.483 9.433 -1.793 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.073 7.951 -3.214 1.00 0.00 H new ATOM 0 HG3 LYS A 15 4.558 7.155 -2.731 1.00 0.00 H new ATOM 0 HD2 LYS A 15 3.447 5.790 -1.112 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.029 6.820 -1.081 1.00 0.00 H new ATOM 0 HE2 LYS A 15 1.167 5.947 -3.072 1.00 0.00 H new ATOM 0 HE3 LYS A 15 2.749 5.568 -3.722 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 1.560 3.572 -3.092 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 2.943 3.756 -2.123 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 1.409 4.124 -1.493 1.00 0.00 H new ATOM 255 N GLN A 16 5.758 10.087 0.597 1.00 0.00 N ATOM 256 CA GLN A 16 6.917 10.893 0.941 1.00 0.00 C ATOM 257 C GLN A 16 7.890 10.085 1.802 1.00 0.00 C ATOM 258 O GLN A 16 9.048 9.903 1.431 1.00 0.00 O ATOM 259 CB GLN A 16 6.498 12.183 1.650 1.00 0.00 C ATOM 260 CG GLN A 16 7.307 13.377 1.140 1.00 0.00 C ATOM 261 CD GLN A 16 6.433 14.629 1.042 1.00 0.00 C ATOM 262 OE1 GLN A 16 6.549 15.561 1.820 1.00 0.00 O ATOM 263 NE2 GLN A 16 5.554 14.598 0.044 1.00 0.00 N ATOM 0 H GLN A 16 4.865 10.575 0.663 1.00 0.00 H new ATOM 0 HA GLN A 16 7.426 11.173 0.019 1.00 0.00 H new ATOM 0 HB2 GLN A 16 5.435 12.363 1.487 1.00 0.00 H new ATOM 0 HB3 GLN A 16 6.642 12.074 2.725 1.00 0.00 H new ATOM 0 HG2 GLN A 16 8.145 13.566 1.810 1.00 0.00 H new ATOM 0 HG3 GLN A 16 7.727 13.145 0.161 1.00 0.00 H new ATOM 0 HE21 GLN A 16 5.509 13.786 -0.571 1.00 0.00 H new ATOM 0 HE22 GLN A 16 4.925 15.387 -0.106 1.00 0.00 H new ATOM 270 N GLU A 17 7.383 9.623 2.935 1.00 0.00 N ATOM 271 CA GLU A 17 8.192 8.838 3.852 1.00 0.00 C ATOM 272 C GLU A 17 8.582 7.505 3.209 1.00 0.00 C ATOM 273 O GLU A 17 9.760 7.154 3.165 1.00 0.00 O ATOM 274 CB GLU A 17 7.460 8.615 5.176 1.00 0.00 C ATOM 275 CG GLU A 17 8.290 9.126 6.355 1.00 0.00 C ATOM 276 CD GLU A 17 9.210 8.027 6.895 1.00 0.00 C ATOM 277 OE1 GLU A 17 9.918 7.420 6.062 1.00 0.00 O ATOM 278 OE2 GLU A 17 9.185 7.821 8.127 1.00 0.00 O ATOM 0 H GLU A 17 6.422 9.777 3.239 1.00 0.00 H new ATOM 0 HA GLU A 17 9.104 9.395 4.069 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.498 9.128 5.155 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.252 7.553 5.306 1.00 0.00 H new ATOM 0 HG2 GLU A 17 8.886 9.983 6.041 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.627 9.473 7.148 1.00 0.00 H new ATOM 283 N LYS A 18 7.570 6.799 2.727 1.00 0.00 N ATOM 284 CA LYS A 18 7.791 5.513 2.088 1.00 0.00 C ATOM 285 C LYS A 18 8.431 5.734 0.715 1.00 0.00 C ATOM 286 O LYS A 18 9.118 6.730 0.500 