USER MOD reduce.3.24.130724 H: found=0, std=0, add=300, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 301 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 30 THR OG1 : rot -83:sc= -1.53! USER MOD Set 1.2: A 33 ASN : amide:sc= -12! C(o=-14!,f=-8.1!) USER MOD Single : A 8 GLN : amide:sc= -0.481 X(o=-0.48,f=0) USER MOD Single : A 9 THR OG1 : rot -12:sc= 0.83 USER MOD Single : A 11 LYS NZ :NH3+ 171:sc= 1.26 (180deg=1.14) USER MOD Single : A 12 GLN : amide:sc= -0.0406 X(o=-0.041,f=-0.39) USER MOD Single : A 14 MET CE :methyl 143:sc= -5.53! (180deg=-8.85!) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -6.02! C(o=-6!,f=-2.7!) USER MOD Single : A 31 ASN : amide:sc= -1.11 K(o=-1.1,f=0) USER MOD Single : A 39 SER OG : rot 79:sc= 0.231 USER MOD ----------------------------------------------------------------- ATOM 45 N PHE A 5 -7.018 0.313 -0.411 1.00 0.30 N ATOM 46 CA PHE A 5 -6.106 1.214 -1.089 1.00 0.28 C ATOM 47 C PHE A 5 -6.560 2.701 -1.049 1.00 0.40 C ATOM 48 O PHE A 5 -6.557 3.378 -2.079 1.00 0.56 O ATOM 49 CB PHE A 5 -6.207 0.828 -2.512 1.00 0.41 C ATOM 50 CG PHE A 5 -6.266 -0.629 -2.720 1.00 0.38 C ATOM 51 CD1 PHE A 5 -5.357 -1.405 -2.099 1.00 0.29 C ATOM 52 CD2 PHE A 5 -7.246 -1.234 -3.494 1.00 0.49 C ATOM 53 CE1 PHE A 5 -5.387 -2.713 -2.197 1.00 0.29 C ATOM 54 CE2 PHE A 5 -7.268 -2.611 -3.606 1.00 0.51 C ATOM 55 CZ PHE A 5 -6.312 -3.342 -2.928 1.00 0.41 C ATOM 0 HA PHE A 5 -5.124 1.141 -0.623 1.00 0.28 H new ATOM 0 HB2 PHE A 5 -7.098 1.285 -2.943 1.00 0.41 H new ATOM 0 HB3 PHE A 5 -5.350 1.230 -3.052 1.00 0.41 H new ATOM 0 HD1 PHE A 5 -4.584 -0.939 -1.506 1.00 0.29 H new ATOM 0 HD2 PHE A 5 -7.985 -0.634 -4.004 1.00 0.49 H new ATOM 0 HE1 PHE A 5 -4.645 -3.297 -1.673 1.00 0.29 H new ATOM 0 HE2 PHE A 5 -8.015 -3.104 -4.210 1.00 0.51 H new ATOM 0 HZ PHE A 5 -6.312 -4.420 -2.989 1.00 0.41 H new ATOM 65 N PRO A 6 -6.978 3.204 0.104 1.00 0.47 N ATOM 66 CA PRO A 6 -7.372 4.590 0.308 1.00 0.61 C ATOM 67 C PRO A 6 -6.201 5.546 0.233 1.00 0.46 C ATOM 68 O PRO A 6 -5.073 5.201 0.574 1.00 0.48 O ATOM 69 CB PRO A 6 -7.974 4.580 1.703 1.00 0.79 C ATOM 70 CG PRO A 6 -7.398 3.420 2.344 1.00 0.74 C ATOM 71 CD PRO A 6 -7.217 2.421 1.258 1.00 0.64 C ATOM 0 HA PRO A 6 -8.059 4.937 -0.464 1.00 0.61 H new ATOM 0 HB2 PRO A 6 -7.731 5.494 2.246 1.00 0.79 H new ATOM 0 HB3 PRO A 6 -9.061 4.512 1.664 1.00 0.79 H new ATOM 0 HG2 PRO A 6 -6.447 3.664 2.817 1.00 0.74 H new ATOM 0 HG3 PRO A 6 -8.054 3.037 3.126 1.00 0.74 H new ATOM 0 HD2 PRO A 6 -6.381 1.753 1.466 1.00 0.64 H new ATOM 0 HD3 PRO A 6 -8.102 1.796 1.139 1.00 0.64 H new ATOM 79 N GLU A 7 -6.496 6.761 -0.210 1.00 0.39 N ATOM 80 CA GLU A 7 -5.478 7.748 -0.510 1.00 0.36 C ATOM 81 C GLU A 7 -4.584 8.049 0.686 1.00 0.32 C ATOM 82 O GLU A 7 -3.430 8.413 0.504 1.00 0.38 O ATOM 83 CB GLU A 7 -6.118 9.014 -1.072 1.00 0.54 C ATOM 84 CG GLU A 7 -7.267 9.526 -0.243 1.00 0.88 C ATOM 85 CD GLU A 7 -6.840 10.522 0.813 1.00 1.77 C ATOM 86 OE1 GLU A 7 -6.263 11.566 0.454 1.00 2.36 O ATOM 87 OE2 GLU A 7 -7.078 10.260 2.011 1.00 2.46 O ATOM 0 H GLU A 7 -7.449 7.086 -0.370 1.00 0.39 H new ATOM 0 HA GLU A 7 -4.824 7.325 -1.273 1.00 0.36 H new ATOM 0 HB2 GLU A 7 -5.359 9.793 -1.147 1.00 0.54 H new ATOM 0 HB3 GLU A 7 -6.471 8.815 -2.084 1.00 0.54 H new ATOM 0 HG2 GLU A 7 -8.001 9.994 -0.899 1.00 0.88 H new ATOM 0 HG3 GLU A 7 -7.762 8.684 0.240 1.00 0.88 H new ATOM 94 N GLN A 8 -5.110 7.896 1.899 1.00 0.40 N ATOM 95 CA GLN A 8 -4.298 8.035 3.106 1.00 0.58 C ATOM 96 C GLN A 8 -3.119 7.076 3.055 1.00 0.56 C ATOM 97 O GLN A 8 -1.963 7.488 2.983 1.00 0.60 O ATOM 98 CB GLN A 8 -5.117 7.723 4.362 1.00 0.78 C ATOM 99 CG GLN A 8 -6.617 7.751 4.152 1.00 1.62 C ATOM 100 CD GLN A 8 -7.407 7.689 5.450 1.00 1.94 C ATOM 101 OE1 GLN A 8 -8.507 8.234 5.547 1.00 2.74 O ATOM 102 NE2 GLN A 8 -6.856 7.020 6.456 1.00 1.96 N ATOM 0 H GLN A 8 -6.091 7.677 2.072 1.00 0.40 H new ATOM 0 HA GLN A 8 -3.948 9.066 3.150 1.00 0.58 H new ATOM 0 HB2 GLN A 8 -4.832 6.738 4.732 1.00 0.78 H new ATOM 0 HB3 GLN A 8 -4.857 8.442 5.139 1.00 0.78 H new ATOM 0 HG2 GLN A 8 -6.885 8.661 3.615 1.00 1.62 H new ATOM 0 HG3 GLN A 8 -6.904 6.911 3.519 