USER MOD reduce.3.24.130724 H: found=0, std=0, add=365, rem=0, adj=9 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 Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -167:sc= 0.0272 (180deg=0.009) USER MOD Single : A 2 ASN : amide:sc= -0.191 X(o=-0.19,f=-0.1) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 9 GLN : amide:sc= -0.496 X(o=-0.5,f=-0.18) USER MOD Single : A 10 LYS NZ :NH3+ -156:sc= -2.45! (180deg=-3.29!) USER MOD Single : A 14 THR OG1 : rot -129:sc= -1.64 USER MOD Single : A 18 TYR OH : rot -123:sc= -0.149 USER MOD Single : A 20 HIS : no HD1:sc= -0.0404 X(o=-0.04,f=0) USER MOD Single : A 21 TYR OH : rot 180:sc= -0.815 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 HIS : no HD1:sc= -0.328 K(o=-0.33,f=-1.4) USER MOD Single : A 32 THR OG1 : rot 180:sc= -0.0067 USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot -97:sc= 0.534 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 2.853 2.254 -3.117 1.00 71.54 N ATOM 2 CA MET A 1 1.789 1.308 -2.802 1.00 34.32 C ATOM 3 C MET A 1 2.335 -0.113 -2.703 1.00 44.14 C ATOM 4 O MET A 1 2.161 -0.786 -1.688 1.00 42.33 O ATOM 5 CB MET A 1 0.689 1.371 -3.864 1.00 4.20 C ATOM 6 CG MET A 1 -0.569 2.084 -3.395 1.00 23.33 C ATOM 7 SD MET A 1 -1.518 2.787 -4.757 1.00 22.20 S ATOM 8 CE MET A 1 -1.963 4.381 -4.072 1.00 61.12 C ATOM 0 H1 MET A 1 2.511 3.224 -2.964 1.00 71.54 H new ATOM 0 H2 MET A 1 3.671 2.074 -2.501 1.00 71.54 H new ATOM 0 H3 MET A 1 3.136 2.139 -4.111 1.00 71.54 H new ATOM 0 HA MET A 1 1.367 1.584 -1.836 1.00 34.32 H new ATOM 0 HB2 MET A 1 1.077 1.879 -4.747 1.00 4.20 H new ATOM 0 HB3 MET A 1 0.430 0.357 -4.168 1.00 4.20 H new ATOM 0 HG2 MET A 1 -1.196 1.382 -2.845 1.00 23.33 H new ATOM 0 HG3 MET A 1 -0.294 2.878 -2.701 1.00 23.33 H new ATOM 0 HE1 MET A 1 -2.555 4.937 -4.799 1.00 61.12 H new ATOM 0 HE2 MET A 1 -2.547 4.236 -3.163 1.00 61.12 H new ATOM 0 HE3 MET A 1 -1.058 4.941 -3.837 1.00 61.12 H new ATOM 18 N ASN A 2 2.997 -0.563 -3.765 1.00 13.41 N ATOM 19 CA ASN A 2 3.568 -1.904 -3.798 1.00 21.14 C ATOM 20 C ASN A 2 4.738 -1.973 -4.775 1.00 32.54 C ATOM 21 O ASN A 2 4.547 -1.970 -5.991 1.00 14.01 O ATOM 22 CB ASN A 2 2.500 -2.927 -4.190 1.00 53.52 C ATOM 23 CG ASN A 2 1.743 -3.462 -2.990 1.00 24.31 C ATOM 24 OD1 ASN A 2 0.528 -3.296 -2.883 1.00 62.42 O ATOM 25 ND2 ASN A 2 2.461 -4.109 -2.079 1.00 4.12 N ATOM 0 H ASN A 2 3.151 -0.018 -4.613 1.00 13.41 H new ATOM 0 HA ASN A 2 3.937 -2.139 -2.800 1.00 21.14 H new ATOM 0 HB2 ASN A 2 1.797 -2.466 -4.884 1.00 53.52 H new ATOM 0 HB3 ASN A 2 2.971 -3.756 -4.718 1.00 53.52 H new ATOM 0 HD21 