USER MOD reduce.3.24.130724 H: found=0, std=0, add=302, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 300 hydrogens (4 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 1 SIN HO2 : A 1 SIN O2 : A 1 SIN C1 :(short bond) USER MOD Set 1.1: A 7 HIS : no HE2:sc= 0.312 K(o=1.1,f=-2.2) USER MOD Set 1.2: A 11 LYS NZ :NH3+ 168:sc= 0.804 (180deg=0) USER MOD Single : A 4 GLN : amide:sc= -0.209 X(o=-0.21,f=0) USER MOD Single : A 6 MET CE :methyl -177:sc= -0.0997 (180deg=-0.121) USER MOD Single : A 8 ASN : amide:sc= 0.24 X(o=0.24,f=0) USER MOD Single : A 12 HIS : no HD1:sc= -0.045 X(o=-0.045,f=-0.047) USER MOD Single : A 14 ASN : amide:sc= -0.788 X(o=-0.79,f=-0.54) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 MET CE :methyl -175:sc= -1.42 (180deg=-1.68) USER MOD Single : A 24 LYS NZ :NH3+ -144:sc= -0.216 (180deg=-0.817) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 GLN : amide:sc= 0.0969 X(o=0.097,f=0) USER MOD Single : A 30 HIS : no HE2:sc= 0.201 K(o=0.2,f=-2.1!) USER MOD Single : A 31 ASN : amide:sc= 0.151 X(o=0.15,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 C1 SIN A 1 -17.962 -4.976 -4.470 1.00 0.00 C HETATM 2 O1 SIN A 1 -18.811 -4.246 -3.993 1.00 0.00 O HETATM 3 O2 SIN A 1 -16.771 -4.729 -4.452 1.00 0.00 O HETATM 4 C2 SIN A 1 -18.419 -6.277 -5.142 1.00 0.00 C HETATM 5 C3 SIN A 1 -18.068 -7.496 -4.259 1.00 0.00 C HETATM 6 C4 SIN A 1 -16.544 -7.738 -4.226 1.00 0.00 C HETATM 7 O3 SIN A 1 -15.959 -7.839 -3.160 1.00 0.00 O HETATM 0 H32 SIN A 1 -18.435 -7.333 -3.246 1.00 0.00 H new HETATM 0 H31 SIN A 1 -18.572 -8.383 -4.642 1.00 0.00 H new HETATM 0 H22 SIN A 1 -19.494 -6.245 -5.316 1.00 0.00 H new HETATM 0 H21 SIN A 1 -17.941 -6.377 -6.117 1.00 0.00 H new ATOM 12 N GLU A 2 -15.909 -7.828 -5.385 1.00 0.00 N ATOM 13 CA GLU A 2 -14.421 -8.064 -5.450 1.00 0.00 C ATOM 14 C GLU A 2 -13.679 -6.878 -6.137 1.00 0.00 C ATOM 15 O GLU A 2 -12.529 -7.017 -6.527 1.00 0.00 O ATOM 16 CB GLU A 2 -14.152 -9.395 -6.201 1.00 0.00 C ATOM 17 CG GLU A 2 -14.368 -9.258 -7.730 1.00 0.00 C ATOM 18 CD GLU A 2 -15.858 -9.364 -8.080 1.00 0.00 C ATOM 19 OE1 GLU A 2 -16.367 -10.473 -8.107 1.00 0.00 O ATOM 20 OE2 GLU A 2 -16.465 -8.329 -8.315 1.00 0.00 O ATOM 0 HA GLU A 2 -14.032 -8.133 -4.434 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -13.129 -9.719 -6.008 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -14.811 -10.170 -5.811 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -13.976 -8.300 -8.073 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -13.811 -10.036 -8.252 1.00 0.00 H new ATOM 27 N ILE A 3 -14.316 -5.720 -6.280 1.00 0.00 N ATOM 28 CA ILE A 3 -13.645 -4.538 -6.935 1.00 0.00 C ATOM 29 C ILE A 3 -13.652 -3.344 -5.958 1.00 0.00 C ATOM 30 O ILE A 3 -12.610 -2.793 -5.646 1.00 0.00 O ATOM 31 CB ILE A 3 -14.398 -4.165 -8.237 1.00 0.00 C ATOM 32 CG1 ILE A 3 -14.457 -5.375 -9.204 1.00 0.00 C ATOM 33 CG2 ILE A 3 -13.707 -2.979 -8.932 1.00 0.00 C ATOM 34 CD1 ILE A 3 -13.049 -5.814 -9.643 1.00 0.00 C ATOM 0 H ILE A 3 -15.272 -5.549 -5.969 1.00 0.00 H new ATOM 0 HA ILE A 3 -12.615 -4.793 -7.185 1.00 0.00 H new ATOM 0 HB ILE A 3 -15.416 -3.881 -7.970 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -14.964 -6.208 -8.716 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -15.048 -5.113 -10.082 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -14.247 -2.728 -9.845 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -13.703 -2.118 -8.264 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -12.681 -3.250 -9.180 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -13.128 -6.664 -10.320 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -12.553 -4.988 -10.153 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -12.468 -6.101 -8.767 1.00 0.00 H new ATOM 46 N GLN A 4 -14.820 -2.962 -5.468 1.00 0.00 N ATOM 47 CA GLN A 4 -14.935 -1.818 -4.495 1.00 0.00 C ATOM 48 C GLN A 4 -14.395 -2.262 -3.130 1.00 0.00 C ATOM 49 O GLN A 4 -13.581 -1.576 -2.543 1.00 0.00 O ATOM 50 CB GLN A 4 -16.407 -1.394 -4.331 1.00 0.00 C ATOM 51 CG GLN A 4 -16.972 -0.880 -5.663 1.00 0.00 C ATOM 52 CD GLN A 4 -18.164 -1.747 -6.092 1.00 0.00 C ATOM 53 OE1 GLN A 4 -19.277 -1.517 -5.666 1.00 0.00 O ATOM 54 NE2 GLN A 4 -17.984 -2.737 -6.926 1.00 0.00 N ATOM 0 H GLN A 4 -15.709 -3.403 -5.706 1.00 0.00 H new ATOM 0 HA GLN A 4 -14.360 -0.974 -4.877 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -16.998 -2.240 -3.981 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -16.485 -0.616 -3.572 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -17.285 0.159 -5.559 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -16.198 -0.904 -6.430 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -17.051 -2.936 -7.288 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -18.776 -3.311 -7.215 1.00 0.00 H new ATOM 63 N LEU A 5 -14.845 -3.411 -2.634 1.00 0.00 N ATOM 64 CA LEU A 5 -14.372 -3.940 -1.305 1.00 0.00 C ATOM 65 C LEU A 5 -12.840 -4.074 -1.307 1.00 0.00 C ATOM 66 O LEU A 5 -12.188 -3.615 -0.391 1.00 0.00 O ATOM 67 CB LEU A 5 -15.006 -5.319 -1.040 1.00 0.00 C ATOM 68 CG LEU A 5 -16.279 -5.158 -0.195 1.00 0.00 C ATOM 69 CD1 LEU A 5 -17.477 -4.871 -1.104 1.00 0.00 C ATOM 70 CD2 LEU A 5 -16.538 -6.450 0.585 1.00 0.00 C ATOM 0 H LEU A 5 -15.527 -4.005 -3.105 1.00 0.00 H new ATOM 0 HA LEU A 5 -14.670 -3.244 -0.521 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -15.246 -5.806 -1.985 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -14.295 -5.962 -0.522 1.00 0.00 H new ATOM 0 HG LEU A 5 -16.145 -4.327 0.498 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -18.375 -4.758 -0.497 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -17.298 -3.952 -1.662 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -17.611 -5.698 -1.801 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -17.441 -6.338 1.185 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -16.667 -7.277 -0.113 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -15.691 -6.656 1.239 1.00 0.00 H new ATOM 82 N MET A 6 -12.271 -4.674 -2.347 1.00 0.00 N ATOM 83 CA MET A 6 -10.768 -4.826 -2.444 1.00 0.00 C ATOM 84 C MET A 6 -10.109 -3.430 -2.476 1.00 0.00 C ATOM 85 O MET A 6 -9.114 -3.200 -1.807 1.00 0.00 O ATOM 86 CB MET A 6 -10.383 -5.597 -3.726 1.00 0.00 C ATOM 87 CG MET A 6 -11.145 -6.931 -3.822 1.00 0.00 C ATOM 88 SD MET A 6 -10.810 -7.950 -2.359 1.00 0.00 S ATOM 89 CE MET A 6 -12.398 -8.821 -2.311 1.00 0.00 C ATOM 0 H MET A 6 -12.788 -5.065 -3.134 1.00 0.00 H new ATOM 0 HA MET A 6 -10.418 -5.384 -1.576 1.00 0.00 H new ATOM 0 HB2 MET A 6 -10.603 -4.986 -4.601 1.00 0.00 H new ATOM 0 HB3 MET A 6 -9.310 -5.787 -3.731 1.00 0.00 H new ATOM 0 HG2 MET A 6 -12.215 -6.742 -3.905 1.00 0.00 H new ATOM 0 HG3 MET A 6 -10.845 -7.466 -4.723 1.00 0.00 H new ATOM 0 HE1 MET A 6 -12.429 -9.474 -1.439 1.00 0.00 H new ATOM 0 HE2 MET A 6 -13.209 -8.096 -2.250 1.00 0.00 H new ATOM 0 HE3 MET A 6 -12.513 -9.418 -3.216 1.00 0.00 H new ATOM 99 N HIS A 7 -10.680 -2.494 -3.229 1.00 0.00 N ATOM 100 CA HIS A 7 -10.128 -1.093 -3.300 1.00 0.00 C ATOM 101 C HIS A 7 -10.228 -0.409 -1.913 1.00 0.00 C ATOM 102 O HIS A 7 -9.360 0.365 -1.548 1.00 0.00 O ATOM 103 CB HIS A 7 -10.927 -0.285 -4.341 1.00 0.00 C ATOM 104 CG HIS A 7 -10.183 0.971 -4.727 1.00 0.00 C ATOM 105 ND1 HIS A 7 -8.850 0.962 -5.113 1.00 0.00 N ATOM 106 CD2 HIS A 7 -10.584 2.280 -4.803 1.00 0.00 C ATOM 107 CE1 HIS A 7 -8.503 2.229 -5.400 1.00 0.00 C ATOM 108 NE2 HIS A 7 -9.523 3.072 -5.227 1.00 0.00 N ATOM 0 H HIS A 7 -11.511 -2.650 -3.799 1.00 0.00 H new ATOM 0 HA HIS A 7 -9.079 -1.133 -3.595 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -11.103 -0.896 -5.226 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -11.904 -0.024 -3.934 1.00 0.00 H new ATOM 0 HD1 HIS A 7 -8.244 0.143 -5.169 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -11.574 2.641 -4.569 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -7.519 2.528 -5.730 1.00 0.00 H new ATOM 116 N ASN A 8 -11.275 -0.705 -1.145 1.00 0.00 N ATOM 117 CA ASN A 8 -11.451 -0.097 0.225 1.00 0.00 C ATOM 118 C ASN A 8 -10.282 -0.468 1.165 1.00 0.00 C ATOM 119 O ASN A 8 -9.987 0.278 2.078 1.00 0.00 O ATOM 120 CB ASN A 8 -12.767 -0.594 0.849 1.00 0.00 C ATOM 121 CG ASN A 8 -13.912 0.353 0.465 1.00 0.00 C ATOM 122 OD1 ASN A 8 -14.016 1.440 0.995 1.00 0.00 O ATOM 123 ND2 ASN A 8 -14.784 -0.013 -0.437 1.00 0.00 N ATOM 0 H ASN A 8 -12.018 -1.349 -1.419 1.00 0.00 H new ATOM 0 HA ASN A 8 -11.471 0.986 0.106 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -12.986 -1.604 0.503 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -12.671 -0.643 1.934 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -15.547 0.614 -0.692 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -14.701 -0.925 -0.886 1.00 0.00 H new ATOM 130 N LEU A 9 -9.617 -1.603 0.953 