1.00 0.00 O ATOM 287 CB LYS A 18 6.491 4.709 2.039 1.00 0.00 C ATOM 288 CG LYS A 18 6.775 3.205 2.055 1.00 0.00 C ATOM 289 CD LYS A 18 5.970 2.506 3.152 1.00 0.00 C ATOM 290 CE LYS A 18 5.261 1.265 2.605 1.00 0.00 C ATOM 291 NZ LYS A 18 3.972 1.055 3.301 1.00 0.00 N ATOM 0 H LYS A 18 6.594 7.093 2.766 1.00 0.00 H new ATOM 0 HA LYS A 18 8.488 4.912 2.672 1.00 0.00 H new ATOM 0 HB2 LYS A 18 5.864 4.973 2.890 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.933 4.968 1.139 1.00 0.00 H new ATOM 0 HG2 LYS A 18 6.525 2.774 1.085 1.00 0.00 H new ATOM 0 HG3 LYS A 18 7.840 3.034 2.215 1.00 0.00 H new ATOM 0 HD2 LYS A 18 6.633 2.220 3.969 1.00 0.00 H new ATOM 0 HD3 LYS A 18 5.235 3.197 3.565 1.00 0.00 H new ATOM 0 HE2 LYS A 18 5.089 1.380 1.535 1.00 0.00 H new ATOM 0 HE3 LYS A 18 5.897 0.389 2.733 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 3.504 0.209 2.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 4.144 0.924 4.318 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 3.361 1.884 3.157 1.00 0.00 H new ATOM 301 N GLU A 19 8.181 4.786 -0.176 1.00 0.00 N ATOM 302 CA GLU A 19 8.724 4.864 -1.522 1.00 0.00 C ATOM 303 C GLU A 19 10.252 4.796 -1.483 1.00 0.00 C ATOM 304 O GLU A 19 10.839 3.764 -1.805 1.00 0.00 O ATOM 305 CB GLU A 19 8.251 6.134 -2.232 1.00 0.00 C ATOM 306 CG GLU A 19 6.852 5.943 -2.822 1.00 0.00 C ATOM 307 CD GLU A 19 6.602 6.926 -3.968 1.00 0.00 C ATOM 308 OE1 GLU A 19 7.030 8.091 -3.820 1.00 0.00 O ATOM 309 OE2 GLU A 19 5.987 6.490 -4.965 1.00 0.00 O ATOM 0 H GLU A 19 7.610 3.961 0.007 1.00 0.00 H new ATOM 0 HA GLU A 19 8.355 4.010 -2.091 1.00 0.00 H new ATOM 0 HB2 GLU A 19 8.242 6.967 -1.529 1.00 0.00 H new ATOM 0 HB3 GLU A 19 8.952 6.394 -3.025 1.00 0.00 H new ATOM 0 HG2 GLU A 19 6.743 4.921 -3.184 1.00 0.00 H new ATOM 0 HG3 GLU A 19 6.102 6.087 -2.044 1.00 0.00 H new ATOM 314 N LYS A 20 10.853 5.908 -1.085 1.00 0.00 N ATOM 315 CA LYS A 20 12.301 5.987 -0.999 1.00 0.00 C ATOM 316 C LYS A 20 12.846 4.675 -0.432 1.00 0.00 C ATOM 317 O LYS A 20 13.569 3.951 -1.116 1.00 0.00 O ATOM 318 CB LYS A 20 12.724 7.223 -0.203 1.00 0.00 C ATOM 319 CG LYS A 20 12.141 8.497 -0.819 1.00 0.00 C ATOM 320 CD LYS A 20 13.250 9.490 -1.175 1.00 0.00 C ATOM 321 CE LYS A 20 13.851 9.173 -2.546 1.00 0.00 C ATOM 322 NZ LYS A 20 15.329 9.170 -2.476 1.00 0.00 N ATOM 0 H LYS A 20 10.363 6.762 -0.818 1.00 0.00 H new ATOM 0 HA LYS A 20 12.735 6.111 -1.991 1.00 0.00 H new ATOM 0 HB2 LYS A 20 12.388 7.127 0.830 1.00 0.00 H new ATOM 0 HB3 LYS A 20 13.812 7.291 -0.180 1.00 0.00 H new ATOM 0 HG2 LYS A 20 11.572 8.245 -1.714 1.00 0.00 H new ATOM 0 HG3 LYS A 20 11.445 8.959 -0.118 1.00 0.00 H new ATOM 0 HD2 LYS A 20 12.849 10.504 -1.175 1.00 0.00 H new ATOM 0 HD3 LYS A 20 14.031 9.456 -0.415 1.00 0.00 H new ATOM 0 HE2 LYS A 20 13.495 8.202 -2.890 1.00 0.00 H new ATOM 0 HE3 LYS A 20 13.517 9.911 -3.