1.00 1.62 H new ATOM 0 HE21 GLN A 8 -5.943 6.582 6.337 1.00 1.96 H new ATOM 0 HE22 GLN A 8 -7.346 6.944 7.347 1.00 1.96 H new ATOM 111 N THR A 9 -3.439 5.790 3.046 1.00 0.57 N ATOM 112 CA THR A 9 -2.463 4.740 3.072 1.00 0.61 C ATOM 113 C THR A 9 -1.610 4.763 1.837 1.00 0.45 C ATOM 114 O THR A 9 -0.430 4.408 1.863 1.00 0.45 O ATOM 115 CB THR A 9 -3.138 3.381 3.225 1.00 0.77 C ATOM 116 OG1 THR A 9 -4.105 3.183 2.191 1.00 0.71 O ATOM 117 CG2 THR A 9 -3.811 3.269 4.576 1.00 0.91 C ATOM 0 H THR A 9 -4.402 5.454 3.020 1.00 0.57 H new ATOM 0 HA THR A 9 -1.817 4.907 3.934 1.00 0.61 H new ATOM 0 HB THR A 9 -2.369 2.612 3.147 1.00 0.77 H new ATOM 0 HG1 THR A 9 -4.261 4.029 1.722 1.00 0.71 H new ATOM 0 HG21 THR A 9 -4.287 2.292 4.666 1.00 0.91 H new ATOM 0 HG22 THR A 9 -3.067 3.384 5.364 1.00 0.91 H new ATOM 0 HG23 THR A 9 -4.565 4.050 4.673 1.00 0.91 H new ATOM 125 N ILE A 10 -2.229 5.182 0.763 1.00 0.35 N ATOM 126 CA ILE A 10 -1.547 5.378 -0.486 1.00 0.29 C ATOM 127 C ILE A 10 -0.379 6.290 -0.260 1.00 0.19 C ATOM 128 O ILE A 10 0.760 5.910 -0.483 1.00 0.20 O ATOM 129 CB ILE A 10 -2.484 5.984 -1.534 1.00 0.37 C ATOM 130 CG1 ILE A 10 -3.484 4.938 -1.992 1.00 0.56 C ATOM 131 CG2 ILE A 10 -1.701 6.517 -2.711 1.00 0.57 C ATOM 132 CD1 ILE A 10 -4.484 5.475 -2.970 1.00 0.94 C ATOM 0 H ILE A 10 -3.226 5.397 0.733 1.00 0.35 H new ATOM 0 HA ILE A 10 -1.205 4.413 -0.859 1.00 0.29 H new ATOM 0 HB ILE A 10 -3.021 6.818 -1.083 1.00 0.37 H new ATOM 0 HG12 ILE A 10 -2.948 4.106 -2.448 1.00 0.56 H new ATOM 0 HG13 ILE A 10 -4.010 4.541 -1.124 1.00 0.56 H new ATOM 0 HG21 ILE A 10 -2.388 6.943 -3.442 1.00 0.57 H new ATOM 0 HG22 ILE A 10 -1.011 7.289 -2.370 1.00 0.57 H new ATOM 0 HG23 ILE A 10 -1.138 5.705 -3.171 1.00 0.57 H new ATOM 0 HD11 ILE A 10 -5.172 4.681 -3.260 1.00 0.94 H new ATOM 0 HD12 ILE A 10 -5.043 6.289 -2.509 1.00 0.94 H new ATOM 0 HD13 ILE A 10 -3.965 5.847 -3.854 1.00 0.94 H new ATOM 144 N LYS A 11 -0.672 7.448 0.284 1.00 0.24 N ATOM 145 CA LYS A 11 0.321 8.451 0.544 1.00 0.32 C ATOM 146 C LYS A 11 1.321 7.992 1.579 1.00 0.34 C ATOM 147 O LYS A 11 2.448 8.449 1.560 1.00 0.38 O ATOM 148 CB LYS A 11 -0.346 9.752 0.945 1.00 0.47 C ATOM 149 CG LYS A 11 -1.253 10.284 -0.145 1.00 0.54 C ATOM 150 CD LYS A 11 -2.216 11.327 0.394 1.00 0.72 C ATOM 151 CE LYS A 11 -3.041 11.951 -0.717 1.00 1.43 C ATOM 152 NZ LYS A 11 -4.043 12.910 -0.185 1.00 2.14 N ATOM 0 H LYS A 11 -1.616 7.718 0.559 1.00 0.24 H new ATOM 0 HA LYS A 11 0.882 8.624 -0.374 1.00 0.32 H new ATOM 0 HB2 LYS A 11 -0.925 9.597 1.855 1.00 0.47 H new ATOM 0 HB3 LYS A 11 0.418 10.495 1.176 1.00 0.47 H new ATOM 0 HG2 LYS A 11 -0.650 10.721 -0.941 1.00 0.54 H new ATOM 0 HG3 LYS A 11 -1.815 9.461 -0.586 1.00 0.54 H new ATOM 0 HD2 LYS A 11 -2.879 10.867 1.126 1.00 0.72 H new ATOM 0 HD3 LYS A 11 -1.657 12.105 0.914 1.00 0.72 H new ATOM 0 HE2 LYS A 11 -2.381 12.465 -1.416 1.00 1.43 H new ATOM 0 HE3 LYS A 11 -3.550 11.166 -1.277 1.00 1.43 H new ATOM 0 HZ1 LYS A 11 -4.481 13.427 -0.974 1.00 2.14 H new ATOM 0 HZ2 LYS A 11 -4.776 12.391 0.339 1.00 2.14 H new ATOM 0 HZ3 LYS A 11 -3.574 13.584 0.453 1.00 2.14 H new ATOM 166 N GLN A 12 0.913 7.127 2.503 1.00 0.37 N ATOM 167 CA GLN A 12 1.817 6.543 3.436 1.00 0.44 C ATOM 168 C GLN A 12 2.886 5.696 2.734 1.00 0.35 C ATOM 169 O GLN A 12 4.058 5.689 3.113 1.00 0.37 O ATOM 170 CB GLN A 12 0.990 5.708 4.382 1.00 0.55 C ATOM 171 CG GLN A 12 0.701 6.406 5.678 1.00 0.70 C ATOM 172 CD GLN A 12 -0.361 7.475 5.565 1.00 1.45 C ATOM 173 OE1 GLN A 12 -1.548 7.208 5.758 1.00 1.98 O ATOM 174 NE2 GLN A 12 0.057 8.695 5.272 1.00 2.14 N ATOM 0 H GLN A 12 -0.055 6.824 2.610 1.00 0.37 H new ATOM 0 HA GLN A 12 2.359 7.319 3.977 1.00 0.44 H new ATOM 0 HB2 GLN A 12 0.049 5.446 3.899 1.00 0.55 H new ATOM 0 HB3 GLN A 12 1.514 4.774 4.587 1.00 0.55 H new ATOM 0 HG2 GLN A 12 0.385 5.668 6.416 1.00 0.70 H new ATOM 0 HG3 GLN A 12 1.620 6.857 6.051 1.00 0.70 H new ATOM 0 HE21 GLN A 12 1.050 8.871 5.120 1.00 2.14 H new ATOM 0 HE22 GLN A 12 -0.614 9.460 5.198 1.00 2.14 H new ATOM 183 N LEU A 13 2.494 5.009 1.687 1.00 0.30 N ATOM 184 CA LEU A 13 3.396 4.130 0.998 1.00 0.30 C ATOM 185 C