1.00 0.00 N ATOM 131 CA LEU A 9 -8.463 -2.006 1.842 1.00 0.00 C ATOM 132 C LEU A 9 -7.341 -0.954 1.737 1.00 0.00 C ATOM 133 O LEU A 9 -6.911 -0.406 2.740 1.00 0.00 O ATOM 134 CB LEU A 9 -7.914 -3.392 1.418 1.00 0.00 C ATOM 135 CG LEU A 9 -8.750 -4.559 2.001 1.00 0.00 C ATOM 136 CD1 LEU A 9 -9.028 -4.352 3.497 1.00 0.00 C ATOM 137 CD2 LEU A 9 -10.079 -4.681 1.257 1.00 0.00 C ATOM 0 H LEU A 9 -9.828 -2.261 0.203 1.00 0.00 H new ATOM 0 HA LEU A 9 -8.816 -2.067 2.872 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -7.908 -3.461 0.330 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -6.880 -3.488 1.749 1.00 0.00 H new ATOM 0 HG LEU A 9 -8.171 -5.474 1.875 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -9.616 -5.187 3.877 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -8.084 -4.298 4.038 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -9.582 -3.424 3.639 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -10.657 -5.505 1.677 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -10.641 -3.753 1.362 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -9.889 -4.872 0.201 1.00 0.00 H new ATOM 149 N GLY A 10 -6.892 -0.655 0.525 1.00 0.00 N ATOM 150 CA GLY A 10 -5.820 0.382 0.325 1.00 0.00 C ATOM 151 C GLY A 10 -6.393 1.787 0.583 1.00 0.00 C ATOM 152 O GLY A 10 -5.713 2.639 1.134 1.00 0.00 O ATOM 0 H GLY A 10 -7.228 -1.090 -0.334 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -4.986 0.190 1.001 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -5.428 0.321 -0.690 1.00 0.00 H new ATOM 156 N LYS A 11 -7.646 2.021 0.206 1.00 0.00 N ATOM 157 CA LYS A 11 -8.302 3.357 0.443 1.00 0.00 C ATOM 158 C LYS A 11 -8.496 3.607 1.961 1.00 0.00 C ATOM 159 O LYS A 11 -8.637 4.744 2.378 1.00 0.00 O ATOM 160 CB LYS A 11 -9.675 3.392 -0.255 1.00 0.00 C ATOM 161 CG LYS A 11 -9.497 3.510 -1.777 1.00 0.00 C ATOM 162 CD LYS A 11 -9.110 4.949 -2.160 1.00 0.00 C ATOM 163 CE LYS A 11 -7.778 4.947 -2.926 1.00 0.00 C ATOM 164 NZ LYS A 11 -7.979 5.522 -4.292 1.00 0.00 N ATOM 0 H LYS A 11 -8.240 1.334 -0.258 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.658 4.136 0.034 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -10.235 2.488 -0.017 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -10.258 4.235 0.116 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -8.726 2.817 -2.115 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -10.422 3.229 -2.281 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -9.892 5.394 -2.775 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.023 5.562 -1.263 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.034 5.529 -2.382 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.393 3.930 -3.002 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -7.054 5.708 -4.730 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -8.510 4.847 -4.878 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -8.512 6.412 -4.219 1.00 0.00 H new ATOM 178 N HIS A 12 -8.504 2.558 2.783 1.00 0.00 N ATOM 179 CA HIS A 12 -8.683 2.728 4.259 1.00 0.00 C ATOM 180 C HIS A 12 -7.323 3.123 4.897 1.00 0.00 C ATOM 181 O HIS A 12 -7.009 4.301 4.944 1.00 0.00 O ATOM 182 CB HIS A 12 -9.250 1.416 4.854 1.00 0.00 C ATOM 183 CG HIS A 12 -9.445 1.547 6.345 1.00 0.00 C ATOM 184 ND1 HIS A 12 -10.351 2.435 6.902 1.00 0.00 N ATOM 185 CD2 HIS A 12 -8.847 0.908 7.402 1.00 0.00 C ATOM 186 CE1 HIS A 12 -10.272 2.307 8.240 1.00 0.00 C ATOM 187 NE2 HIS A 12 -9.370 1.389 8.597 1.00 0.00 N ATOM 0 H HIS A 12 -8.392 1.591 2.478 1.00 0.00 H new ATOM 0 HA HIS A 12 -9.393 3.526 4.475 1.00 0.00 H new ATOM 0 HB2 HIS A 12 -10.201 1.176 4.378 1.00 0.00 H new ATOM 0 HB3 HIS A 12 -8.570 0.591 4.642 1.00 0.00 H new ATOM 0 HD2 HIS A 12 -8.085 0.147 7.318 1.00 0.00 H new ATOM 0 HE1 HIS A 12 -10.866 2.877 8.939 1.00 0.00 H new ATOM 0 HE2 HIS A 12 -9.119 1.102 9.543 1.00 0.00 H new ATOM 195 N LEU A 13 -6.523 2.158 5.388 1.00 0.00 N ATOM 196 CA LEU A 13 -5.191 2.466 6.039 1.00 0.00 C ATOM 197 C LEU A 13 -5.368 3.575 7.121 1.00 0.00 C ATOM 198 O LEU A 13 -6.458 3.723 7.663 1.00 0.00 O ATOM 199 CB LEU A 13 -4.179 2.878 4.943 1.00 0.00 C ATOM 200 CG LEU A 13 -3.063 1.823 4.776 1.00 0.00 C ATOM 201 CD1 LEU A 13 -2.434 1.465 6.131 1.00 0.00 C ATOM 202 CD2 LEU A 13 -3.640 0.562 4.120 1.00 0.00 C ATOM 0 H LEU A 13 -6.752 1.165 5.358 1.00 0.00 H new ATOM 0 HA LEU A 13 -4.804 1.582 6.546 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -4.701 