USER MOD reduce.3.24.130724 H: found=0, std=0, add=365, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 360 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 18 TYR OH : rot 164:sc= 1.34 USER MOD Set 1.2: A 40 SER OG : rot 70:sc= 0.56 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -0.381 K(o=-0.38,f=-1.1!) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 HIS : no HD1:sc= -0.0336 X(o=-0.034,f=-0.0039) USER MOD Single : A 9 GLN : amide:sc= -0.129 X(o=-0.13,f=-0.031) USER MOD Single : A 10 LYS NZ :NH3+ 169:sc= -0.322 (180deg=-0.43) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.0758 USER MOD Single : A 20 HIS : no HD1:sc= 0 X(o=0,f=-0.0016) USER MOD Single : A 21 TYR OH : rot -130:sc= -1.86 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 HIS : no HD1:sc= -0.485 K(o=-0.48,f=-1.4) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0.0364 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 TYR OH : rot 180:sc= -0.525 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -0.827 -0.456 -1.237 1.00 0.11 N ATOM 2 CA MET A 1 0.391 -0.161 -1.982 1.00 42.13 C ATOM 3 C MET A 1 1.231 -1.420 -2.173 1.00 34.24 C ATOM 4 O MET A 1 1.208 -2.324 -1.338 1.00 42.13 O ATOM 5 CB MET A 1 1.212 0.908 -1.258 1.00 55.31 C ATOM 6 CG MET A 1 1.789 1.964 -2.187 1.00 13.12 C ATOM 7 SD MET A 1 1.612 3.635 -1.533 1.00 41.44 S ATOM 8 CE MET A 1 0.165 4.197 -2.427 1.00 34.24 C ATOM 0 H1 MET A 1 -1.382 0.416 -1.120 1.00 0.11 H new ATOM 0 H2 MET A 1 -1.391 -1.158 -1.757 1.00 0.11 H new ATOM 0 H3 MET A 1 -0.578 -0.837 -0.302 1.00 0.11 H new ATOM 0 HA MET A 1 0.103 0.215 -2.964 1.00 42.13 H new ATOM 0 HB2 MET A 1 0.583 1.396 -0.514 1.00 55.31 H new ATOM 0 HB3 MET A 1 2.027 0.425 -0.719 1.00 55.31 H new ATOM 0 HG2 MET A 1 2.845 1.755 -2.357 1.00 13.12 H new ATOM 0 HG3 MET A 1 1.291 1.902 -3.155 1.00 13.12 H new ATOM 0 HE1 MET A 1 -0.072 5.219 -2.130 1.00 34.24 H new ATOM 0 HE2 MET A 1 0.365 4.167 -3.498 1.00 34.24 H new ATOM 0 HE3 MET A 1 -0.680 3.547 -2.197 1.00 34.24 H new ATOM 18 N ASN A 2 1.970 -1.472 -3.276 1.00 73.30 N ATOM 19 CA ASN A 2 2.816 -2.622 -3.576 1.00 13.23 C ATOM 20 C ASN A 2 4.142 -2.177 -4.186 1.00 35.22 C ATOM 21 O ASN A 2 4.212 -1.155 -4.868 1.00 2.42 O ATOM 22 CB ASN A 2 2.096 -3.576 -4.532 1.00 1.45 C ATOM 23 CG ASN A 2 1.328 -4.658 -3.798 1.00 72.13 C ATOM 24 OD1 ASN A 2 1.247 -4.654 -2.570 1.00 14.41 O ATOM 25 ND2 ASN A 2 0.759 -5.593 -4.551 1.00 25.11 N ATOM 0 H ASN A 2 2.000 -0.732 -3.977 1.00 73.30 H new ATOM 0 HA ASN A 2 3.023 -3.143 -2.641 1.00 13.23 H new ATOM 0 HB2 ASN A 2 1.409 -3.008 -5.159 1.00 1.45 H new ATOM 0 HB3 ASN A 2 2.825 -4.039 -5.197 1.00 1.45 H new ATOM 0 HD21 ASN A 2 0.229 -6.347 -4.114 1.00 25.11 H new ATOM 0 HD22 ASN A 2 0.852 -5.557 -5.566 1.00 25.11 H new ATOM 32 N LYS A 3 5.191 -2.953 -3.936 1.00 50.11 N ATOM 33 CA LYS A 3 6.515 -2.642 -4.461 1.00 41.14 C ATOM 34 C LYS A 3 7.457 -3.831 -4.302 1.00 32.21 C ATOM 35 O LYS A 3 8.197 -4.176 -5.223 1.00 13.32 O ATOM 36 CB LYS A 3 7.095 -1.419 -3.747 1.00 63.12 C ATOM 37 CG LYS A 3 7.571 -0.331 -4.694 1.00 5.11 C ATOM 38 CD LYS A 3 8.719 0.465 -4.096 1.00 2.40 C ATOM 39 CE LYS A 3 8.235 1.777 -3.497 1.00 41.12 C ATOM 40 NZ LYS A 3 9.084 2.212 -2.354 1.00 25.21 N ATOM 0 H LYS A 3 5.150 -3.802 -3.373 1.00 50.11 H new ATOM 0 HA LYS A 3 6.414 -2.421 -5.524 1.00 41.14 H new ATOM 0 HB2 LYS A 3 6.338 -1.004 -3.082 1.00 63.12 H new ATOM 0 HB3 LYS A 3 7.930 -1.736 -3.122 1.00 63.12 H new ATOM 0 HG2 LYS A 3 7.889 -0.780 -5.635 1.00 5.11 H new ATOM 0 HG3 LYS A 3 6.743 0.340 -4.925 1.00 5.11 H new ATOM 0 HD2 LYS A 3 9.212 -0.128 -3.326 1.00 2.40 H new ATOM 0 HD3 LYS A 3 9.463 0.668 -4.867 1.00 2.40 H new ATOM 0 HE2 LYS A 3 8.237 2.550 -4.266 1.00 41.12 H new ATOM 0 HE3 LYS A 3 7.204 1.664 -3.161 1.00 41.12 H new ATOM 0 HZ1 LYS A 3 8.721 3.109 -1.974 1.00 25.21 H new ATOM 0 HZ2 LYS A 3 9.062 1.486 -1.609 1.00 25.21 H new ATOM 0 HZ3 LYS A 3 10.063 2.344 -2.679 1.00 25.21 H new ATOM 54 N GLU A 4 7.422 -4.455 -3.128 1.00 41.33 N ATOM 55 CA GLU A 4 8.273 -5.606 -2.850 1.00 52.03 C ATOM 56 C GLU A 4 7.655 -6.886 -3.406 1.00 41.24 C ATOM 57 O GLU A 4 8.358 -7.753 -3.925 1.00 64.34 O ATOM 58 CB GLU A 4 8.499 -5.749 -1.344 1.00 3.22 C ATOM 59 CG GLU A 4 8.974 -4.469 -0.676 1.00 31.33 C ATOM 60 CD GLU A 4 9.817 -4.733 0.556 1.00 5.25 C ATOM 61 OE1 GLU A 4 11.001 -4.335 0.560 1.00 24.02 O ATOM 62 OE2 GLU A 4 9.295 -5.336 1.516 1.00 34.43 O ATOM 0 H GLU A 4 6.814 -4.183 -2.355 1.00 41.33 H new ATOM 0 HA GLU A 4 9.233 -5.443 -3.340 1.00 52.03 H new ATOM 0 HB2 GLU A 4 7.569 -6.071 -0.874 1.00 3.22 H new ATOM 0 HB3 GLU A 4 9.234 -6.535 -1.168 1.00 3.22 H new ATOM 0 HG2 GLU A 4 9.554 -3.884 -1.390 1.00 31.33 H new ATOM 0 HG3 GLU A 4 8.110 -3.866 -0.398 1.00 31.33 H new ATOM 69 N HIS A 5 6.335 -6.997 -3.293 1.00 42.55 N ATOM 70 CA HIS A 5 5.622 -8.170 -3.785 1.00 33.04 C ATOM 71 C HIS A 5 5.439 -8.101 -5.298 1.00 1.12 C ATOM 72 O HIS A 5 5.595 -9.102 -5.998 1.00 21.14 O ATOM 73 CB HIS A 5 4.260 -8.289 -3.100 1.00 12.42 C ATOM 74 CG HIS A 5 3.854 -9.702 -2.815 1.00 13.22 C ATOM 75 ND1 HIS A 5 3.112 -10.063 -1.710 1.00 70.41 N ATOM 76 CD2 HIS A 5 4.089 -10.846 -3.499 1.00 53.43 C ATOM 77 CE1 HIS A 5 2.910 -11.369 -1.726 1.00 52.24 C ATOM 