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 15.721 8.953 -3.415 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 15.664 10.105 -2.169 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 15.643 8.449 -1.795 1.00 0.00 H new ATOM 332 N GLN A 21 12.480 4.407 0.813 1.00 0.00 N ATOM 333 CA GLN A 21 12.923 3.195 1.479 1.00 0.00 C ATOM 334 C GLN A 21 12.470 1.961 0.695 1.00 0.00 C ATOM 335 O GLN A 21 13.258 1.046 0.460 1.00 0.00 O ATOM 336 CB GLN A 21 12.414 3.144 2.921 1.00 0.00 C ATOM 337 CG GLN A 21 13.345 3.917 3.858 1.00 0.00 C ATOM 338 CD GLN A 21 13.418 5.394 3.463 1.00 0.00 C ATOM 339 OE1 GLN A 21 14.257 5.813 2.684 1.00 0.00 O ATOM 340 NE2 GLN A 21 12.494 6.155 4.042 1.00 0.00 N ATOM 0 H GLN A 21 11.881 5.009 1.378 1.00 0.00 H new ATOM 0 HA GLN A 21 14.012 3.201 1.512 1.00 0.00 H new ATOM 0 HB2 GLN A 21 11.410 3.565 2.971 1.00 0.00 H new ATOM 0 HB3 GLN A 21 12.341 2.107 3.249 1.00 0.00 H new ATOM 0 HG2 GLN A 21 12.989 3.829 4.884 1.00 0.00 H new ATOM 0 HG3 GLN A 21 14.343 3.479 3.828 1.00 0.00 H new ATOM 0 HE21 GLN A 21 11.821 5.739 4.685 1.00 0.00 H new ATOM 0 HE22 GLN A 21 12.459 7.155 3.843 1.00 0.00 H new ATOM 347 N GLN A 22 11.203 1.977 0.311 1.00 0.00 N ATOM 348 CA GLN A 22 10.635 0.870 -0.442 1.00 0.00 C ATOM 349 C GLN A 22 11.476 0.593 -1.690 1.00 0.00 C ATOM 350 O GLN A 22 12.463 1.280 -1.943 1.00 0.00 O ATOM 351 CB GLN A 22 9.178 1.151 -0.813 1.00 0.00 C ATOM 352 CG GLN A 22 8.224 0.308 0.034 1.00 0.00 C ATOM 353 CD GLN A 22 8.569 0.418 1.521 1.00 0.00 C ATOM 354 OE1 GLN A 22 9.229 1.343 1.964 1.00 0.00 O ATOM 355 NE2 GLN A 22 8.086 -0.573 2.264 1.00 0.00 N ATOM 0 H GLN A 22 10.553 2.738 0.506 1.00 0.00 H new ATOM 0 HA GLN A 22 10.649 -0.020 0.187 1.00 0.00 H new ATOM 0 HB2 GLN A 22 8.960 2.209 -0.668 1.00 0.00 H new ATOM 0 HB3 GLN A 22 9.020 0.934 -1.869 1.00 0.00 H new ATOM 0 HG2 GLN A 22 7.198 0.638 -0.130 1.00 0.00 H new ATOM 0 HG3 GLN A 22 8.278 -0.735 -0.280 1.00 0.00 H new ATOM 0 HE21 GLN A 22 7.541 -1.317 1.829 1.00 0.00 H new ATOM 0 HE22 GLN A 22 8.261 -0.589 3.269 1.00 0.00 H new ATOM 362 N ALA A 23 11.052 -0.417 -2.436 1.00 0.00 N ATOM 363 CA ALA A 23 11.754 -0.796 -3.652 1.00 0.00 C ATOM 364 C ALA A 23 13.107 -1.406 -3.285 1.00 0.00 C ATOM 365 O ALA A 23 