USER MOD reduce.3.24.130724 H: found=0, std=0, add=345, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 345 hydrogens (0 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 Single : A 1 GLY N :NH3+ -171:sc= 1.24 (180deg=1.11) USER MOD Single : A 2 SER OG : rot 180:sc= 0.0664 USER MOD Single : A 11 GLN : amide:sc= -1.14 K(o=-1.1,f=-0.013) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 MET CE :methyl 146:sc= -0.285 (180deg=-2.92!) USER MOD Single : A 35 GLN : amide:sc= 0 K(o=0,f=-0.55) USER MOD Single : A 37 SER OG : rot 170:sc= -0.238 USER MOD Single : A 38 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 39 GLN : amide:sc= -1.31 K(o=-1.3,f=-8.8!) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 ASN : amide:sc= -1.35! K(o=-1.3!,f=-0.15) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -19.995 7.072 0.298 1.00 0.00 N ATOM 2 CA GLY A 1 -20.439 6.801 1.686 1.00 0.00 C ATOM 3 C GLY A 1 -19.540 5.808 2.389 1.00 0.00 C ATOM 4 O GLY A 1 -18.757 6.174 3.265 1.00 0.00 O ATOM 0 H1 GLY A 1 -20.543 7.865 -0.093 1.00 0.00 H new ATOM 0 H2 GLY A 1 -18.984 7.316 0.298 1.00 0.00 H new ATOM 0 H3 GLY A 1 -20.146 6.225 -0.286 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -20.457 7.734 2.249 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -21.459 6.418 1.671 1.00 0.00 H new ATOM 10 N SER A 2 -19.634 4.551 1.994 1.00 0.00 N ATOM 11 CA SER A 2 -18.858 3.500 2.621 1.00 0.00 C ATOM 12 C SER A 2 -17.923 2.864 1.599 1.00 0.00 C ATOM 13 O SER A 2 -17.890 3.286 0.439 1.00 0.00 O ATOM 14 CB SER A 2 -19.797 2.452 3.227 1.00 0.00 C ATOM 15 OG SER A 2 -19.105 1.607 4.132 1.00 0.00 O ATOM 0 H SER A 2 -20.243 4.234 1.239 1.00 0.00 H new ATOM 0 HA SER A 2 -18.253 3.925 3.422 1.00 0.00 H new ATOM 0 HB2 SER A 2 -20.617 2.950 3.745 1.00 0.00 H new ATOM 0 HB3 SER A 2 -20.240 1.853 2.431 1.00 0.00 H new ATOM 0 HG SER A 2 -19.727 0.949 4.506 1.00 0.00 H new ATOM 21 N LEU A 3 -17.169 1.859 2.035 1.00 0.00 N ATOM 22 CA LEU A 3 -16.230 1.139 1.173 1.00 0.00 C ATOM 23 C LEU A 3 -15.172 2.073 0.598 1.00 0.00 C ATOM 24 O LEU A 3 -14.176 2.367 1.259 1.00 0.00 O ATOM 25 CB LEU A 3 -16.956 0.398 0.036 1.00 0.00 C ATOM 26 CG LEU A 3 -17.613 -0.935 0.412 1.00 0.00 C ATOM 27 CD1 LEU A 3 -18.739 -0.735 1.415 1.00 0.00 C ATOM 28 CD2 LEU A 3 -18.132 -1.634 -0.832 1.00 0.00 C ATOM 0 H LEU A 3 -17.190 1.519 2.996 1.00 0.00 H new ATOM 0 HA LEU A 3 -15.732 0.399 1.799 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -17.724 1.057 -0.368 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -16.241 0.214 -0.765 1.00 0.00 H new ATOM 0 HG LEU A 3 -16.855 -1.562 0.882 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -19.183 -1.700 1.660 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -18.342 -0.277 2.321 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -19.500 -0.084 0.983 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -18.596 -2.579 -0.551 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -18.869 -1.000 -1.325 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -17.304 -1.825 -1.514 1.00 0.00 H new ATOM 40 N ASP A 4 -15.425 2.564 -0.617 1.00 0.00 N ATOM 41 CA ASP A 4 -14.471 3.401 -1.354 1.00 0.00 C ATOM 42 C ASP A 4 -14.008 4.583 -0.523 1.00 0.00 C ATOM 43 O ASP A 4 -12.837 4.937 -0.546 1.00 0.00 O ATOM 44 CB ASP A 4 -15.100 3.954 -2.640 1.00 0.00 C ATOM 45 CG ASP A 4 -15.713 2.895 -3.527 1.00 0.00 C ATOM 46 OD1 ASP A 4 -16.877 2.514 -3.282 1.00 0.00 O ATOM 47 OD2 ASP A 4 -15.050 2.469 -4.494 1.00 0.00 O ATOM 0 H ASP A 4 -16.296 2.394 -1.119 1.00 0.00 H new ATOM 0 HA ASP A 4 -13.622 2.761 -1.592 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -15.868 4.680 -2.374 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -14.337 4.490 -3.205 1.00 0.00 H new ATOM 52 N GLU A 5 -14.942 5.179 0.207 1.00 0.00 N ATOM 53 CA GLU A 5 -14.676 6.386 0.977 1.00 0.00 C ATOM 54 C GLU A 5 -13.426 6.225 1.838 1.00 0.00 C ATOM 55 O GLU A 5 -12.457 6.972 1.705 1.00 0.00 O ATOM 56 CB GLU A 5 -15.876 6.703 1.863 1.00 0.00 C ATOM 57 CG GLU A 5 -16.186 8.182 1.935 1.00 0.00 C ATOM 58 CD GLU A 5 -16.688 8.725 0.613 1.00 0.00 C ATOM 59 OE1 GLU A 5 -17.907 8.651 0.360 1.00 0.00 O ATOM 60 OE2 GLU A 5 -15.866 9.202 -0.194 1.00 0.00 O ATOM 0 H GLU A 5 -15.901 4.841 0.282 1.00 0.00 H new ATOM 0 HA GLU A 5 -14.506 7.207 0.281 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -16.750 6.173 1.484 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -15.687 6.328 2.869 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -16.936 8.357 2.706 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -15.289 8.726 2.232 1.00 0.00 H new ATOM 67 N ASP A 6 -13.457 5.226 2.703 1.00 0.00 N ATOM 68 CA ASP A 6 -12.337 4.937 3.591 1.00 0.00 C ATOM 69 C ASP A 6 -11.178 4.323 2.813 1.00 0.00 C ATOM 70 O ASP A 6 -10.014 4.524 3.153 1.00 0.00 O ATOM 71 CB ASP A 6 -12.772 3.979 4.704 1.00 0.00 C ATOM 72 CG ASP A 6 -13.994 4.473 5.450 1.00 0.00 C ATOM 73 OD1 ASP A 6 -15.124 4.165 5.009 1.00 0.00 O ATOM 74 OD2 ASP A 6 -13.835 5.163 6.474 1.00 0.00 O ATOM 0 H ASP A 6 -14.251 4.595 2.812 1.00 0.00 H new ATOM 0 HA