3.010 3.995 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -3.736 3.840 5.199 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.284 2.244 4.140 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -1.652 0.720 5.984 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.003 2.360 6.580 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -3.200 1.060 6.792 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.851 -0.181 4.003 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -4.432 0.155 4.749 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -4.048 0.815 3.141 1.00 0.00 H new ATOM 214 N ASN A 14 -4.331 4.345 7.461 1.00 0.00 N ATOM 215 CA ASN A 14 -4.508 5.410 8.506 1.00 0.00 C ATOM 216 C ASN A 14 -3.332 6.436 8.488 1.00 0.00 C ATOM 217 O ASN A 14 -2.458 6.416 9.331 1.00 0.00 O ATOM 218 CB ASN A 14 -4.675 4.725 9.890 1.00 0.00 C ATOM 219 CG ASN A 14 -4.549 5.743 11.047 1.00 0.00 C ATOM 220 OD1 ASN A 14 -5.087 6.833 10.976 1.00 0.00 O ATOM 221 ND2 ASN A 14 -3.875 5.432 12.119 1.00 0.00 N ATOM 0 H ASN A 14 -3.395 4.275 7.062 1.00 0.00 H new ATOM 0 HA ASN A 14 -5.406 5.989 8.290 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -5.648 4.235 9.939 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -3.920 3.947 10.005 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -3.803 6.099 12.887 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -3.420 4.522 12.189 1.00 0.00 H new ATOM 228 N SER A 15 -3.375 7.369 7.546 1.00 0.00 N ATOM 229 CA SER A 15 -2.358 8.493 7.424 1.00 0.00 C ATOM 230 C SER A 15 -0.868 8.042 7.405 1.00 0.00 C ATOM 231 O SER A 15 -0.268 8.021 6.352 1.00 0.00 O ATOM 232 CB SER A 15 -2.582 9.500 8.566 1.00 0.00 C ATOM 233 OG SER A 15 -3.838 10.145 8.384 1.00 0.00 O ATOM 0 H SER A 15 -4.100 7.399 6.829 1.00 0.00 H new ATOM 0 HA SER A 15 -2.530 8.945 6.447 1.00 0.00 H new ATOM 0 HB2 SER A 15 -2.559 8.988 9.528 1.00 0.00 H new ATOM 0 HB3 SER A 15 -1.780 10.238 8.579 1.00 0.00 H new ATOM 0 HG SER A 15 -3.985 10.786 9.111 1.00 0.00 H new ATOM 239 N MET A 16 -0.274 7.711 8.555 1.00 0.00 N ATOM 240 CA MET A 16 1.185 7.294 8.620 1.00 0.00 C ATOM 241 C MET A 16 1.318 5.856 8.119 1.00 0.00 C ATOM 242 O MET A 16 2.120 5.577 7.250 1.00 0.00 O ATOM 243 CB MET A 16 1.669 7.393 10.079 1.00 0.00 C ATOM 244 CG MET A 16 3.133 7.850 10.123 1.00 0.00 C ATOM 245 SD MET A 16 4.216 6.407 10.295 1.00 0.00 S ATOM 246 CE MET A 16 5.043 6.541 8.691 1.00 0.00 C ATOM 0 H MET A 16 -0.748 7.714 9.458 1.00 0.00 H new ATOM 0 HA MET A 16 1.792 7.948 7.994 1.00 0.00 H new ATOM 0 HB2 MET A 16 1.044 8.096 10.630 1.00 0.00 H new ATOM 0 HB3 MET A 16 1.568 6.425 10.570 1.00 0.00 H new ATOM 0 HG2 MET A 16 3.381 8.397 9.213 1.00 0.00 H new ATOM 0 HG3 MET A 16 3.286 8.534 10.958 1.00 0.00 H new ATOM 0 HE1 MET A 16 5.702 5.684 8.549 1.00 0.00 H new ATOM 0 HE2 MET A 16 4.296 6.561 7.897 1.00 0.00 H new ATOM 0 HE3 MET A 16 5.630 7.459 8.660 1.00 0.00 H new ATOM 256 N GLU A 17 0.495 4.960 8.620 1.00 0.00 N ATOM 257 CA GLU A 17 0.508 3.538 8.113 1.00 0.00 C ATOM 258 C GLU A 17 0.130 3.557 6.615 1.00 0.00 C ATOM 259 O GLU A 17 0.539 2.697 5.882 1.00 0.00 O ATOM 260 CB GLU A 17 -0.462 2.614 8.887 1.00 0.00 C ATOM 261 CG GLU A 17 -1.705 3.376 9.361 1.00 0.00 C ATOM 262 CD GLU A 17 -1.557 3.706 10.852 1.00 0.00 C ATOM 263 OE1 GLU A 17 -0.958 4.724 11.164 1.00 0.00 O ATOM 264 OE2 GLU A 17 -2.058 2.941 11.657 1.00 0.00 O ATOM 0 H GLU A 17 -0.185 5.148 9.357 1.00 0.00 H new ATOM 0 HA GLU A 17 1.508 3.132 8.265 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -0.764 1.785 8.248 1.00 0.00 H new ATOM 0 HB3 GLU A 17 0.052 2.183 9.746 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -1.826 4.293 8.784 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -2.599 2.775 9.196 1.00 0.00 H new ATOM 271 N ARG A 18 -0.612 4.571 6.163 1.00 0.00 N ATOM 272 CA ARG A 18 -0.983 4.704 4.715 1.00 0.00 C ATOM 273 C ARG A 18 0.249 5.147 3.912 1.00 0.00 C ATOM 274 O ARG A 18 0.572 4.587 2.909 1.00 0.00 O ATOM 275 CB ARG A 18 -2.055 5.798 4.578 1.00 0.00 C ATOM 276 CG ARG A 18 -3.015 5.469 3.426 1.00 0.00 C ATOM 277 CD ARG A 18 -4.445 5.863 3.814 1.00 0.00 C ATOM 278 NE ARG A 18 -4.958 6.904 2.874 1.00 0.00 N ATOM 279 CZ ARG A 18 -6.154 6.787 2.362 1.00 0.00 C ATOM 280 NH1 ARG A 18 -7.196 7.204 3.040 1.00 0.00 N ATOM 281 NH2 ARG A 18 -6.305 6.250 1.176 1.00 0.00 N ATOM 0 H ARG A 18 -0.975 5.316 6.758 