LEU A 13 4.128 4.887 -0.081 1.00 0.24 C ATOM 186 O LEU A 13 5.320 4.682 -0.303 1.00 0.29 O ATOM 187 CB LEU A 13 2.620 2.955 0.464 1.00 0.39 C ATOM 188 CG LEU A 13 1.877 2.229 1.570 1.00 0.49 C ATOM 189 CD1 LEU A 13 1.157 1.001 1.056 1.00 0.60 C ATOM 190 CD2 LEU A 13 2.823 1.850 2.698 1.00 0.53 C ATOM 0 H LEU A 13 1.553 5.045 1.296 1.00 0.30 H new ATOM 0 HA LEU A 13 4.155 3.745 1.679 1.00 0.30 H new ATOM 0 HB2 LEU A 13 1.910 3.298 -0.288 1.00 0.39 H new ATOM 0 HB3 LEU A 13 3.301 2.264 -0.033 1.00 0.39 H new ATOM 0 HG LEU A 13 1.125 2.917 1.956 1.00 0.49 H new ATOM 0 HD11 LEU A 13 0.638 0.512 1.880 1.00 0.60 H new ATOM 0 HD12 LEU A 13 0.433 1.295 0.296 1.00 0.60 H new ATOM 0 HD13 LEU A 13 1.880 0.311 0.621 1.00 0.60 H new ATOM 0 HD21 LEU A 13 2.268 1.331 3.479 1.00 0.53 H new ATOM 0 HD22 LEU A 13 3.605 1.196 2.313 1.00 0.53 H new ATOM 0 HD23 LEU A 13 3.275 2.751 3.112 1.00 0.53 H new ATOM 202 N MET A 14 3.408 5.791 -0.731 1.00 0.21 N ATOM 203 CA MET A 14 4.014 6.825 -1.519 1.00 0.28 C ATOM 204 C MET A 14 5.086 7.538 -0.701 1.00 0.26 C ATOM 205 O MET A 14 6.114 7.977 -1.214 1.00 0.34 O ATOM 206 CB MET A 14 2.960 7.831 -1.926 1.00 0.38 C ATOM 207 CG MET A 14 1.800 7.238 -2.694 1.00 0.47 C ATOM 208 SD MET A 14 1.490 8.082 -4.235 1.00 1.34 S ATOM 209 CE MET A 14 2.969 7.512 -5.006 1.00 1.48 C ATOM 0 H MET A 14 2.388 5.818 -0.719 1.00 0.21 H new ATOM 0 HA MET A 14 4.466 6.379 -2.405 1.00 0.28 H new ATOM 0 HB2 MET A 14 2.576 8.320 -1.031 1.00 0.38 H new ATOM 0 HB3 MET A 14 3.428 8.604 -2.536 1.00 0.38 H new ATOM 0 HG2 MET A 14 2.003 6.186 -2.895 1.00 0.47 H new ATOM 0 HG3 MET A 14 0.903 7.277 -2.076 1.00 0.47 H new ATOM 0 HE1 MET A 14 2.775 7.308 -6.059 1.00 1.48 H new ATOM 0 HE2 MET A 14 3.742 8.276 -4.921 1.00 1.48 H new ATOM 0 HE3 MET A 14 3.306 6.599 -4.516 1.00 1.48 H new ATOM 219 N ASP A 15 4.806 7.626 0.588 1.00 0.24 N ATOM 220 CA ASP A 15 5.653 8.296 1.561 1.00 0.32 C ATOM 221 C ASP A 15 7.004 7.616 1.715 1.00 0.28 C ATOM 222 O ASP A 15 8.015 8.300 1.869 1.00 0.34 O ATOM 223 CB ASP A 15 4.927 8.346 2.896 1.00 0.40 C ATOM 224 CG ASP A 15 5.763 8.927 4.018 1.00 0.57 C ATOM 225 OD1 ASP A 15 5.963 10.160 4.038 1.00 0.78 O ATOM 226 OD2 ASP A 15 6.232 8.156 4.879 1.00 0.68 O ATOM 0 H ASP A 15 3.963 7.224 0.997 1.00 0.24 H new ATOM 0 HA ASP A 15 5.851 9.306 1.203 1.00 0.32 H new ATOM 0 HB2 ASP A 15 4.020 8.940 2.785 1.00 0.40 H new ATOM 0 HB3 ASP A 15 4.617 7.338 3.170 1.00 0.40 H new ATOM 231 N LEU A 16 7.052 6.280 1.689 1.00 0.23 N ATOM 232 CA LEU A 16 8.300 5.595 1.673 1.00 0.25 C ATOM 233 C LEU A 16 9.107 5.944 0.428 1.00 0.21 C ATOM 234 O LEU A 16 10.331 5.827 0.399 1.00 0.27 O ATOM 235 CB LEU A 16 7.981 4.147 1.688 1.00 0.36 C ATOM 236 CG LEU A 16 7.678 3.571 3.031 1.00 0.46 C ATOM 237 CD1 LEU A 16 8.631 4.095 4.088 1.00 1.38 C ATOM 238 CD2 LEU A 16 6.246 3.814 3.410 1.00 1.24 C ATOM 0 H LEU A 16 6.231 5.674 1.679 1.00 0.23 H new ATOM 0 HA LEU A 16 8.907 5.883 2.532 1.00 0.25 H new ATOM 0 HB2 LEU A 16 7.125 3.974 1.036 1.00 0.36 H new ATOM 0 HB3 LEU A 16 8.823 3.603 1.260 1.00 0.36 H new ATOM 0 HG LEU A 16 7.826 2.493 2.971 1.00 0.46 H new ATOM 0 HD11 LEU A 16 8.381 3.655 5.053 1.00 1.38 H new ATOM 0 HD12 LEU A 16 9.653 3.828 3.821 1.00 1.38 H new ATOM 0 HD13 LEU A 16 8.544 5.180 4.151 1.00 1.38 H new ATOM 0 HD21 LEU A 16 6.052 3.384 4.393 1.00 1.24 H new ATOM 0 HD22 LEU A 16 6.054 4.887 3.439 1.00 1.24 H new ATOM 0 HD23 LEU A 16 5.591 3.348 2.674 1.00 1.24 H new ATOM 250 N GLY A 17 8.388 6.367 -0.593 1.00 0.20 N ATOM 251 CA GLY A 17 8.993 6.715 -1.862 1.00 0.22 C ATOM 252 C GLY A 17 8.398 5.893 -2.978 1.00 0.18 C ATOM 253 O GLY A 17 8.908 5.864 -4.098 1.00 0.32 O ATOM 0 H GLY A 17 7.374 6.478 -0.566 1.00 0.20 H new ATOM 0 HA2 GLY A 17 8.842 7.775 -2.064 1.00 0.22 H new ATOM 0 HA3 GLY A 17 10.069 6.549 -1.815 1.00 0.22 H new ATOM 257 N PHE A 18 7.304 5.222 -2.660 1.00 0.15 N ATOM 258 CA PHE A 18 6.684 4.281 -3.565 1.00 0.14 C ATOM 259 C PHE A 18 5.566 4.911 -4.350 1.00 0.17 C ATOM 260 O PHE A 18 5.121 6.000 -4.034 1.00 0.28 O ATOM 261 CB PHE A 18 6.176 3.122 -2.750 1.00 0.19 C ATOM 262 CG PHE A 18 7.291 2.450 -2.111 1.00 0.22 