ASP A 6 -12.007 5.876 4.035 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -12.984 3.000 4.274 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -11.950 3.847 5.407 1.00 0.00 H new ATOM 79 N GLU A 7 -11.508 3.584 1.758 1.00 0.00 N ATOM 80 CA GLU A 7 -10.501 2.898 0.952 1.00 0.00 C ATOM 81 C GLU A 7 -9.599 3.880 0.209 1.00 0.00 C ATOM 82 O GLU A 7 -8.390 3.675 0.137 1.00 0.00 O ATOM 83 CB GLU A 7 -11.158 1.927 -0.032 1.00 0.00 C ATOM 84 CG GLU A 7 -11.678 0.670 0.642 1.00 0.00 C ATOM 85 CD GLU A 7 -12.224 -0.342 -0.339 1.00 0.00 C ATOM 86 OE1 GLU A 7 -11.424 -1.091 -0.933 1.00 0.00 O ATOM 87 OE2 GLU A 7 -13.459 -0.409 -0.508 1.00 0.00 O ATOM 0 H GLU A 7 -12.467 3.444 1.440 1.00 0.00 H new ATOM 0 HA GLU A 7 -9.874 2.329 1.639 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -11.982 2.431 -0.537 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -10.435 1.650 -0.800 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -10.873 0.213 1.217 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -12.461 0.941 1.350 1.00 0.00 H new ATOM 94 N GLU A 8 -10.184 4.943 -0.331 1.00 0.00 N ATOM 95 CA GLU A 8 -9.412 5.977 -1.013 1.00 0.00 C ATOM 96 C GLU A 8 -8.424 6.618 -0.051 1.00 0.00 C ATOM 97 O GLU A 8 -7.291 6.918 -0.416 1.00 0.00 O ATOM 98 CB GLU A 8 -10.332 7.050 -1.587 1.00 0.00 C ATOM 99 CG GLU A 8 -11.229 6.551 -2.701 1.00 0.00 C ATOM 100 CD GLU A 8 -12.256 7.579 -3.110 1.00 0.00 C ATOM 101 OE1 GLU A 8 -11.912 8.500 -3.883 1.00 0.00 O ATOM 102 OE2 GLU A 8 -13.408 7.489 -2.645 1.00 0.00 O ATOM 0 H GLU A 8 -11.190 5.112 -0.310 1.00 0.00 H new ATOM 0 HA GLU A 8 -8.867 5.506 -1.831 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -10.952 7.451 -0.785 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -9.725 7.874 -1.963 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -10.619 6.285 -3.565 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -11.736 5.642 -2.377 1.00 0.00 H new ATOM 109 N ASP A 9 -8.869 6.811 1.183 1.00 0.00 N ATOM 110 CA ASP A 9 -8.025 7.378 2.225 1.00 0.00 C ATOM 111 C ASP A 9 -6.871 6.432 2.547 1.00 0.00 C ATOM 112 O ASP A 9 -5.728 6.859 2.708 1.00 0.00 O ATOM 113 CB ASP A 9 -8.857 7.653 3.481 1.00 0.00 C ATOM 114 CG ASP A 9 -8.035 8.224 4.618 1.00 0.00 C ATOM 115 OD1 ASP A 9 -7.810 9.453 4.640 1.00 0.00 O ATOM 116 OD2 ASP A 9 -7.622 7.450 5.504 1.00 0.00 O ATOM 0 H ASP A 9 -9.815 6.582 1.488 1.00 0.00 H new ATOM 0 HA ASP A 9 -7.608 8.320 1.867 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -9.659 8.348 3.234 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -9.328 6.726 3.809 1.00 0.00 H new ATOM 121 N LEU A 10 -7.175 5.143 2.626 1.00 0.00 N ATOM 122 CA LEU A 10 -6.160 4.128 2.878 1.00 0.00 C ATOM 123 C LEU A 10 -5.162 4.037 1.726 1.00 0.00 C ATOM 124 O LEU A 10 -3.951 4.002 1.943 1.00 0.00 O ATOM 125 CB LEU A 10 -6.809 2.778 3.116 1.00 0.00 C ATOM 126 CG LEU A 10 -7.620 2.679 4.404 1.00 0.00 C ATOM 127 CD1 LEU A 10 -8.091 1.260 4.583 1.00 0.00 C ATOM 128 CD2 LEU A 10 -6.789 3.128 5.595 1.00 0.00 C ATOM 0 H LEU A 10 -8.120 4.774 2.519 1.00 0.00 H new ATOM 0 HA LEU A 10 -5.613 4.422 3.774 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -7.462 2.550 2.273 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -6.032 2.014 3.133 1.00 0.00 H new ATOM 0 HG LEU A 10 -8.486 3.337 4.338 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -8.672 1.183 5.502 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -8.714 0.974 3.735 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -7.229 0.595 4.641 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -7.385 3.050 6.504 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -5.907 2.493 5.683 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -6.478 4.163 5.452 1.00 0.00 H new ATOM 140 N GLN A 11 -5.673 4.007 0.501 1.00 0.00 N ATOM 141 CA GLN A 11 -4.817 3.942 -0.675 1.00 0.00 C ATOM 142 C GLN A 11 -4.021 5.232 -0.833 1.00 0.00 C ATOM 143 O GLN A 11 -2.931 5.230 -1.404 1.00 0.00 O ATOM 144 CB GLN A 11 -5.638 3.670 -1.936 1.00 0.00 C ATOM 145 CG GLN A 11 -6.375 2.340 -1.901 1.00 0.00 C ATOM 146 CD GLN A 11 -7.099 2.026 -3.197 1.00 0.00 C ATOM 147 OE1 GLN A 11 -8.146 1.384 -3.195 1.00 0.00 O ATOM 148 NE2 GLN A 11 -6.538 2.459 -4.315 1.00 0.00 N ATOM 0 H GLN A 11 -6.672 4.027 0.297 1.00 0.00 H new ATOM 0 HA GLN A 11 -4.119 3.116 -0.535 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -6.361 4.474 -2.070 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -4.977 3.688 -2.802 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -5.663 1.543 -1.687 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -7.095 2.352 -1.083 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -5.668 2.990 -4.277 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -6.976 2.262 -5.215 1.00 0.00 H new ATOM 157 N ARG A 12 -4.567 6.330 -0.322 1.00 0.00 N ATOM 158 CA ARG A 12 -3.842 7.593 -0.306 1.00 0.00 C ATOM 159 C ARG A 12 -2.617 7.473 0.583 1.00 0.00 C ATOM 160 O ARG A 12 -1.535 7.895 0.205 1.00 0.00 O ATOM 161 CB ARG A 12 -4.728 8.741 0.180 1.00 0.00 C ATOM 162 CG ARG A 12 -4.041 10.103 0.142 