13.322 -2.603 -3.468 1.00 0.00 O ATOM 366 CB ALA A 23 11.892 0.427 -4.561 1.00 0.00 C ATOM 0 H ALA A 23 10.232 -0.984 -2.222 1.00 0.00 H new ATOM 0 HA ALA A 23 11.192 -1.550 -4.202 1.00 0.00 H new ATOM 0 HB1 ALA A 23 12.418 0.145 -5.473 1.00 0.00 H new ATOM 0 HB2 ALA A 23 10.902 0.805 -4.815 1.00 0.00 H new ATOM 0 HB3 ALA A 23 12.455 1.204 -4.043 1.00 0.00 H new ATOM 372 N GLU A 24 13.986 -0.555 -2.773 1.00 0.00 N ATOM 373 CA GLU A 24 15.313 -0.996 -2.379 1.00 0.00 C ATOM 374 C GLU A 24 15.224 -1.943 -1.180 1.00 0.00 C ATOM 375 O GLU A 24 16.068 -2.821 -1.014 1.00 0.00 O ATOM 376 CB GLU A 24 16.218 0.198 -2.069 1.00 0.00 C ATOM 377 CG GLU A 24 17.013 0.619 -3.307 1.00 0.00 C ATOM 378 CD GLU A 24 16.648 -0.248 -4.514 1.00 0.00 C ATOM 379 OE1 GLU A 24 17.355 -0.221 -5.532 1.00 0.00 O ATOM 0 H GLU A 24 13.804 0.437 -2.622 1.00 0.00 H new ATOM 0 HA GLU A 24 15.757 -1.539 -3.213 1.00 0.00 H new ATOM 0 HB2 GLU A 24 15.614 1.035 -1.718 1.00 0.00 H new ATOM 0 HB3 GLU A 24 16.904 -0.061 -1.262 1.00 0.00 H new ATOM 0 HG2 GLU A 24 16.813 1.666 -3.533 1.00 0.00 H new ATOM 0 HG3 GLU A 24 18.081 0.535 -3.104 1.00 0.00 H new ATOM 386 N ASN A 25 14.193 -1.731 -0.375 1.00 0.00 N ATOM 387 CA ASN A 25 13.982 -2.554 0.804 1.00 0.00 C ATOM 388 C ASN A 25 13.106 -3.753 0.433 1.00 0.00 C ATOM 389 O ASN A 25 13.119 -4.772 1.122 1.00 0.00 O ATOM 390 CB ASN A 25 13.267 -1.768 1.903 1.00 0.00 C ATOM 391 CG ASN A 25 14.242 -1.366 3.012 1.00 0.00 C ATOM 392 OD1 ASN A 25 14.318 -1.985 4.061 1.00 0.00 O ATOM 393 ND2 ASN A 25 14.979 -0.298 2.723 1.00 0.00 N ATOM 0 H ASN A 25 13.495 -1.001 -0.516 1.00 0.00 H new ATOM 0 HA ASN A 25 14.957 -2.878 1.169 1.00 0.00 H new ATOM 0 HB2 ASN A 25 12.807 -0.876 1.477 1.00 0.00 H new ATOM 0 HB3 ASN A 25 12.462 -2.372 2.322 1.00 0.00 H new ATOM 0 HD21 ASN A 25 15.659 0.050 3.399 1.00 0.00 H new ATOM 0 HD22 ASN A 25 14.865 0.173 1.826 1.00 0.00 H new ATOM 399 N ASN A 26 12.366 -3.592 -0.654 1.00 0.00 N ATOM 400 CA ASN A 26 11.486 -4.647 -1.124 1.00 0.00 C ATOM 401 C ASN A 26 12.303 -5.920 -1.357 1.00 0.00 C ATOM 402 O ASN A 26 11.909 -7.002 -0.926 1.00 0.00 O ATOM 403 CB ASN A 26 10.822 -4.263 -2.448 1.00 0.00 C ATOM 404 CG ASN A 26 9.356 -3.878 -2.233 1.00 0.00 C ATOM 405 OD1 ASN A 26 8.479 -4.216 -3.011 1.00 0.00 O ATOM 406 ND2 ASN A 26 9.141 -3.153 -1.140 1.00 0.00 N ATOM 0 H ASN A 26 12.358 -2.746 -1.223 1.00 0.00 H new ATOM 0 HA ASN A 26 10.717 -4.806 -0.368 1.00 0.00 H new ATOM 0 HB2 ASN A 26 11.359 -3.429 -2.900 1.00 0.00 H new ATOM 0 HB3 ASN A 26 10.884 -5.098 -3.146 1.00 0.00 H