C ATOM 263 CD1 PHE A 18 8.412 2.043 -2.808 1.00 0.30 C ATOM 264 CD2 PHE A 18 7.227 2.278 -0.799 1.00 0.28 C ATOM 265 CE1 PHE A 18 9.449 1.452 -2.132 1.00 0.39 C ATOM 266 CE2 PHE A 18 8.226 1.718 -0.124 1.00 0.36 C ATOM 267 CZ PHE A 18 9.344 1.296 -0.771 1.00 0.41 C ATOM 0 H PHE A 18 6.824 5.317 -1.765 1.00 0.15 H new ATOM 0 HA PHE A 18 7.420 3.942 -4.294 1.00 0.14 H new ATOM 0 HB2 PHE A 18 5.471 3.475 -1.997 1.00 0.19 H new ATOM 0 HB3 PHE A 18 5.636 2.424 -3.389 1.00 0.19 H new ATOM 0 HD1 PHE A 18 8.472 2.189 -3.876 1.00 0.30 H new ATOM 0 HD2 PHE A 18 6.344 2.600 -0.266 1.00 0.28 H new ATOM 0 HE1 PHE A 18 10.330 1.116 -2.659 1.00 0.39 H new ATOM 0 HE2 PHE A 18 8.148 1.598 0.946 1.00 0.36 H new ATOM 0 HZ PHE A 18 10.149 0.838 -0.216 1.00 0.41 H new ATOM 277 N PRO A 19 5.142 4.233 -5.408 1.00 0.16 N ATOM 278 CA PRO A 19 4.013 4.626 -6.235 1.00 0.20 C ATOM 279 C PRO A 19 2.664 4.271 -5.625 1.00 0.19 C ATOM 280 O PRO A 19 2.565 3.532 -4.646 1.00 0.23 O ATOM 281 CB PRO A 19 4.232 3.811 -7.487 1.00 0.28 C ATOM 282 CG PRO A 19 4.776 2.560 -6.973 1.00 0.27 C ATOM 283 CD PRO A 19 5.744 2.987 -5.905 1.00 0.20 C ATOM 0 HA PRO A 19 3.976 5.706 -6.380 1.00 0.20 H new ATOM 0 HB2 PRO A 19 3.302 3.653 -8.033 1.00 0.28 H new ATOM 0 HB3 PRO A 19 4.924 4.301 -8.172 1.00 0.28 H new ATOM 0 HG2 PRO A 19 3.991 1.922 -6.567 1.00 0.27 H new ATOM 0 HG3 PRO A 19 5.275 1.991 -7.758 1.00 0.27 H new ATOM 0 HD2 PRO A 19 5.836 2.239 -5.118 1.00 0.20 H new ATOM 0 HD3 PRO A 19 6.744 3.152 -6.306 1.00 0.20 H new ATOM 291 N ARG A 20 1.641 4.813 -6.234 1.00 0.20 N ATOM 292 CA ARG A 20 0.263 4.494 -5.908 1.00 0.18 C ATOM 293 C ARG A 20 0.028 3.019 -6.152 1.00 0.16 C ATOM 294 O ARG A 20 -0.637 2.328 -5.382 1.00 0.15 O ATOM 295 CB ARG A 20 -0.652 5.325 -6.797 1.00 0.21 C ATOM 296 CG ARG A 20 -2.078 4.841 -6.838 1.00 0.25 C ATOM 297 CD ARG A 20 -2.928 5.720 -7.736 1.00 0.40 C ATOM 298 NE ARG A 20 -4.311 5.256 -7.838 1.00 0.63 N ATOM 299 CZ ARG A 20 -5.143 5.636 -8.805 1.00 1.08 C ATOM 300 NH1 ARG A 20 -4.732 6.479 -9.749 1.00 1.68 N ATOM 301 NH2 ARG A 20 -6.385 5.176 -8.828 1.00 1.25 N ATOM 0 H ARG A 20 1.737 5.499 -6.982 1.00 0.20 H new ATOM 0 HA ARG A 20 0.055 4.719 -4.862 1.00 0.18 H new ATOM 0 HB2 ARG A 20 -0.640 6.357 -6.447 1.00 0.21 H new ATOM 0 HB3 ARG A 20 -0.251 5.327 -7.811 1.00 0.21 H new ATOM 0 HG2 ARG A 20 -2.106 3.813 -7.199 1.00 0.25 H new ATOM 0 HG3 ARG A 20 -2.493 4.837 -5.830 1.00 0.25 H new ATOM 0 HD2 ARG A 20 -2.919 6.740 -7.352 1.00 0.40 H new ATOM 0 HD3 ARG A 20 -2.485 5.750 -8.732 1.00 0.40 H new ATOM 0 HE ARG A 20 -4.656 4.607 -7.131 1.00 0.63 H new ATOM 0 HH11 ARG A 20 -3.777 6.836 -9.733 1.00 1.68 H new ATOM 0 HH12 ARG A 20 -5.372 6.768 -10.489 1.00 1.68 H new ATOM 0 HH21 ARG A 20 -6.703 4.531 -8.105 1.00 1.25 H new ATOM 0 HH22 ARG A 20 -7.023 5.467 -9.569 1.00 1.25 H new ATOM 315 N ASP A 21 0.607 2.562 -7.239 1.00 0.19 N ATOM 316 CA ASP A 21 0.591 1.155 -7.609 1.00 0.21 C ATOM 317 C ASP A 21 1.189 0.292 -6.507 1.00 0.19 C ATOM 318 O ASP A 21 0.839 -0.879 -6.373 1.00 0.21 O ATOM 319 CB ASP A 21 1.370 0.943 -8.907 1.00 0.30 C ATOM 320 CG ASP A 21 0.826 1.780 -10.046 1.00 1.14 C ATOM 321 OD1 ASP A 21 1.282 2.929 -10.212 1.00 2.00 O ATOM 322 OD2 ASP A 21 -0.069 1.295 -10.772 1.00 1.22 O ATOM 0 H ASP A 21 1.107 3.156 -7.900 1.00 0.19 H new ATOM 0 HA ASP A 21 -0.447 0.858 -7.756 1.00 0.21 H new ATOM 0 HB2 ASP A 21 2.418 1.193 -8.744 1.00 0.30 H new ATOM 0 HB3 ASP A 21 1.332 -0.111 -9.183 1.00 0.30 H new ATOM 327 N ALA A 22 2.078 0.874 -5.699 1.00 0.19 N ATOM 328 CA ALA A 22 2.699 0.123 -4.616 1.00 0.19 C ATOM 329 C ALA A 22 1.698 -0.125 -3.506 1.00 0.16 C ATOM 330 O ALA A 22 1.766 -1.143 -2.825 1.00 0.18 O ATOM 331 CB ALA A 22 3.921 0.835 -4.068 1.00 0.22 C ATOM 0 H ALA A 22 2.377 1.846 -5.775 1.00 0.19 H new ATOM 0 HA ALA A 22 3.026 -0.833 -5.024 1.00 0.19 H new ATOM 0 HB1 ALA A 22 4.356 0.244 -3.262 1.00 0.22 H new ATOM 0 HB2 ALA A 22 4.656 0.961 -4.863 1.00 0.22 H new ATOM 0 HB3 ALA A 22 3.631 1.813 -3.684 1.00 0.22 H new ATOM 337 N VAL A 23 0.758 0.805 -3.332 1.00 0.14 N ATOM 338 CA VAL A 23 -0.305 0.613 -2.377 1.00 0.13 C ATOM 339 C VAL A 