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.353 3.748 4.345 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -2.613 5.887 5.510 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -1.579 6.762 4.398 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -2.713 6.002 2.525 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -2.971 4.404 3.196 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -5.093 4.987 3.788 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -4.462 6.243 4.836 1.00 0.00 H new ATOM 0 HE ARG A 18 -4.375 7.705 2.632 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -7.071 7.618 3.964 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -8.132 7.114 2.644 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -5.490 5.925 0.656 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -7.237 6.157 0.773 1.00 0.00 H new ATOM 295 N VAL A 19 0.903 6.180 4.359 1.00 0.00 N ATOM 296 CA VAL A 19 2.109 6.745 3.644 1.00 0.00 C ATOM 297 C VAL A 19 3.282 5.787 3.651 1.00 0.00 C ATOM 298 O VAL A 19 3.842 5.506 2.610 1.00 0.00 O ATOM 299 CB VAL A 19 2.458 8.095 4.269 1.00 0.00 C ATOM 300 CG1 VAL A 19 2.660 7.982 5.770 1.00 0.00 C ATOM 301 CG2 VAL A 19 3.727 8.673 3.682 1.00 0.00 C ATOM 0 H VAL A 19 0.654 6.679 5.213 1.00 0.00 H new ATOM 0 HA VAL A 19 1.866 6.891 2.592 1.00 0.00 H new ATOM 0 HB VAL A 19 1.614 8.749 4.052 1.00 0.00 H new ATOM 0 HG11 VAL A 19 2.907 8.962 6.179 1.00 0.00 H new ATOM 0 HG12 VAL A 19 1.744 7.615 6.234 1.00 0.00 H new ATOM 0 HG13 VAL A 19 3.474 7.287 5.976 1.00 0.00 H new ATOM 0 HG21 VAL A 19 3.941 9.633 4.152 1.00 0.00 H new ATOM 0 HG22 VAL A 19 4.556 7.988 3.861 1.00 0.00 H new ATOM 0 HG23 VAL A 19 3.600 8.815 2.609 1.00 0.00 H new ATOM 311 N GLU A 20 3.608 5.248 4.783 1.00 0.00 N ATOM 312 CA GLU A 20 4.694 4.237 4.870 1.00 0.00 C ATOM 313 C GLU A 20 4.338 3.029 3.980 1.00 0.00 C ATOM 314 O GLU A 20 5.200 2.342 3.468 1.00 0.00 O ATOM 315 CB GLU A 20 4.780 3.822 6.320 1.00 0.00 C ATOM 316 CG GLU A 20 3.622 2.899 6.730 1.00 0.00 C ATOM 317 CD GLU A 20 3.882 2.341 8.131 1.00 0.00 C ATOM 318 OE1 GLU A 20 3.697 3.076 9.088 1.00 0.00 O ATOM 319 OE2 GLU A 20 4.269 1.187 8.221 1.00 0.00 O ATOM 0 H GLU A 20 3.160 5.468 5.673 1.00 0.00 H new ATOM 0 HA GLU A 20 5.649 4.636 4.528 1.00 0.00 H new ATOM 0 HB2 GLU A 20 5.728 3.312 6.495 1.00 0.00 H new ATOM 0 HB3 GLU A 20 4.775 4.711 6.951 1.00 0.00 H new ATOM 0 HG2 GLU A 20 2.682 3.450 6.716 1.00 0.00 H new ATOM 0 HG3 GLU A 20 3.524 2.082 6.015 1.00 0.00 H new ATOM 326 N TRP A 21 3.051 2.822 3.793 1.00 0.00 N ATOM 327 CA TRP A 21 2.527 1.729 2.941 1.00 0.00 C ATOM 328 C TRP A 21 2.660 2.141 1.490 1.00 0.00 C ATOM 329 O TRP A 21 3.072 1.359 0.651 1.00 0.00 O ATOM 330 CB TRP A 21 1.050 1.615 3.247 1.00 0.00 C ATOM 331 CG TRP A 21 0.417 0.465 2.553 1.00 0.00 C ATOM 332 CD1 TRP A 21 0.789 -0.811 2.709 1.00 0.00 C ATOM 333 CD2 TRP A 21 -0.683 0.466 1.610 1.00 0.00 C ATOM 334 NE1 TRP A 21 -0.024 -1.611 1.932 1.00 0.00 N ATOM 335 CE2 TRP A 21 -0.943 -0.866 1.226 1.00 0.00 C ATOM 336 CE3 TRP A 21 -1.471 1.483 1.058 1.00 0.00 C ATOM 337 CZ2 TRP A 21 -1.952 -1.180 0.323 1.00 0.00 C ATOM 338 CZ3 TRP A 21 -2.483 1.176 0.147 1.00 0.00 C ATOM 339 CH2 TRP A 21 -2.723 -0.153 -0.223 1.00 0.00 C ATOM 0 H TRP A 21 2.324 3.396 4.219 1.00 0.00 H new ATOM 0 HA TRP A 21 3.061 0.796 3.122 1.00 0.00 H new ATOM 0 HB2 TRP A 21 0.911 1.508 4.323 1.00 0.00 H new ATOM 0 HB3 TRP A 21 0.548 2.536 2.951 1.00 0.00 H new ATOM 0 HD1 TRP A 21 1.594 -1.158 3.340 1.00 0.00 H new ATOM 0 HE1 TRP A 21 0.047 -2.628 1.886 1.00 0.00 H new ATOM 0 HE3 TRP A 21 -1.295 2.511 1.339 1.00 0.00 H new ATOM 0 HZ2 TRP A 21 -2.137 -2.208 0.047 1.00 0.00 H new ATOM 0 HZ3 TRP A 21 -3.084 1.968 -0.275 1.00 0.00 H new ATOM 0 HH2 TRP A 21 -3.505 -0.383 -0.931 1.00 0.00 H new ATOM 350 N LEU A 22 2.286 3.376 1.203 1.00 0.00 N ATOM 351 CA LEU A 22 2.356 3.877 -0.192 1.00 0.00 C ATOM 352 C LEU A 22 3.833 3.914 -0.635 1.00 0.00 C ATOM 353 O LEU A 22 4.165 3.516 -1.738 1.00 0.00 O ATOM 354 CB LEU A 22 1.724 5.283 -0.288 1.00 0.00 C ATOM 355 CG LEU A 22 0.233 5.211 -0.701 1.00 0.00 C ATOM 356 CD1 LEU A 22 0.044 4.289 -1.913 1.00 0.00 C ATOM 357 CD2 LEU A 22 -0.622 4.683 0.453 1.00 0.00 C ATOM 0 H LEU A 22 1.937 4.049 1.886 1.00 0.00 H new ATOM 0 HA LEU A 22 1.797 3.212 -0.850 1.00 0.00 H new ATOM 0 HB2 LEU A 22 1.812 5.788 0.674 1.00 0.00 H new ATOM 0 HB3 LEU A 22 2.275 5.881 -1.014 