new ATOM 0 HD21 ASN A 26 8.196 -2.845 -0.910 1.00 0.00 H new ATOM 0 HD22 ASN A 26 9.921 -2.905 -0.531 1.00 0.00 H new ATOM 412 N LYS A 27 13.425 -5.747 -2.040 1.00 0.00 N ATOM 413 CA LYS A 27 14.301 -6.868 -2.336 1.00 0.00 C ATOM 414 C LYS A 27 14.466 -7.726 -1.079 1.00 0.00 C ATOM 415 O LYS A 27 14.205 -8.928 -1.105 1.00 0.00 O ATOM 416 CB LYS A 27 15.625 -6.374 -2.922 1.00 0.00 C ATOM 417 CG LYS A 27 15.385 -5.397 -4.074 1.00 0.00 C ATOM 418 CD LYS A 27 15.970 -4.020 -3.756 1.00 0.00 C ATOM 419 CE LYS A 27 16.174 -3.203 -5.033 1.00 0.00 C ATOM 420 NZ LYS A 27 16.924 -1.961 -4.740 1.00 0.00 N ATOM 0 H LYS A 27 13.748 -4.848 -2.397 1.00 0.00 H new ATOM 0 HA LYS A 27 13.859 -7.505 -3.102 1.00 0.00 H new ATOM 0 HB2 LYS A 27 16.212 -5.886 -2.143 1.00 0.00 H new ATOM 0 HB3 LYS A 27 16.209 -7.223 -3.277 1.00 0.00 H new ATOM 0 HG2 LYS A 27 15.837 -5.786 -4.986 1.00 0.00 H new ATOM 0 HG3 LYS A 27 14.315 -5.307 -4.262 1.00 0.00 H new ATOM 0 HD2 LYS A 27 15.303 -3.485 -3.080 1.00 0.00 H new ATOM 0 HD3 LYS A 27 16.922 -4.136 -3.238 1.00 0.00 H new ATOM 0 HE2 LYS A 27 16.716 -3.797 -5.769 1.00 0.00 H new ATOM 0 HE3 LYS A 27 15.207 -2.956 -5.472 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 16.851 -1.312 -5.549 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 16.525 -1.506 -3.894 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 17.924 -2.191 -4.570 1.00 0.00 H new ATOM 432 N LEU A 28 14.900 -7.075 -0.009 1.00 0.00 N ATOM 433 CA LEU A 28 15.103 -7.764 1.254 1.00 0.00 C ATOM 434 C LEU A 28 13.920 -8.696 1.518 1.00 0.00 C ATOM 435 O LEU A 28 14.093 -9.787 2.059 1.00 0.00 O ATOM 436 CB LEU A 28 15.356 -6.756 2.378 1.00 0.00 C ATOM 437 CG LEU A 28 16.201 -5.537 2.007 1.00 0.00 C ATOM 438 CD1 LEU A 28 16.770 -4.863 3.257 1.00 0.00 C ATOM 439 CD2 LEU A 28 17.299 -5.912 1.009 1.00 0.00 C ATOM 0 H LEU A 28 15.116 -6.078 0.009 1.00 0.00 H new ATOM 0 HA LEU A 28 15.996 -8.388 1.209 1.00 0.00 H new ATOM 0 HB2 LEU A 28 14.393 -6.406 2.749 1.00 0.00 H new ATOM 0 HB3 LEU A 28 15.845 -7.276 3.202 1.00 0.00 H new ATOM 0 HG LEU A 28 15.554 -4.811 1.515 1.00 0.00 H new ATOM 0 HD11 LEU A 28 17.367 -3.999 2.965 1.00 0.00 H new ATOM 0 HD12 LEU A 28 15.952 -4.538 3.900 1.00 0.00 H new ATOM 0 HD13 LEU A 28 17.397 -5.571 3.798 1.00 0.00 H new ATOM 0 HD21 LEU A 28 17.885 -5.026 0.763 1.00 0.00 H new ATOM 0 HD22 LEU A 28 17.950 -6.666 1.451 1.00 0.00 H new ATOM 0 HD23 LEU A 28 16.845 -6.311 0.102 1.00 0.00 H new ATOM 450 N LEU A 29 12.742 -8.232 1.124 1.00 0.00 N ATOM 451 CA LEU A 29 11.530 -9.010 1.312 1.00 0.00 