23 -1.144 -0.542 -2.861 1.00 0.12 C ATOM 340 O VAL A 23 -1.363 -1.510 -2.178 1.00 0.14 O ATOM 341 CB VAL A 23 -1.162 1.900 -2.192 1.00 0.15 C ATOM 342 CG1 VAL A 23 -2.516 1.794 -2.843 1.00 0.17 C ATOM 343 CG2 VAL A 23 -1.335 2.219 -0.734 1.00 0.14 C ATOM 0 H VAL A 23 0.721 1.688 -3.841 1.00 0.14 H new ATOM 0 HA VAL A 23 0.115 0.393 -1.395 1.00 0.13 H new ATOM 0 HB VAL A 23 -0.617 2.705 -2.685 1.00 0.15 H new ATOM 0 HG11 VAL A 23 -3.070 2.719 -2.683 1.00 0.17 H new ATOM 0 HG12 VAL A 23 -2.393 1.626 -3.913 1.00 0.17 H new ATOM 0 HG13 VAL A 23 -3.066 0.961 -2.405 1.00 0.17 H new ATOM 0 HG21 VAL A 23 -1.937 3.122 -0.628 1.00 0.14 H new ATOM 0 HG22 VAL A 23 -1.836 1.388 -0.237 1.00 0.14 H new ATOM 0 HG23 VAL A 23 -0.358 2.379 -0.278 1.00 0.14 H new ATOM 353 N VAL A 24 -1.535 -0.472 -4.084 1.00 0.12 N ATOM 354 CA VAL A 24 -2.406 -1.471 -4.623 1.00 0.13 C ATOM 355 C VAL A 24 -1.782 -2.856 -4.609 1.00 0.15 C ATOM 356 O VAL A 24 -2.387 -3.776 -4.084 1.00 0.19 O ATOM 357 CB VAL A 24 -2.870 -1.073 -6.019 1.00 0.17 C ATOM 358 CG1 VAL A 24 -3.462 -2.265 -6.752 1.00 0.21 C ATOM 359 CG2 VAL A 24 -3.890 0.043 -5.903 1.00 0.20 C ATOM 0 H VAL A 24 -1.268 0.266 -4.736 1.00 0.12 H new ATOM 0 HA VAL A 24 -3.280 -1.529 -3.975 1.00 0.13 H new ATOM 0 HB VAL A 24 -2.014 -0.723 -6.595 1.00 0.17 H new ATOM 0 HG11 VAL A 24 -3.786 -1.957 -7.746 1.00 0.21 H new ATOM 0 HG12 VAL A 24 -2.708 -3.047 -6.843 1.00 0.21 H new ATOM 0 HG13 VAL A 24 -4.317 -2.647 -6.194 1.00 0.21 H new ATOM 0 HG21 VAL A 24 -4.227 0.333 -6.898 1.00 0.20 H new ATOM 0 HG22 VAL A 24 -4.742 -0.302 -5.318 1.00 0.20 H new ATOM 0 HG23 VAL A 24 -3.435 0.902 -5.409 1.00 0.20 H new ATOM 369 N LYS A 25 -0.568 -3.003 -5.110 1.00 0.15 N ATOM 370 CA LYS A 25 0.047 -4.315 -5.160 1.00 0.17 C ATOM 371 C LYS A 25 0.205 -4.884 -3.759 1.00 0.17 C ATOM 372 O LYS A 25 -0.024 -6.068 -3.531 1.00 0.20 O ATOM 373 CB LYS A 25 1.402 -4.245 -5.850 1.00 0.22 C ATOM 374 CG LYS A 25 1.310 -3.940 -7.332 1.00 0.32 C ATOM 375 CD LYS A 25 2.686 -3.760 -7.929 1.00 1.06 C ATOM 376 CE LYS A 25 2.628 -3.565 -9.434 1.00 1.36 C ATOM 377 NZ LYS A 25 3.960 -3.754 -10.062 1.00 2.00 N ATOM 0 H LYS A 25 0.002 -2.244 -5.482 1.00 0.15 H new ATOM 0 HA LYS A 25 -0.604 -4.974 -5.734 1.00 0.17 H new ATOM 0 HB2 LYS A 25 2.008 -3.479 -5.366 1.00 0.22 H new ATOM 0 HB3 LYS A 25 1.920 -5.194 -5.714 1.00 0.22 H new ATOM 0 HG2 LYS A 25 0.790 -4.750 -7.843 1.00 0.32 H new ATOM 0 HG3 LYS A 25 0.721 -3.036 -7.486 1.00 0.32 H new ATOM 0 HD2 LYS A 25 3.171 -2.899 -7.470 1.00 1.06 H new ATOM 0 HD3 LYS A 25 3.299 -4.632 -7.699 1.00 1.06 H new ATOM 0 HE2 LYS A 25 1.918 -4.271 -9.866 1.00 1.36 H new ATOM 0 HE3 LYS A 25 2.258 -2.564 -9.658 1.00 1.36 H new ATOM 0 HZ1 LYS A 25 3.882 -3.613 -11.090 1.00 2.00 H new ATOM 0 HZ2 LYS A 25 4.631 -3.064 -9.668 1.00 2.00 H new ATOM 0 HZ3 LYS A 25 4.301 -4.717 -9.869 1.00 2.00 H new ATOM 391 N ALA A 26 0.550 -4.026 -2.810 1.00 0.18 N ATOM 392 CA ALA A 26 0.862 -4.480 -1.477 1.00 0.21 C ATOM 393 C ALA A 26 -0.398 -4.708 -0.683 1.00 0.18 C ATOM 394 O ALA A 26 -0.518 -5.686 0.053 1.00 0.24 O ATOM 395 CB ALA A 26 1.747 -3.476 -0.779 1.00 0.26 C ATOM 0 H ALA A 26 0.619 -3.017 -2.944 1.00 0.18 H new ATOM 0 HA ALA A 26 1.395 -5.428 -1.552 1.00 0.21 H new ATOM 0 HB1 ALA A 26 1.976 -3.830 0.226 1.00 0.26 H new ATOM 0 HB2 ALA A 26 2.673 -3.355 -1.341 1.00 0.26 H new ATOM 0 HB3 ALA A 26 1.232 -2.517 -0.718 1.00 0.26 H new ATOM 401 N LEU A 27 -1.335 -3.798 -0.834 1.00 0.13 N ATOM 402 CA LEU A 27 -2.560 -3.840 -0.097 1.00 0.14 C ATOM 403 C LEU A 27 -3.446 -4.919 -0.683 1.00 0.14 C ATOM 404 O LEU A 27 -4.288 -5.459 -0.013 1.00 0.19 O ATOM 405 CB LEU A 27 -3.243 -2.476 -0.122 1.00 0.17 C ATOM 406 CG LEU A 27 -2.568 -1.342 0.643 1.00 0.19 C ATOM 407 CD1 LEU A 27 -2.911 -1.400 2.099 1.00 0.75 C ATOM 408 CD2 LEU A 27 -1.093 -1.392 0.491 1.00 0.70 C ATOM 0 H LEU A 27 -1.260 -3.009 -1.476 1.00 0.13 H new ATOM 0 HA LEU A 27 -2.360 -4.080 0.947 1.00 0.14 H new ATOM 0 HB2 LEU A 27 -3.343 -2.168 -1.163 1.00 0.17 H new ATOM 0 HB3 LEU A 27 -4.252 -2.596 0.274 1.00 0.17 H new ATOM 0 HG LEU A 27 -2.937 -0.407 0.221 1.00 0.19 H new ATOM 0 HD11 