78 NE2 HIS A 5 3.492 -11.867 -2.802 1.00 71.22 N ATOM 0 H HIS A 5 5.738 -6.289 -2.865 1.00 42.55 H new ATOM 0 HA HIS A 5 6.218 -9.052 -3.549 1.00 33.04 H new ATOM 0 HB2 HIS A 5 4.283 -7.731 -2.164 1.00 12.42 H new ATOM 0 HB3 HIS A 5 3.503 -7.823 -3.731 1.00 12.42 H new ATOM 0 HD2 HIS A 5 4.643 -10.938 -4.421 1.00 53.43 H new ATOM 0 HE1 HIS A 5 2.362 -11.933 -0.985 1.00 52.24 H new ATOM 0 HE2 HIS A 5 3.497 -12.851 -3.071 1.00 71.22 H new ATOM 86 N ILE A 6 5.107 -6.914 -5.795 1.00 64.43 N ATOM 87 CA ILE A 6 4.904 -6.716 -7.225 1.00 2.31 C ATOM 88 C ILE A 6 6.126 -7.162 -8.021 1.00 53.01 C ATOM 89 O ILE A 6 6.003 -7.658 -9.142 1.00 32.11 O ATOM 90 CB ILE A 6 4.603 -5.241 -7.551 1.00 44.12 C ATOM 91 CG1 ILE A 6 4.028 -5.115 -8.963 1.00 63.45 C ATOM 92 CG2 ILE A 6 5.863 -4.400 -7.410 1.00 1.43 C ATOM 93 CD1 ILE A 6 3.766 -3.686 -9.384 1.00 65.35 C ATOM 0 H ILE A 6 4.973 -6.076 -5.229 1.00 64.43 H new ATOM 0 HA ILE A 6 4.046 -7.325 -7.510 1.00 2.31 H new ATOM 0 HB ILE A 6 3.861 -4.872 -6.843 1.00 44.12 H new ATOM 0 HG12 ILE A 6 4.720 -5.572 -9.670 1.00 63.45 H new ATOM 0 HG13 ILE A 6 3.096 -5.678 -9.019 1.00 63.45 H new ATOM 0 HG21 ILE A 6 5.634 -3.360 -7.644 1.00 1.43 H new ATOM 0 HG22 ILE A 6 6.234 -4.469 -6.387 1.00 1.43 H new ATOM 0 HG23 ILE A 6 6.625 -4.767 -8.098 1.00 1.43 H new ATOM 0 HD11 ILE A 6 3.359 -3.673 -10.395 1.00 65.35 H new ATOM 0 HD12 ILE A 6 3.051 -3.230 -8.699 1.00 65.35 H new ATOM 0 HD13 ILE A 6 4.699 -3.123 -9.361 1.00 65.35 H new ATOM 105 N LEU A 7 7.304 -6.984 -7.435 1.00 24.23 N ATOM 106 CA LEU A 7 8.550 -7.370 -8.088 1.00 61.43 C ATOM 107 C LEU A 7 8.622 -8.883 -8.274 1.00 15.30 C ATOM 108 O LEU A 7 9.043 -9.370 -9.323 1.00 14.04 O ATOM 109 CB LEU A 7 9.749 -6.888 -7.270 1.00 22.52 C ATOM 110 CG LEU A 7 10.399 -5.584 -7.734 1.00 75.45 C ATOM 111 CD1 LEU A 7 11.124 -5.790 -9.055 1.00 70.41 C ATOM 112 CD2 LEU A 7 9.354 -4.485 -7.863 1.00 63.03 C ATOM 0 H LEU A 7 7.423 -6.575 -6.508 1.00 24.23 H new ATOM 0 HA LEU A 7 8.576 -6.900 -9.071 1.00 61.43 H new ATOM 0 HB2 LEU A 7 9.431 -6.763 -6.235 1.00 22.52 H new ATOM 0 HB3 LEU A 7 10.507 -7.671 -7.278 1.00 22.52 H new ATOM 0 HG LEU A 7 11.130 -5.278 -6.986 1.00 75.45 H new ATOM 0 HD11 LEU A 7 11.580 -4.852 -9.370 1.00 70.41 H new ATOM 0 HD12 LEU A 7 11.899 -6.547 -8.931 1.00 70.41 H new ATOM 0 HD13 LEU A 7 10.413 -6.120 -9.813 1.00 70.41 H new ATOM 0 HD21 LEU A 7 9.834 -3.564 -8.194 1.00 63.03 H new ATOM 0 HD22 LEU A 7 8.600 -4.784 -8.591 1.00 63.03 H new ATOM 0 HD23 LEU A 7 8.879 -4.319 -6.896 1.00 63.03 H new ATOM 124 N ALA A 8 8.205 -9.620 -7.250 1.00 2.25 N ATOM 125 CA ALA A 8 8.218 -11.076 -7.301 1.00 71.44 C ATOM 126 C ALA A 8 7.532 -11.587 -8.564 1.00 53.20 C ATOM 127 O ALA A 8 7.905 -12.627 -9.106 1.00 51.43 O ATOM 128 CB ALA A 8 7.548 -11.655 -6.064 1.00 13.52 C ATOM 0 H ALA A 8 7.854 -9.232 -6.375 1.00 2.25 H new ATOM 0 HA ALA A 8 9.257 -11.404 -7.324 1.00 71.44 H new ATOM 0 HB1 ALA A 8 7.565 -12.744 -6.117 1.00 13.52 H new ATOM 0 HB2 ALA A 8 8.083 -11.326 -5.173 1.00 13.52 H new ATOM 0 HB3 ALA A 8 6.515 -11.311 -6.015 1.00 13.52 H new ATOM 134 N GLN A 9 6.527 -10.849 -9.026 1.00 3.24 N ATOM 135 CA GLN A 9 5.789 -11.229 -10.224 1.00 13.20 C ATOM 136 C GLN A 9 6.731 -11.411 -11.409 1.00 52.54 C ATOM 137 O GLN A 9 6.791 -12.484 -12.010 1.00 11.31 O ATOM 138 CB GLN A 9 4.732 -10.173 -10.554 1.00 5.30 C ATOM 139 CG GLN A 9 3.336 -10.745 -10.736 1.00 11.03 C ATOM 140 CD GLN A 9 2.332 -10.152 -9.767 1.00 73.21 C ATOM 141 OE1 GLN A 9 1.254 -9.711 -10.166 1.00 15.45 O ATOM 142 NE2 GLN A 9 2.681 -10.139 -8.486 1.00 31.40 N ATOM 0 H GLN A 9 6.206 -9.985 -8.589 1.00 3.24 H new ATOM 0 HA GLN A 9 5.293 -12.180 -10.029 1.00 13.20 H new ATOM 0 HB2 GLN A 9 4.710 -9.431 -9.756 1.00 5.30 H new ATOM 0 HB3 GLN A 9 5.024 -9.652 -11.466 1.00 5.30 H new ATOM 0 HG2 GLN A 9 3.002 -10.561 -11.757 1.00 11.03 H new ATOM 0 HG3 GLN A 9 3.370 -11.826 -10.602 1.00 11.03 H new ATOM 0 HE21 GLN A 9 3.585 -10.515 -8.200 1.00 31.40 H new ATOM 0 HE22 GLN A 9 2.045 -9.753 -7.788 1.00 31.40 H new ATOM 151 N LYS A 10 7.465 -10.355 -11.742 1.00 45.42 N ATOM 152 CA LYS A 10 8.406 -10.396 -12.855 1.00 62.54 C ATOM 153 C LYS A 10 9.476 -11.459 -12.624 1.00 1.31 C ATOM 154 O LYS A 10 10.150 -11.887 -13.560 1.00 4.21 O ATOM 155 CB LYS A 10 9.064 -9.028 -13.046 1.00 10.11 C ATOM 156 CG LYS A 10 10.316 -8.833 -12.208 1.00 51.13 C ATOM 157 CD LYS A 10 10.542 -7.368 -11.876 1.00 14.44 C ATOM 158 CE LYS A 10 10.913 -6.566 -13.114 1.00 15.43 C ATOM 159 NZ LYS A 10 11.290 -5.165 -12.775 1.00 60.51 N ATOM 0 H LYS A 10 7.426 -9.459 -11.256 1.00 45.42 H new ATOM 0 HA LYS A 10 7.851 -10.654 -13.757 1.00 62.54 H new ATOM 0 HB2 LYS A 10 9.318 -8.900 -14.098 1.00 10.11 H new ATOM 0 HB3 LYS A 10 8.344 -8.249 -12.795 1.00 10.11 H new ATOM 0 HG2 LYS A 10 10.230 -9.407 -11.285 1.00 51.13 H new ATOM 0 HG3 LYS A 10 11.180 -9.222 -12.747 1.00 51.13 H new ATOM 0 HD2 LYS A 10 9.639 -6.952 -11.429 1.00 14.44 H new ATOM 0 HD3 LYS A 10 11.335 -7.280 -11.133 1.00 14.44 H new ATOM 0 HE2 LYS A 10 11.744 -7.052 -13.626 1.00 15.43 H new ATOM 0 HE3 LYS A 10 10.072 -6.558 -13.807 1.00 15.43 H new ATOM 0 HZ1 LYS A 10 11.712 -4.708 -13.608 1.00 60.51 H new ATOM 0 HZ2 LYS A 10 10.442 -4.638 -12.483 1.00 