C ATOM 452 C LEU A 29 11.419 -10.051 0.196 1.00 0.00 C ATOM 453 O LEU A 29 11.063 -11.200 0.447 1.00 0.00 O ATOM 454 CB LEU A 29 10.313 -8.090 1.417 1.00 0.00 C ATOM 455 CG LEU A 29 10.514 -6.802 2.218 1.00 0.00 C ATOM 456 CD1 LEU A 29 9.284 -5.895 2.117 1.00 0.00 C ATOM 457 CD2 LEU A 29 10.878 -7.112 3.672 1.00 0.00 C ATOM 0 H LEU A 29 12.602 -7.327 0.675 1.00 0.00 H new ATOM 0 HA LEU A 29 11.570 -9.555 2.255 1.00 0.00 H new ATOM 0 HB2 LEU A 29 9.997 -7.822 0.409 1.00 0.00 H new ATOM 0 HB3 LEU A 29 9.495 -8.652 1.869 1.00 0.00 H new ATOM 0 HG LEU A 29 11.353 -6.258 1.784 1.00 0.00 H new ATOM 0 HD11 LEU A 29 9.453 -4.987 2.695 1.00 0.00 H new ATOM 0 HD12 LEU A 29 9.109 -5.634 1.073 1.00 0.00 H new ATOM 0 HD13 LEU A 29 8.413 -6.418 2.510 1.00 0.00 H new ATOM 0 HD21 LEU A 29 11.015 -6.180 4.219 1.00 0.00 H new ATOM 0 HD22 LEU A 29 10.076 -7.689 4.133 1.00 0.00 H new ATOM 0 HD23 LEU A 29 11.802 -7.689 3.701 1.00 0.00 H new ATOM 468 N LEU A 30 11.732 -9.610 -1.014 1.00 0.00 N ATOM 469 CA LEU A 30 11.672 -10.489 -2.169 1.00 0.00 C ATOM 470 C LEU A 30 12.633 -11.662 -1.963 1.00 0.00 C ATOM 471 O LEU A 30 12.473 -12.715 -2.578 1.00 0.00 O ATOM 472 CB LEU A 30 11.931 -9.701 -3.456 1.00 0.00 C ATOM 473 CG LEU A 30 10.759 -9.616 -4.437 1.00 0.00 C ATOM 474 CD1 LEU A 30 10.540 -8.177 -4.905 1.00 0.00 C ATOM 475 CD2 LEU A 30 10.959 -10.577 -5.611 1.00 0.00 C ATOM 0 H LEU A 30 12.028 -8.656 -1.219 1.00 0.00 H new ATOM 0 HA LEU A 30 10.672 -10.910 -2.275 1.00 0.00 H new ATOM 0 HB2 LEU A 30 12.227 -8.687 -3.185 1.00 0.00 H new ATOM 0 HB3 LEU A 30 12.778 -10.153 -3.971 1.00 0.00 H new ATOM 0 HG LEU A 30 9.853 -9.926 -3.917 1.00 0.00 H new ATOM 0 HD11 LEU A 30 9.702 -8.144 -5.601 1.00 0.00 H new ATOM 0 HD12 LEU A 30 10.322 -7.544 -4.045 1.00 0.00 H new ATOM 0 HD13 LEU A 30 11.440 -7.816 -5.403 1.00 0.00 H new ATOM 0 HD21 LEU A 30 10.113 -10.498 -6.294 1.00 0.00 H new ATOM 0 HD22 LEU A 30 11.877 -10.320 -6.139 1.00 0.00 H new ATOM 0 HD23 LEU A 30 11.029 -11.598 -5.237 1.00 0.00 H new ATOM 486 N ASP A 31 13.611 -11.439 -1.097 1.00 0.00 N ATOM 487 CA ASP A 31 14.597 -12.464 -0.803 1.00 0.00 C ATOM 488 C ASP A 31 13.899 -13.675 -0.183 1.00 0.00 C ATOM 489 O ASP A 31 13.796 -14.726 -0.812 1.00 0.00 O ATOM 490 CB ASP A 31 15.638 -11.956 0.197 1.00 0.00 C ATOM 491 CG ASP A 31 16.674 -12.993 0.636 1.00 0.00 C ATOM 492 OD1 ASP A 31 17.236 -13.651 -0.266 1.00 0.00 O ATOM 493 OD2 ASP A 31 16.880 -13.104 1.863 1.00 0.00 O ATOM 0 H ASP A 31 13.741 -10.564 -0.590 1.00 0.00 H new ATOM 0 HA ASP A 31 15.093 -12.732 -1.736 