ASN A 2 2.007 -4.492 -1.250 1.00 4.12 H new ATOM 0 HD22 ASN A 2 3.466 -4.223 -2.209 1.00 4.12 H new ATOM 32 N LYS A 3 5.950 -2.037 -4.234 1.00 71.22 N ATOM 33 CA LYS A 3 7.152 -2.110 -5.056 1.00 51.53 C ATOM 34 C LYS A 3 7.907 -3.411 -4.803 1.00 55.25 C ATOM 35 O LYS A 3 8.486 -3.990 -5.721 1.00 62.42 O ATOM 36 CB LYS A 3 8.064 -0.915 -4.769 1.00 51.40 C ATOM 37 CG LYS A 3 8.248 -0.632 -3.288 1.00 62.40 C ATOM 38 CD LYS A 3 9.567 0.070 -3.014 1.00 65.01 C ATOM 39 CE LYS A 3 9.833 0.195 -1.522 1.00 10.23 C ATOM 40 NZ LYS A 3 11.029 1.036 -1.240 1.00 2.12 N ATOM 0 H LYS A 3 6.126 -2.040 -3.229 1.00 71.22 H new ATOM 0 HA LYS A 3 6.848 -2.085 -6.102 1.00 51.53 H new ATOM 0 HB2 LYS A 3 9.040 -1.097 -5.220 1.00 51.40 H new ATOM 0 HB3 LYS A 3 7.651 -0.029 -5.251 1.00 51.40 H new ATOM 0 HG2 LYS A 3 7.425 -0.014 -2.930 1.00 62.40 H new ATOM 0 HG3 LYS A 3 8.210 -1.568 -2.730 1.00 62.40 H new ATOM 0 HD2 LYS A 3 10.380 -0.484 -3.484 1.00 65.01 H new ATOM 0 HD3 LYS A 3 9.553 1.062 -3.466 1.00 65.01 H new ATOM 0 HE2 LYS A 3 8.961 0.629 -1.033 1.00 10.23 H new ATOM 0 HE3 LYS A 3 9.978 -0.797 -1.095 1.00 10.23 H new ATOM 0 HZ1 LYS A 3 11.176 1.097 -0.212 1.00 2.12 H new ATOM 0 HZ2 LYS A 3 11.866 0.609 -1.685 1.00 2.12 H new ATOM 0 HZ3 LYS A 3 10.881 1.991 -1.625 1.00 2.12 H new ATOM 54 N GLU A 4 7.893 -3.864 -3.554 1.00 23.21 N ATOM 55 CA GLU A 4 8.576 -5.098 -3.182 1.00 44.33 C ATOM 56 C GLU A 4 7.715 -6.315 -3.504 1.00 73.24 C ATOM 57 O GLU A 4 8.222 -7.355 -3.925 1.00 23.53 O ATOM 58 CB GLU A 4 8.924 -5.085 -1.692 1.00 63.22 C ATOM 59 CG GLU A 4 10.157 -4.261 -1.362 1.00 24.30 C ATOM 60 CD GLU A 4 10.960 -4.846 -0.216 1.00 11.22 C ATOM 61 OE1 GLU A 4 11.852 -5.678 -0.481 1.00 63.42 O ATOM 62 OE2 GLU A 4 10.696 -4.471 0.946 1.00 73.52 O ATOM 0 H GLU A 4 7.417 -3.396 -2.783 1.00 23.21 H new ATOM 0 HA GLU A 4 9.496 -5.163 -3.762 1.00 44.33 H new ATOM 0 HB2 GLU A 4 8.075 -4.693 -1.133 1.00 63.22 H new ATOM 0 HB3 GLU A 4 9.081 -6.110 -1.355 1.00 63.22 H new ATOM 0 HG2 GLU A 4 10.790 -4.192 -2.246 1.00 24.30 H new ATOM 0 HG3 GLU A 4 9.853 -3.246 -1.107 1.00 24.30 H new ATOM 69 N HIS A 5 6.408 -6.178 -3.304 1.00 12.33 N ATOM 70 CA HIS A 5 5.474 -7.266 -3.573 1.00 4.25 C ATOM 71 C HIS A 5 5.239 -7.422 -5.072 1.00 10.31 C ATOM 72 O HIS A 5 5.231 -8.536 -5.596 1.00 10.01 O ATOM 73 CB HIS A 5 4.146 -7.014 -2.859 1.00 73.13 C ATOM 74 CG HIS A 5 3.336 -8.256 -2.645 1.00 41.22 C ATOM 75 ND1 HIS A 5 3.675 -9.226 -1.725 1.00 54.34 N ATOM 76 CD2 HIS A 5 2.196 -8.682 -3.237 1.00 61.43 C ATOM 77 CE1 HIS A 5 2.779 -10.196 -1.762 1.00 71.02 C