1.00 0.00 C ATOM 163 CD ARG A 12 -3.547 10.439 -1.259 1.00 0.00 C ATOM 164 NE ARG A 12 -4.618 10.326 -2.246 1.00 0.00 N ATOM 165 CZ ARG A 12 -4.484 9.726 -3.427 1.00 0.00 C ATOM 166 NH1 ARG A 12 -3.296 9.269 -3.817 1.00 0.00 N ATOM 167 NH2 ARG A 12 -5.534 9.599 -4.229 1.00 0.00 N ATOM 0 H ARG A 12 -5.502 6.371 0.084 1.00 0.00 H new ATOM 0 HA ARG A 12 -3.533 7.817 -1.327 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -5.627 8.780 -0.435 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -5.049 8.534 1.201 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -4.736 10.872 0.478 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -3.201 10.108 0.836 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -3.145 11.452 -1.271 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -2.730 9.769 -1.528 1.00 0.00 H new ATOM 0 HE ARG A 12 -5.525 10.732 -2.016 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -2.483 9.378 -3.210 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -3.198 8.810 -4.723 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -6.443 9.961 -3.940 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -5.432 9.139 -5.134 1.00 0.00 H new ATOM 181 N ALA A 13 -2.797 6.883 1.761 1.00 0.00 N ATOM 182 CA ALA A 13 -1.686 6.619 2.670 1.00 0.00 C ATOM 183 C ALA A 13 -0.636 5.734 1.998 1.00 0.00 C ATOM 184 O ALA A 13 0.565 5.915 2.201 1.00 0.00 O ATOM 185 CB ALA A 13 -2.197 5.968 3.949 1.00 0.00 C ATOM 0 H ALA A 13 -3.706 6.578 2.110 1.00 0.00 H new ATOM 0 HA ALA A 13 -1.215 7.568 2.926 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -1.359 5.776 4.619 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -2.907 6.635 4.438 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -2.691 5.027 3.706 1.00 0.00 H new ATOM 191 N LEU A 14 -1.103 4.787 1.189 1.00 0.00 N ATOM 192 CA LEU A 14 -0.214 3.920 0.415 1.00 0.00 C ATOM 193 C LEU A 14 0.649 4.741 -0.540 1.00 0.00 C ATOM 194 O LEU A 14 1.877 4.650 -0.519 1.00 0.00 O ATOM 195 CB LEU A 14 -1.035 2.898 -0.385 1.00 0.00 C ATOM 196 CG LEU A 14 -1.253 1.534 0.273 1.00 0.00 C ATOM 197 CD1 LEU A 14 -1.666 1.679 1.724 1.00 0.00 C ATOM 198 CD2 LEU A 14 -2.298 0.747 -0.499 1.00 0.00 C ATOM 0 H LEU A 14 -2.096 4.599 1.051 1.00 0.00 H new ATOM 0 HA LEU A 14 0.438 3.395 1.113 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -2.011 3.335 -0.597 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.542 2.740 -1.344 1.00 0.00 H new ATOM 0 HG LEU A 14 -0.308 0.992 0.251 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -1.813 0.691 2.161 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -0.886 2.207 2.273 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -2.597 2.243 1.783 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -2.447 -0.223 -0.024 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -3.239 1.298 -0.503 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -1.959 0.600 -1.524 1.00 0.00 H new ATOM 210 N ALA A 15 0.003 5.563 -1.356 1.00 0.00 N ATOM 211 CA ALA A 15 0.713 6.376 -2.334 1.00 0.00 C ATOM 212 C ALA A 15 1.491 7.494 -1.652 1.00 0.00 C ATOM 213 O ALA A 15 2.519 7.945 -2.157 1.00 0.00 O ATOM 214 CB ALA A 15 -0.254 6.939 -3.366 1.00 0.00 C ATOM 0 H ALA A 15 -1.010 5.684 -1.360 1.00 0.00 H new ATOM 0 HA ALA A 15 1.429 5.737 -2.851 1.00 0.00 H new ATOM 0 HB1 ALA A 15 0.295 7.543 -4.088 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -0.752 6.119 -3.884 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -0.999 7.558 -2.867 1.00 0.00 H new ATOM 220 N LEU A 16 0.995 7.931 -0.504 1.00 0.00 N ATOM 221 CA LEU A 16 1.678 8.915 0.309 1.00 0.00 C ATOM 222 C LEU A 16 3.023 8.361 0.757 1.00 0.00 C ATOM 223 O LEU A 16 4.063 8.971 0.531 1.00 0.00 O ATOM 224 CB LEU A 16 0.795 9.273 1.511 1.00 0.00 C ATOM 225 CG LEU A 16 1.239 10.454 2.374 1.00 0.00 C ATOM 226 CD1 LEU A 16 0.032 11.020 3.099 1.00 0.00 C ATOM 227 CD2 LEU A 16 2.298 10.030 3.381 1.00 0.00 C ATOM 0 H LEU A 16 0.108 7.611 -0.114 1.00 0.00 H new ATOM 0 HA LEU A 16 1.861 9.821 -0.268 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.209 9.482 1.143 1.00 0.00 H new ATOM 0 HB3 LEU A 16 0.723 8.394 2.152 1.00 0.00 H new ATOM 0 HG LEU A 16 1.677 11.215 1.728 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.341 11.863 3.717 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.706 11.355 2.370 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.407 10.249 3.731 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.595 10.890 3.981 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.892 9.256 4.032 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.167 9.639 2.852 1.00 0.00 H new ATOM 239 N SER A 17 2.999 7.179 1.350 1.00 0.00 N ATOM 240 CA SER A 17 4.214 6.550 1.840 1.00 0.00 C ATOM 241 C SER A 17 5.158 6.218 0.682 1.00 0.00 C ATOM 242 O SER A 17 6.377 6.235 0.840 1.00 0.00 O ATOM 243 CB SER A 17 3.868 5.282 2.623 1.00 0.00 C ATOM 244 OG SER A 17 4.988 4.804 3.353 1.00 0.00 O ATOM 0 H SER A 17 2.150 6.635 1.504 1.00 0.00 H new ATOM 0 HA SER A 17 4.722 7.249 2.504 1.00 0.00 H new ATOM 0 HB2 SER A 17 3.046 5.488 3.308 1.00 