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.082 6.222 -0.961 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.011 4.255 -2.183 1.00 0.00 H new ATOM 0 HD12 LEU A 22 0.622 4.671 -2.754 1.00 0.00 H new ATOM 0 HD13 LEU A 22 0.387 3.285 -1.663 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -1.666 4.640 0.142 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -0.284 3.684 0.729 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -0.526 5.348 1.311 1.00 0.00 H new ATOM 369 N ARG A 23 4.713 4.348 0.255 1.00 0.00 N ATOM 370 CA ARG A 23 6.182 4.381 -0.032 1.00 0.00 C ATOM 371 C ARG A 23 6.711 2.930 -0.130 1.00 0.00 C ATOM 372 O ARG A 23 7.528 2.632 -0.984 1.00 0.00 O ATOM 373 CB ARG A 23 6.900 5.126 1.111 1.00 0.00 C ATOM 374 CG ARG A 23 7.115 6.597 0.725 1.00 0.00 C ATOM 375 CD ARG A 23 5.913 7.437 1.176 1.00 0.00 C ATOM 376 NE ARG A 23 5.711 8.578 0.230 1.00 0.00 N ATOM 377 CZ ARG A 23 4.696 8.577 -0.597 1.00 0.00 C ATOM 378 NH1 ARG A 23 4.817 8.020 -1.778 1.00 0.00 N ATOM 379 NH2 ARG A 23 3.565 9.139 -0.243 1.00 0.00 N ATOM 0 H ARG A 23 4.460 4.685 1.184 1.00 0.00 H new ATOM 0 HA ARG A 23 6.370 4.897 -0.974 1.00 0.00 H new ATOM 0 HB2 ARG A 23 6.309 5.064 2.025 1.00 0.00 H new ATOM 0 HB3 ARG A 23 7.859 4.652 1.319 1.00 0.00 H new ATOM 0 HG2 ARG A 23 8.027 6.974 1.188 1.00 0.00 H new ATOM 0 HG3 ARG A 23 7.246 6.683 -0.354 1.00 0.00 H new ATOM 0 HD2 ARG A 23 5.017 6.818 1.210 1.00 0.00 H new ATOM 0 HD3 ARG A 23 6.079 7.814 2.185 1.00 0.00 H new ATOM 0 HE ARG A 23 6.366 9.360 0.229 1.00 0.00 H new ATOM 0 HH11 ARG A 23 5.700 7.589 -2.050 1.00 0.00 H new ATOM 0 HH12 ARG A 23 4.028 8.018 -2.424 1.00 0.00 H new ATOM 0 HH21 ARG A 23 3.478 9.576 0.675 1.00 0.00 H new ATOM 0 HH22 ARG A 23 2.773 9.140 -0.885 1.00 0.00 H new ATOM 393 N LYS A 24 6.215 2.024 0.719 1.00 0.00 N ATOM 394 CA LYS A 24 6.648 0.577 0.675 1.00 0.00 C ATOM 395 C LYS A 24 6.194 -0.065 -0.647 1.00 0.00 C ATOM 396 O LYS A 24 6.887 -0.894 -1.189 1.00 0.00 O ATOM 397 CB LYS A 24 6.022 -0.202 1.846 1.00 0.00 C ATOM 398 CG LYS A 24 6.983 -0.200 3.038 1.00 0.00 C ATOM 399 CD LYS A 24 6.272 -0.752 4.282 1.00 0.00 C ATOM 400 CE LYS A 24 6.988 -0.257 5.547 1.00 0.00 C ATOM 401 NZ LYS A 24 6.449 1.079 5.941 1.00 0.00 N ATOM 0 H LYS A 24 5.526 2.236 1.440 1.00 0.00 H new ATOM 0 HA LYS A 24 7.735 0.539 0.752 1.00 0.00 H new ATOM 0 HB2 LYS A 24 5.073 0.251 2.131 1.00 0.00 H new ATOM 0 HB3 LYS A 24 5.807 -1.226 1.541 1.00 0.00 H new ATOM 0 HG2 LYS A 24 7.860 -0.806 2.811 1.00 0.00 H new ATOM 0 HG3 LYS A 24 7.337 0.813 3.230 1.00 0.00 H new ATOM 0 HD2 LYS A 24 5.231 -0.429 4.291 1.00 0.00 H new ATOM 0 HD3 LYS A 24 6.268 -1.842 4.257 1.00 0.00 H new ATOM 0 HE2 LYS A 24 6.847 -0.970 6.359 1.00 0.00 H new ATOM 0 HE3 LYS A 24 8.061 -0.188 5.366 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 7.218 1.664 6.325 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 6.040 1.548 5.108 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 5.713 0.956 6.665 1.00 0.00 H new ATOM 415 N LYS A 25 5.039 0.332 -1.158 1.00 0.00 N ATOM 416 CA LYS A 25 4.510 -0.218 -2.453 1.00 0.00 C ATOM 417 C LYS A 25 5.479 0.096 -3.608 1.00 0.00 C ATOM 418 O LYS A 25 5.745 -0.754 -4.441 1.00 0.00 O ATOM 419 CB LYS A 25 3.155 0.431 -2.741 1.00 0.00 C ATOM 420 CG LYS A 25 2.077 -0.240 -1.886 1.00 0.00 C ATOM 421 CD LYS A 25 1.106 -0.979 -2.804 1.00 0.00 C ATOM 422 CE LYS A 25 -0.327 -0.528 -2.513 1.00 0.00 C ATOM 423 NZ LYS A 25 -0.614 0.760 -3.219 1.00 0.00 N ATOM 0 H LYS A 25 4.434 1.027 -0.720 1.00 0.00 H new ATOM 0 HA LYS A 25 4.406 -1.300 -2.369 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.197 1.498 -2.522 1.00 0.00 H new ATOM 0 HB3 LYS A 25 2.910 0.332 -3.798 1.00 0.00 H new ATOM 0 HG2 LYS A 25 2.533 -0.936 -1.182 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.544 0.507 -1.297 1.00 0.00 H new ATOM 0 HD2 LYS A 25 1.355 -0.781 -3.847 1.00 0.00 H new ATOM 0 HD3 LYS A 25 1.196 -2.055 -2.654 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -1.031 -1.294 -2.838 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -0.466 -0.402 -1.