ATOM 78 NE2 HIS A 5 1.871 -9.890 -2.671 1.00 74.42 N ATOM 0 H HIS A 5 5.971 -5.324 -2.957 1.00 12.33 H new ATOM 0 HA HIS A 5 5.911 -8.190 -3.194 1.00 4.25 H new ATOM 0 HB2 HIS A 5 4.345 -6.549 -1.894 1.00 73.13 H new ATOM 0 HB3 HIS A 5 3.559 -6.303 -3.441 1.00 73.13 H new ATOM 0 HD2 HIS A 5 1.645 -8.168 -4.010 1.00 61.43 H new ATOM 0 HE1 HIS A 5 2.788 -11.088 -1.153 1.00 71.02 H new ATOM 0 HE2 HIS A 5 1.060 -10.459 -2.913 1.00 74.42 H new ATOM 86 N ILE A 6 5.047 -6.299 -5.756 1.00 1.34 N ATOM 87 CA ILE A 6 4.812 -6.311 -7.194 1.00 71.40 C ATOM 88 C ILE A 6 5.945 -7.019 -7.930 1.00 53.31 C ATOM 89 O ILE A 6 5.724 -7.675 -8.949 1.00 53.51 O ATOM 90 CB ILE A 6 4.664 -4.884 -7.753 1.00 1.10 C ATOM 91 CG1 ILE A 6 4.117 -4.926 -9.181 1.00 73.11 C ATOM 92 CG2 ILE A 6 6.001 -4.159 -7.713 1.00 52.45 C ATOM 93 CD1 ILE A 6 4.002 -3.562 -9.825 1.00 30.12 C ATOM 0 H ILE A 6 5.050 -5.369 -5.337 1.00 1.34 H new ATOM 0 HA ILE A 6 3.881 -6.854 -7.357 1.00 71.40 H new ATOM 0 HB ILE A 6 3.957 -4.337 -7.130 1.00 1.10 H new ATOM 0 HG12 ILE A 6 4.766 -5.553 -9.792 1.00 73.11 H new ATOM 0 HG13 ILE A 6 3.135 -5.398 -9.171 1.00 73.11 H new ATOM 0 HG21 ILE A 6 5.881 -3.152 -8.111 1.00 52.45 H new ATOM 0 HG22 ILE A 6 6.353 -4.102 -6.683 1.00 52.45 H new ATOM 0 HG23 ILE A 6 6.728 -4.703 -8.316 1.00 52.45 H new ATOM 0 HD11 ILE A 6 3.608 -3.669 -10.836 1.00 30.12 H new ATOM 0 HD12 ILE A 6 3.329 -2.938 -9.237 1.00 30.12 H new ATOM 0 HD13 ILE A 6 4.986 -3.095 -9.867 1.00 30.12 H new ATOM 105 N LEU A 7 7.158 -6.883 -7.407 1.00 2.11 N ATOM 106 CA LEU A 7 8.327 -7.511 -8.013 1.00 3.20 C ATOM 107 C LEU A 7 8.179 -9.029 -8.037 1.00 2.31 C ATOM 108 O LEU A 7 8.636 -9.692 -8.967 1.00 72.13 O ATOM 109 CB LEU A 7 9.593 -7.122 -7.248 1.00 25.44 C ATOM 110 CG LEU A 7 10.843 -6.882 -8.095 1.00 41.14 C ATOM 111 CD1 LEU A 7 10.600 -5.767 -9.100 1.00 52.32 C ATOM 112 CD2 LEU A 7 12.034 -6.552 -7.208 1.00 24.22 C ATOM 0 H LEU A 7 7.358 -6.344 -6.565 1.00 2.11 H new ATOM 0 HA LEU A 7 8.408 -7.157 -9.041 1.00 3.20 H new ATOM 0 HB2 LEU A 7 9.385 -6.216 -6.679 1.00 25.44 H new ATOM 0 HB3 LEU A 7 9.813 -7.909 -6.526 1.00 25.44 H new ATOM 0 HG LEU A 7 11.067 -7.797 -8.644 1.00 41.14 H new ATOM 0 HD11 LEU A 7 11.500 -5.610 -9.694 1.00 52.32 H new ATOM 0 HD12 LEU A 7 9.775 -6.043 -9.757 1.00 52.32 H new ATOM 0 HD13 LEU A 7 10.350 -4.848 -8.570 1.00 52.32 H new ATOM 0 HD21 LEU A 7 12.914 -6.384 -7.828 1.00 24.22 H new ATOM 0 HD22 LEU A 7 11.820 -5.652 -6.631 1.00 24.22 H new ATOM 0 HD23 LEU A 7 12.222 -7.383 -6.528 1.00 24.22 H new ATOM 124 N ALA A 8 7.536 -9.572 -7.008 