USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 292 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 Set 1.1: A 26 LYS NZ :NH3+ -162:sc= 0.75 (180deg=0) USER MOD Set 1.2: A 29 GLN : amide:sc= 0.614 K(o=1.4,f=-1.5) USER MOD Set 2.1: A 6 GLN : amide:sc= 0.836 K(o=-1.6,f=-2.7) USER MOD Set 2.2: A 9 HIS : no HE2:sc= -3.02! C(o=-1.6!,f=-4.4!) USER MOD Set 2.3: A 10 ASN : amide:sc= 0.532 X(o=-1.6,f=-2.1) USER MOD Single : A 1 SER N :NH3+ 173:sc= 0.567 (180deg=0.536) USER MOD Single : A 1 SER OG : rot 180:sc= 0.00373 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 8 MET CE :methyl 153:sc= -0.0726 (180deg=-0.355) USER MOD Single : A 13 LYS NZ :NH3+ -164:sc= 0.385 (180deg=0.275) USER MOD Single : A 14 HIS : no HE2:sc= -2.99 K(o=-3,f=-3.9!) USER MOD Single : A 16 ASN :FLIP amide:sc= -0.437 F(o=-1.1,f=-0.44) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ -121:sc= -0.688 (180deg=-2.81!) USER MOD Single : A 32 HIS : no HD1:sc= 0.0091 K(o=0.0091,f=-0.52) USER MOD Single : A 33 ASN : amide:sc= -0.105 K(o=-0.11,f=-3.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 17.287 2.177 -0.286 1.00 0.00 N ATOM 2 CA SER A 1 17.630 1.304 -1.460 1.00 0.00 C ATOM 3 C SER A 1 16.520 1.397 -2.535 1.00 0.00 C ATOM 4 O SER A 1 15.738 2.337 -2.547 1.00 0.00 O ATOM 5 CB SER A 1 17.782 -0.160 -1.003 1.00 0.00 C ATOM 6 OG SER A 1 18.548 -0.224 0.196 1.00 0.00 O ATOM 0 H1 SER A 1 17.975 2.018 0.478 1.00 0.00 H new ATOM 0 H2 SER A 1 17.316 3.175 -0.576 1.00 0.00 H new ATOM 0 H3 SER A 1 16.332 1.943 0.054 1.00 0.00 H new ATOM 0 HA SER A 1 18.572 1.648 -1.887 1.00 0.00 H new ATOM 0 HB2 SER A 1 16.799 -0.601 -0.839 1.00 0.00 H new ATOM 0 HB3 SER A 1 18.267 -0.744 -1.785 1.00 0.00 H new ATOM 0 HG SER A 1 18.637 -1.158 0.478 1.00 0.00 H new ATOM 14 N VAL A 2 16.457 0.431 -3.439 1.00 0.00 N ATOM 15 CA VAL A 2 15.420 0.438 -4.518 1.00 0.00 C ATOM 16 C VAL A 2 14.905 -0.998 -4.749 1.00 0.00 C ATOM 17 O VAL A 2 15.673 -1.949 -4.759 1.00 0.00 O ATOM 18 CB VAL A 2 16.028 1.023 -5.810 1.00 0.00 C ATOM 19 CG1 VAL A 2 17.328 0.288 -6.181 1.00 0.00 C ATOM 20 CG2 VAL A 2 15.021 0.905 -6.960 1.00 0.00 C ATOM 0 H VAL A 2 17.092 -0.367 -3.467 1.00 0.00 H new ATOM 0 HA VAL A 2 14.577 1.061 -4.220 1.00 0.00 H new ATOM 0 HB VAL A 2 16.260 2.074 -5.637 1.00 0.00 H new ATOM 0 HG11 VAL A 2 17.740 0.716 -7.095 1.00 0.00 H new ATOM 0 HG12 VAL A 2 18.050 0.396 -5.372 1.00 0.00 H new ATOM 0 HG13 VAL A 2 17.116 -0.769 -6.339 1.00 0.00 H new ATOM 0 HG21 VAL A 2 15.457 1.320 -7.869 1.00 0.00 H new ATOM 0 HG22 VAL A 2 14.775 -0.144 -7.122 1.00 0.00 H new ATOM 0 HG23 VAL A 2 14.115 1.456 -6.708 1.00 0.00 H new ATOM 30 N SER A 3 13.596 -1.139 -4.896 1.00 0.00 N ATOM 31 CA SER A 3 12.940 -2.492 -5.095 1.00 0.00 C ATOM 32 C SER A 3 13.188 -3.353 -3.834 1.00 0.00 C ATOM 33 O SER A 3 13.394 -4.557 -3.901 1.00 0.00 O ATOM 34 CB SER A 3 13.517 -3.177 -6.343 1.00 0.00 C ATOM 35 OG SER A 3 12.586 -4.136 -6.831 1.00 0.00 O ATOM 0 H SER A 3 12.941 -0.357 -4.886 1.00 0.00 H new ATOM 0 HA SER A 3 11.867 -2.370 -5.243 1.00 0.00 H new ATOM 0 HB2 SER A 3 13.729 -2.435 -7.113 1.00 0.00 H new ATOM 0 HB3 SER A 3 14.462 -3.663 -6.100 1.00 0.00 H new ATOM 0 HG SER A 3 12.953 -4.572 -7.628 1.00 0.00 H new ATOM 41 N GLU A 4 13.200 -2.702 -2.693 1.00 0.00 N ATOM 42 CA GLU A 4 13.471 -3.369 -1.388 1.00 0.00 C ATOM 43 C GLU A 4 12.184 -3.472 -0.524 1.00 0.00 C ATOM 44 O GLU A 4 12.076 -4.357 0.309 1.00 0.00 O ATOM 45 CB GLU A 4 14.590 -2.540 -0.708 1.00 0.00 C ATOM 46 CG GLU A 4 14.043 -1.409 0.204 1.00 0.00 C ATOM 47 CD GLU A 4 14.054 -0.059 -0.535 1.00 0.00 C ATOM 48 OE1 GLU A 4 13.455 0.036 -1.598 1.00 0.00 O ATOM 49 OE2 GLU A 4 14.657 0.862 -0.015 1.00 0.00 O ATOM 0 H GLU A 4 13.026 -1.700 -2.617 1.00 0.00 H new ATOM 0 HA GLU A 4 13.796 -4.401 -1.522 1.00 0.00 H new ATOM 0 HB2 GLU A 4 15.217 -3.205 -0.115 1.00 0.00 H new ATOM 0 HB3 GLU A 4 15.227 -2.102 -1.476 1.00 0.00 H new ATOM 0 HG2 GLU A 4 13.027 -1.648 0.519 1.00 0.00 H new ATOM 0 HG3 GLU A 4 14.649 -1.339 1.108 1.00 0.00 H new ATOM 56 N ILE A 5 11.225 -2.568 -0.709 1.00 0.00 N ATOM 57 CA ILE A 5 9.952 -2.591 0.101 1.00 0.00 C ATOM 58 C ILE A 5 9.009 -3.710 -0.407 1.00 0.00 C ATOM 59 O ILE A 5 8.092 -3.477 -1.176 1.00 0.00 O ATOM 60 CB ILE A 5 9.246 -1.211 0.047 1.00 0.00 C ATOM 61 CG1 ILE A 5 9.045 -0.732 -1.415 1.00 0.00 C ATOM 62 CG2 ILE A 5 10.084 -0.176 0.814 1.00 0.00 C ATOM 63 CD1 ILE A 5 7.550 -0.553 -1.710 1.00 0.00 C ATOM 0 H ILE A 5 11.277 -1.813 -1.393 1.00 0.00 H new ATOM 0 HA ILE A 5 10.206 -2.802 1.140 1.00 0.00 H new ATOM 0 HB ILE A 5 8.264 -1.315 0.508 1.00 0.00 H new ATOM 0 HG12 ILE A 5 9.570 0.210 -1.573 1.00 0.00 H new ATOM 0 HG13 ILE A 5 9.476 -1.457 -2.106 1.00 0.00 H new ATOM 0 HG21 ILE A 5 9.588 0.794 0.776 1.00 0.00 H new ATOM 0 HG22 ILE A 5 10.188 -0.490 1.853 1.00 0.00 H new ATOM 0 HG23 ILE A 5 11.071 -0.097 0.358 1.00 0.00 H new ATOM 0 HD11 ILE A 5 7.420 -0.217 -2.739 1.00 0.00 H new ATOM 0 HD12 ILE A 5 7.035 -1.504 -1.571 1.00 0.00 H new ATOM 0 HD13 ILE A 5 7.131 0.189 -1.030 1.00 0.00 H new ATOM 75 N GLN A 6 9.241 -4.926 0.042 1.00 0.00 N ATOM 76 CA GLN A 6 8.385 -6.093 -0.377 1.00 0.00 C ATOM 77 C GLN A 6 7.233 -6.244 0.613 1.00 0.00 C ATOM 78 O GLN A 6 6.083 -6.105 0.241 1.00 0.00 O ATOM 79 CB GLN A 6 9.226 -7.381 -0.400 1.00 0.00 C ATOM 80 CG GLN A 6 9.642 -7.703 -1.836 1.00 0.00 C ATOM 81 CD GLN A 6 8.936 -8.980 -2.311 1.00 0.00 C ATOM 82 OE1 GLN A 6 9.537 -10.033 -2.363 1.00 0.00 O ATOM 83 NE2 GLN A 6 7.678 -8.936 -2.661 1.00 0.00 N ATOM 0 H GLN A 6 9.994 -5.163 0.687 1.00 0.00 H new ATOM 0 HA GLN A 6 7.990 -5.916 -1.377 1.00 0.00 H new ATOM 0 HB2 GLN A 6 10.110 -7.260 0.226 1.00 0.00 H new ATOM 0 HB3 GLN A 6 8.652 -8.209 0.016 1.00 0.00 H new ATOM 0 HG2 GLN A 6 9.388 -6.871 -2.493 1.00 0.00 H new ATOM 0 HG3 GLN A 6 10.723 -7.833 -1.890 1.00 0.00 H new ATOM 0 HE21 GLN A 6 7.168 -8.054 -2.619 1.00 0.00 H new ATOM 0 HE22 GLN A 6 7.206 -9.784 -2.976 1.00 0.00 H new ATOM 92 N LEU A 7 7.539 -6.504 1.875 1.00 0.00 N ATOM 93 CA LEU A 7 6.465 -6.637 2.928 1.00 0.00 C ATOM 94 C LEU A 7 5.627 -5.339 2.970 1.00 0.00 C ATOM 95 O LEU A 7 4.425 -5.387 3.146 1.00 0.00 O ATOM 96 CB LEU A 7 7.109 -6.880 4.306 1.00 0.00 C ATOM 97 CG LEU A 7 7.266 -8.388 4.554 1.00 0.00 C ATOM 98 CD1 LEU A 7 8.594 -8.880 3.965 1.00 0.00 C ATOM 99 CD2 LEU A 7 7.250 -8.662 6.062 1.00 0.00 C ATOM 0 H LEU A 7 8.491 -6.630 2.220 1.00 0.00 H new ATOM 0 HA LEU A 7 5.821 -7.481 2.682 1.00 0.00 H new ATOM 0 HB2 LEU A 7 8.083 -6.392 4.353 1.00 0.00 H new ATOM 0 HB3 LEU A 7 6.492 -6.437 5.088 1.00 0.00 H new ATOM 0 HG LEU A 7 6.442 -8.916 4.074 1.00 0.00 H new ATOM 0 HD11 LEU A 7 8.698 -9.950 4.145 1.00 0.00 H new ATOM 0 HD12 LEU A 7 8.609 -8.689 2.892 1.00 0.00 H new ATOM 0 HD13 LEU A 7 9.421 -8.351 4.439 1.00 0.00 H new ATOM 0 HD21 LEU A 7 7.361 -9.732 6.239 1.00 0.00 H new ATOM 0 HD22 LEU A 7 8.073 -8.128 6.538 1.00 0.00 H new ATOM 0 HD23 LEU A 7 6.304 -8.321 6.484 1.00 0.00 H new ATOM 111 N MET A 8 6.269 -4.190 2.772 1.00 0.00 N ATOM 112 CA MET A 8 5.553 -2.867 2.758 1.00 0.00 C ATOM 113 C MET A 8 4.474 -2.871 1.658 1.00 0.00 C ATOM 114 O MET A 8 3.310 -2.642 1.942 1.00 0.00 O ATOM 115 CB MET A 8 6.566 -1.749 2.460 1.00 0.00 C ATOM 116 CG MET A 8 7.317 -1.353 3.739 1.00 0.00 C ATOM 117 SD MET A 8 8.920 -2.198 3.791 1.00 0.00 S ATOM 118 CE MET A 8 8.537 -3.349 5.136 1.00 0.00 C ATOM 0 H MET A 8 7.275 -4.123 2.618 1.00 0.00 H new ATOM 0 HA MET A 8 5.084 -2.700 3.728 1.00 0.00 H new ATOM 0 HB2 MET A 8 7.275 -2.084 1.703 1.00 0.00 H new ATOM 0 HB3 MET A 8 6.049 -0.881 2.050 1.00 0.00 H new ATOM 0 HG2 MET A 8 7.463 -0.273 3.767 1.00 0.00 H new ATOM 0 HG3 MET A 8 6.727 -1.618 4.616 1.00 0.00 H new ATOM 0 HE1 MET A 8 9.148 -4.246 5.032 1.00 0.00 H new ATOM 0 HE2 MET A 8 8.750 -2.874 6.093 1.00 0.00 H new ATOM 0 HE3 MET A 8 7.482 -3.621 5.093 1.00 0.00 H new ATOM 128 N HIS A 9 4.860 -3.144 0.412 1.00 0.00 N ATOM 129 CA HIS A 9 3.868 -3.176 -0.721 1.00 0.00 C ATOM 130 C HIS A 9 2.861 -4.337 -0.528 1.00 0.00 C ATOM 131 O HIS A 9 1.686 -4.185 -0.818 1.00 0.00 O ATOM 132 CB HIS A 9 4.623 -3.256 -2.084 1.00 0.00 C ATOM 133 CG HIS A 9 4.907 -4.667 -2.556 1.00 0.00 C ATOM 134 ND1 HIS A 9 3.909 -5.534 -2.986 1.00 0.00 N ATOM 135 CD2 HIS A 9 6.079 -5.345 -2.716 1.00 0.00 C ATOM 136 CE1 HIS A 9 4.505 -6.673 -3.375 1.00 0.00 C ATOM 137 NE2 HIS A 9 5.829 -6.611 -3.231 1.00 0.00 N ATOM 0 H HIS A 9 5.823 -3.345 0.141 1.00 0.00 H new ATOM 0 HA HIS A 9 3.286 -2.254 -0.725 1.00 0.00 H new ATOM 0 HB2 HIS A 9 4.033 -2.743 -2.844 1.00 0.00 H new ATOM 0 HB3 HIS A 9 5.567 -2.718 -1.996 1.00 0.00 H new ATOM 0 HD1 HIS A 9 