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -1.589 1.058 -3.015 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 0.048 1.492 -2.889 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -0.500 0.627 -4.244 1.00 0.00 H new ATOM 437 N LEU A 26 6.017 1.305 -3.643 1.00 0.00 N ATOM 438 CA LEU A 26 6.991 1.697 -4.721 1.00 0.00 C ATOM 439 C LEU A 26 8.330 0.971 -4.491 1.00 0.00 C ATOM 440 O LEU A 26 8.968 0.534 -5.435 1.00 0.00 O ATOM 441 CB LEU A 26 7.219 3.218 -4.691 1.00 0.00 C ATOM 442 CG LEU A 26 6.151 3.924 -5.543 1.00 0.00 C ATOM 443 CD1 LEU A 26 4.982 4.365 -4.656 1.00 0.00 C ATOM 444 CD2 LEU A 26 6.767 5.154 -6.218 1.00 0.00 C ATOM 0 H LEU A 26 5.818 2.039 -2.963 1.00 0.00 H new ATOM 0 HA LEU A 26 6.585 1.415 -5.692 1.00 0.00 H new ATOM 0 HB2 LEU A 26 7.176 3.581 -3.664 1.00 0.00 H new ATOM 0 HB3 LEU A 26 8.213 3.453 -5.071 1.00 0.00 H new ATOM 0 HG LEU A 26 5.785 3.232 -6.302 1.00 0.00 H new ATOM 0 HD11 LEU A 26 4.230 4.864 -5.267 1.00 0.00 H new ATOM 0 HD12 LEU A 26 4.539 3.492 -4.177 1.00 0.00 H new ATOM 0 HD13 LEU A 26 5.344 5.053 -3.892 1.00 0.00 H new ATOM 0 HD21 LEU A 26 6.010 5.655 -6.822 1.00 0.00 H new ATOM 0 HD22 LEU A 26 7.136 5.841 -5.456 1.00 0.00 H new ATOM 0 HD23 LEU A 26 7.594 4.843 -6.857 1.00 0.00 H new ATOM 456 N GLN A 27 8.744 0.829 -3.240 1.00 0.00 N ATOM 457 CA GLN A 27 10.028 0.122 -2.919 1.00 0.00 C ATOM 458 C GLN A 27 9.741 -1.323 -2.418 1.00 0.00 C ATOM 459 O GLN A 27 10.481 -1.856 -1.601 1.00 0.00 O ATOM 460 CB GLN A 27 10.789 0.947 -1.855 1.00 0.00 C ATOM 461 CG GLN A 27 10.059 0.936 -0.495 1.00 0.00 C ATOM 462 CD GLN A 27 11.045 0.591 0.628 1.00 0.00 C ATOM 463 OE1 GLN A 27 11.626 1.470 1.230 1.00 0.00 O ATOM 464 NE2 GLN A 27 11.260 -0.659 0.943 1.00 0.00 N ATOM 0 H GLN A 27 8.237 1.178 -2.427 1.00 0.00 H new ATOM 0 HA GLN A 27 10.644 0.037 -3.814 1.00 0.00 H new ATOM 0 HB2 GLN A 27 11.794 0.543 -1.732 1.00 0.00 H new ATOM 0 HB3 GLN A 27 10.898 1.975 -2.201 1.00 0.00 H new ATOM 0 HG2 GLN A 27 9.608 1.910 -0.307 1.00 0.00 H new ATOM 0 HG3 GLN A 27 9.248 0.208 -0.514 1.00 0.00 H new ATOM 0 HE21 GLN A 27 10.775 -1.402 0.441 1.00 0.00 H new ATOM 0 HE22 GLN A 27 11.913 -0.891 1.691 1.00 0.00 H new ATOM 473 N ASP A 28 8.679 -1.965 -2.914 1.00 0.00 N ATOM 474 CA ASP A 28 8.349 -3.367 -2.476 1.00 0.00 C ATOM 475 C ASP A 28 9.497 -4.284 -2.904 1.00 0.00 C ATOM 476 O ASP A 28 9.859 -4.308 -4.068 1.00 0.00 O ATOM 477 CB ASP A 28 7.018 -3.823 -3.105 1.00 0.00 C ATOM 478 CG ASP A 28 6.058 -4.266 -1.997 1.00 0.00 C ATOM 479 OD1 ASP A 28 6.149 -5.412 -1.585 1.00 0.00 O ATOM 480 OD2 ASP A 28 5.251 -3.452 -1.575 1.00 0.00 O ATOM 0 H ASP A 28 8.036 -1.569 -3.600 1.00 0.00 H new ATOM 0 HA ASP A 28 8.232 -3.407 -1.393 1.00 0.00 H new ATOM 0 HB2 ASP A 28 6.577 -3.009 -3.680 1.00 0.00 H new ATOM 0 HB3 ASP A 28 7.194 -4.645 -3.799 1.00 0.00 H new ATOM 485 N VAL A 29 10.115 -4.969 -1.939 1.00 0.00 N ATOM 486 CA VAL A 29 11.324 -5.855 -2.199 1.00 0.00 C ATOM 487 C VAL A 29 12.374 -5.081 -3.058 1.00 0.00 C ATOM 488 O VAL A 29 13.062 -5.646 -3.890 1.00 0.00 O ATOM 489 CB VAL A 29 10.917 -7.220 -2.843 1.00 0.00 C ATOM 490 CG1 VAL A 29 9.892 -7.925 -1.950 1.00 0.00 C ATOM 491 CG2 VAL A 29 10.316 -7.051 -4.249 1.00 0.00 C ATOM 0 H VAL A 29 9.823 -4.948 -0.962 1.00 0.00 H new ATOM 0 HA VAL A 29 11.786 -6.102 -1.243 1.00 0.00 H new ATOM 0 HB VAL A 29 11.826 -7.814 -2.935 1.00 0.00 H new ATOM 0 HG11 VAL A 29 9.610 -8.876 -2.401 1.00 0.00 H new ATOM 0 HG12 VAL A 29 10.328 -8.105 -0.967 1.00 0.00 H new ATOM 0 HG13 VAL A 29 9.008 -7.297 -1.845 1.00 0.00 H new ATOM 0 HG21 VAL A 29 10.050 -8.029 -4.651 1.00 0.00 H new ATOM 0 HG22 VAL A 29 9.423 -6.428 -4.191 1.00 0.00 H new ATOM 0 HG23 VAL A 29 11.048 -6.576 -4.903 1.00 0.00 H new ATOM 501 N HIS A 30 12.483 -3.775 -2.831 1.00 0.00 N ATOM 502 CA HIS A 30 13.452 -2.901 -3.571 1.00 0.00 C ATOM 503 C HIS A 30 14.158 -2.026 -2.519 1.00 0.00 C ATOM 504 O HIS A 30 14.030 -0.810 -2.496 1.00 0.00 O ATOM 505 CB HIS A 30 12.678 -2.036 -4.585 1.00 0.00 C ATOM 506 CG HIS A 30 12.620 -2.740 -5.911 1.00 0.00 C ATOM 507 ND1 HIS A 30 11.857 -3.878 -6.116 1.00 0.00 N ATOM 508 CD2 HIS A 30 13.236 -2.482 -7.104 1.00 0.00 C ATOM 509 CE1 HIS A 30 12.037 -4.263 -7.390 1.00 0.00 C ATOM 510 NE2 HIS A 30 12.870 -3.445 -8.040 1.00 0.00 N ATOM 0 H HIS A 30 11.920 -3.276 -2.142 1.00 0.00 H new ATOM 0 HA HIS A 30 14.188 -3.485 -4.124 1.00 0.00 H new ATOM 0 HB2 HIS A 30 11.669 -1.845 -4.219 1.00 0.00 H new ATOM 0 HB3 HIS A 30 13.165 -1.067 -4.698 1.00 0.00 H new ATOM 0 HD1 HIS A 30 11.266 -4.340 -5.425 1.00 0.00 H new ATOM 0 HD2 HIS A 30 13.906 -1.656 -7.292 1.00 0.00 H new ATOM 0 HE1 HIS A 30 11.566 -5.127 -7.834 1.00 0.00 H new ATOM 518 N ASN A 31 14.868 -2.676 -1.617 1.00 0.00 N