0.00 H new ATOM 0 HB3 SER A 17 3.523 4.510 1.935 1.00 0.00 H new ATOM 0 HG SER A 17 4.737 3.994 3.844 1.00 0.00 H new ATOM 250 N ARG A 18 4.590 5.947 -0.490 1.00 0.00 N ATOM 251 CA ARG A 18 5.392 5.549 -1.645 1.00 0.00 C ATOM 252 C ARG A 18 6.117 6.756 -2.240 1.00 0.00 C ATOM 253 O ARG A 18 7.195 6.617 -2.806 1.00 0.00 O ATOM 254 CB ARG A 18 4.529 4.851 -2.716 1.00 0.00 C ATOM 255 CG ARG A 18 3.936 5.781 -3.765 1.00 0.00 C ATOM 256 CD ARG A 18 3.198 5.006 -4.846 1.00 0.00 C ATOM 257 NE ARG A 18 2.604 5.887 -5.852 1.00 0.00 N ATOM 258 CZ ARG A 18 2.307 5.508 -7.094 1.00 0.00 C ATOM 259 NH1 ARG A 18 2.530 4.264 -7.491 1.00 0.00 N ATOM 260 NH2 ARG A 18 1.763 6.371 -7.942 1.00 0.00 N ATOM 0 H ARG A 18 3.586 5.995 -0.665 1.00 0.00 H new ATOM 0 HA ARG A 18 6.137 4.832 -1.300 1.00 0.00 H new ATOM 0 HB2 ARG A 18 5.137 4.100 -3.219 1.00 0.00 H new ATOM 0 HB3 ARG A 18 3.716 4.322 -2.219 1.00 0.00 H new ATOM 0 HG2 ARG A 18 3.251 6.481 -3.286 1.00 0.00 H new ATOM 0 HG3 ARG A 18 4.731 6.373 -4.219 1.00 0.00 H new ATOM 0 HD2 ARG A 18 3.889 4.317 -5.332 1.00 0.00 H new ATOM 0 HD3 ARG A 18 2.415 4.402 -4.387 1.00 0.00 H new ATOM 0 HE ARG A 18 2.405 6.851 -5.586 1.00 0.00 H new ATOM 0 HH11 ARG A 18 2.933 3.586 -6.844 1.00 0.00 H new ATOM 0 HH12 ARG A 18 2.299 3.984 -8.444 1.00 0.00 H new ATOM 0 HH21 ARG A 18 1.571 7.327 -7.644 1.00 0.00 H new ATOM 0 HH22 ARG A 18 1.537 6.078 -8.892 1.00 0.00 H new ATOM 274 N GLN A 19 5.525 7.941 -2.111 1.00 0.00 N ATOM 275 CA GLN A 19 6.147 9.158 -2.625 1.00 0.00 C ATOM 276 C GLN A 19 7.037 9.793 -1.560 1.00 0.00 C ATOM 277 O GLN A 19 7.962 10.550 -1.867 1.00 0.00 O ATOM 278 CB GLN A 19 5.082 10.156 -3.095 1.00 0.00 C ATOM 279 CG GLN A 19 4.144 10.623 -1.992 1.00 0.00 C ATOM 280 CD GLN A 19 3.102 11.611 -2.478 1.00 0.00 C ATOM 281 OE1 GLN A 19 2.015 11.226 -2.905 1.00 0.00 O ATOM 282 NE2 GLN A 19 3.426 12.893 -2.404 1.00 0.00 N ATOM 0 H GLN A 19 4.622 8.084 -1.658 1.00 0.00 H new ATOM 0 HA GLN A 19 6.766 8.889 -3.481 1.00 0.00 H new ATOM 0 HB2 GLN A 19 5.578 11.024 -3.528 1.00 0.00 H new ATOM 0 HB3 GLN A 19 4.493 9.697 -3.889 1.00 0.00 H new ATOM 0 HG2 GLN A 19 3.642 9.758 -1.559 1.00 0.00 H new ATOM 0 HG3 GLN A 19 4.729 11.083 -1.196 1.00 0.00 H new ATOM 0 HE21 GLN A 19 4.339 13.168 -2.043 1.00 0.00 H new ATOM 0 HE22 GLN A 19 2.762 13.605 -2.708 1.00 0.00 H new ATOM 291 N GLU A 20 6.740 9.482 -0.309 1.00 0.00 N ATOM 292 CA GLU A 20 7.517 9.969 0.820 1.00 0.00 C ATOM 293 C GLU A 20 8.795 9.159 0.993 1.00 0.00 C ATOM 294 O GLU A 20 9.836 9.698 1.376 1.00 0.00 O ATOM 295 CB GLU A 20 6.676 9.906 2.098 1.00 0.00 C ATOM 296 CG GLU A 20 5.640 11.012 2.202 1.00 0.00 C ATOM 297 CD GLU A 20 6.258 12.394 2.256 1.00 0.00 C ATOM 298 OE1 GLU A 20 6.555 12.874 3.368 1.00 0.00 O ATOM 299 OE2 GLU A 20 6.450 13.009 1.186 1.00 0.00 O ATOM 0 H GLU A 20 5.955 8.886 -0.047 1.00 0.00 H new ATOM 0 HA GLU A 20 7.796 11.004 0.624 1.00 0.00 H new ATOM 0 HB2 GLU A 20 6.170 8.941 2.143 1.00 0.00 H new ATOM 0 HB3 GLU A 20 7.339 9.959 2.962 1.00 0.00 H new ATOM 0 HG2 GLU A 20 4.966 10.954 1.347 1.00 0.00 H new ATOM 0 HG3 GLU A 20 5.036 10.854 3.095 1.00 0.00 H new ATOM 306 N ILE A 21 8.711 7.864 0.723 1.00 0.00 N ATOM 307 CA ILE A 21 9.850 6.979 0.881 1.00 0.00 C ATOM 308 C ILE A 21 10.276 6.378 -0.461 1.00 0.00 C ATOM 309 O ILE A 21 9.532 5.616 -1.077 1.00 0.00 O ATOM 310 CB ILE A 21 9.552 5.837 1.894 1.00 0.00 C ATOM 311 CG1 ILE A 21 9.588 6.344 3.343 1.00 0.00 C ATOM 312 CG2 ILE A 21 10.535 4.691 1.729 1.00 0.00 C ATOM 313 CD1 ILE A 21 8.434 7.242 3.722 1.00 0.00 C ATOM 0 H ILE A 21 7.862 7.405 0.393 1.00 0.00 H new ATOM 0 HA ILE A 21 10.668 7.584 1.272 1.00 0.00 H new ATOM 0 HB ILE A 21 8.546 5.476 1.680 1.00 0.00 H new ATOM 0 HG12 ILE A 21 9.599 5.486 4.015 1.00 0.00 H new ATOM 0 HG13 ILE A 21 10.521 6.886 3.502 1.00 0.00 H new ATOM 0 HG21 ILE A 21 10.304 3.907 2.450 1.00 0.00 H new ATOM 0 HG22 ILE A 21 10.459 4.289 0.719 1.00 0.00 H new ATOM 0 HG23 ILE A 21 11.549 5.054 1.900 1.00 0.00 H new ATOM 0 HD11 ILE A 21 8.541 7.552 4.761 1.00 0.00 H new ATOM 0 HD12 ILE A 21 8.431 8.122 3.079 1.00 0.00 H new ATOM 0 HD13 ILE A 21 7.496 6.700 3.600 1.00 0.00 H new ATOM 325 N ASP A 22 11.464 6.750 -0.916 1.00 0.00 N ATOM 326 CA ASP A 22 12.084 6.108 -2.071 1.00 0.00 C ATOM 327 C ASP A 22 13.254 5.260 -1.594 1.00 0.00 C ATOM 328 O ASP A 22 14.361 5.316 -2.132 1.00 0.00 O ATOM 329 CB ASP A 22 12.555 7.143 -3.098 1.00 0.00 C ATOM 330 CG ASP A 22 11.407 7.848 -3.792 1.00 0.00 C ATOM 331 OD1 ASP A 22 10.740 7.216 -4.643 1.00 0.00 O ATOM 332 OD2 ASP A 22 11.173 9.036 -3.502 1.00 0.00 O ATOM 0 H ASP A 22 12.022 7.497 -0.502 1.00 0.00 H new ATOM 0 HA ASP A 22 11.345 5.475 -2.564 1.00 0.00 H new ATOM 0 HB2 ASP A 22 13.182 7.883 -2.600 1.00 0.00 H new ATOM 0 HB3 ASP A 22 13.177 6.650 -3.845 1.00 0.00 H new ATOM 337 N MET A 23 12.984 4.477 -0.566 1.00 0.00 N ATOM 338 CA MET A 23 14.002 3.691 0.106 1.00 0.00 C ATOM 339 C MET A 23 13.851 2.222 -0.273 1.00 0.00 C ATOM 340 O MET A 23 12.738 1.697 -0.312 1.00 0.00 O ATOM 341 CB MET A 23 13.862 3.898 1.619 1.00 0.00 C ATOM 342 CG MET A 23 