60.51 H new ATOM 0 HZ3 LYS A 10 11.980 -5.170 -11.997 1.00 60.51 H new ATOM 173 N GLU A 11 9.624 -11.880 -11.372 1.00 4.02 N ATOM 174 CA GLU A 11 10.612 -12.893 -11.019 1.00 43.13 C ATOM 175 C GLU A 11 10.193 -14.265 -11.538 1.00 64.44 C ATOM 176 O GLU A 11 11.028 -15.148 -11.735 1.00 62.53 O ATOM 177 CB GLU A 11 10.802 -12.946 -9.502 1.00 3.41 C ATOM 178 CG GLU A 11 12.255 -12.857 -9.067 1.00 44.40 C ATOM 179 CD GLU A 11 12.564 -13.747 -7.879 1.00 65.12 C ATOM 180 OE1 GLU A 11 12.174 -13.385 -6.750 1.00 0.15 O ATOM 181 OE2 GLU A 11 13.196 -14.805 -8.079 1.00 25.31 O ATOM 0 H GLU A 11 9.073 -11.536 -10.586 1.00 4.02 H new ATOM 0 HA GLU A 11 11.558 -12.620 -11.487 1.00 43.13 H new ATOM 0 HB2 GLU A 11 10.244 -12.128 -9.046 1.00 3.41 H new ATOM 0 HB3 GLU A 11 10.374 -13.874 -9.123 1.00 3.41 H new ATOM 0 HG2 GLU A 11 12.898 -13.136 -9.902 1.00 44.40 H new ATOM 0 HG3 GLU A 11 12.492 -11.824 -8.813 1.00 44.40 H new ATOM 188 N VAL A 12 8.894 -14.437 -11.758 1.00 34.24 N ATOM 189 CA VAL A 12 8.362 -15.701 -12.254 1.00 65.01 C ATOM 190 C VAL A 12 7.815 -15.549 -13.669 1.00 22.21 C ATOM 191 O VAL A 12 7.978 -16.436 -14.508 1.00 20.20 O ATOM 192 CB VAL A 12 7.247 -16.239 -11.339 1.00 32.32 C ATOM 193 CG1 VAL A 12 7.842 -16.934 -10.123 1.00 74.15 C ATOM 194 CG2 VAL A 12 6.315 -15.113 -10.917 1.00 20.34 C ATOM 0 H VAL A 12 8.190 -13.716 -11.600 1.00 34.24 H new ATOM 0 HA VAL A 12 9.189 -16.411 -12.261 1.00 65.01 H new ATOM 0 HB VAL A 12 6.665 -16.972 -11.897 1.00 32.32 H new ATOM 0 HG11 VAL A 12 7.039 -17.308 -9.488 1.00 74.15 H new ATOM 0 HG12 VAL A 12 8.465 -17.767 -10.449 1.00 74.15 H new ATOM 0 HG13 VAL A 12 8.450 -16.226 -9.560 1.00 74.15 H new ATOM 0 HG21 VAL A 12 5.533 -15.511 -10.271 1.00 20.34 H new ATOM 0 HG22 VAL A 12 6.882 -14.355 -10.376 1.00 20.34 H new ATOM 0 HG23 VAL A 12 5.862 -14.665 -11.801 1.00 20.34 H new ATOM 204 N LEU A 13 7.166 -14.420 -13.928 1.00 12.32 N ATOM 205 CA LEU A 13 6.594 -14.150 -15.243 1.00 31.14 C ATOM 206 C LEU A 13 7.624 -14.385 -16.343 1.00 33.30 C ATOM 207 O LEU A 13 8.829 -14.381 -16.092 1.00 23.41 O ATOM 208 CB LEU A 13 6.077 -12.712 -15.311 1.00 4.24 C ATOM 209 CG LEU A 13 4.610 -12.507 -14.934 1.00 75.32 C ATOM 210 CD1 LEU A 13 4.360 -12.948 -13.500 1.00 52.03 C ATOM 211 CD2 LEU A 13 4.208 -11.052 -15.124 1.00 50.15 C ATOM 0 H LEU A 13 7.022 -13.676 -13.245 1.00 12.32 H new ATOM 0 HA LEU A 13 5.761 -14.836 -15.398 1.00 31.14 H new ATOM 0 HB2 LEU A 13 6.690 -12.096 -14.653 1.00 4.24 H new ATOM 0 HB3 LEU A 13 6.226 -12.341 -16.325 1.00 4.24 H new ATOM 0 HG LEU A 13 3.997 -13.121 -15.593 1.00 75.32 H new ATOM 0 HD11 LEU A 13 3.310 -12.794 -13.250 1.00 52.03 H new ATOM 0 HD12 LEU A 13 4.607 -14.005 -13.396 1.00 52.03 H new ATOM 0 HD13 LEU A 13 4.983 -12.361 -12.825 1.00 52.03 H new ATOM 0 HD21 LEU A 13 3.160 -10.925 -14.851 1.00 50.15 H new ATOM 0 HD22 LEU A 13 4.828 -10.418 -14.490 1.00 50.15 H new ATOM 0 HD23 LEU A 13 4.347 -10.769 -16.167 1.00 50.15 H new ATOM 223 N THR A 14 7.141 -14.588 -17.565 1.00 33.11 N ATOM 224 CA THR A 14 8.018 -14.824 -18.704 1.00 44.23 C ATOM 225 C THR A 14 8.967 -13.650 -18.920 1.00 14.21 C ATOM 226 O THR A 14 8.751 -12.546 -18.418 1.00 61.33 O ATOM 227 CB THR A 14 7.212 -15.061 -19.995 1.00 20.40 C ATOM 228 OG1 THR A 14 5.894 -14.520 -19.856 1.00 11.32 O ATOM 229 CG2 THR A 14 7.125 -16.547 -20.313 1.00 15.44 C ATOM 0 H THR A 14 6.146 -14.594 -17.791 1.00 33.11 H new ATOM 0 HA THR A 14 8.597 -15.719 -18.476 1.00 44.23 H new ATOM 0 HB THR A 14 7.725 -14.559 -20.815 1.00 20.40 H new ATOM 0 HG1 THR A 14 5.389 -14.673 -20.682 1.00 11.32 H new ATOM 0 HG21 THR A 14 6.551 -16.690 -21.229 1.00 15.44 H new ATOM 0 HG22 THR A 14 8.129 -16.950 -20.447 1.00 15.44 H new ATOM 0 HG23 THR A 14 6.632 -17.067 -19.491 1.00 15.44 H new ATOM 237 N PRO A 15 10.042 -13.890 -19.684 1.00 43.35 N ATOM 238 CA PRO A 15 11.045 -12.863 -19.985 1.00 33.10 C ATOM 239 C PRO A 15 10.505 -11.780 -20.913 1.00 20.02 C ATOM 240 O PRO A 15 10.961 -10.637 -20.878 1.00 52.42 O ATOM 241 CB PRO A 15 12.162 -13.650 -20.674 1.00 43.35 C ATOM 242 CG PRO A 15 11.483 -14.840 -21.258 1.00 21.52 C ATOM 243 CD PRO A 15 10.362 -15.181 -20.315 1.00 25.41 C ATOM 0 HA PRO A 15 11.368 -12.333 -19.089 1.00 33.10 H new ATOM 0 HB2 PRO A 15 12.648 -13.053 -21.446 1.00 43.35 H new ATOM 0 HB3 PRO A 15 12.935 -13.944 -19.964 1.00 43.35 H new ATOM 0 HG2 PRO A 15 11.101 -14.621 -22.255 1.00 21.52 H new ATOM 0 HG3 PRO A 15 12.176 -15.675 -21.358 1.00 21.52 H new ATOM 0 HD2 PRO A 15 9.503 -15.593 -20.844 1.00 25.41 H new ATOM 0 HD3 PRO A 15 10.669 -15.923 -19.578 1.00 25.41 H new ATOM 251 N ILE A 16 9.532 -12.147 -21.740 1.00 64.03 N ATOM 252 CA ILE A 16 8.930 -11.205 -22.676 1.00 23.40 C ATOM 253 C ILE A 16 7.879 -10.343 -21.987 1.00 55.41 C ATOM 254 O ILE A 16 7.690 -9.178 -22.338 1.00 61.54 O ATOM 255 CB ILE A 16 8.281 -11.933 -23.868 1.00 34.55 C ATOM 256 CG1 ILE A 16 9.338 -12.286 -24.916 1.00 30.33 C ATOM 257 CG2 ILE A 16 7.186 -11.073 -24.481 1.00 34.45 C ATOM 258 CD1 ILE A 16 9.957 -11.077 -25.580 1.00 50.35 C ATOM 0 H ILE A 16 9.144 -13.089 -21.781 1.00 64.03 H new ATOM 0 HA ILE A 16 9.734 -10.568 -23.045 1.00 23.40 H new ATOM 0 HB ILE A 16 7.831 -12.858 -23.508 1.00 34.55 H new ATOM 0 HG12 ILE