2.908 -5.341 -3.003 1.00 0.00 H new ATOM 0 HD2 HIS A 9 7.058 -4.955 -2.478 1.00 0.00 H new ATOM 0 HE1 HIS A 9 3.977 -7.534 -3.758 1.00 0.00 H new ATOM 145 N ASN A 10 3.324 -5.482 -0.038 1.00 0.00 N ATOM 146 CA ASN A 10 2.424 -6.671 0.196 1.00 0.00 C ATOM 147 C ASN A 10 1.262 -6.299 1.145 1.00 0.00 C ATOM 148 O ASN A 10 0.145 -6.747 0.951 1.00 0.00 O ATOM 149 CB ASN A 10 3.237 -7.821 0.816 1.00 0.00 C ATOM 150 CG ASN A 10 3.716 -8.773 -0.286 1.00 0.00 C ATOM 151 OD1 ASN A 10 3.031 -9.716 -0.626 1.00 0.00 O ATOM 152 ND2 ASN A 10 4.867 -8.570 -0.866 1.00 0.00 N ATOM 0 H ASN A 10 4.301 -5.639 0.211 1.00 0.00 H new ATOM 0 HA ASN A 10 2.009 -6.984 -0.762 1.00 0.00 H new ATOM 0 HB2 ASN A 10 4.092 -7.421 1.361 1.00 0.00 H new ATOM 0 HB3 ASN A 10 2.625 -8.363 1.537 1.00 0.00 H new ATOM 0 HD21 ASN A 10 5.186 -9.202 -1.600 1.00 0.00 H new ATOM 0 HD22 ASN A 10 5.447 -7.780 -0.585 1.00 0.00 H new ATOM 159 N LEU A 11 1.518 -5.478 2.157 1.00 0.00 N ATOM 160 CA LEU A 11 0.432 -5.063 3.115 1.00 0.00 C ATOM 161 C LEU A 11 -0.467 -4.018 2.437 1.00 0.00 C ATOM 162 O LEU A 11 -1.661 -4.227 2.287 1.00 0.00 O ATOM 163 CB LEU A 11 1.046 -4.452 4.390 1.00 0.00 C ATOM 164 CG LEU A 11 1.986 -5.459 5.059 1.00 0.00 C ATOM 165 CD1 LEU A 11 3.034 -4.718 5.895 1.00 0.00 C ATOM 166 CD2 LEU A 11 1.179 -6.397 5.961 1.00 0.00 C ATOM 0 H LEU A 11 2.436 -5.080 2.356 1.00 0.00 H new ATOM 0 HA LEU A 11 -0.153 -5.941 3.389 1.00 0.00 H new ATOM 0 HB2 LEU A 11 1.593 -3.543 4.139 1.00 0.00 H new ATOM 0 HB3 LEU A 11 0.254 -4.166 5.083 1.00 0.00 H new ATOM 0 HG LEU A 11 2.490 -6.043 4.289 1.00 0.00 H new ATOM 0 HD11 LEU A 11 3.699 -5.440 6.368 1.00 0.00 H new ATOM 0 HD12 LEU A 11 3.614 -4.059 5.250 1.00 0.00 H new ATOM 0 HD13 LEU A 11 2.535 -4.127 6.663 1.00 0.00 H new ATOM 0 HD21 LEU A 11 1.851 -7.112 6.436 1.00 0.00 H new ATOM 0 HD22 LEU A 11 0.669 -5.814 6.728 1.00 0.00 H new ATOM 0 HD23 LEU A 11 0.442 -6.933 5.362 1.00 0.00 H new ATOM 178 N GLY A 12 0.108 -2.899 2.026 1.00 0.00 N ATOM 179 CA GLY A 12 -0.686 -1.819 1.343 1.00 0.00 C ATOM 180 C GLY A 12 -1.237 -0.813 2.367 1.00 0.00 C ATOM 181 O GLY A 12 -1.072 0.373 2.197 1.00 0.00 O ATOM 0 H GLY A 12 1.100 -2.691 2.137 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.056 -1.300 0.620 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.510 -2.265 0.786 1.00 0.00 H new ATOM 185 N LYS A 13 -1.884 -1.272 3.428 1.00 0.00 N ATOM 186 CA LYS A 13 -2.437 -0.326 4.474 1.00 0.00 C ATOM 187 C LYS A 13 -1.298 0.493 5.141 1.00 0.00 C ATOM 188 O LYS A 13 -1.522 1.598 5.604 1.00 0.00 O ATOM 189 CB LYS A 13 -3.200 -1.135 5.543 1.00 0.00 C ATOM 190 CG LYS A 13 -4.719 -0.862 5.455 1.00 0.00 C ATOM 191 CD LYS A 13 -5.262 -1.112 4.030 1.00 0.00 C ATOM 192 CE LYS A 13 -5.086 -2.587 3.629 1.00 0.00 C ATOM 193 NZ LYS A 13 -6.190 -3.004 2.708 1.00 0.00 N ATOM 0 H LYS A 13 -2.053 -2.260 3.615 1.00 0.00 H new ATOM 0 HA LYS A 13 -3.117 0.374 3.988 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -3.008 -2.199 5.406 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -2.835 -0.871 6.535 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -5.246 -1.502 6.163 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -4.921 0.169 5.746 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -6.317 -0.842 3.985 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -4.739 -0.472 3.319 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -4.122 -2.727 3.140 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -5.087 -3.217 4.519 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -6.226 -4.042 2.657 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -7.097 -2.643 3.067 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -6.015 -2.617 1.759 1.00 0.00 H new ATOM 207 N HIS A 14 -0.087 -0.042 5.167 1.00 0.00 N ATOM 208 CA HIS A 14 1.094 0.671 5.770 1.00 0.00 C ATOM 209 C HIS A 14 2.344 0.280 4.970 1.00 0.00 C ATOM 210 O HIS A 14 2.709 -0.886 4.894 1.00 0.00 O ATOM 211 CB HIS A 14 1.290 0.316 7.267 1.00 0.00 C ATOM 212 CG HIS A 14 0.852 -1.102 7.590 1.00 0.00 C ATOM 213 ND1 HIS A 14 0.323 -1.449 8.823 1.00 0.00 N ATOM 214 CD2 HIS A 14 0.860 -2.260 6.851 1.00 0.00 C ATOM 215 CE1 HIS A 14 0.039 -2.764 8.788 1.00 0.00 C ATOM 216 NE2 HIS A 14 0.347 -3.307 7.608 1.00 0.00 N ATOM 0 H HIS A 14 0.132 -0.963 4.786 1.00 0.00 