LEU A 27 -2.417 -0.581 2.622 1.00 0.75 H new ATOM 0 HD12 LEU A 27 -3.990 -1.311 2.222 1.00 0.75 H new ATOM 0 HD13 LEU A 27 -2.575 -2.350 2.514 1.00 0.75 H new ATOM 0 HD21 LEU A 27 -0.642 -0.571 1.048 1.00 0.70 H new ATOM 0 HD22 LEU A 27 -0.719 -2.341 0.877 1.00 0.70 H new ATOM 0 HD23 LEU A 27 -0.833 -1.301 -0.564 1.00 0.70 H new ATOM 420 N LYS A 28 -3.287 -5.198 -1.961 1.00 0.13 N ATOM 421 CA LYS A 28 -3.889 -6.387 -2.535 1.00 0.20 C ATOM 422 C LYS A 28 -3.355 -7.648 -1.848 1.00 0.27 C ATOM 423 O LYS A 28 -4.128 -8.544 -1.512 1.00 0.38 O ATOM 424 CB LYS A 28 -3.644 -6.479 -4.049 1.00 0.25 C ATOM 425 CG LYS A 28 -4.520 -5.586 -4.894 1.00 0.34 C ATOM 426 CD LYS A 28 -5.925 -6.044 -4.771 1.00 1.34 C ATOM 427 CE LYS A 28 -6.190 -7.295 -5.591 1.00 1.74 C ATOM 428 NZ LYS A 28 -7.620 -7.694 -5.549 1.00 2.53 N ATOM 0 H LYS A 28 -2.753 -4.627 -2.616 1.00 0.13 H new ATOM 0 HA LYS A 28 -4.964 -6.313 -2.370 1.00 0.20 H new ATOM 0 HB2 LYS A 28 -2.601 -6.233 -4.248 1.00 0.25 H new ATOM 0 HB3 LYS A 28 -3.794 -7.512 -4.364 1.00 0.25 H new ATOM 0 HG2 LYS A 28 -4.430 -4.550 -4.567 1.00 0.34 H new ATOM 0 HG3 LYS A 28 -4.201 -5.620 -5.936 1.00 0.34 H new ATOM 0 HD2 LYS A 28 -6.151 -6.243 -3.723 1.00 1.34 H new ATOM 0 HD3 LYS A 28 -6.595 -5.249 -5.096 1.00 1.34 H new ATOM 0 HE2 LYS A 28 -5.892 -7.121 -6.625 1.00 1.74 H new ATOM 0 HE3 LYS A 28 -5.574 -8.112 -5.215 1.00 1.74 H new ATOM 0 HZ1 LYS A 28 -7.758 -8.552 -6.121 1.00 2.53 H new ATOM 0 HZ2 LYS A 28 -7.898 -7.885 -4.565 1.00 2.53 H new ATOM 0 HZ3 LYS A 28 -8.206 -6.925 -5.931 1.00 2.53 H new ATOM 442 N GLN A 29 -2.038 -7.714 -1.619 1.00 0.30 N ATOM 443 CA GLN A 29 -1.439 -8.868 -0.992 1.00 0.48 C ATOM 444 C GLN A 29 -1.821 -8.973 0.485 1.00 0.37 C ATOM 445 O GLN A 29 -1.894 -10.068 1.043 1.00 0.49 O ATOM 446 CB GLN A 29 0.065 -8.749 -1.157 1.00 0.75 C ATOM 447 CG GLN A 29 0.501 -8.824 -2.604 1.00 0.84 C ATOM 448 CD GLN A 29 1.968 -8.509 -2.850 1.00 0.77 C ATOM 449 OE1 GLN A 29 2.591 -9.101 -3.730 1.00 1.50 O ATOM 450 NE2 GLN A 29 2.525 -7.552 -2.122 1.00 0.55 N ATOM 0 H GLN A 29 -1.378 -6.975 -1.863 1.00 0.30 H new ATOM 0 HA GLN A 29 -1.806 -9.778 -1.467 1.00 0.48 H new ATOM 0 HB2 GLN A 29 0.400 -7.804 -0.729 1.00 0.75 H new ATOM 0 HB3 GLN A 29 0.552 -9.544 -0.593 1.00 0.75 H new ATOM 0 HG2 GLN A 29 0.292 -9.826 -2.979 1.00 0.84 H new ATOM 0 HG3 GLN A 29 -0.106 -8.132 -3.187 1.00 0.84 H new ATOM 0 HE21 GLN A 29 1.982 -7.079 -1.399 1.00 0.55 H new ATOM 0 HE22 GLN A 29 3.497 -7.288 -2.284 1.00 0.55 H new ATOM 459 N THR A 30 -2.068 -7.829 1.110 1.00 0.26 N ATOM 460 CA THR A 30 -2.367 -7.769 2.526 1.00 0.27 C ATOM 461 C THR A 30 -3.854 -7.568 2.801 1.00 0.23 C ATOM 462 O THR A 30 -4.319 -7.707 3.933 1.00 0.31 O ATOM 463 CB THR A 30 -1.604 -6.603 3.142 1.00 0.28 C ATOM 464 OG1 THR A 30 -1.908 -5.395 2.432 1.00 0.27 O ATOM 465 CG2 THR A 30 -0.115 -6.854 3.094 1.00 0.33 C ATOM 0 H THR A 30 -2.066 -6.921 0.646 1.00 0.26 H new ATOM 0 HA THR A 30 -2.069 -8.722 2.964 1.00 0.27 H new ATOM 0 HB THR A 30 -1.909 -6.504 4.184 1.00 0.28 H new ATOM 0 HG1 THR A 30 -1.345 -5.335 1.632 1.00 0.27 H new ATOM 0 HG21 THR A 30 0.411 -6.009 3.539 1.00 0.33 H new ATOM 0 HG22 THR A 30 0.119 -7.761 3.651 1.00 0.33 H new ATOM 0 HG23 THR A 30 0.201 -6.973 2.058 1.00 0.33 H new ATOM 473 N ASN A 31 -4.576 -7.227 1.746 1.00 0.19 N ATOM 474 CA ASN A 31 -5.988 -6.858 1.811 1.00 0.19 C ATOM 475 C ASN A 31 -6.196 -5.528 2.537 1.00 0.20 C ATOM 476 O ASN A 31 -7.023 -5.423 3.445 1.00 0.28 O ATOM 477 CB ASN A 31 -6.843 -7.963 2.440 1.00 0.26 C ATOM 478 CG ASN A 31 -7.213 -9.054 1.450 1.00 0.68 C ATOM 479 OD1 ASN A 31 -8.274 -9.669 1.559 1.00 1.38 O ATOM 480 ND2 ASN A 31 -6.346 -9.306 0.482 1.00 1.15 N ATOM 0 H ASN A 31 -4.193 -7.197 0.801 1.00 0.19 H new ATOM 0 HA ASN A 31 -6.322 -6.730 0.781 1.00 0.19 H new ATOM 0 HB2 ASN A 31 -6.300 -8.405 3.276 1.00 0.26 H new ATOM 0 HB3 ASN A 31 -7.754 -7.524 2.848 1.00 0.26 H new ATOM 0 HD21 ASN A 31 -6.547 -10.031 -0.207 1.00 1.15 H new ATOM 0 HD22 ASN A 31 -5.477 -8.775 0.425 1.00 1.15 H new ATOM 487 N GLY A 32 -5.459 -4.499 2.107 1.00 0.17 N ATOM 488 CA GLY A 32 -5.724 -3.159 2.554 1.00 