14.930 3.237 2.469 1.00 0.00 C ATOM 343 SD MET A 23 14.737 3.670 4.212 1.00 0.00 S ATOM 344 CE MET A 23 16.009 2.670 4.974 1.00 0.00 C ATOM 0 H MET A 23 12.049 4.368 -0.172 1.00 0.00 H new ATOM 0 HA MET A 23 14.998 4.011 -0.201 1.00 0.00 H new ATOM 0 HB2 MET A 23 13.870 4.969 1.824 1.00 0.00 H new ATOM 0 HB3 MET A 23 12.888 3.521 1.931 1.00 0.00 H new ATOM 0 HG2 MET A 23 14.874 2.155 2.352 1.00 0.00 H new ATOM 0 HG3 MET A 23 15.917 3.544 2.122 1.00 0.00 H new ATOM 0 HE1 MET A 23 16.427 3.202 5.829 1.00 0.00 H new ATOM 0 HE2 MET A 23 15.578 1.727 5.309 1.00 0.00 H new ATOM 0 HE3 MET A 23 16.798 2.471 4.249 1.00 0.00 H new ATOM 354 N GLU A 24 14.960 1.580 -0.601 1.00 0.00 N ATOM 355 CA GLU A 24 14.943 0.182 -0.999 1.00 0.00 C ATOM 356 C GLU A 24 15.730 -0.653 0.007 1.00 0.00 C ATOM 357 O GLU A 24 16.709 -1.318 -0.334 1.00 0.00 O ATOM 358 CB GLU A 24 15.515 0.037 -2.414 1.00 0.00 C ATOM 359 CG GLU A 24 15.365 -1.352 -3.016 1.00 0.00 C ATOM 360 CD GLU A 24 13.926 -1.824 -3.060 1.00 0.00 C ATOM 361 OE1 GLU A 24 13.098 -1.182 -3.744 1.00 0.00 O ATOM 362 OE2 GLU A 24 13.613 -2.840 -2.412 1.00 0.00 O ATOM 0 H GLU A 24 15.887 2.006 -0.599 1.00 0.00 H new ATOM 0 HA GLU A 24 13.916 -0.183 -1.010 1.00 0.00 H new ATOM 0 HB2 GLU A 24 15.022 0.757 -3.067 1.00 0.00 H new ATOM 0 HB3 GLU A 24 16.573 0.298 -2.393 1.00 0.00 H new ATOM 0 HG2 GLU A 24 15.772 -1.350 -4.027 1.00 0.00 H new ATOM 0 HG3 GLU A 24 15.957 -2.060 -2.435 1.00 0.00 H new ATOM 369 N ASP A 25 15.307 -0.599 1.261 1.00 0.00 N ATOM 370 CA ASP A 25 15.958 -1.357 2.318 1.00 0.00 C ATOM 371 C ASP A 25 15.108 -2.572 2.673 1.00 0.00 C ATOM 372 O ASP A 25 14.421 -3.123 1.814 1.00 0.00 O ATOM 373 CB ASP A 25 16.157 -0.468 3.548 1.00 0.00 C ATOM 374 CG ASP A 25 17.555 -0.559 4.119 1.00 0.00 C ATOM 375 OD1 ASP A 25 17.812 -1.470 4.933 1.00 0.00 O ATOM 376 OD2 ASP A 25 18.401 0.292 3.770 1.00 0.00 O ATOM 0 H ASP A 25 14.514 -0.037 1.572 1.00 0.00 H new ATOM 0 HA ASP A 25 16.934 -1.697 1.972 1.00 0.00 H new ATOM 0 HB2 ASP A 25 15.946 0.567 3.280 1.00 0.00 H new ATOM 0 HB3 ASP A 25 15.437 -0.752 4.316 1.00 0.00 H new ATOM 381 N GLU A 26 15.146 -2.996 3.926 1.00 0.00 N ATOM 382 CA GLU A 26 14.306 -4.100 4.373 1.00 0.00 C ATOM 383 C GLU A 26 12.860 -3.626 4.524 1.00 0.00 C ATOM 384 O GLU A 26 11.919 -4.416 4.482 1.00 0.00 O ATOM 385 CB GLU A 26 14.821 -4.653 5.702 1.00 0.00 C ATOM 386 CG GLU A 26 14.242 -6.009 6.067 1.00 0.00 C ATOM 387 CD GLU A 26 14.689 -7.103 5.118 1.00 0.00 C ATOM 388 OE1 GLU A 26 15.889 -7.460 5.143 1.00 0.00 O ATOM 389 OE2 GLU A 26 13.854 -7.613 4.342 1.00 0.00 O ATOM 0 H GLU A 26 15.745 -2.597 4.649 1.00 0.00 H new ATOM 0 HA GLU A 26 14.342 -4.895 3.628 1.00 0.00 H new ATOM 0 HB2 GLU A 26 15.907 -4.733 5.655 1.00 0.00 H new ATOM 0 HB3 GLU A 26 14.587 -3.943 6.495 1.00 0.00 H new ATOM 0 HG2 GLU A 26 14.542 -6.268 7.082 1.00 0.00 H new ATOM 0 HG3 GLU A 26 13.154 -5.950 6.062 1.00 0.00 H new ATOM 396 N GLU A 27 12.695 -2.316 4.663 1.00 0.00 N ATOM 397 CA GLU A 27 11.380 -1.722 4.841 1.00 0.00 C ATOM 398 C GLU A 27 10.672 -1.612 3.498 1.00 0.00 C ATOM 399 O GLU A 27 9.445 -1.543 3.428 1.00 0.00 O ATOM 400 CB GLU A 27 11.484 -0.359 5.544 1.00 0.00 C ATOM 401 CG GLU A 27 12.625 0.533 5.056 1.00 0.00 C ATOM 402 CD GLU A 27 12.449 1.005 3.631 1.00 0.00 C ATOM 403 OE1 GLU A 27 11.532 1.817 3.384 1.00 0.00 O ATOM 404 OE2 GLU A 27 13.212 0.549 2.755 1.00 0.00 O ATOM 0 H GLU A 27 13.462 -1.643 4.655 1.00 0.00 H new ATOM 0 HA GLU A 27 10.784 -2.369 5.485 1.00 0.00 H new ATOM 0 HB2 GLU A 27 10.543 0.175 5.411 1.00 0.00 H new ATOM 0 HB3 GLU A 27 11.606 -0.527 6.614 1.00 0.00 H new ATOM 0 HG2 GLU A 27 12.704 1.400 5.711 1.00 0.00 H new ATOM 0 HG3 GLU A 27 13.564 -0.014 5.137 1.00 0.00 H new ATOM 411 N ALA A 28 11.473 -1.587 2.440 1.00 0.00 N ATOM 412 CA ALA A 28 10.981 -1.526 1.080 1.00 0.00 C ATOM 413 C ALA A 28 10.061 -2.697 0.773 1.00 0.00 C ATOM 414 O ALA A 28 9.216 -2.613 -0.116 1.00 0.00 O ATOM 415 CB ALA A 28 12.152 -1.501 0.125 1.00 0.00 C ATOM 0 H ALA A 28 12.490 -1.609 2.508 1.00 0.00 H new ATOM 0 HA ALA A 28 10.397 -0.614 0.959 1.00 0.00 H new ATOM 0 HB1 ALA A 28 11.785 -1.455 -0.900 1.00 0.00 H new ATOM 0 HB2 ALA A 28 12.769 -0.626 0.329 1.00 0.00 H new ATOM 0 HB3 ALA A 28 12.748 -2.404 0.257 1.00 0.00 H new ATOM 421 N ASP A 29 10.230 -3.783 1.517 1.00 0.00 N ATOM 422 CA ASP A 29 9.331 -4.925 1.427 1.00 0.00 C ATOM 423 C ASP A 29 7.902 -4.486 1.739 1.00 0.00 C ATOM 424 O ASP A 29 6.953 -4.852 1.043 1.00 0.00 O ATOM 425 CB ASP A 29 9.767 -6.016 2.405 1.00 0.00 C ATOM 426 CG ASP A 29 8.826 -7.203 2.412 1.00 0.00 C ATOM 427 OD1 ASP A 29 8.936 -8.059 1.510 1.00 0.00 O ATOM 428 OD2 ASP A 29 7.989 -7.296 3.330 1.00 0.00 O ATOM 0 H ASP A 29 10.986 -3.896 2.193 1.00 0.00 H new ATOM 0 HA ASP A 29 9.368 -5.325 0.414 1.00 0.00 H new ATOM 0 HB2 ASP A 29 10.770 -6.354 2.143 1.00 0.00 H new ATOM 0 HB3 ASP A 29 9.824 -5.597 3.409 1.00 0.00 H new ATOM 433 N LEU A 30 7.766 -3.657 2.768 1.00 0.00 N ATOM 434 CA LEU A 30 6.472 -3.127 3.166 1.00 0.00 C ATOM 435 C LEU A 30 5.982 -2.104 2.146 1.00 0.00 C ATOM 436 O LEU A 30 4.786 -1.988 1.897 1.00 0.00 O ATOM 437 CB LEU A 30 6.542 -2.485 4.559 1.00 0.00 C ATOM 438 CG LEU A 30 6.729 -3.456 5.736 1.00 0.00 C ATOM 439 CD1 LEU A 30 8.127 -4.059 5.749 1.00 0.00 C ATOM 440 CD2 LEU A 30 6.445 -2.747 7.049 1.00 0.00 C ATOM 0 H LEU A 30 8.544 -3.337 3.344 1.00 0.00 H new ATOM 0 HA LEU A 30 5.767 -3.958 3.206 1.00 0.00 H new ATOM 0 HB2 LEU A 30 7.365 -1.771 4.568 1.00 0.00 H new ATOM 0 HB3 LEU A 30 5.626 -1.918 4.723 1.00 0.00 H new ATOM 0 HG LEU A 30 6.019 -4.274 5.611 1.00 0.00 H new ATOM 0 HD11 LEU A 30 8.222 -4.740 6.595 1.00 0.00 H new ATOM 0 HD12 LEU A 30 8.296 -4.607 4.822 1.00 0.00 H new ATOM 0 HD13 LEU A 30 8.866 -3.263 5.840 1.00 0.00 H new ATOM 0 HD21 LEU A 30 6.581 -3.444 7.876 1.00 0.00 H new ATOM 0 HD22 LEU A 30 7.131 -1.908 7.165 1.00 0.00 H new ATOM 0 HD23 LEU A 30 5.419 -2.379 7.049 1.00 0.00 H new ATOM 452 N ARG A 31 6.914 -1.368 1.545 1.00 0.00 N ATOM 453 CA ARG A 31 6.561 -0.421 0.487 1.00 0.00 C ATOM 454 C ARG A 31 6.030 -1.195 -0.717 1.00 0.00 C ATOM 455 O ARG A 31 5.098 -0.766 -1.397 1.00 0.00 O ATOM 456 CB ARG A 31 7.769 0.418 0.055 1.00 0.00 C ATOM 457 CG ARG A 31 8.686 0.850 1.187 1.00 0.00 C ATOM 458 CD ARG A 31 8.014 1.811 2.153 1.00 0.00 C ATOM 459 NE ARG A 31 8.918 2.171 3.243 1.00 0.00 N ATOM 460 CZ ARG A 31 8.546 2.735 4.389 1.00 0.00 C ATOM 461 NH1 ARG A 31 7.274 3.050 4.605 1.00 0.00 N ATOM 462 NH2 ARG A 31 9.468 3.001 5.307 1.00 0.00 N ATOM 0 H ARG A 31 7.909 -1.407 1.768 1.00 0.00 H new ATOM 0 HA ARG A 31 5.800 0.256 0.875 1.00 0.00 H new ATOM 0 HB2 ARG A 31 8.352 -0.155 -0.666 1.00 0.00 H new ATOM 0 HB3 ARG A 31 7.409 1.308 -0.461 1.00 0.00 H new ATOM 0 HG2 ARG A 31 9.022 -0.031 1.733 1.00 0.00 H new ATOM 0 HG3 ARG A 31 9.574 1.324 0.769 1.00 0.00 H new ATOM 0 HD2 ARG A 31 7.703 2.710 1.621 1.00 0.00 H new ATOM 0 HD3 ARG A 31 7.112 1.353 2.559 1.00 0.00 H new ATOM 0 HE ARG A 31 9.911 1.975 3.115 1.00 0.00 H new ATOM 0 HH11 ARG A 31 6.573 2.860 3.889 1.00 0.00 H new ATOM 0 HH12 ARG A 31 6.998 3.482 5.487 1.00 0.00 H new ATOM 0 HH21 ARG A 31 10.446 2.773 5.129 1.00 0.00 H new ATOM 0 HH22 ARG A 31 9.198 3.433 6.191 1.00 0.00 H new ATOM 476 N ARG A 32 6.637 -2.349 -0.963 1.00 0.00 N ATOM 477 CA ARG A 32 6.199 -3.246 -2.020 1.00 0.00 C ATOM 478 C ARG A 32 4.829 -3.828 -1.678 1.00 0.00 C ATOM 479 O ARG A 32 4.007 -4.066 -2.560 1.00 0.00 O ATOM 480 CB ARG A 32 7.224 -4.367 -2.221 1.00 0.00 C ATOM 481 CG ARG A 32 6.890 -5.299 -3.369 1.00 0.00 C ATOM 482 CD ARG A 32 7.991 -6.320 -3.597 1.00 0.00 C ATOM 483 NE ARG A 32 7.691 -7.198 -4.725 1.00 0.00 N ATOM 484 CZ ARG A 32 8.409 -7.256 -5.846 1.00 0.00 C ATOM 485 NH1 ARG A 32 9.498 -6.509 -5.997 1.00 0.00 N ATOM 486 NH2 ARG A 32 8.034 -8.071 -6.817 1.00 0.00 N ATOM 0 H ARG A 32 7.443 -2.687 -0.437 1.00 0.00 H new ATOM 0 HA ARG A 32 6.116 -2.684 -2.950 1.00 0.00 H new ATOM 0 HB2 ARG A 32 8.204 -3.924 -2.398 1.00 0.00 H new ATOM 0 HB3 ARG A 32 7.298 -4.949 -1.302 1.00 0.00 H new ATOM 0 HG2 ARG A 32 5.953 -5.814 -3.159 1.00 0.00 H new ATOM 0 HG3 ARG A 32 6.738 -4.718 -4.278 1.00 0.00 H new ATOM 0 HD2 ARG A 32 8.934 -5.804 -3.779 1.00 0.00 H new ATOM 0 HD3 ARG A 32 8.124 -6.919 -2.696 1.00 0.00 H new ATOM 0 HE ARG A 32 6.877 -7.808 -4.650 1.00 0.00 H new ATOM 0 HH11 ARG A 32 9.794 -5.881 -5.249 1.00 0.00 H new ATOM 0 HH12 ARG A 32 10.038 -6.564 -6.861 1.00 0.00 H new ATOM 0 HH21 ARG A 32 7.201 -8.649 -6.705 1.00 0.00 H new ATOM 0 HH22 ARG A 32 8.578 -8.122 -7.679 1.00 0.00 H new ATOM 500 N ALA A 33 4.586 -4.039 -0.389 1.00 0.00 N ATOM 501 CA ALA A 33 3.276 -4.483 0.081 1.00 0.00 C ATOM 502 C ALA A 33 2.227 -3.402 -0.164 1.00 0.00 C ATOM 503 O ALA A 33 1.053 -3.702 -0.361 1.00 0.00 O ATOM 504 CB ALA A 33 3.329 -4.855 1.556 1.00 0.00 C ATOM 0 H ALA A 33 5.278 -3.910 0.350 1.00 0.00 H new ATOM 0 HA ALA A 33 2.993 -5.372 -0.483 1.00 0.00 H new ATOM 0 HB1 ALA A 33 2.343 -5.183 1.884 1.00 0.00 H new ATOM 0 HB2 ALA A 33 4.047 -5.662 1.702 1.00 0.00 H new ATOM 0 HB3 ALA A 33 3.636 -3.987 2.139 1.00 0.00 H new ATOM 510 N ILE A 34 2.665 -2.148 -0.160 1.00 0.00 N ATOM 511 CA ILE A 34 1.803 -1.024 -0.510 1.00 0.00 C ATOM 512 C ILE A 34 1.437 -1.118 -1.988 1.00 0.00 C ATOM 513 O ILE A 34 0.289 -0.903 -2.379 1.00 0.00 O ATOM 514 CB ILE A 34 2.499 0.333 -0.201 1.00 0.00 C ATOM 515 CG1 ILE A 34 2.084 0.853 1.169 1.00 0.00 C ATOM 516 CG2 ILE A 34 2.172 1.386 -1.246 1.00 0.00 C ATOM 517 CD1 ILE A 34 2.203 -0.155 2.290 1.00 0.00 C ATOM 0 H ILE A 34 3.619 -1.883 0.084 1.00 0.00 H new ATOM 0 HA ILE A 34 0.896 -1.070 0.093 1.00 0.00 H new ATOM 0 HB ILE A 34 3.573 0.146 -0.216 1.00 0.00 H new ATOM 0 HG12 ILE A 34 2.695 1.722 1.413 1.00 0.00 H new ATOM 0 HG13 ILE A 34 1.051 1.196 1.115 1.00 0.00 H new ATOM 0 HG21 ILE A 34 2.677 2.318 -0.994 1.00 0.00 H new ATOM 0 HG22 ILE A 34 2.509 1.044 -2.225 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.095 1.552 -1.271 1.00 0.00 H new ATOM 0 HD11 ILE A 34 1.886 0.304 3.227 1.00 0.00 H new ATOM 0 HD12 ILE A 34 1.569 -1.015 2.075 1.00 0.00 H new ATOM 0 HD13 ILE A 34 3.239 -0.481 2.378 1.00 0.00 H new ATOM 529 N GLN A 35 2.423 -1.481 -2.796 1.00 0.00 