H new ATOM 0 HA HIS A 14 0.918 1.746 5.721 1.00 0.00 H new ATOM 0 HB2 HIS A 14 2.340 0.438 7.532 1.00 0.00 H new ATOM 0 HB3 HIS A 14 0.724 1.017 7.881 1.00 0.00 H new ATOM 0 HD1 HIS A 14 0.176 -0.822 9.614 1.00 0.00 H new ATOM 0 HD2 HIS A 14 1.212 -2.344 5.834 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -0.387 -3.314 9.615 1.00 0.00 H new ATOM 224 N LEU A 15 2.972 1.242 4.336 1.00 0.00 N ATOM 225 CA LEU A 15 4.179 0.941 3.487 1.00 0.00 C ATOM 226 C LEU A 15 5.246 2.028 3.714 1.00 0.00 C ATOM 227 O LEU A 15 6.215 1.783 4.412 1.00 0.00 O ATOM 228 CB LEU A 15 3.788 0.848 1.978 1.00 0.00 C ATOM 229 CG LEU A 15 2.323 0.425 1.796 1.00 0.00 C ATOM 230 CD1 LEU A 15 1.418 1.651 1.874 1.00 0.00 C ATOM 231 CD2 LEU A 15 2.138 -0.264 0.442 1.00 0.00 C ATOM 0 H LEU A 15 2.703 2.226 4.367 1.00 0.00 H new ATOM 0 HA LEU A 15 4.589 -0.026 3.779 1.00 0.00 H new ATOM 0 HB2 LEU A 15 3.950 1.814 1.500 1.00 0.00 H new ATOM 0 HB3 LEU A 15 4.439 0.131 1.477 1.00 0.00 H new ATOM 0 HG LEU A 15 2.057 -0.273 2.590 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.380 1.346 1.744 1.00 0.00 H new ATOM 0 HD12 LEU A 15 1.537 2.130 2.846 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.690 2.355 1.087 1.00 0.00 H new ATOM 0 HD21 LEU A 15 1.096 -0.560 0.324 1.00 0.00 H new ATOM 0 HD22 LEU A 15 2.413 0.424 -0.357 1.00 0.00 H new ATOM 0 HD23 LEU A 15 2.774 -1.148 0.394 1.00 0.00 H new ATOM 243 N ASN A 16 5.075 3.224 3.150 1.00 0.00 N ATOM 244 CA ASN A 16 6.098 4.325 3.358 1.00 0.00 C ATOM 245 C ASN A 16 5.604 5.694 2.789 1.00 0.00 C ATOM 246 O ASN A 16 5.115 6.516 3.546 1.00 0.00 O ATOM 247 CB ASN A 16 7.457 3.880 2.737 1.00 0.00 C ATOM 248 CG ASN A 16 8.374 5.073 2.422 1.00 0.00 C ATOM 249 OD1 ASN A 16 8.704 5.311 1.182 1.00 0.00 O flip ATOM 250 ND2 ASN A 16 8.787 5.794 3.308 1.00 0.00 N flip ATOM 0 H ASN A 16 4.281 3.479 2.563 1.00 0.00 H new ATOM 0 HA ASN A 16 6.239 4.485 4.427 1.00 0.00 H new ATOM 0 HB2 ASN A 16 7.965 3.206 3.427 1.00 0.00 H new ATOM 0 HB3 ASN A 16 7.269 3.318 1.822 1.00 0.00 H new ATOM 0 HD21 ASN A 16 8.530 5.609 4.278 1.00 0.00 H new ATOM 0 HD22 ASN A 16 9.391 6.584 3.082 1.00 0.00 H new ATOM 257 N SER A 17 5.754 5.959 1.489 1.00 0.00 N ATOM 258 CA SER A 17 5.329 7.291 0.911 1.00 0.00 C ATOM 259 C SER A 17 4.674 7.082 -0.463 1.00 0.00 C ATOM 260 O SER A 17 3.470 7.200 -0.575 1.00 0.00 O ATOM 261 CB SER A 17 6.554 8.209 0.783 1.00 0.00 C ATOM 262 OG SER A 17 6.979 8.613 2.080 1.00 0.00 O ATOM 0 H SER A 17 6.152 5.308 0.812 1.00 0.00 H new ATOM 0 HA SER A 17 4.602 7.758 1.575 1.00 0.00 H new ATOM 0 HB2 SER A 17 7.362 7.687 0.270 1.00 0.00 H new ATOM 0 HB3 SER A 17 6.306 9.083 0.181 1.00 0.00 H new ATOM 0 HG SER A 17 7.762 9.197 2.001 1.00 0.00 H new ATOM 268 N MET A 18 5.440 6.731 -1.499 1.00 0.00 N ATOM 269 CA MET A 18 4.817 6.460 -2.850 1.00 0.00 C ATOM 270 C MET A 18 4.054 5.129 -2.737 1.00 0.00 C ATOM 271 O MET A 18 2.918 5.020 -3.147 1.00 0.00 O ATOM 272 CB MET A 18 5.882 6.378 -3.943 1.00 0.00 C ATOM 273 CG MET A 18 5.230 6.759 -5.274 1.00 0.00 C ATOM 274 SD MET A 18 6.365 6.398 -6.639 1.00 0.00 S ATOM 275 CE MET A 18 6.975 8.083 -6.892 1.00 0.00 C ATOM 0 H MET A 18 6.454 6.624 -1.461 1.00 0.00 H new ATOM 0 HA MET A 18 4.144 7.272 -3.126 1.00 0.00 H new ATOM 0 HB2 MET A 18 6.710 7.051 -3.719 1.00 0.00 H new ATOM 0 HB3 MET A 18 6.295 5.371 -3.996 1.00 0.00 H new ATOM 0 HG2 MET A 18 4.300 6.205 -5.406 1.00 0.00 H new ATOM 0 HG3 MET A 18 4.973 7.818 -5.273 1.00 0.00 H new ATOM 0 HE1 MET A 18 7.701 8.089 -7.705 1.00 0.00 H new ATOM 0 HE2 MET A 18 6.141 8.738 -7.146 1.00 0.00 H new ATOM 0 HE3 MET A 18 7.451 8.439 -5.978 1.00 0.00 H new ATOM 285 N GLU A 19 4.661 4.154 -2.085 1.00 0.00 N ATOM 286 CA GLU A 19 3.970 2.844 -1.795 1.00 0.00 C ATOM 287 C GLU A 19 2.712 3.172 -0.931 1.00 0.00 C ATOM 288 O GLU A 19 1.678 2.544 -1.064 1.00 0.00 O ATOM 289 CB GLU A 19 4.920 1.873 -1.033 1.00 0.00 C ATOM 290 CG GLU A 19 5.796 2.621 0.006 1.00 0.00 C ATOM 291 CD GLU A 19 7.213 2.828 -0.540 1.00 0.00 C ATOM 292 OE1 GLU A 19 7.408 3.764 -1.299 1.00 0.00 O ATOM 293 OE2 GLU A 19 8.086 2.076 -0.156 1.00 0.00 O ATOM 0 H GLU A 19 5.618 4.211 -1.737 1.00 0.00 H new ATOM 0 HA GLU A 19 3.684 2.348 -2.723 1.00 0.00 H new ATOM 0 HB2 GLU A 19 4.329 1.109 -0.528 1.00 0.00 H new ATOM 0 HB3 GLU A 19 5.563 1.358 -1.747 