ATOM 519 CA ASN A 31 15.579 -1.972 -0.489 1.00 0.00 C ATOM 520 C ASN A 31 16.313 -3.023 0.356 1.00 0.00 C ATOM 521 O ASN A 31 17.496 -2.908 0.618 1.00 0.00 O ATOM 522 CB ASN A 31 14.543 -1.279 0.415 1.00 0.00 C ATOM 523 CG ASN A 31 14.873 0.211 0.558 1.00 0.00 C ATOM 524 OD1 ASN A 31 15.599 0.597 1.450 1.00 0.00 O ATOM 525 ND2 ASN A 31 14.370 1.072 -0.286 1.00 0.00 N ATOM 0 H ASN A 31 14.987 -3.689 -1.616 1.00 0.00 H new ATOM 0 HA ASN A 31 16.275 -1.239 -0.896 1.00 0.00 H new ATOM 0 HB2 ASN A 31 13.545 -1.398 -0.007 1.00 0.00 H new ATOM 0 HB3 ASN A 31 14.533 -1.752 1.397 1.00 0.00 H new ATOM 0 HD21 ASN A 31 14.588 2.064 -0.193 1.00 0.00 H new ATOM 0 HD22 ASN A 31 13.759 0.752 -1.038 1.00 0.00 H new ATOM 532 N PHE A 32 15.577 -4.046 0.775 1.00 0.00 N ATOM 533 CA PHE A 32 16.134 -5.161 1.609 1.00 0.00 C ATOM 534 C PHE A 32 17.388 -5.791 0.929 1.00 0.00 C ATOM 535 O PHE A 32 18.363 -6.063 1.596 1.00 0.00 O ATOM 536 CB PHE A 32 14.993 -6.203 1.827 1.00 0.00 C ATOM 537 CG PHE A 32 14.870 -7.162 0.659 1.00 0.00 C ATOM 538 CD1 PHE A 32 14.187 -6.787 -0.505 1.00 0.00 C ATOM 539 CD2 PHE A 32 15.455 -8.427 0.750 1.00 0.00 C ATOM 540 CE1 PHE A 32 14.097 -7.684 -1.575 1.00 0.00 C ATOM 541 CE2 PHE A 32 15.363 -9.321 -0.319 1.00 0.00 C ATOM 542 CZ PHE A 32 14.682 -8.950 -1.481 1.00 0.00 C ATOM 0 H PHE A 32 14.585 -4.147 0.561 1.00 0.00 H new ATOM 0 HA PHE A 32 16.473 -4.789 2.576 1.00 0.00 H new ATOM 0 HB2 PHE A 32 15.186 -6.766 2.740 1.00 0.00 H new ATOM 0 HB3 PHE A 32 14.047 -5.681 1.969 1.00 0.00 H new ATOM 0 HD1 PHE A 32 13.732 -5.810 -0.576 1.00 0.00 H new ATOM 0 HD2 PHE A 32 15.980 -8.714 1.649 1.00 0.00 H new ATOM 0 HE1 PHE A 32 13.574 -7.398 -2.476 1.00 0.00 H new ATOM 0 HE2 PHE A 32 15.818 -10.298 -0.247 1.00 0.00 H new ATOM 0 HZ PHE A 32 14.607 -9.642 -2.307 1.00 0.00 H new ATOM 552 N VAL A 33 17.337 -5.984 -0.392 1.00 0.00 N ATOM 553 CA VAL A 33 18.466 -6.568 -1.217 1.00 0.00 C ATOM 554 C VAL A 33 17.881 -6.795 -2.639 1.00 0.00 C ATOM 555 O VAL A 33 17.296 -7.828 -2.932 1.00 0.00 O ATOM 556 CB VAL A 33 19.031 -7.895 -0.577 1.00 0.00 C ATOM 557 CG1 VAL A 33 19.456 -8.937 -1.634 1.00 0.00 C ATOM 558 CG2 VAL A 33 20.274 -7.568 0.269 1.00 0.00 C ATOM 0 H VAL A 33 16.516 -5.746 -0.949 1.00 0.00 H new ATOM 0 HA VAL A 33 19.321 -5.894 -1.256 1.00 0.00 H new ATOM 0 HB VAL A 33 18.225 -8.316 0.024 1.00 0.00 H new ATOM 0 HG11 VAL A 33 19.836 -9.828 -1.134 1.00 0.00 H new ATOM 0 HG12 VAL A 33 18.596 -9.204 -2.248 1.00 0.00 H new ATOM 0 HG13 VAL A 33 20.237 -8.515 -2.267 1.00 0.00 H new ATOM 0 HG21 VAL A 33 20.665 -8.485 0.711 1.00 0.00 H new ATOM 0 HG22 VAL A 33 21.037 -7.117 -0.365 1.00 0.00 H new ATOM 0 HG23 VAL A 33 20.002 -6.870 1.061 1.00 0.00 H new ATOM 568 N ALA A 34 17.998 -5.798 -3.504 1.00 0.00 N ATOM 569 CA ALA A 34 17.435 -5.902 -4.900 1.00 0.00 C ATOM 570 C ALA A 34 17.793 -4.635 -5.705 1.00 0.00 C ATOM 571 O ALA A 34 18.621 -4.691 -6.600 1.00 0.00 O ATOM 572 CB ALA A 34 15.905 -6.068 -4.841 1.00 0.00 C ATOM 0 H ALA A 34 18.462 -4.913 -3.299 1.00 0.00 H new ATOM 0 HA ALA A 34 17.867 -6.773 -5.392 1.00 0.00 H new ATOM 0 HB1 ALA A 34 15.508 -6.142 -5.853 1.00 0.00 H new ATOM 0 HB2 ALA A 34 15.658 -6.974 -4.287 1.00 0.00 H new ATOM 0 HB3 ALA A 34 15.464 -5.206 -4.341 1.00 0.00 H new ATOM 578 N LEU A 35 17.176 -3.501 -5.391 1.00 0.00 N ATOM 579 CA LEU A 35 17.469 -2.224 -6.129 1.00 0.00 C ATOM 580 C LEU A 35 17.029 -1.012 -5.282 1.00 0.00 C ATOM 581 O LEU A 35 17.869 -0.171 -5.015 1.00 0.00 O ATOM 582 CB LEU A 35 16.722 -2.220 -7.478 1.00 0.00 C ATOM 583 CG LEU A 35 17.649 -1.708 -8.590 1.00 0.00 C ATOM 584 CD1 LEU A 35 18.291 -2.894 -9.316 1.00 0.00 C ATOM 585 CD2 LEU A 35 16.838 -0.879 -9.590 1.00 0.00 C ATOM 586 OXT LEU A 35 15.862 -0.945 -4.916 1.00 0.00 O ATOM 0 H LEU A 35 16.480 -3.414 -4.650 1.00 0.00 H new ATOM 0 HA LEU A 35 18.541 -2.156 -6.312 1.00 0.00 H new ATOM 0 HB2 LEU A 35 16.377 -3.226 -7.715 1.00 0.00 H new ATOM 0 HB3 LEU A 35 15.837 -1.587 -7.411 1.00 0.00 H new ATOM 0 HG LEU A 35 18.430 -1.088 -8.149 1.00 0.00 H new ATOM 0 HD11 LEU A 35 18.948 -2.526 -10.104 1.00 0.00 H new ATOM 0 HD12 LEU A 35 18.871 -3.484 -8.607 1.00 0.00 H new ATOM 0 HD13 LEU A 35 17.512 -3.517 -9.755 1.00 0.00 H new ATOM 0 HD21 LEU A 35 17.496 -0.515 -10.379 1.00 0.00 H new ATOM 0 HD22 LEU A 35 16.055 -1.499 -10.027 1.00 0.00 H new ATOM 0 HD23 LEU A 35 16.385 -0.031 -9.077 1.00 0.00 H new TER 598 LEU A 35