0.21 C ATOM 489 C GLY A 32 -5.166 -2.754 3.925 1.00 0.21 C ATOM 490 O GLY A 32 -5.490 -1.664 4.390 1.00 0.33 O ATOM 0 H GLY A 32 -4.681 -4.584 1.453 1.00 0.17 H new ATOM 0 HA2 GLY A 32 -5.325 -2.470 1.810 1.00 0.21 H new ATOM 0 HA3 GLY A 32 -6.805 -3.017 2.574 1.00 0.21 H new ATOM 494 N ASN A 33 -4.358 -3.576 4.608 1.00 0.19 N ATOM 495 CA ASN A 33 -3.778 -3.116 5.859 1.00 0.23 C ATOM 496 C ASN A 33 -2.350 -2.573 5.658 1.00 0.21 C ATOM 497 O ASN A 33 -1.492 -3.221 5.065 1.00 0.30 O ATOM 498 CB ASN A 33 -3.909 -4.197 6.945 1.00 0.28 C ATOM 499 CG ASN A 33 -2.919 -5.343 6.899 1.00 0.33 C ATOM 500 OD1 ASN A 33 -2.643 -5.972 7.923 1.00 0.63 O ATOM 501 ND2 ASN A 33 -2.362 -5.610 5.748 1.00 0.38 N ATOM 0 H ASN A 33 -4.104 -4.522 4.325 1.00 0.19 H new ATOM 0 HA ASN A 33 -4.346 -2.260 6.224 1.00 0.23 H new ATOM 0 HB2 ASN A 33 -3.821 -3.712 7.917 1.00 0.28 H new ATOM 0 HB3 ASN A 33 -4.914 -4.615 6.887 1.00 0.28 H new ATOM 0 HD21 ASN A 33 -1.674 -6.360 5.676 1.00 0.38 H new ATOM 0 HD22 ASN A 33 -2.615 -5.069 4.921 1.00 0.38 H new ATOM 508 N ALA A 34 -2.132 -1.347 6.140 1.00 0.20 N ATOM 509 CA ALA A 34 -1.011 -0.503 5.702 1.00 0.25 C ATOM 510 C ALA A 34 0.371 -0.897 6.218 1.00 0.23 C ATOM 511 O ALA A 34 1.354 -0.724 5.501 1.00 0.35 O ATOM 512 CB ALA A 34 -1.299 0.947 6.052 1.00 0.38 C ATOM 0 H ALA A 34 -2.726 -0.909 6.845 1.00 0.20 H new ATOM 0 HA ALA A 34 -0.952 -0.655 4.624 1.00 0.25 H new ATOM 0 HB1 ALA A 34 -0.467 1.572 5.727 1.00 0.38 H new ATOM 0 HB2 ALA A 34 -2.212 1.268 5.550 1.00 0.38 H new ATOM 0 HB3 ALA A 34 -1.425 1.043 7.130 1.00 0.38 H new ATOM 518 N GLU A 35 0.489 -1.393 7.434 1.00 0.24 N ATOM 519 CA GLU A 35 1.766 -1.768 7.942 1.00 0.26 C ATOM 520 C GLU A 35 2.324 -2.914 7.160 1.00 0.20 C ATOM 521 O GLU A 35 3.461 -2.916 6.656 1.00 0.19 O ATOM 522 CB GLU A 35 1.596 -2.137 9.383 1.00 0.39 C ATOM 523 CG GLU A 35 2.525 -1.414 10.289 1.00 0.69 C ATOM 524 CD GLU A 35 3.896 -2.048 10.379 1.00 1.48 C ATOM 525 OE1 GLU A 35 4.066 -3.016 11.145 1.00 2.04 O ATOM 526 OE2 GLU A 35 4.817 -1.574 9.678 1.00 1.82 O ATOM 0 H GLU A 35 -0.290 -1.540 8.076 1.00 0.24 H new ATOM 0 HA GLU A 35 2.469 -0.940 7.850 1.00 0.26 H new ATOM 0 HB2 GLU A 35 0.570 -1.929 9.685 1.00 0.39 H new ATOM 0 HB3 GLU A 35 1.751 -3.210 9.497 1.00 0.39 H new ATOM 0 HG2 GLU A 35 2.631 -0.386 9.943 1.00 0.69 H new ATOM 0 HG3 GLU A 35 2.087 -1.371 11.286 1.00 0.69 H new ATOM 533 N PHE A 36 1.464 -3.862 7.039 1.00 0.19 N ATOM 534 CA PHE A 36 1.714 -5.043 6.271 1.00 0.21 C ATOM 535 C PHE A 36 1.916 -4.672 4.824 1.00 0.21 C ATOM 536 O PHE A 36 2.614 -5.354 4.089 1.00 0.30 O ATOM 537 CB PHE A 36 0.531 -5.978 6.432 1.00 0.26 C ATOM 538 CG PHE A 36 0.610 -6.776 7.689 1.00 0.35 C ATOM 539 CD1 PHE A 36 0.750 -6.125 8.890 1.00 0.39 C ATOM 540 CD2 PHE A 36 0.557 -8.158 7.680 1.00 0.45 C ATOM 541 CE1 PHE A 36 0.838 -6.804 10.051 1.00 0.50 C ATOM 542 CE2 PHE A 36 0.643 -8.865 8.865 1.00 0.56 C ATOM 543 CZ PHE A 36 0.785 -8.183 10.059 1.00 0.57 C ATOM 0 H PHE A 36 0.544 -3.844 7.479 1.00 0.19 H new ATOM 0 HA PHE A 36 2.617 -5.544 6.620 1.00 0.21 H new ATOM 0 HB2 PHE A 36 -0.392 -5.397 6.430 1.00 0.26 H new ATOM 0 HB3 PHE A 36 0.485 -6.653 5.577 1.00 0.26 H new ATOM 0 HD1 PHE A 36 0.790 -5.046 8.905 1.00 0.39 H new ATOM 0 HD2 PHE A 36 0.448 -8.687 6.744 1.00 0.45 H new ATOM 0 HE1 PHE A 36 0.951 -6.266 10.980 1.00 0.50 H new ATOM 0 HE2 PHE A 36 0.599 -9.944 8.858 1.00 0.56 H new ATOM 0 HZ PHE A 36 0.854 -8.725 10.991 1.00 0.57 H new ATOM 553 N ALA A 37 1.327 -3.552 4.445 1.00 0.27 N ATOM 554 CA ALA A 37 1.357 -3.091 3.081 1.00 0.40 C ATOM 555 C ALA A 37 2.755 -2.712 2.662 1.00 0.29 C ATOM 556 O ALA A 37 3.275 -3.212 1.682 1.00 0.28 O ATOM 557 CB ALA A 37 0.461 -1.896 2.966 1.00 0.64 C ATOM 0 H ALA A 37 0.815 -2.940 5.080 1.00 0.27 H new ATOM 0 HA ALA A 37 1.017 -3.895 2.428 1.00 0.40 H new ATOM 0 HB1 ALA A 37 0.470 -1.532 1.939 1.00 0.64 H new ATOM 0 HB2 ALA A 37 -0.556 -2.175 3.243 1.00 0.64 H new ATOM 0 HB3 ALA A 37 0.815 -1.110 3.633 1.00 0.64 H new ATOM 563 N ALA A 38 3.357 -1.837 3.431 1.00 0.29 N ATOM 564 CA ALA A 38 4.689 -1.364 3.157 1.00 0.29 C ATOM 565 C ALA A 38 5.640 -2.527 