N ATOM 530 CA GLN A 35 2.218 -1.666 -4.227 1.00 0.00 C ATOM 531 C GLN A 35 1.319 -2.874 -4.483 1.00 0.00 C ATOM 532 O GLN A 35 0.501 -2.872 -5.400 1.00 0.00 O ATOM 533 CB GLN A 35 3.559 -1.849 -4.938 1.00 0.00 C ATOM 534 CG GLN A 35 4.486 -0.650 -4.817 1.00 0.00 C ATOM 535 CD GLN A 35 5.836 -0.890 -5.465 1.00 0.00 C ATOM 536 OE1 GLN A 35 5.952 -1.654 -6.425 1.00 0.00 O ATOM 537 NE2 GLN A 35 6.864 -0.232 -4.949 1.00 0.00 N ATOM 0 H GLN A 35 3.378 -1.654 -2.483 1.00 0.00 H new ATOM 0 HA GLN A 35 1.730 -0.776 -4.624 1.00 0.00 H new ATOM 0 HB2 GLN A 35 4.060 -2.726 -4.529 1.00 0.00 H new ATOM 0 HB3 GLN A 35 3.376 -2.050 -5.994 1.00 0.00 H new ATOM 0 HG2 GLN A 35 4.014 0.217 -5.279 1.00 0.00 H new ATOM 0 HG3 GLN A 35 4.630 -0.411 -3.763 1.00 0.00 H new ATOM 0 HE21 GLN A 35 6.723 0.391 -4.154 1.00 0.00 H new ATOM 0 HE22 GLN A 35 7.796 -0.348 -5.347 1.00 0.00 H new ATOM 546 N LEU A 36 1.478 -3.895 -3.650 1.00 0.00 N ATOM 547 CA LEU A 36 0.664 -5.098 -3.722 1.00 0.00 C ATOM 548 C LEU A 36 -0.773 -4.780 -3.298 1.00 0.00 C ATOM 549 O LEU A 36 -1.730 -5.210 -3.934 1.00 0.00 O ATOM 550 CB LEU A 36 1.312 -6.187 -2.838 1.00 0.00 C ATOM 551 CG LEU A 36 0.520 -7.485 -2.619 1.00 0.00 C ATOM 552 CD1 LEU A 36 -0.556 -7.274 -1.565 1.00 0.00 C ATOM 553 CD2 LEU A 36 -0.084 -7.993 -3.926 1.00 0.00 C ATOM 0 H LEU A 36 2.176 -3.911 -2.906 1.00 0.00 H new ATOM 0 HA LEU A 36 0.617 -5.473 -4.744 1.00 0.00 H new ATOM 0 HB2 LEU A 36 2.274 -6.450 -3.278 1.00 0.00 H new ATOM 0 HB3 LEU A 36 1.518 -5.749 -1.861 1.00 0.00 H new ATOM 0 HG LEU A 36 1.210 -8.249 -2.260 1.00 0.00 H new ATOM 0 HD11 LEU A 36 -1.110 -8.202 -1.420 1.00 0.00 H new ATOM 0 HD12 LEU A 36 -0.091 -6.978 -0.625 1.00 0.00 H new ATOM 0 HD13 LEU A 36 -1.239 -6.491 -1.894 1.00 0.00 H new ATOM 0 HD21 LEU A 36 -0.638 -8.913 -3.738 1.00 0.00 H new ATOM 0 HD22 LEU A 36 -0.759 -7.239 -4.332 1.00 0.00 H new ATOM 0 HD23 LEU A 36 0.713 -8.190 -4.643 1.00 0.00 H new ATOM 565 N SER A 37 -0.918 -4.023 -2.222 1.00 0.00 N ATOM 566 CA SER A 37 -2.232 -3.588 -1.765 1.00 0.00 C ATOM 567 C SER A 37 -2.936 -2.768 -2.848 1.00 0.00 C ATOM 568 O SER A 37 -4.166 -2.731 -2.910 1.00 0.00 O ATOM 569 CB SER A 37 -2.099 -2.775 -0.474 1.00 0.00 C ATOM 570 OG SER A 37 -3.368 -2.431 0.056 1.00 0.00 O ATOM 0 H SER A 37 -0.142 -3.696 -1.647 1.00 0.00 H new ATOM 0 HA SER A 37 -2.838 -4.470 -1.560 1.00 0.00 H new ATOM 0 HB2 SER A 37 -1.539 -3.350 0.263 1.00 0.00 H new ATOM 0 HB3 SER A 37 -1.528 -1.868 -0.671 1.00 0.00 H new ATOM 0 HG SER A 37 -3.257 -2.057 0.955 1.00 0.00 H new ATOM 576 N MET A 38 -2.150 -2.125 -3.704 1.00 0.00 N ATOM 577 CA MET A 38 -2.684 -1.352 -4.810 1.00 0.00 C ATOM 578 C MET A 38 -3.064 -2.272 -5.971 1.00 0.00 C ATOM 579 O MET A 38 -4.146 -2.150 -6.544 1.00 0.00 O ATOM 580 CB MET A 38 -1.652 -0.315 -5.259 1.00 0.00 C ATOM 581 CG MET A 38 -2.066 0.468 -6.487 1.00 0.00 C ATOM 582 SD MET A 38 -0.817 1.670 -6.991 1.00 0.00 S ATOM 583 CE MET A 38 -1.625 2.422 -8.404 1.00 0.00 C ATOM 0 H MET A 38 -1.132 -2.127 -3.649 1.00 0.00 H new ATOM 0 HA MET A 38 -3.585 -0.834 -4.480 1.00 0.00 H new ATOM 0 HB2 MET A 38 -1.470 0.381 -4.440 1.00 0.00 H new ATOM 0 HB3 MET A 38 -0.708 -0.820 -5.463 1.00 0.00 H new ATOM 0 HG2 MET A 38 -2.254 -0.223 -7.309 1.00 0.00 H new ATOM 0 HG3 MET A 38 -3.004 0.986 -6.285 1.00 0.00 H new ATOM 0 HE1 MET A 38 -0.977 3.189 -8.828 1.00 0.00 H new ATOM 0 HE2 MET A 38 -1.826 1.660 -9.157 1.00 0.00 H new ATOM 0 HE3 MET A 38 -2.564 2.875 -8.087 1.00 0.00 H new ATOM 593 N GLN A 39 -2.173 -3.196 -6.311 1.00 0.00 N ATOM 594 CA GLN A 39 -2.429 -4.165 -7.370 1.00 0.00 C ATOM 595 C GLN A 39 -2.538 -5.567 -6.793 1.00 0.00 C ATOM 596 O GLN A 39 -1.532 -6.256 -6.626 1.00 0.00 O ATOM 597 CB GLN A 39 -1.318 -4.144 -8.416 1.00 0.00 C ATOM 598 CG GLN A 39 -1.259 -2.877 -9.249 1.00 0.00 C ATOM 599 CD GLN A 39 -0.195 -2.949 -10.325 1.00 0.00 C ATOM 600 OE1 GLN A 39 -0.447 -3.406 -11.438 1.00 0.00 O ATOM 601 NE2 GLN A 39 1.006 -2.507 -9.999 1.00 0.00 N ATOM 0 H GLN A 39 -1.261 -3.295 -5.865 1.00 0.00 H new ATOM 0 HA GLN A 39 -3.370 -3.889 -7.846 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -0.360 -4.277 -7.913 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -1.449 -4.996 -9.083 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -2.230 -2.703 -9.712 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -1.059 -2.026 -8.599 1.00 0.00 H new ATOM 0 HE21 GLN A 39 1.176 -2.135 -9.065 1.00 0.00 H new ATOM 0 HE22 GLN A 39 1.763 -2.538 -10.681 1.00 0.00 H new ATOM 610 N GLY A 40 -3.760 -5.975 -6.484 1.00 0.00 N ATOM 611 CA GLY A 40 -3.999 -7.303 -5.947 1.00 0.00 C ATOM 612 C GLY A 40 -3.518 -8.392 -6.884 1.00 0.00 C ATOM 613 O GLY A 40 -2.904 -9.367 -6.453 1.00 0.00 O ATOM 0 H GLY A 40 -4.599 -5.406 -6.596 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -3.493 -7.402 -4.987 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -5.065 -7.431 -5.760 1.00 0.00 H new ATOM 617 N SER A 41 -3.803 -8.229 -8.166 1.00 0.00 N ATOM 618 CA SER A 41 -3.307 -9.146 -9.174 1.00 0.00 C ATOM 619 C SER A 41 -1.909 -8.723 -9.611 1.00 0.00 C ATOM 620 O SER