1.00 41.43 N ATOM 125 CA ALA A 8 7.324 -11.011 -6.914 1.00 11.55 C ATOM 126 C ALA A 8 6.694 -11.558 -8.190 1.00 1.11 C ATOM 127 O ALA A 8 6.906 -12.715 -8.550 1.00 22.42 O ATOM 128 CB ALA A 8 6.452 -11.337 -5.710 1.00 72.23 C ATOM 0 H ALA A 8 7.153 -9.037 -6.228 1.00 41.43 H new ATOM 0 HA ALA A 8 8.295 -11.489 -6.787 1.00 11.55 H new ATOM 0 HB1 ALA A 8 6.301 -12.415 -5.651 1.00 72.23 H new ATOM 0 HB2 ALA A 8 6.942 -10.989 -4.801 1.00 72.23 H new ATOM 0 HB3 ALA A 8 5.487 -10.841 -5.815 1.00 72.23 H new ATOM 134 N GLN A 9 5.919 -10.718 -8.869 1.00 21.40 N ATOM 135 CA GLN A 9 5.258 -11.120 -10.105 1.00 34.12 C ATOM 136 C GLN A 9 6.268 -11.278 -11.236 1.00 53.14 C ATOM 137 O GLN A 9 6.383 -12.347 -11.835 1.00 64.43 O ATOM 138 CB GLN A 9 4.193 -10.093 -10.495 1.00 71.51 C ATOM 139 CG GLN A 9 3.057 -9.983 -9.491 1.00 3.35 C ATOM 140 CD GLN A 9 2.344 -11.302 -9.269 1.00 13.33 C ATOM 141 OE1 GLN A 9 1.348 -11.601 -9.929 1.00 0.34 O ATOM 142 NE2 GLN A 9 2.850 -12.099 -8.336 1.00 20.53 N ATOM 0 H GLN A 9 5.734 -9.756 -8.584 1.00 21.40 H new ATOM 0 HA GLN A 9 4.778 -12.084 -9.935 1.00 34.12 H new ATOM 0 HB2 GLN A 9 4.665 -9.117 -10.605 1.00 71.51 H new ATOM 0 HB3 GLN A 9 3.782 -10.360 -11.468 1.00 71.51 H new ATOM 0 HG2 GLN A 9 3.451 -9.623 -8.541 1.00 3.35 H new ATOM 0 HG3 GLN A 9 2.339 -9.241 -9.840 1.00 3.35 H new ATOM 0 HE21 GLN A 9 3.677 -11.811 -7.813 1.00 20.53 H new ATOM 0 HE22 GLN A 9 2.412 -12.999 -8.142 1.00 20.53 H new ATOM 151 N LYS A 10 6.997 -10.206 -11.525 1.00 45.32 N ATOM 152 CA LYS A 10 7.999 -10.224 -12.585 1.00 23.15 C ATOM 153 C LYS A 10 9.022 -11.331 -12.347 1.00 53.13 C ATOM 154 O LYS A 10 9.695 -11.775 -13.276 1.00 43.24 O ATOM 155 CB LYS A 10 8.708 -8.870 -12.668 1.00 74.23 C ATOM 156 CG LYS A 10 9.543 -8.544 -11.443 1.00 23.04 C ATOM 157 CD LYS A 10 10.833 -7.835 -11.820 1.00 1.23 C ATOM 158 CE LYS A 10 11.792 -8.768 -12.543 1.00 33.42 C ATOM 159 NZ LYS A 10 12.099 -9.982 -11.736 1.00 13.21 N ATOM 0 H LYS A 10 6.913 -9.313 -11.040 1.00 45.32 H new ATOM 0 HA LYS A 10 7.490 -10.419 -13.529 1.00 23.15 H new ATOM 0 HB2 LYS A 10 9.351 -8.859 -13.548 1.00 74.23 H new ATOM 0 HB3 LYS A 10 7.963 -8.087 -12.808 1.00 74.23 H new ATOM 0 HG2 LYS A 10 8.966 -7.915 -10.765 1.00 23.04 H new ATOM 0 HG3 LYS A 10 9.776 -9.463 -10.905 1.00 23.04 H new ATOM 0 HD2 LYS A 10 10.606 -6.980 -12.457 1.00 1.23 H new ATOM 0 HD3 LYS A 10 11.311 -7.445 -10.921 1.00 1.23 H new ATOM 0 HE2 LYS A 10 11.358 -9.066 -13.497 1.00 33.42 H new ATOM 0 HE3 LYS A 10 12.717 -8.236 -12.766 1.00 33.42 H new ATOM 0 HZ1 LYS A 10 13.014 -10.375 -12.035 