3.112 1.00 0.19 C ATOM 566 O ALA A 38 6.463 -2.617 2.222 1.00 0.19 O ATOM 567 CB ALA A 38 5.136 -0.365 4.203 1.00 0.40 C ATOM 0 H ALA A 38 2.934 -1.433 4.267 1.00 0.29 H new ATOM 0 HA ALA A 38 4.686 -0.861 2.190 1.00 0.29 H new ATOM 0 HB1 ALA A 38 6.145 -0.024 3.972 1.00 0.40 H new ATOM 0 HB2 ALA A 38 4.456 0.487 4.206 1.00 0.40 H new ATOM 0 HB3 ALA A 38 5.129 -0.838 5.185 1.00 0.40 H new ATOM 573 N SER A 39 5.465 -3.465 4.024 1.00 0.17 N ATOM 574 CA SER A 39 6.385 -4.565 4.142 1.00 0.25 C ATOM 575 C SER A 39 6.178 -5.494 2.963 1.00 0.29 C ATOM 576 O SER A 39 7.095 -6.177 2.512 1.00 0.38 O ATOM 577 CB SER A 39 6.140 -5.290 5.464 1.00 0.34 C ATOM 578 OG SER A 39 6.206 -4.385 6.557 1.00 0.38 O ATOM 0 H SER A 39 4.693 -3.481 4.690 1.00 0.17 H new ATOM 0 HA SER A 39 7.415 -4.209 4.136 1.00 0.25 H new ATOM 0 HB2 SER A 39 5.162 -5.772 5.444 1.00 0.34 H new ATOM 0 HB3 SER A 39 6.881 -6.079 5.594 1.00 0.34 H new ATOM 0 HG SER A 39 5.366 -3.884 6.618 1.00 0.38 H new ATOM 584 N LEU A 40 4.959 -5.480 2.447 1.00 0.29 N ATOM 585 CA LEU A 40 4.585 -6.308 1.364 1.00 0.39 C ATOM 586 C LEU A 40 4.956 -5.660 0.054 1.00 0.40 C ATOM 587 O LEU A 40 5.190 -6.335 -0.936 1.00 0.56 O ATOM 588 CB LEU A 40 3.098 -6.521 1.453 1.00 0.45 C ATOM 589 CG LEU A 40 2.637 -7.974 1.634 1.00 0.48 C ATOM 590 CD1 LEU A 40 3.242 -8.884 0.580 1.00 0.84 C ATOM 591 CD2 LEU A 40 2.993 -8.476 3.027 1.00 1.12 C ATOM 0 H LEU A 40 4.209 -4.878 2.788 1.00 0.29 H new ATOM 0 HA LEU A 40 5.107 -7.264 1.412 1.00 0.39 H new ATOM 0 HB2 LEU A 40 2.716 -5.933 2.287 1.00 0.45 H new ATOM 0 HB3 LEU A 40 2.639 -6.125 0.547 1.00 0.45 H new ATOM 0 HG LEU A 40 1.554 -7.994 1.515 1.00 0.48 H new ATOM 0 HD11 LEU A 40 2.895 -9.905 0.738 1.00 0.84 H new ATOM 0 HD12 LEU A 40 2.937 -8.546 -0.411 1.00 0.84 H new ATOM 0 HD13 LEU A 40 4.329 -8.855 0.655 1.00 0.84 H new ATOM 0 HD21 LEU A 40 2.659 -9.508 3.138 1.00 1.12 H new ATOM 0 HD22 LEU A 40 4.073 -8.427 3.166 1.00 1.12 H new ATOM 0 HD23 LEU A 40 2.502 -7.853 3.775 1.00 1.12 H new ATOM 603 N LEU A 41 4.961 -4.344 0.011 1.00 0.29 N ATOM 604 CA LEU A 41 5.447 -3.686 -1.160 1.00 0.30 C ATOM 605 C LEU A 41 6.970 -3.774 -1.170 1.00 0.28 C ATOM 606 O LEU A 41 7.606 -3.763 -2.219 1.00 0.34 O ATOM 607 CB LEU A 41 4.861 -2.282 -1.271 1.00 0.31 C ATOM 608 CG LEU A 41 5.415 -1.230 -0.352 1.00 0.26 C ATOM 609 CD1 LEU A 41 6.798 -0.876 -0.778 1.00 0.65 C ATOM 610 CD2 LEU A 41 4.497 -0.032 -0.347 1.00 0.43 C ATOM 0 H LEU A 41 4.640 -3.730 0.760 1.00 0.29 H new ATOM 0 HA LEU A 41 5.110 -4.181 -2.071 1.00 0.30 H new ATOM 0 HB2 LEU A 41 4.997 -1.940 -2.297 1.00 0.31 H new ATOM 0 HB3 LEU A 41 3.787 -2.350 -1.098 1.00 0.31 H new ATOM 0 HG LEU A 41 5.470 -1.608 0.669 1.00 0.26 H new ATOM 0 HD11 LEU A 41 7.200 -0.113 -0.111 1.00 0.65 H new ATOM 0 HD12 LEU A 41 7.430 -1.763 -0.737 1.00 0.65 H new ATOM 0 HD13 LEU A 41 6.778 -0.492 -1.798 1.00 0.65 H new ATOM 0 HD21 LEU A 41 4.899 0.731 0.320 1.00 0.43 H new ATOM 0 HD22 LEU A 41 4.420 0.372 -1.357 1.00 0.43 H new ATOM 0 HD23 LEU A 41 3.508 -0.333 -0.000 1.00 0.43 H new ATOM 622 N PHE A 42 7.529 -3.861 0.040 1.00 0.25 N ATOM 623 CA PHE A 42 8.960 -3.768 0.272 1.00 0.27 C ATOM 624 C PHE A 42 9.746 -4.844 -0.468 1.00 0.34 C ATOM 625 O PHE A 42 10.971 -4.760 -0.552 1.00 0.41 O ATOM 626 CB PHE A 42 9.276 -3.851 1.756 1.00 0.22 C ATOM 627 CG PHE A 42 9.852 -2.587 2.234 1.00 0.20 C ATOM 628 CD1 PHE A 42 9.005 -1.552 2.402 1.00 0.20 C ATOM 629 CD2 PHE A 42 11.203 -2.413 2.465 1.00 0.25 C ATOM 630 CE1 PHE A 42 9.447 -0.336 2.798 1.00 0.28 C ATOM 631 CE2 PHE A 42 11.678 -1.183 2.878 1.00 0.31 C ATOM 632 CZ PHE A 42 10.793 -0.134 3.044 1.00 0.32 C ATOM 0 H PHE A 42 6.987 -4.000 0.893 1.00 0.25 H new ATOM 0 HA PHE A 42 9.268 -2.798 -0.118 1.00 0.27 H new ATOM 0 HB2 PHE A 42 8.368 -4.077 2.315 1.00 0.22 H new ATOM 0 HB3 PHE A 42 9.974 -4.667 1.939 1.00 0.22 H new ATOM 0 HD1 PHE A 42 7.951 -1.696 2.217 1.00 0.20 H new ATOM 0 HD2 PHE A 42 11.887 -3.237 2.323 1.00 0.25 H new ATOM 0 HE1 PHE A 42 8.748 0.478 2.922 1.00 0.28 H new ATOM 0 HE2 PHE A 42 12.732 -1.042 3.069 1.00 0.31 H new ATOM 0 HZ PHE A 42 11.149 0.834 3.363 1.00 0.32 H new