1.00 0.00 H new ATOM 0 HG2 GLU A 19 5.346 3.585 0.243 1.00 0.00 H new ATOM 0 HG3 GLU A 19 5.837 2.051 0.934 1.00 0.00 H new ATOM 300 N ARG A 20 2.802 4.226 -0.110 1.00 0.00 N ATOM 301 CA ARG A 20 1.652 4.722 0.729 1.00 0.00 C ATOM 302 C ARG A 20 0.919 5.884 -0.032 1.00 0.00 C ATOM 303 O ARG A 20 0.347 6.784 0.567 1.00 0.00 O ATOM 304 CB ARG A 20 2.243 5.265 2.031 1.00 0.00 C ATOM 305 CG ARG A 20 1.557 4.661 3.267 1.00 0.00 C ATOM 306 CD ARG A 20 0.352 5.510 3.672 1.00 0.00 C ATOM 307 NE ARG A 20 0.809 6.832 4.209 1.00 0.00 N ATOM 308 CZ ARG A 20 0.751 7.909 3.462 1.00 0.00 C ATOM 309 NH1 ARG A 20 -0.412 8.382 3.083 1.00 0.00 N ATOM 310 NH2 ARG A 20 1.860 8.505 3.091 1.00 0.00 N ATOM 0 H ARG A 20 3.657 4.770 0.006 1.00 0.00 H new ATOM 0 HA ARG A 20 0.939 3.922 0.927 1.00 0.00 H new ATOM 0 HB2 ARG A 20 3.310 5.046 2.065 1.00 0.00 H new ATOM 0 HB3 ARG A 20 2.140 6.350 2.052 1.00 0.00 H new ATOM 0 HG2 ARG A 20 1.237 3.642 3.052 1.00 0.00 H new ATOM 0 HG3 ARG A 20 2.265 4.605 4.094 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -0.299 5.664 2.812 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -0.235 4.986 4.426 1.00 0.00 H new ATOM 0 HE ARG A 20 1.168 6.895 5.162 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -1.271 7.913 3.369 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -0.457 9.219 2.502 1.00 0.00 H new ATOM 0 HH21 ARG A 20 2.763 8.131 3.383 1.00 0.00 H new ATOM 0 HH22 ARG A 20 1.819 9.343 2.510 1.00 0.00 H new ATOM 324 N VAL A 21 0.900 5.809 -1.344 1.00 0.00 N ATOM 325 CA VAL A 21 0.175 6.804 -2.221 1.00 0.00 C ATOM 326 C VAL A 21 -0.722 6.022 -3.226 1.00 0.00 C ATOM 327 O VAL A 21 -1.827 6.436 -3.519 1.00 0.00 O ATOM 328 CB VAL A 21 1.184 7.754 -2.945 1.00 0.00 C ATOM 329 CG1 VAL A 21 1.548 7.283 -4.363 1.00 0.00 C ATOM 330 CG2 VAL A 21 0.550 9.139 -3.048 1.00 0.00 C ATOM 0 H VAL A 21 1.374 5.073 -1.867 1.00 0.00 H new ATOM 0 HA VAL A 21 -0.461 7.444 -1.609 1.00 0.00 H new ATOM 0 HB VAL A 21 2.102 7.761 -2.358 1.00 0.00 H new ATOM 0 HG11 VAL A 21 2.251 7.985 -4.810 1.00 0.00 H new ATOM 0 HG12 VAL A 21 2.005 6.295 -4.312 1.00 0.00 H new ATOM 0 HG13 VAL A 21 0.646 7.235 -4.973 1.00 0.00 H new ATOM 0 HG21 VAL A 21 1.239 9.818 -3.551 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -0.376 9.074 -3.619 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.334 9.516 -2.048 1.00 0.00 H new ATOM 340 N GLU A 22 -0.252 4.887 -3.728 1.00 0.00 N ATOM 341 CA GLU A 22 -1.050 4.044 -4.671 1.00 0.00 C ATOM 342 C GLU A 22 -2.035 3.174 -3.864 1.00 0.00 C ATOM 343 O GLU A 22 -3.168 2.977 -4.264 1.00 0.00 O ATOM 344 CB GLU A 22 -0.086 3.132 -5.430 1.00 0.00 C ATOM 345 CG GLU A 22 0.111 3.643 -6.866 1.00 0.00 C ATOM 346 CD GLU A 22 0.819 5.008 -6.849 1.00 0.00 C ATOM 347 OE1 GLU A 22 2.036 5.024 -6.754 1.00 0.00 O ATOM 348 OE2 GLU A 22 0.129 6.012 -6.927 1.00 0.00 O ATOM 0 H GLU A 22 0.672 4.512 -3.512 1.00 0.00 H new ATOM 0 HA GLU A 22 -1.605 4.675 -5.365 1.00 0.00 H new ATOM 0 HB2 GLU A 22 0.874 3.096 -4.914 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.476 2.114 -5.449 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.700 2.926 -7.438 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -0.854 3.732 -7.364 1.00 0.00 H new ATOM 355 N TRP A 23 -1.582 2.672 -2.719 1.00 0.00 N ATOM 356 CA TRP A 23 -2.421 1.820 -1.789 1.00 0.00 C ATOM 357 C TRP A 23 -3.808 2.476 -1.528 1.00 0.00 C ATOM 358 O TRP A 23 -4.816 1.804 -1.420 1.00 0.00 O ATOM 359 CB TRP A 23 -1.626 1.710 -0.448 1.00 0.00 C ATOM 360 CG TRP A 23 -1.821 2.934 0.406 1.00 0.00 C ATOM 361 CD1 TRP A 23 -1.295 4.111 0.153 1.00 0.00 C ATOM 362 CD2 TRP A 23 -2.631 3.112 1.585 1.00 0.00 C ATOM 363 NE1 TRP A 23 -1.711 5.009 1.121 1.00 0.00 N ATOM 364 CE2 TRP A 23 -2.513 4.421 2.047 1.00 0.00 C ATOM 365 CE3 TRP A 23 -3.413 2.252 2.279 1.00 0.00 C ATOM 366 CZ2 TRP A 23 -3.167 4.860 3.196 1.00 0.00 C ATOM 367 CZ3 TRP A 23 -4.088 2.647 3.443 1.00 0.00 C ATOM 368 CH2 TRP A 23 -3.955 3.959 3.912 1.00 0.00 C ATOM 0 H TRP A 23 -0.631 2.826 -2.383 1.00 0.00 H new ATOM 0 HA TRP A 23 -2.605 0.841 -2.231 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -1.953 0.826 0.100 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -0.565 1.578 -0.661 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -0.643 4.341 -0.677 