A 16 10.125 -12.873 -24.443 1.00 30.33 H new ATOM 0 HG13 ILE A 16 8.884 -12.917 -25.680 1.00 30.33 H new ATOM 0 HG21 ILE A 16 6.737 -11.601 -25.322 1.00 34.45 H new ATOM 0 HG22 ILE A 16 6.422 -10.868 -23.731 1.00 34.45 H new ATOM 0 HG23 ILE A 16 7.614 -10.133 -24.829 1.00 34.45 H new ATOM 0 HD11 ILE A 16 10.697 -11.402 -26.311 1.00 50.35 H new ATOM 0 HD12 ILE A 16 9.180 -10.500 -26.082 1.00 50.35 H new ATOM 0 HD13 ILE A 16 10.440 -10.456 -24.826 1.00 50.35 H new ATOM 270 N GLU A 17 7.197 -10.922 -21.003 1.00 45.22 N ATOM 271 CA GLU A 17 6.165 -10.204 -20.264 1.00 61.53 C ATOM 272 C GLU A 17 6.783 -9.326 -19.180 1.00 60.12 C ATOM 273 O GLU A 17 6.275 -8.247 -18.876 1.00 52.31 O ATOM 274 CB GLU A 17 5.178 -11.191 -19.636 1.00 41.50 C ATOM 275 CG GLU A 17 4.160 -11.743 -20.620 1.00 3.13 C ATOM 276 CD GLU A 17 2.939 -12.322 -19.932 1.00 62.21 C ATOM 277 OE1 GLU A 17 3.095 -13.302 -19.174 1.00 23.23 O ATOM 278 OE2 GLU A 17 1.828 -11.796 -20.152 1.00 63.42 O ATOM 0 H GLU A 17 7.341 -11.885 -20.700 1.00 45.22 H new ATOM 0 HA GLU A 17 5.631 -9.563 -20.965 1.00 61.53 H new ATOM 0 HB2 GLU A 17 5.735 -12.020 -19.199 1.00 41.50 H new ATOM 0 HB3 GLU A 17 4.651 -10.696 -18.821 1.00 41.50 H new ATOM 0 HG2 GLU A 17 3.848 -10.949 -21.298 1.00 3.13 H new ATOM 0 HG3 GLU A 17 4.630 -12.515 -21.229 1.00 3.13 H new ATOM 285 N TYR A 18 7.882 -9.797 -18.601 1.00 14.13 N ATOM 286 CA TYR A 18 8.568 -9.057 -17.548 1.00 52.24 C ATOM 287 C TYR A 18 9.041 -7.699 -18.057 1.00 42.34 C ATOM 288 O TYR A 18 9.076 -6.722 -17.310 1.00 14.20 O ATOM 289 CB TYR A 18 9.759 -9.861 -17.024 1.00 12.30 C ATOM 290 CG TYR A 18 11.062 -9.095 -17.043 1.00 42.53 C ATOM 291 CD1 TYR A 18 12.001 -9.307 -18.046 1.00 14.12 C ATOM 292 CD2 TYR A 18 11.356 -8.159 -16.059 1.00 32.32 C ATOM 293 CE1 TYR A 18 13.193 -8.610 -18.067 1.00 41.23 C ATOM 294 CE2 TYR A 18 12.545 -7.457 -16.073 1.00 40.51 C ATOM 295 CZ TYR A 18 13.460 -7.685 -17.079 1.00 65.41 C ATOM 296 OH TYR A 18 14.647 -6.988 -17.096 1.00 71.51 O ATOM 0 H TYR A 18 8.317 -10.687 -18.843 1.00 14.13 H new ATOM 0 HA TYR A 18 7.862 -8.894 -16.734 1.00 52.24 H new ATOM 0 HB2 TYR A 18 9.550 -10.180 -16.003 1.00 12.30 H new ATOM 0 HB3 TYR A 18 9.869 -10.764 -17.624 1.00 12.30 H new ATOM 0 HD1 TYR A 18 11.795 -10.029 -18.822 1.00 14.12 H new ATOM 0 HD2 TYR A 18 10.642 -7.977 -15.269 1.00 32.32 H new ATOM 0 HE1 TYR A 18 13.912 -8.788 -18.853 1.00 41.23 H new ATOM 0 HE2 TYR A 18 12.757 -6.733 -15.300 1.00 40.51 H new ATOM 0 HH TYR A 18 14.580 -6.212 -16.501 1.00 71.51 H new ATOM 306 N GLU A 19 9.404 -7.647 -19.335 1.00 45.41 N ATOM 307 CA GLU A 19 9.876 -6.409 -19.945 1.00 0.23 C ATOM 308 C GLU A 19 8.781 -5.346 -19.935 1.00 60.01 C ATOM 309 O GLU A 19 9.045 -4.169 -19.689 1.00 41.42 O ATOM 310 CB GLU A 19 10.340 -6.666 -21.380 1.00 3.51 C ATOM 311 CG GLU A 19 10.646 -5.396 -22.157 1.00 20.20 C ATOM 312 CD GLU A 19 11.330 -5.674 -23.481 1.00 43.55 C ATOM 313 OE1 GLU A 19 11.960 -4.744 -24.029 1.00 24.51 O ATOM 314 OE2 GLU A 19 11.236 -6.818 -23.971 1.00 33.55 O ATOM 0 H GLU A 19 9.380 -8.447 -19.967 1.00 45.41 H new ATOM 0 HA GLU A 19 10.719 -6.043 -19.359 1.00 0.23 H new ATOM 0 HB2 GLU A 19 11.232 -7.292 -21.358 1.00 3.51 H new ATOM 0 HB3 GLU A 19 9.569 -7.228 -21.907 1.00 3.51 H new ATOM 0 HG2 GLU A 19 9.719 -4.853 -22.338 1.00 20.20 H new ATOM 0 HG3 GLU A 19 11.282 -4.749 -21.553 1.00 20.20 H new ATOM 321 N HIS A 20 7.550 -5.770 -20.205 1.00 65.12 N ATOM 322 CA HIS A 20 6.414 -4.856 -20.228 1.00 4.40 C ATOM 323 C HIS A 20 5.802 -4.715 -18.838 1.00 3.15 C ATOM 324 O HIS A 20 5.086 -3.754 -18.558 1.00 54.54 O ATOM 325 CB HIS A 20 5.357 -5.347 -21.216 1.00 75.43 C ATOM 326 CG HIS A 20 5.684 -5.041 -22.645 1.00 73.34 C ATOM 327 ND1 HIS A 20 5.037 -4.065 -23.373 1.00 1.51 N ATOM 328 CD2 HIS A 20 6.597 -5.589 -23.481 1.00 52.54 C ATOM 329 CE1 HIS A 20 5.537 -4.025 -24.595 1.00 62.30 C ATOM 330 NE2 HIS A 20 6.486 -4.940 -24.687 1.00 13.14 N ATOM 0 H HIS A 20 7.314 -6.741 -20.411 1.00 65.12 H new ATOM 0 HA HIS A 20 6.773 -3.878 -20.549 1.00 4.40 H new ATOM 0 HB2 HIS A 20 5.238 -6.424 -21.102 1.00 75.43 H new ATOM 0 HB3 HIS A 20 4.399 -4.892 -20.966 1.00 75.43 H new ATOM 0 HD2 HIS A 20 7.285 -6.388 -23.244 1.00 52.54 H new ATOM 0 HE1 HIS A 20 5.224 -3.358 -25.385 1.00 62.30 H new ATOM 0 HE2 HIS A 20 7.045 -5.133 -25.518 1.00 13.14 H new ATOM 338 N TYR A 21 6.089 -5.679 -17.970 1.00 70.21 N ATOM 339 CA TYR A 21 5.564 -5.664 -16.610 1.00 21.42 C ATOM 340 C TYR A 21 5.831 -4.321 -15.937 1.00 61.25 C ATOM 341 O TYR A 21 5.044 -3.860 -15.110 1.00 63.33 O ATOM 342 CB TYR A 21 6.189 -6.792 -15.787 1.00 64.33 C ATOM 343 CG TYR A 21 6.376 -6.445 -14.328 1.00 23.35 C ATOM 344 CD1 TYR A 21 5.369 -6.687 -13.401 1.00 51.15 C ATOM 345 CD2 TYR A 21 7.559 -5.875 -13.874 1.00 64.14 C ATOM 346 CE1 TYR A 21 5.535 -6.371 -12.067 1.00 13.12 C ATOM 347 CE2 TYR A 21 7.735 -5.557 -12.542 1.00 34.24 C ATOM 348 CZ TYR A 21 6.719 -5.807 -11.642 1.00 4.22 C ATOM 349 OH TYR A 21 6.889 -5.490 -10.313 1.00 65.34 O ATOM 0 H TYR A 21 6.682 -6.481 -18.184 1.00 70.21 H new ATOM 0 HA TYR A 21 4.486 -5.815 -16.663 1.00 21.42 H new ATOM 0 HB2 TYR A 21 5.559 -7.678 -15.863 1.00 64.33 H new ATOM 0 HB3 TYR A 21 7.156 -7.051 -16.217 1.00 64.33 H new