A 41 -1.657 -7.539 -9.843 1.00 0.00 O ATOM 621 CB SER A 41 -4.251 -9.171 -10.379 1.00 0.00 C ATOM 622 OG SER A 41 -5.567 -9.534 -9.993 1.00 0.00 O ATOM 0 H SER A 41 -4.376 -7.468 -8.531 1.00 0.00 H new ATOM 0 HA SER A 41 -3.260 -10.149 -8.749 1.00 0.00 H new ATOM 0 HB2 SER A 41 -4.266 -8.189 -10.853 1.00 0.00 H new ATOM 0 HB3 SER A 41 -3.879 -9.878 -11.121 1.00 0.00 H new ATOM 0 HG SER A 41 -6.149 -9.540 -10.781 1.00 0.00 H new ATOM 628 N SER A 42 -1.006 -9.690 -9.716 1.00 0.00 N ATOM 629 CA SER A 42 0.375 -9.422 -10.096 1.00 0.00 C ATOM 630 C SER A 42 0.480 -9.106 -11.591 1.00 0.00 C ATOM 631 O SER A 42 1.123 -9.829 -12.351 1.00 0.00 O ATOM 632 CB SER A 42 1.242 -10.630 -9.743 1.00 0.00 C ATOM 633 OG SER A 42 1.003 -11.047 -8.406 1.00 0.00 O ATOM 0 H SER A 42 -1.208 -10.674 -9.542 1.00 0.00 H new ATOM 0 HA SER A 42 0.729 -8.550 -9.546 1.00 0.00 H new ATOM 0 HB2 SER A 42 1.028 -11.450 -10.429 1.00 0.00 H new ATOM 0 HB3 SER A 42 2.295 -10.377 -9.867 1.00 0.00 H new ATOM 0 HG SER A 42 1.566 -11.822 -8.200 1.00 0.00 H new ATOM 639 N ARG A 43 -0.160 -8.021 -12.003 1.00 0.00 N ATOM 640 CA ARG A 43 -0.172 -7.625 -13.402 1.00 0.00 C ATOM 641 C ARG A 43 1.025 -6.731 -13.733 1.00 0.00 C ATOM 642 O ARG A 43 1.941 -7.155 -14.437 1.00 0.00 O ATOM 643 CB ARG A 43 -1.501 -6.942 -13.758 1.00 0.00 C ATOM 644 CG ARG A 43 -1.954 -5.894 -12.751 1.00 0.00 C ATOM 645 CD ARG A 43 -3.352 -5.385 -13.059 1.00 0.00 C ATOM 646 NE ARG A 43 -4.347 -6.458 -13.019 1.00 0.00 N ATOM 647 CZ ARG A 43 -5.532 -6.357 -12.419 1.00 0.00 C ATOM 648 NH1 ARG A 43 -5.874 -5.241 -11.785 1.00 0.00 N ATOM 649 NH2 ARG A 43 -6.377 -7.379 -12.458 1.00 0.00 N ATOM 0 H ARG A 43 -0.679 -7.398 -11.385 1.00 0.00 H new ATOM 0 HA ARG A 43 -0.083 -8.524 -14.013 1.00 0.00 H new ATOM 0 HB2 ARG A 43 -1.404 -6.471 -14.736 1.00 0.00 H new ATOM 0 HB3 ARG A 43 -2.276 -7.704 -13.846 1.00 0.00 H new ATOM 0 HG2 ARG A 43 -1.935 -6.321 -11.748 1.00 0.00 H new ATOM 0 HG3 ARG A 43 -1.254 -5.059 -12.755 1.00 0.00 H new ATOM 0 HD2 ARG A 43 -3.623 -4.612 -12.340 1.00 0.00 H new ATOM 0 HD3 ARG A 43 -3.360 -4.920 -14.045 1.00 0.00 H new ATOM 0 HE ARG A 43 -4.118 -7.339 -13.480 1.00 0.00 H new ATOM 0 HH11 ARG A 43 -5.227 -4.453 -11.755 1.00 0.00 H new ATOM 0 HH12 ARG A 43 -6.783 -5.172 -11.328 1.00 0.00 H new ATOM 0 HH21 ARG A 43 -6.118 -8.237 -12.946 1.00 0.00 H new ATOM 0 HH22 ARG A 43 -7.286 -7.307 -12.000 1.00 0.00 H new ATOM 663 N ASN A 44 1.039 -5.512 -13.208 1.00 0.00 N ATOM 664 CA ASN A 44 2.134 -4.585 -13.468 1.00 0.00 C ATOM 665 C ASN A 44 3.051 -4.487 -12.257 1.00 0.00 C ATOM 666 O ASN A 44 3.224 -3.420 -11.666 1.00 0.00 O ATOM 667 CB ASN A 44 1.598 -3.205 -13.866 1.00 0.00 C ATOM 668 CG ASN A 44 1.084 -3.173 -15.296 1.00 0.00 C ATOM 669 OD1 ASN A 44 0.090 -2.514 -15.598 1.00 0.00 O ATOM 670 ND2 ASN A 44 1.775 -3.862 -16.193 1.00 0.00 N ATOM 0 H ASN A 44 0.307 -5.143 -12.601 1.00 0.00 H new ATOM 0 HA ASN A 44 2.717 -4.970 -14.304 1.00 0.00 H new ATOM 0 HB2 ASN A 44 0.794 -2.921 -13.187 1.00 0.00 H new ATOM 0 HB3 ASN A 44 2.389 -2.464 -13.750 1.00 0.00 H new ATOM 0 HD21 ASN A 44 1.488 -3.857 -17.172 1.00 0.00 H new ATOM 0 HD22 ASN A 44 2.594 -4.397 -15.905 1.00 0.00 H new ATOM 677 N LEU A 45 3.615 -5.625 -11.889 1.00 0.00 N ATOM 678 CA LEU A 45 4.581 -5.711 -10.805 1.00 0.00 C ATOM 679 C LEU A 45 5.768 -6.537 -11.272 1.00 0.00 C ATOM 680 O LEU A 45 5.630 -7.355 -12.185 1.00 0.00 O ATOM 681 CB LEU A 45 3.949 -6.359 -9.567 1.00 0.00 C ATOM 682 CG LEU A 45 2.843 -5.547 -8.887 1.00 0.00 C ATOM 683 CD1 LEU A 45 2.186 -6.367 -7.787 1.00 0.00 C ATOM 684 CD2 LEU A 45 3.405 -4.253 -8.318 1.00 0.00 C ATOM 0 H LEU A 45 3.415 -6.520 -12.336 1.00 0.00 H new ATOM 0 HA LEU A 45 4.908 -4.707 -10.533 1.00 0.00 H new ATOM 0 HB2 LEU A 45 3.539 -7.327 -9.855 1.00 0.00 H new ATOM 0 HB3 LEU A 45 4.736 -6.550 -8.837 1.00 0.00 H new ATOM 0 HG LEU A 45 2.089 -5.297 -9.633 1.00 0.00 H new ATOM 0 HD11 LEU A 45 1.402 -5.777 -7.312 1.00 0.00 H new ATOM 0 HD12 LEU A 45 1.751 -7.270 -8.216 1.00 0.00 H new ATOM 0 HD13 LEU A 45 2.933 -6.643 -7.043 1.00 0.00 H new ATOM 0 HD21 LEU A 45 2.605 -3.689 -7.839 1.00 0.00 H new ATOM 0 HD22 LEU A 45 4.177 -4.483 -7.584 1.00 0.00 H new ATOM 0 HD23 LEU A 45 3.836 -3.658 -9.123 1.00 0.00 H new ATOM 696 N GLU A 46 6.925 -6.322 -10.672 1.00 0.00 N ATOM 697 CA GLU A 46 8.108 -7.084 -11.038 1.00 0.00 C ATOM 698 C GLU A 46 8.251 -8.293 -10.121 1.00 0.00 C ATOM 699 O GLU A 46 9.096 -8.253 -9.204 1.00 0.00 O ATOM 700 CB GLU A 46 9.362 -6.205 -10.969 1.00 0.00 C ATOM 701 CG GLU A 46 9.306 -4.996 -11.888 1.00 0.00 C ATOM 702 CD GLU A 46 10.596 -4.202 -11.891 1.00 0.00 C ATOM 703 OE1 GLU A 46 10.857 -3.477 -10.913 1.00 0.00 O ATOM 704 OE2 GLU A 46 11.364 -4.306 -12.872 1.00 0.00 O ATOM 0 H GLU A 46 7.072 -5.632 -9.935 1.00 0.00 H new ATOM 0 HA GLU A 46 7.996 -7.432 -12.065 1.00 0.00 H new ATOM 0 HB2 GLU A 46 9.502 -5.865 -9.943 1.00 0.00 H new ATOM 0 HB3 GLU A 46 10.233 -6.807 -11.227 1.00 0.00 H new ATOM 0 HG2 GLU A 46 9.086 -5.327 -12.903 1.00 0.00 H new ATOM 0 HG3 GLU A 46 8.486 -4.348 -11.579 1.00 0.00 H new TER 711 GLU A 46