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.447 5.994 1.137 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -3.520 1.236 1.927 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -3.065 5.883 3.527 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -4.708 1.941 3.976 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -4.456 4.270 4.817 1.00 0.00 H new ATOM 379 N LEU A 24 -3.804 3.788 -1.389 1.00 0.00 N ATOM 380 CA LEU A 24 -5.008 4.585 -1.084 1.00 0.00 C ATOM 381 C LEU A 24 -5.861 4.793 -2.332 1.00 0.00 C ATOM 382 O LEU A 24 -7.077 4.855 -2.227 1.00 0.00 O ATOM 383 CB LEU A 24 -4.553 5.896 -0.422 1.00 0.00 C ATOM 384 CG LEU A 24 -4.069 6.927 -1.461 1.00 0.00 C ATOM 385 CD1 LEU A 24 -5.255 7.730 -2.022 1.00 0.00 C ATOM 386 CD2 LEU A 24 -3.075 7.883 -0.802 1.00 0.00 C ATOM 0 H LEU A 24 -2.959 4.351 -1.483 1.00 0.00 H new ATOM 0 HA LEU A 24 -5.658 4.057 -0.386 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -5.378 6.318 0.152 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -3.749 5.686 0.283 1.00 0.00 H new ATOM 0 HG LEU A 24 -3.587 6.396 -2.282 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -4.892 8.452 -2.753 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -5.960 7.051 -2.501 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -5.755 8.257 -1.209 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.731 8.613 -1.535 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -3.561 8.400 0.025 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.222 7.318 -0.425 1.00 0.00 H new ATOM 398 N ARG A 25 -5.254 4.827 -3.511 1.00 0.00 N ATOM 399 CA ARG A 25 -6.060 4.934 -4.765 1.00 0.00 C ATOM 400 C ARG A 25 -6.965 3.666 -4.852 1.00 0.00 C ATOM 401 O ARG A 25 -8.069 3.723 -5.363 1.00 0.00 O ATOM 402 CB ARG A 25 -5.126 5.020 -5.985 1.00 0.00 C ATOM 403 CG ARG A 25 -4.651 6.471 -6.168 1.00 0.00 C ATOM 404 CD ARG A 25 -3.241 6.494 -6.774 1.00 0.00 C ATOM 405 NE ARG A 25 -3.317 6.227 -8.245 1.00 0.00 N ATOM 406 CZ ARG A 25 -2.566 5.300 -8.785 1.00 0.00 C ATOM 407 NH1 ARG A 25 -2.910 4.040 -8.681 1.00 0.00 N ATOM 408 NH2 ARG A 25 -1.476 5.638 -9.430 1.00 0.00 N ATOM 0 H ARG A 25 -4.244 4.785 -3.647 1.00 0.00 H new ATOM 0 HA ARG A 25 -6.675 5.834 -4.755 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -4.269 4.361 -5.847 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -5.648 4.682 -6.880 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -5.342 7.009 -6.817 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -4.650 6.985 -5.207 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -2.774 7.462 -6.595 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -2.615 5.744 -6.291 1.00 0.00 H new ATOM 0 HE ARG A 25 -3.955 6.768 -8.828 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -3.761 3.783 -8.180 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -2.327 3.316 -9.101 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -1.215 6.621 -9.510 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -0.889 4.918 -9.852 1.00 0.00 H new ATOM 422 N LYS A 26 -6.500 2.536 -4.293 1.00 0.00 N ATOM 423 CA LYS A 26 -7.304 1.265 -4.259 1.00 0.00 C ATOM 424 C LYS A 26 -7.824 0.971 -2.811 1.00 0.00 C ATOM 425 O LYS A 26 -8.383 -0.087 -2.570 1.00 0.00 O ATOM 426 CB LYS A 26 -6.414 0.102 -4.737 1.00 0.00 C ATOM 427 CG LYS A 26 -6.671 -0.172 -6.224 1.00 0.00 C ATOM 428 CD LYS A 26 -7.833 -1.169 -6.378 1.00 0.00 C ATOM 429 CE LYS A 26 -7.457 -2.260 -7.391 1.00 0.00 C ATOM 430 NZ LYS A 26 -6.616 -3.305 -6.727 1.00 0.00 N ATOM 0 H LYS A 26 -5.581 2.459 -3.857 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.168 1.373 -4.914 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.364 0.347 -4.579 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.624 -0.793 -4.151 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -6.908 0.759 -6.739 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.771 -0.574 -6.690 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -8.066 -1.621 -5.414 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -8.730 -0.646 -6.710 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -8.359 -2.714 -7.801 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.913 -1.820 -8.227 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.118 -3.861 -7.451 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -5.921 -2.847 -6.