1.00 0.00 H new ATOM 0 HB2 ASP A 31 16.160 -11.107 -0.245 1.00 0.00 H new ATOM 0 HB3 ASP A 31 15.120 -11.586 1.081 1.00 0.00 H new HETATM 497 N 2ML A 32 13.436 -13.487 1.045 1.00 0.00 N HETATM 498 CA 2ML A 32 12.750 -14.551 1.757 1.00 0.00 C HETATM 499 CB1 2ML A 32 12.354 -14.089 3.161 1.00 0.00 C HETATM 500 CB2 2ML A 32 13.745 -15.713 1.923 1.00 0.00 C HETATM 501 CG 2ML A 32 11.469 -12.843 3.233 1.00 0.00 C HETATM 502 CD1 2ML A 32 9.997 -13.225 3.390 1.00 0.00 C HETATM 503 CD2 2ML A 32 11.938 -11.901 4.344 1.00 0.00 C HETATM 504 C 2ML A 32 11.569 -15.042 0.917 1.00 0.00 C HETATM 505 O 2ML A 32 11.323 -16.244 0.828 1.00 0.00 O HETATM 0 HD23 2ML A 32 11.892 -12.418 5.303 1.00 0.00 H new HETATM 0 HD22 2ML A 32 12.964 -11.590 4.148 1.00 0.00 H new HETATM 0 HD21 2ML A 32 11.292 -11.023 4.374 1.00 0.00 H new HETATM 0 HD13 2ML A 32 9.684 -13.827 2.537 1.00 0.00 H new HETATM 0 HD12 2ML A 32 9.866 -13.800 4.307 1.00 0.00 H new HETATM 0 HD11 2ML A 32 9.390 -12.321 3.439 1.00 0.00 H new HETATM 0 HB23 2ML A 32 14.068 -16.059 0.941 1.00 0.00 H new HETATM 0 HB22 2ML A 32 14.611 -15.372 2.490 1.00 0.00 H new HETATM 0 HB21 2ML A 32 13.262 -16.532 2.455 1.00 0.00 H new HETATM 0 HB12 2ML A 32 11.835 -14.908 3.658 1.00 0.00 H new HETATM 0 HB11 2ML A 32 13.264 -13.897 3.729 1.00 0.00 H new HETATM 0 HG 2ML A 32 11.563 -12.302 2.291 1.00 0.00 H new HETATM 0 H2 2ML A 32 13.589 -12.586 1.498 1.00 0.00 H new ATOM 519 N ILE A 33 10.868 -14.088 0.321 1.00 0.00 N ATOM 520 CA ILE A 33 9.719 -14.409 -0.508 1.00 0.00 C ATOM 521 C ILE A 33 10.168 -15.294 -1.673 1.00 0.00 C ATOM 522 O ILE A 33 9.866 -16.486 -1.704 1.00 0.00 O ATOM 523 CB ILE A 33 9.003 -13.130 -0.947 1.00 0.00 C ATOM 524 CG1 ILE A 33 8.371 -12.417 0.250 1.00 0.00 C ATOM 525 CG2 ILE A 33 7.978 -13.426 -2.044 1.00 0.00 C ATOM 526 CD1 ILE A 33 7.318 -13.301 0.922 1.00 0.00 C ATOM 0 H ILE A 33 11.074 -13.092 0.396 1.00 0.00 H new ATOM 0 HA ILE A 33 8.985 -14.979 0.061 1.00 0.00 H new ATOM 0 HB ILE A 33 9.743 -12.452 -1.371 1.00 0.00 H new ATOM 0 HG12 ILE A 33 9.145 -12.155 0.972 1.00 0.00 H new ATOM 0 HG13 ILE A 33 7.912 -11.484 -0.078 1.00 0.00 H new ATOM 0 HG21 ILE A 33 7.483 -12.501 -2.339 1.00 0.00 H new ATOM 0 HG22 ILE A 33 8.484 -13.858 -2.908 1.00 0.00 H new ATOM 0 HG23 ILE A 33 7.236 -14.131 -1.668 1.00 0.00 H new ATOM 0 HD11 ILE A 33 6.885 -12.770 1.770 1.00 0.00 H new ATOM 0 HD12 ILE A 33 6.533 -13.541 0.205 1.00 0.00 H new ATOM 0 HD13 ILE A 33 7.785 -14.222 1.271 1.00 0.00 H new HETATM 537 N NH2 A 34 10.882 -14.676 -2.602 1.00 0.00 N TER 540 NH2 A 34