ATOM 0 HD1 TYR A 21 4.440 -7.130 -13.730 1.00 51.15 H new ATOM 0 HD2 TYR A 21 8.356 -5.677 -14.576 1.00 64.14 H new ATOM 0 HE1 TYR A 21 4.742 -6.565 -11.360 1.00 13.12 H new ATOM 0 HE2 TYR A 21 8.662 -5.115 -12.207 1.00 34.24 H new ATOM 0 HH TYR A 21 7.212 -4.568 -10.235 1.00 65.34 H new ATOM 359 N VAL A 22 6.947 -3.697 -16.300 1.00 24.03 N ATOM 360 CA VAL A 22 7.319 -2.406 -15.734 1.00 43.41 C ATOM 361 C VAL A 22 6.821 -1.259 -16.607 1.00 32.41 C ATOM 362 O VAL A 22 6.668 -0.130 -16.141 1.00 21.12 O ATOM 363 CB VAL A 22 8.846 -2.284 -15.568 1.00 73.05 C ATOM 364 CG1 VAL A 22 9.227 -0.872 -15.151 1.00 51.10 C ATOM 365 CG2 VAL A 22 9.355 -3.303 -14.560 1.00 14.43 C ATOM 0 H VAL A 22 7.609 -4.065 -16.983 1.00 24.03 H new ATOM 0 HA VAL A 22 6.848 -2.344 -14.753 1.00 43.41 H new ATOM 0 HB VAL A 22 9.316 -2.492 -16.529 1.00 73.05 H new ATOM 0 HG11 VAL A 22 10.309 -0.805 -15.039 1.00 51.10 H new ATOM 0 HG12 VAL A 22 8.897 -0.166 -15.913 1.00 51.10 H new ATOM 0 HG13 VAL A 22 8.748 -0.631 -14.202 1.00 51.10 H new ATOM 0 HG21 VAL A 22 10.435 -3.203 -14.455 1.00 14.43 H new ATOM 0 HG22 VAL A 22 8.879 -3.129 -13.595 1.00 14.43 H new ATOM 0 HG23 VAL A 22 9.116 -4.308 -14.907 1.00 14.43 H new ATOM 375 N LYS A 23 6.568 -1.557 -17.877 1.00 12.11 N ATOM 376 CA LYS A 23 6.084 -0.553 -18.817 1.00 3.41 C ATOM 377 C LYS A 23 4.799 0.093 -18.310 1.00 35.30 C ATOM 378 O LYS A 23 4.627 1.309 -18.396 1.00 53.13 O ATOM 379 CB LYS A 23 5.844 -1.184 -20.190 1.00 52.42 C ATOM 380 CG LYS A 23 6.948 -0.897 -21.193 1.00 22.41 C ATOM 381 CD LYS A 23 8.264 -1.529 -20.769 1.00 75.31 C ATOM 382 CE LYS A 23 9.454 -0.770 -21.335 1.00 22.34 C ATOM 383 NZ LYS A 23 9.858 -1.288 -22.671 1.00 61.11 N ATOM 0 H LYS A 23 6.690 -2.486 -18.279 1.00 12.11 H new ATOM 0 HA LYS A 23 6.846 0.221 -18.908 1.00 3.41 H new ATOM 0 HB2 LYS A 23 5.743 -2.263 -20.072 1.00 52.42 H new ATOM 0 HB3 LYS A 23 4.898 -0.817 -20.589 1.00 52.42 H new ATOM 0 HG2 LYS A 23 6.659 -1.278 -22.173 1.00 22.41 H new ATOM 0 HG3 LYS A 23 7.077 0.180 -21.295 1.00 22.41 H new ATOM 0 HD2 LYS A 23 8.326 -1.547 -19.681 1.00 75.31 H new ATOM 0 HD3 LYS A 23 8.297 -2.565 -21.107 1.00 75.31 H new ATOM 0 HE2 LYS A 23 9.205 0.288 -21.416 1.00 22.34 H new ATOM 0 HE3 LYS A 23 10.295 -0.847 -20.646 1.00 22.34 H new ATOM 0 HZ1 LYS A 23 10.672 -0.744 -23.022 1.00 61.11 H new ATOM 0 HZ2 LYS A 23 10.120 -2.291 -22.590 1.00 61.11 H new ATOM 0 HZ3 LYS A 23 9.064 -1.191 -23.336 1.00 61.11 H new ATOM 397 N HIS A 24 3.898 -0.729 -17.780 1.00 22.21 N ATOM 398 CA HIS A 24 2.628 -0.237 -17.257 1.00 25.51 C ATOM 399 C HIS A 24 2.835 0.509 -15.942 1.00 71.13 C ATOM 400 O HIS A 24 2.161 1.503 -15.668 1.00 72.30 O ATOM 401 CB HIS A 24 1.654 -1.398 -17.051 1.00 2.44 C ATOM 402 CG HIS A 24 0.704 -1.187 -15.912 1.00 4.12 C ATOM 403 ND1 HIS A 24 -0.114 -0.082 -15.809 1.00 50.11 N ATOM 404 CD2 HIS A 24 0.444 -1.948 -14.824 1.00 22.54 C ATOM 405 CE1 HIS A 24 -0.835 -0.172 -14.706 1.00 74.10 C ATOM 406 NE2 HIS A 24 -0.516 -1.296 -14.090 1.00 40.00 N ATOM 0 H HIS A 24 4.024 -1.738 -17.701 1.00 22.21 H new ATOM 0 HA HIS A 24 2.207 0.456 -17.985 1.00 25.51 H new ATOM 0 HB2 HIS A 24 1.083 -1.549 -17.967 1.00 2.44 H new ATOM 0 HB3 HIS A 24 2.222 -2.311 -16.875 1.00 2.44 H new ATOM 0 HD2 HIS A 24 0.906 -2.893 -14.578 1.00 22.54 H new ATOM 0 HE1 HIS A 24 -1.562 0.551 -14.366 1.00 74.10 H new ATOM 0 HE2 HIS A 24 -0.917 -1.626 -13.212 1.00 40.00 H new ATOM 414 N LEU A 25 3.770 0.024 -15.133 1.00 35.44 N ATOM 415 CA LEU A 25 4.064 0.644 -13.846 1.00 5.32 C ATOM 416 C LEU A 25 4.301 2.143 -14.005 1.00 71.34 C ATOM 417 O LEU A 25 3.790 2.949 -13.227 1.00 62.24 O ATOM 418 CB LEU A 25 5.291 -0.012 -13.210 1.00 20.22 C ATOM 419 CG LEU A 25 5.012 -1.182 -12.265 1.00 2.30 C ATOM 420 CD1 LEU A 25 3.721 -1.885 -12.653 1.00 62.52 C ATOM 421 CD2 LEU A 25 6.177 -2.160 -12.269 1.00 65.44 C ATOM 0 H LEU A 25 4.337 -0.797 -15.345 1.00 35.44 H new ATOM 0 HA LEU A 25 3.202 0.498 -13.195 1.00 5.32 H new ATOM 0 HB2 LEU A 25 5.945 -0.363 -14.008 1.00 20.22 H new ATOM 0 HB3 LEU A 25 5.842 0.751 -12.659 1.00 20.22 H new ATOM 0 HG LEU A 25 4.898 -0.789 -11.255 1.00 2.30 H new ATOM 0 HD11 LEU A 25 3.539 -2.715 -11.970 1.00 62.52 H new ATOM 0 HD12 LEU A 25 2.892 -1.180 -12.597 1.00 62.52 H new ATOM 0 HD13 LEU A 25 3.806 -2.265 -13.671 1.00 62.52 H new ATOM 0 HD21 LEU A 25 5.961 -2.986 -11.591 1.00 65.44 H new ATOM 0 HD22 LEU A 25 6.324 -2.547 -13.277 1.00 65.44 H new ATOM 0 HD23 LEU A 25 7.082 -1.649 -11.941 1.00 65.44 H new ATOM 433 N PHE A 26 5.077 2.509 -15.020 1.00 53.22 N ATOM 434 CA PHE A 26 5.380 3.911 -15.283 1.00 50.22 C ATOM 435 C PHE A 26 4.113 4.760 -15.232 1.00 43.51 C ATOM 436 O PHE A 26 4.150 5.927 -14.840 1.00 24.24 O ATOM 437 CB PHE A 26 6.054 4.062 -16.649 1.00 32.24 C ATOM 438 CG PHE A 26 7.398 3.397 -16.730 1.00 61.13 C ATOM 439 CD1 PHE A 26 7.616 2.352 -17.613 1.00 63.40 C ATOM 440 CD2 PHE A 26 8.444 3.817 -15.924 1.00 14.13 C ATOM 441 CE1 PHE A 26 8.852 1.738 -17.691 1.00 23.20 C ATOM 442 CE2 PHE A 26 9.682 3.207 -15.998 1.00 13.54 C ATOM 443 CZ PHE A 26 9.886 2.166 -16.881 1.00 60.23 C ATOM 0 H PHE A 26 5.507 1.855 -15.673 1.00 53.22 H new ATOM 0 HA PHE A 26 6.062 4.261 -14.508 1.00 50.22 H new ATOM 0 HB2 PHE A 26 5.403 3.642 -17.415 1.00 32.24 H new ATOM 0 HB3 PHE A 26 6.168 5.122 -16.874 1.00 32.24 H new ATOM 0 HD1 PHE A 26 6.811 2.013 -18.248 1.00 63.40 H new ATOM 0 HD2 PHE A 26 8.290 4.630 -15.230 1.00 14.13 H new ATOM 0 HE1 PHE A 26 9.009 0.925 -18.384 1.00 23.20 H new ATOM 0 HE2 PHE A 26 10.489 3.545 -15.365 1.00 13.54 H new ATOM 0 HZ PHE A 26 10.852 1.687 -16.939 1.00 60.23 H new ATOM 453 N ASP A 27 2.994 4.167 -15.632 1.00 41.10 N ATOM 454 CA ASP A 27 1.715 4.868 -15.632 1.00 21.21 C ATOM 455 C ASP A 27 1.471 5.554 -14.291 1.00 64.23 C ATOM 456 O ASP A 27 1.149 6.741 -14.240 1.00 43.22 O ATOM 457 CB ASP A 27 0.576 3.894 -15.935 1.00 34.41 C ATOM 458 CG ASP A 27 -0.665 4.596 -16.451 1.00 64.15 C ATOM 459 OD1 ASP A 27 -1.772 4.042 -16.287 1.00 52.35 O ATOM 460 OD2 ASP A 27 -0.528 5.700 -17.019 1.00 21.31 O ATOM 0 H ASP A 27 2.946 3.203 -15.960 1.00 41.10 H new ATOM 0 HA ASP A 27 1.747 5.631 -16.410 1.00 21.21 H new ATOM 0 HB2 ASP A 27 0.911 3.166 -16.674 1.00 34.41 H new ATOM 0 HB3 ASP A 27 0.326 3.339 -15.031 1.00 34.41 H new ATOM 465 N ILE A 28 1.626 4.798 -13.209 1.00 43.42 N ATOM 466 CA ILE A 28 1.423 5.334 -11.869 1.00 20.01 C ATOM 467 C ILE A 28 2.748 5.740 -11.232 1.00 70.42 C ATOM 468 O ILE A 28 2.794 6.625 -10.380 1.00 14.34 O ATOM 469 CB ILE A 28 0.719 4.313 -10.956 1.00 13.34 C ATOM 470 CG1 ILE A 28 1.702 3.227 -10.514 1.00 50.25 C ATOM 471 CG2 ILE A 28 -0.474 3.697 -11.671 1.00 61.33 C ATOM 472 CD1 ILE A 28 1.052 2.101 -9.741 1.00 52.33 C ATOM 0 H ILE A 28 1.891 3.813 -13.234 1.00 43.42 H new ATOM 0 HA ILE A 28 0.789 6.214 -11.974 1.00 20.01 H new ATOM 0 HB ILE A 28 0.357 4.831 -10.068 1.00 13.34 H new ATOM 0 HG12 ILE A 28 2.195 2.815 -11.394 1.00 50.25 H new ATOM 0 HG13 ILE A 28 2.478 3.680 -9.897 1.00 50.25 H new ATOM 0 HG21 ILE A 28 -0.961 2.978 -11.013 1.00 61.33 H new ATOM 0 HG22 ILE A 28 -1.182 4.481 -11.939 1.00 61.33 H new ATOM 0 HG23 ILE A 28 -0.135 3.190 -12.575 1.00 61.33 H new ATOM 0 HD11 ILE A 28 1.809 1.368 -9.460 1.00 52.33 H new ATOM 0 HD12 ILE A 28 0.583 2.500 -8.842 1.00 52.33 H new ATOM 0 HD13 ILE A 28 0.296 1.622 -10.363 1.00 52.33 H new ATOM 484 N GLY A 29 3.826 5.086 -11.654 1.00 60.43 N ATOM 485 CA GLY A 29 5.138 5.393 -11.116 1.00 42.21 C ATOM 486 C GLY A 29 5.520 4.484 -9.965 1.00 4.10 C ATOM 487 O GLY A 29 6.268 4.883 -9.073 1.00 12.42 O ATOM 0 H GLY A 29 3.814 4.349 -12.359 1.00 60.43 H new ATOM 0 HA2 GLY A 29 5.882 5.304 -11.908 1.00 42.21 H new ATOM 0 HA3 GLY A 29 5.155 6.429 -10.778 1.00 42.21 H new ATOM 491 N GLU A 30 5.005 3.259 -9.984 1.00 60.21 N ATOM 492 CA GLU A 30 5.295 2.292 -8.932 1.00 4.12 C ATOM 493 C GLU A 30 6.789 1.985 -8.873 1.00 30.44 C ATOM 494 O GLU A 30 7.459 2.298 -7.888 1.00 43.34 O ATOM 495 CB GLU A 30 4.507 1.001 -9.162 1.00 54.53 C ATOM 496 CG GLU A 30 3.916 0.414 -7.892 1.00 13.13 C ATOM 497 CD GLU A 30 3.297 1.468 -6.994 1.00 42.43 C ATOM 498 OE1 GLU A 30 3.325 1.285 -5.759 1.00 53.41 O ATOM 499 OE2 GLU A 30 2.786 2.476 -7.526 1.00 71.44 O ATOM 0 H GLU A 30 4.385 2.913 -10.716 1.00 60.21 H new ATOM 0 HA GLU A 30 4.992 2.728 -7.980 1.00 4.12 H new ATOM 0 HB2 GLU A 30 3.702 1.198 -9.870 1.00 54.53 H new ATOM 0 HB3 GLU A 30 5.163 0.262 -9.623 1.00 54.53 H new ATOM 0 HG2 GLU A 30 3.158 -0.324 -8.156 1.00 13.13 H new ATOM 0 HG3 GLU A 30 4.696 -0.113 -7.343 1.00 13.13 H new ATOM 506 N ILE A 31 7.303 1.369 -9.932 1.00 34.30 N ATOM 507 CA ILE A 31 8.716 1.019 -10.001 1.00 51.20 C ATOM 508 C ILE A 31 9.439 1.856 -11.051 1.00 75.02 C ATOM 509 O ILE A 31 8.900 2.126 -12.125 1.00 55.41 O ATOM 510 CB ILE A 31 8.912 -0.473 -10.327 1.00 35.44 C ATOM 511 CG1 ILE A 31 8.476 -1.338 -9.142 1.00 13.44 C ATOM 512 CG2 ILE A 31 10.363 -0.751 -10.686 1.00 64.21 C ATOM 513 CD1 ILE A 31 6.981 -1.561 -9.074 1.00 1.21 C ATOM 0 H ILE A 31 6.762 1.102 -10.754 1.00 34.30 H new ATOM 0 HA ILE A 31 9.140 1.226 -9.019 1.00 51.20 H new ATOM 0 HB ILE A 31 8.291 -0.726 -11.186 1.00 35.44 H new ATOM 0 HG12 ILE A 31 8.977 -2.304 -9.204 1.00 13.44 H new ATOM 0 HG13 ILE A 31 8.807 -0.866 -8.217 1.00 13.44 H new ATOM 0 HG21 ILE A 31 10.485 -1.810 -10.914 1.00 64.21 H new ATOM 0 HG22 ILE A 31 10.642 -0.158 -11.557 1.00 64.21 H new ATOM 0 HG23 ILE A 31 11.003 -0.485 -9.845 1.00 64.21 H new ATOM 0 HD11 ILE A 31 6.745 -2.182 -8.210 1.00 1.21 H new ATOM 0 HD12 ILE A 31 6.474 -0.601 -8.980 1.00 1.21 H new ATOM 0 HD13 ILE A 31 6.646 -2.061 -9.983 1.00 1.21 H new ATOM 525 N THR A 32 10.664 2.263 -10.735 1.00 41.03 N ATOM 526 CA THR A 32 11.462 3.068 -11.651 1.00 51.41 C ATOM 527 C THR A 32 12.095 2.204 -12.735 1.00 23.41 C ATOM 528 O THR A 32 12.401 1.032 -12.510 1.00 3.44 O ATOM 529 CB THR A 32 12.572 3.833 -10.906 1.00 23.42 C ATOM 530 OG1 THR A 32 13.123 3.011 -9.870 1.00 75.34 O ATOM 531 CG2 THR A 32 12.032 5.121 -10.304 1.00 44.32 C ATOM 0 H THR A 32 11.125 2.048 -9.851 1.00 41.03 H new ATOM 0 HA THR A 32 10.784 3.786 -12.113 1.00 51.41 H new ATOM 0 HB THR A 32 13.353 4.085 -11.624 1.00 23.42 H new ATOM 0 HG1 THR A 32 13.829 3.504 -9.402 1.00 75.34 H new ATOM 0 HG21 THR A 32 12.834 5.644 -9.783 1.00 44.32 H new ATOM 0 HG22 THR A 32 11.640 5.757 -11.098 1.00 44.32 H new ATOM 0 HG23 THR A 32 11.234 4.887 -9.599 1.00 44.32 H new ATOM 539 N LYS A 33 12.291 2.787 -13.912 1.00 54.43 N ATOM 540 