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -7.224 -3.934 -6.164 1.00 0.00 H new ATOM 444 N LYS A 27 -7.669 1.903 -1.856 1.00 0.00 N ATOM 445 CA LYS A 27 -8.176 1.693 -0.437 1.00 0.00 C ATOM 446 C LYS A 27 -9.702 1.453 -0.471 1.00 0.00 C ATOM 447 O LYS A 27 -10.213 0.598 0.234 1.00 0.00 O ATOM 448 CB LYS A 27 -7.909 2.952 0.420 1.00 0.00 C ATOM 449 CG LYS A 27 -6.567 2.854 1.186 1.00 0.00 C ATOM 450 CD LYS A 27 -6.174 4.185 1.897 1.00 0.00 C ATOM 451 CE LYS A 27 -7.116 5.375 1.614 1.00 0.00 C ATOM 452 NZ LYS A 27 -8.422 5.222 2.341 1.00 0.00 N ATOM 0 H LYS A 27 -7.210 2.801 -2.009 1.00 0.00 H new ATOM 0 HA LYS A 27 -7.658 0.836 -0.006 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -7.897 3.833 -0.222 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -8.724 3.087 1.131 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -6.636 2.058 1.928 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -5.777 2.573 0.490 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -6.145 4.011 2.973 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -5.164 4.459 1.591 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -6.634 6.304 1.919 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -7.300 5.449 0.542 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -9.203 5.214 1.654 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -8.420 4.329 2.873 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -8.548 6.017 2.999 1.00 0.00 H new ATOM 466 N LEU A 28 -10.420 2.206 -1.305 1.00 0.00 N ATOM 467 CA LEU A 28 -11.916 2.049 -1.436 1.00 0.00 C ATOM 468 C LEU A 28 -12.264 0.627 -1.928 1.00 0.00 C ATOM 469 O LEU A 28 -13.273 0.074 -1.529 1.00 0.00 O ATOM 470 CB LEU A 28 -12.459 3.082 -2.438 1.00 0.00 C ATOM 471 CG LEU A 28 -12.561 4.464 -1.768 1.00 0.00 C ATOM 472 CD1 LEU A 28 -11.422 5.365 -2.255 1.00 0.00 C ATOM 473 CD2 LEU A 28 -13.904 5.108 -2.127 1.00 0.00 C ATOM 0 H LEU A 28 -10.020 2.929 -1.904 1.00 0.00 H new ATOM 0 HA LEU A 28 -12.372 2.210 -0.459 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -11.803 3.138 -3.307 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -13.439 2.770 -2.798 1.00 0.00 H new ATOM 0 HG LEU A 28 -12.488 4.343 -0.687 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -11.501 6.341 -1.777 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -10.464 4.911 -1.999 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -11.489 5.484 -3.336 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -13.977 6.087 -1.653 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -13.975 5.223 -3.209 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -14.717 4.473 -1.775 1.00 0.00 H new ATOM 485 N GLN A 29 -11.420 0.034 -2.772 1.00 0.00 N ATOM 486 CA GLN A 29 -11.658 -1.365 -3.283 1.00 0.00 C ATOM 487 C GLN A 29 -11.778 -2.347 -2.092 1.00 0.00 C ATOM 488 O GLN A 29 -12.619 -3.230 -2.105 1.00 0.00 O ATOM 489 CB GLN A 29 -10.477 -1.775 -4.183 1.00 0.00 C ATOM 490 CG GLN A 29 -10.780 -3.100 -4.900 1.00 0.00 C ATOM 491 CD GLN A 29 -9.657 -4.114 -4.629 1.00 0.00 C ATOM 492 OE1 GLN A 29 -8.952 -4.503 -5.536 1.00 0.00 O ATOM 493 NE2 GLN A 29 -9.457 -4.565 -3.417 1.00 0.00 N ATOM 0 H GLN A 29 -10.570 0.472 -3.127 1.00 0.00 H new ATOM 0 HA GLN A 29 -12.585 -1.395 -3.856 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -10.284 -0.993 -4.918 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -9.573 -1.878 -3.582 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -11.733 -3.500 -4.555 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -10.876 -2.929 -5.972 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -10.046 -4.242 -2.649 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -8.712 -5.239 -3.240 1.00 0.00 H new ATOM 502 N ASP A 30 -10.953 -2.177 -1.063 1.00 0.00 N ATOM 503 CA ASP A 30 -11.012 -3.069 0.150 1.00 0.00 C ATOM 504 C ASP A 30 -12.352 -2.873 0.894 1.00 0.00 C ATOM 505 O ASP A 30 -12.928 -3.835 1.370 1.00 0.00 O ATOM 506 CB ASP A 30 -9.853 -2.720 1.100 1.00 0.00 C ATOM 507 CG ASP A 30 -8.592 -3.478 0.684 1.00 0.00 C ATOM 508 OD1 ASP A 30 -7.865 -2.967 -0.152 1.00 0.00 O ATOM 509 OD2 ASP A 30 -8.369 -4.549 1.218 1.00 0.00 O ATOM 0 H ASP A 30 -10.238 -1.451 -1.019 1.00 0.00 H new ATOM 0 HA ASP A 30 -10.930 -4.107 -0.173 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -9.666 -1.646 1.080 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -10.121 -2.978 2.125 1.00 0.00 H new ATOM 514 N VAL A 31 -12.836 -1.628 0.987 1.00 0.00 N ATOM 515 CA VAL A 31 -14.137 -1.294 1.688 1.00 0.00 C ATOM 516 C VAL A 31 -13.977 -1.500 3.209 1.00 0.00 C ATOM 517 O VAL A 31 -13.776 -0.544 3.937 1.00 0.00 O ATOM 518 CB VAL A 31 -15.311 -2.140 1.124 1.00 0.00 C ATOM 519 CG1 VAL A 31 -16.618 -1.754 1.828 1.00 0.00 C ATOM 520 CG2 VAL A 31 -15.455 -1.880 -0.380 1.00 0.00 C ATOM 0 H VAL A 31 -12.363 -0.815 0.592 1.00 0.00 H new ATOM 0 HA VAL A 31 -14.377 -0.247 1.502 1.00 0.00 H new ATOM 0 HB VAL A 31 -15.103 -3.196 1.298 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -17.437 -2.351 1.427 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -16.523 -1.939 2.898 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -16.824 -0.697 1.659 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -16.279 -2.474 -0.775 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -15.657 -0.822 -0.549 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -14.531 -2.158 -0.887 1.00 0.00 H new ATOM 530 N HIS A 32 -14.030 -2.735 3.680 1.00 0.00 N ATOM 531 CA HIS A 32 -13.846 -3.019 5.145 1.00 0.00 C ATOM 532 C HIS A 32 -12.477 -3.718 5.363 1.00 0.00 C ATOM 533 O HIS A 32 -12.322 -4.524 6.268 1.00 0.00 O ATOM 534 CB HIS A 32 -15.020 -3.891 5.665 1.00 0.00 C ATOM 535 CG HIS A 32 -15.101 -5.217 4.936 1.00 0.00 C ATOM 536 ND1 HIS A 32 -15.764 -5.361 3.726 1.00 0.00 N ATOM 537 CD2 HIS A 32 -14.621 -6.465 5.249 1.00 0.00 C ATOM 538 CE1 HIS A 32 -15.667 -6.652 3.362 1.00 0.00 C ATOM 539 NE2 HIS A 32 -14.981 -7.368 4.255 1.00 0.00 N ATOM 0 H HIS A 32 -14.194 -3.561 3.105 1.00 0.00 H new ATOM 0 HA HIS A 32 -13.849 -2.087 5.710 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -14.895 -4.070 6.733 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -15.958 -3.350 5.541 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -14.050 -6.708 6.133 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -16.093 -7.060 2.457 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -14.767 -8.364 4.217 1.00 0.00 H new ATOM 547 N ASN A 33 -11.485 -3.399 4.523 1.00 0.00 N ATOM 548 CA ASN A 33 -10.113 -4.012 4.624 1.00 0.00 C ATOM 549 C ASN A 33 -10.207 -5.526 4.338 1.00 0.00 C ATOM 550 O ASN A 33 -10.153 -6.346 5.241 1.00 0.00 O ATOM 551 CB ASN A 33 -9.495 -3.734 6.015 1.00 0.00 C ATOM 552 CG ASN A 33 -8.295 -2.795 5.866 1.00 0.00 C ATOM 553 OD1 ASN A 33 -7.167 -3.238 5.840 1.00 0.00 O ATOM 554 ND2 ASN A 33 -8.488 -1.507 5.762 1.00 0.00 N ATOM 0 H ASN A 33 -11.585 -2.726 3.763 1.00 0.00 H new ATOM 0 HA ASN A 33 -9.456 -3.559 3.882 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -10.240 -3.286 6.672 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -9.182 -4.670 6.479 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -7.691 -0.879 5.659 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -9.436 -1.130 5.783 1.00 0.00 H new ATOM 561 N PHE A 34 -10.356 -5.874 3.062 1.00 0.00 N ATOM 562 CA PHE A 34 -10.469 -7.311 2.605 1.00 0.00 C ATOM 563 C PHE A 34 -11.841 -7.892 3.018 1.00 0.00 C ATOM 564 O PHE A 34 -12.012 -8.264 4.173 1.00 0.00 O ATOM 565 CB PHE A 34 -9.305 -8.180 3.156 1.00 0.00 C ATOM 566 CG PHE A 34 -7.965 -7.562 2.797 1.00 0.00 C ATOM 567 CD1 PHE A 34 -7.484 -7.641 1.484 1.00 0.00 C ATOM 568 CD2 PHE A 34 -7.207 -6.909 3.780 1.00 0.00 C ATOM 569 CE1 PHE A 34 -6.249 -7.069 1.155 1.00 0.00 C ATOM 570 CE2 PHE A 34 -5.973 -6.339 3.449 1.00 0.00 C ATOM 571 CZ PHE A 34 -5.494 -6.419 2.137 1.00 0.00 C ATOM 572 OXT PHE A 34 -12.709 -7.943 2.162 1.00 0.00 O ATOM 0 H PHE A 34 -10.405 -5.197 2.301 1.00 0.00 H new ATOM 0 HA PHE A 34 -10.394 -7.329 1.518 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -9.392 -8.271 4.239 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -9.369 -9.188 2.745 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -8.066 -8.143 0.725 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -7.576 -6.846 4.793 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -5.879 -7.130 0.142 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -5.390 -5.837 4.207 1.00 0.00 H new ATOM 0 HZ PHE A 34 -4.541 -5.979 1.882 1.00 0.00 H new TER 582 PHE A 34