CA LYS A 33 12.890 2.071 -15.032 1.00 51.21 C ATOM 541 C LYS A 33 14.192 1.397 -14.612 1.00 70.41 C ATOM 542 O LYS A 33 14.530 0.320 -15.104 1.00 10.52 O ATOM 543 CB LYS A 33 13.152 3.030 -16.196 1.00 21.12 C ATOM 544 CG LYS A 33 13.935 4.269 -15.798 1.00 42.23 C ATOM 545 CD LYS A 33 15.335 4.258 -16.390 1.00 33.01 C ATOM 546 CE LYS A 33 16.383 4.613 -15.347 1.00 65.01 C ATOM 547 NZ LYS A 33 17.291 5.695 -15.820 1.00 24.35 N ATOM 0 H LYS A 33 12.043 3.755 -14.116 1.00 54.43 H new ATOM 0 HA LYS A 33 12.190 1.301 -15.355 1.00 51.21 H new ATOM 0 HB2 LYS A 33 13.698 2.500 -16.976 1.00 21.12 H new ATOM 0 HB3 LYS A 33 12.198 3.336 -16.626 1.00 21.12 H new ATOM 0 HG2 LYS A 33 13.404 5.160 -16.134 1.00 42.23 H new ATOM 0 HG3 LYS A 33 13.999 4.327 -14.711 1.00 42.23 H new ATOM 0 HD2 LYS A 33 15.549 3.272 -16.802 1.00 33.01 H new ATOM 0 HD3 LYS A 33 15.388 4.967 -17.216 1.00 33.01 H new ATOM 0 HE2 LYS A 33 15.889 4.929 -14.428 1.00 65.01 H new ATOM 0 HE3 LYS A 33 16.969 3.727 -15.105 1.00 65.01 H new ATOM 0 HZ1 LYS A 33 17.991 5.908 -15.081 1.00 24.35 H new ATOM 0 HZ2 LYS A 33 17.782 5.384 -16.683 1.00 24.35 H new ATOM 0 HZ3 LYS A 33 16.735 6.549 -16.027 1.00 24.35 H new ATOM 561 N GLU A 34 14.917 2.036 -13.700 1.00 1.13 N ATOM 562 CA GLU A 34 16.182 1.496 -13.214 1.00 75.11 C ATOM 563 C GLU A 34 16.034 0.026 -12.833 1.00 25.32 C ATOM 564 O GLU A 34 16.954 -0.772 -13.024 1.00 15.14 O ATOM 565 CB GLU A 34 16.676 2.300 -12.009 1.00 71.45 C ATOM 566 CG GLU A 34 16.818 3.787 -12.287 1.00 33.23 C ATOM 567 CD GLU A 34 17.294 4.563 -11.074 1.00 53.45 C ATOM 568 OE1 GLU A 34 18.437 5.064 -11.103 1.00 44.53 O ATOM 569 OE2 GLU A 34 16.524 4.670 -10.097 1.00 74.04 O ATOM 0 H GLU A 34 14.651 2.928 -13.283 1.00 1.13 H new ATOM 0 HA GLU A 34 16.914 1.574 -14.018 1.00 75.11 H new ATOM 0 HB2 GLU A 34 15.983 2.158 -11.180 1.00 71.45 H new ATOM 0 HB3 GLU A 34 17.640 1.905 -11.690 1.00 71.45 H new ATOM 0 HG2 GLU A 34 17.521 3.934 -13.107 1.00 33.23 H new ATOM 0 HG3 GLU A 34 15.858 4.185 -12.615 1.00 33.23 H new ATOM 576 N LEU A 35 14.873 -0.326 -12.292 1.00 51.24 N ATOM 577 CA LEU A 35 14.604 -1.700 -11.883 1.00 41.01 C ATOM 578 C LEU A 35 14.370 -2.594 -13.097 1.00 4.22 C ATOM 579 O LEU A 35 14.840 -3.731 -13.143 1.00 31.15 O ATOM 580 CB LEU A 35 13.387 -1.748 -10.958 1.00 21.53 C ATOM 581 CG LEU A 35 13.625 -2.337 -9.566 1.00 52.35 C ATOM 582 CD1 LEU A 35 14.551 -1.440 -8.759 1.00 70.51 C ATOM 583 CD2 LEU A 35 12.303 -2.535 -8.838 1.00 63.04 C ATOM 0 H LEU A 35 14.102 0.321 -12.126 1.00 51.24 H new ATOM 0 HA LEU A 35 15.477 -2.071 -11.345 1.00 41.01 H new ATOM 0 HB2 LEU A 35 13.004 -0.734 -10.841 1.00 21.53 H new ATOM 0 HB3 LEU A 35 12.606 -2.329 -11.448 1.00 21.53 H new ATOM 0 HG LEU A 35 14.103 -3.310 -9.680 1.00 52.35 H new ATOM 0 HD11 LEU A 35 14.709 -1.874 -7.772 1.00 70.51 H new ATOM 0 HD12 LEU A 35 15.508 -1.349 -9.273 1.00 70.51 H new ATOM 0 HD13 LEU A 35 14.100 -0.453 -8.653 1.00 70.51 H new ATOM 0 HD21 LEU A 35 12.491 -2.955 -7.850 1.00 63.04 H new ATOM 0 HD22 LEU A 35 11.797 -1.575 -8.734 1.00 63.04 H new ATOM 0 HD23 LEU A 35 11.672 -3.217 -9.408 1.00 63.04 H new ATOM 595 N TYR A 36 13.644 -2.071 -14.078 1.00 70.45 N ATOM 596 CA TYR A 36 13.348 -2.822 -15.293 1.00 12.01 C ATOM 597 C TYR A 36 14.628 -3.353 -15.931 1.00 33.32 C ATOM 598 O TYR A 36 14.669 -4.483 -16.418 1.00 75.43 O ATOM 599 CB TYR A 36 12.595 -1.941 -16.291 1.00 51.12 C ATOM 600 CG TYR A 36 12.768 -2.372 -17.730 1.00 45.21 C ATOM 601 CD1 TYR A 36 12.480 -3.672 -18.126 1.00 24.32 C ATOM 602 CD2 TYR A 36 13.221 -1.479 -18.694 1.00 24.14 C ATOM 603 CE1 TYR A 36 12.638 -4.071 -19.439 1.00 40.22 C ATOM 604 CE2 TYR A 36 13.381 -1.868 -20.009 1.00 74.44 C ATOM 605 CZ TYR A 36 13.088 -3.165 -20.377 1.00 71.22 C ATOM 606 OH TYR A 36 13.247 -3.557 -21.687 1.00 35.23 O ATOM 0 H TYR A 36 13.250 -1.131 -14.056 1.00 70.45 H new ATOM 0 HA TYR A 36 12.720 -3.671 -15.021 1.00 12.01 H new ATOM 0 HB2 TYR A 36 11.534 -1.951 -16.043 1.00 51.12 H new ATOM 0 HB3 TYR A 36 12.938 -0.912 -16.185 1.00 51.12 H new ATOM 0 HD1 TYR A 36 12.126 -4.383 -17.394 1.00 24.32 H new ATOM 0 HD2 TYR A 36 13.452 -0.463 -18.409 1.00 24.14 H new ATOM 0 HE1 TYR A 36 12.411 -5.086 -19.729 1.00 40.22 H new ATOM 0 HE2 TYR A 36 13.734 -1.161 -20.745 1.00 74.44 H new ATOM 0 HH TYR A 36 13.570 -2.799 -22.218 1.00 35.23 H new ATOM 616 N ILE A 37 15.671 -2.530 -15.923 1.00 33.23 N ATOM 617 CA ILE A 37 16.953 -2.917 -16.498 1.00 52.23 C ATOM 618 C ILE A 37 17.803 -3.677 -15.486 1.00 3.51 C ATOM 619 O ILE A 37 18.442 -4.673 -15.822 1.00 21.14 O ATOM 620 CB ILE A 37 17.740 -1.690 -16.995 1.00 11.30 C ATOM 621 CG1 ILE A 37 17.028 -1.048 -18.188 1.00 33.34 C ATOM 622 CG2 ILE A 37 19.160 -2.087 -17.370 1.00 74.41 C ATOM 623 CD1 ILE A 37 16.175 0.143 -17.813 1.00 13.34 C ATOM 0 H ILE A 37 15.653 -1.591 -15.525 1.00 33.23 H new ATOM 0 HA ILE A 37 16.735 -3.567 -17.346 1.00 52.23 H new ATOM 0 HB ILE A 37 17.789 -0.958 -16.189 1.00 11.30 H new ATOM 0 HG12 ILE A 37 17.773 -0.735 -18.920 1.00 33.34 H new ATOM 0 HG13 ILE A 37 16.400 -1.796 -18.672 1.00 33.34 H new ATOM 0 HG21 ILE A 37 19.703 -1.209 -17.719 1.00 74.41 H new ATOM 0 HG22 ILE A 37 19.664 -2.502 -16.497 1.00 74.41 H new ATOM 0 HG23 ILE A 37 19.131 -2.835 -18.162 1.00 74.41 H new ATOM 0 HD11 ILE A 37 15.701 0.547 -18.707 1.00 13.34 H new ATOM 0 HD12 ILE A 37 15.407 -0.168 -17.104 1.00 13.34 H new ATOM 0 HD13 ILE A 37 16.801 0.910 -17.356 1.00 13.34 H new ATOM 635 N GLU A 38 17.804 -3.199 -14.245 1.00 64.12 N ATOM 636 CA GLU A 38 18.576 -3.835 -13.184 1.00 12.35 C ATOM 637 C GLU A 38 18.266 -5.327 -13.105 1.00 4.11 C ATOM 638 O GLU A 38 19.161 -6.165 -13.222 1.00 63.22 O ATOM 639 CB GLU A 38 18.278 -3.169 -11.838 1.00 62.42 C ATOM 640 CG GLU A 38 19.267 -2.076 -11.468 1.00 33.52 C ATOM 641 CD GLU A 38 20.322 -2.552 -10.488 1.00 12.21 C ATOM 642 OE1 GLU A 38 20.824 -1.717 -9.706 1.00 51.24 O ATOM 643 OE2 GLU A 38 20.646 -3.758 -10.502 1.00 54.43 O ATOM 0 H GLU A 38 17.280 -2.375 -13.950 1.00 64.12 H new ATOM 0 HA GLU A 38 19.634 -3.713 -13.416 1.00 12.35 H new ATOM 0 HB2 GLU A 38 17.274 -2.745 -11.866 1.00 62.42 H new ATOM 0 HB3 GLU A 38 18.281 -3.930 -11.057 1.00 62.42 H new ATOM 0 HG2 GLU A 38 19.754 -1.711 -12.372 1.00 33.52 H new ATOM 0 HG3 GLU A 38 18.727 -1.234 -11.035 1.00 33.52 H new ATOM 650 N LEU A 39 16.994 -5.651 -12.905 1.00 71.40 N ATOM 651 CA LEU A 39 16.565 -7.042 -12.810 1.00 32.41 C ATOM 652 C LEU A 39 17.032 -7.841 -14.023 1.00 1.42 C ATOM 653 O LEU A 39 17.383 -9.015 -13.908 1.00 0.20 O ATOM 654 CB LEU A 39 15.042 -7.120 -12.690 1.00 12.20 C ATOM 655 CG LEU A 39 14.473 -6.995 -11.276 1.00 74.03 C ATOM 656 CD1 LEU A 39 14.763 -8.252 -10.471 1.00 71.11 C ATOM 657 CD2 LEU A 39 15.042 -5.769 -10.578 1.00 44.22 C ATOM 0 H LEU A 39 16.241 -4.970 -12.805 1.00 71.40 H new ATOM 0 HA LEU A 39 17.017 -7.475 -11.917 1.00 32.41 H new ATOM 0 HB2 LEU A 39 14.608 -6.332 -13.306 1.00 12.20 H new ATOM 0 HB3 LEU A 39 14.713 -8.070 -13.110 1.00 12.20 H new ATOM 0 HG LEU A 39 13.392 -6.877 -11.349 1.00 74.03 H new ATOM 0 HD11 LEU A 39 14.351 -8.145 -9.468 1.00 71.11 H new ATOM 0 HD12 LEU A 39 14.306 -9.112 -10.961 1.00 71.11 H new ATOM 0 HD13 LEU A 39 15.841 -8.402 -10.406 1.00 71.11 H new ATOM 0 HD21 LEU A 39 14.626 -5.696 -9.573 1.00 44.22 H new ATOM 0 HD22 LEU A 39 16.127 -5.856 -10.516 1.00 44.22 H new ATOM 0 HD23 LEU A 39 14.782 -4.875 -11.144 1.00 44.22 H new ATOM 669 N SER A 40 17.036 -7.194 -15.184 1.00 73.43 N ATOM 670 CA SER A 40 17.459 -7.844 -16.419 1.00 74.43 C ATOM 671 C SER A 40 18.827 -8.497 -16.249 1.00 1.03 C ATOM 672 O SER A 40 18.969 -9.712 -16.388 1.00 4.34 O ATOM 673 CB SER A 40 17.504 -6.831 -17.564 1.00 55.14 C ATOM 674 OG SER A 40 16.874 -7.345 -18.725 1.00 54.32 O ATOM 0 H SER A 40 16.751 -6.221 -15.295 1.00 73.43 H new ATOM 0 HA SER A 40 16.732 -8.620 -16.658 1.00 74.43 H new ATOM 0 HB2 SER A 40 17.011 -5.909 -17.257 1.00 55.14 H new ATOM 0 HB3 SER A 40 18.540 -6.579 -17.790 1.00 55.14 H new ATOM 0 HG SER A 40 15.907 -7.403 -18.574 1.00 54.32 H new ATOM 680 N SER A 41 19.832 -7.680 -15.947 1.00 35.54 N ATOM 681 CA SER A 41 21.190 -8.176 -15.761 1.00 22.35 C ATOM 682 C SER A 41 21.667 -8.930 -16.998 1.00 25.41 C ATOM 683 O SER A 41 22.270 -9.999 -16.893 1.00 75.22 O ATOM 684 CB SER A 41 21.259 -9.089 -14.535 1.00 21.22 C ATOM 685 OG SER A 41 22.556 -9.079 -13.964 1.00 30.32 O ATOM 0 H SER A 41 19.731 -6.672 -15.826 1.00 35.54 H new ATOM 0 HA SER A 41 21.845 -7.319 -15.604 1.00 22.35 H new ATOM 0 HB2 SER A 41 20.529 -8.763 -13.794 1.00 21.22 H new ATOM 0 HB3 SER A 41 20.991 -10.107 -14.820 1.00 21.22 H new ATOM 0 HG SER A 41 22.574 -9.669 -13.182 1.00 30.32 H new ATOM 691 N ASP A 42 21.394 -8.366 -18.169 1.00 1.21 N ATOM 692 CA ASP A 42 21.796 -8.983 -19.428 1.00 32.04 C ATOM 693 C ASP A 42 22.791 -8.099 -20.173 1.00 72.01 C ATOM 694 O ASP A 42 22.416 -7.084 -20.762 1.00 61.22 O ATOM 695 CB ASP A 42 20.571 -9.246 -20.305 1.00 40.21 C ATOM 696 CG ASP A 42 20.821 -10.325 -21.340 1.00 42.23 C ATOM 697 OD1 ASP A 42 19.838 -10.935 -21.811 1.00 44.04 O ATOM 698 OD2 ASP A 42 22.000 -10.559 -21.680 1.00 53.51 O ATOM 0 H ASP A 42 20.896 -7.482 -18.273 1.00 1.21 H new ATOM 0 HA ASP A 42 22.281 -9.932 -19.201 1.00 32.04 H new ATOM 0 HB2 ASP A 42 19.732 -9.539 -19.674 1.00 40.21 H new ATOM 0 HB3 ASP A 42 20.283 -8.323 -20.809 1.00 40.21 H new ATOM 703 N LEU A 43 24.060 -8.490 -20.143 1.00 0.05 N ATOM 704 CA LEU A 43 25.110 -7.733 -20.815 1.00 3.44 C ATOM 705 C LEU A 43 26.341 -8.601 -21.052 1.00 63.50 C ATOM 706 O LEU A 43 26.410 -9.738 -20.586 1.00 25.44 O ATOM 707 CB LEU A 43 25.491 -6.505 -19.986 1.00 12.44 C ATOM 708 CG LEU A 43 25.925 -6.776 -18.545 1.00 11.33 C ATOM 709 CD1 LEU A 43 27.221 -6.044 -18.231 1.00 72.31 C ATOM 710 CD2 LEU A 43 24.830 -6.365 -17.572 1.00 35.15 C ATOM 0 H LEU A 43 24.387 -9.327 -19.660 1.00 0.05 H new ATOM 0 HA LEU A 43 24.726 -7.407 -21.782 1.00 3.44 H new ATOM 0 HB2 LEU A 43 26.301 -5.984 -20.496 1.00 12.44 H new ATOM 0 HB3 LEU A 43 24.638 -5.826 -19.966 1.00 12.44 H new ATOM 0 HG LEU A 43 26.100 -7.846 -18.434 1.00 11.33 H new ATOM 0 HD11 LEU A 43 27.514 -6.249 -17.201 1.00 72.31 H new ATOM 0 HD12 LEU A 43 28.005 -6.386 -18.906 1.00 72.31 H new ATOM 0 HD13 LEU A 43 27.074 -4.972 -18.360 1.00 72.31 H new ATOM 0 HD21 LEU A 43 25.156 -6.565 -16.551 1.00 35.15 H new ATOM 0 HD22 LEU A 43 24.624 -5.301 -17.685 1.00 35.15 H new ATOM 0 HD23 LEU A 43 23.924 -6.934 -17.782 1.00 35.15 H new TER 722 LEU A 43