1.00 13.21 H new ATOM 0 HZ2 LYS A 10 12.144 -9.727 -10.729 1.00 13.21 H new ATOM 0 HZ3 LYS A 10 11.353 -10.692 -11.880 1.00 13.21 H new ATOM 173 N GLU A 11 9.130 -11.772 -11.098 1.00 25.20 N ATOM 174 CA GLU A 11 10.071 -12.828 -10.741 1.00 12.24 C ATOM 175 C GLU A 11 9.636 -14.166 -11.330 1.00 71.42 C ATOM 176 O GLU A 11 10.455 -15.061 -11.540 1.00 4.12 O ATOM 177 CB GLU A 11 10.189 -12.942 -9.219 1.00 61.44 C ATOM 178 CG GLU A 11 11.589 -12.668 -8.695 1.00 72.34 C ATOM 179 CD GLU A 11 11.780 -13.142 -7.268 1.00 3.34 C ATOM 180 OE1 GLU A 11 12.368 -14.227 -7.077 1.00 34.40 O ATOM 181 OE2 GLU A 11 11.343 -12.428 -6.341 1.00 40.54 O ATOM 0 H GLU A 11 8.579 -11.415 -10.317 1.00 25.20 H new ATOM 0 HA GLU A 11 11.045 -12.568 -11.156 1.00 12.24 H new ATOM 0 HB2 GLU A 11 9.493 -12.242 -8.756 1.00 61.44 H new ATOM 0 HB3 GLU A 11 9.885 -13.943 -8.913 1.00 61.44 H new ATOM 0 HG2 GLU A 11 12.317 -13.162 -9.339 1.00 72.34 H new ATOM 0 HG3 GLU A 11 11.790 -11.598 -8.749 1.00 72.34 H new ATOM 188 N VAL A 12 8.340 -14.297 -11.595 1.00 52.41 N ATOM 189 CA VAL A 12 7.795 -15.525 -12.161 1.00 13.22 C ATOM 190 C VAL A 12 7.575 -15.388 -13.663 1.00 42.23 C ATOM 191 O VAL A 12 7.921 -16.282 -14.437 1.00 5.24 O ATOM 192 CB VAL A 12 6.462 -15.908 -11.491 1.00 55.22 C ATOM 193 CG1 VAL A 12 6.120 -17.363 -11.775 1.00 0.33 C ATOM 194 CG2 VAL A 12 6.524 -15.648 -9.994 1.00 21.34 C ATOM 0 H VAL A 12 7.648 -13.567 -11.427 1.00 52.41 H new ATOM 0 HA VAL A 12 8.526 -16.311 -11.974 1.00 13.22 H new ATOM 0 HB VAL A 12 5.672 -15.286 -11.912 1.00 55.22 H new ATOM 0 HG11 VAL A 12 5.175 -17.615 -11.294 1.00 0.33 H new ATOM 0 HG12 VAL A 12 6.030 -17.512 -12.851 1.00 0.33 H new ATOM 0 HG13 VAL A 12 6.909 -18.005 -11.384 1.00 0.33 H new ATOM 0 HG21 VAL A 12 5.574 -15.924 -9.537 1.00 21.34 H new ATOM 0 HG22 VAL A 12 7.325 -16.243 -9.554 1.00 21.34 H new ATOM 0 HG23 VAL A 12 6.718 -14.590 -9.816 1.00 21.34 H new ATOM 204 N LEU A 13 6.998 -14.263 -14.071 1.00 4.30 N ATOM 205 CA LEU A 13 6.733 -14.007 -15.482 1.00 73.14 C ATOM 206 C LEU A 13 7.984 -14.238 -16.323 1.00 25.12 C ATOM 207 O LEU A 13 9.104 -14.205 -15.811 1.00 63.52 O ATOM 208 CB LEU A 13 6.232 -12.575 -15.676 1.00 52.21 C ATOM 209 CG LEU A 13 4.731 -12.356 -15.480 1.00 22.15 C ATOM 210 CD1 LEU A 13 4.301 -12.818 -14.096 1.00 2.12 C ATOM 211 CD2 LEU A 13 4.373 -10.892 -15.690 1.00 64.13 C ATOM 0 H LEU A 13 6.705 -13.514 -13.444 1.00 4.30 H new ATOM 0 HA LEU A 13 5.962 -14.703 -15.813 1.00 73.14 H new ATOM 0 HB2 LEU A 13 6.767 -11.927 -14.982 1.00 52.21 H new ATOM 0 HB3 LEU A 13 6.498 -12.252 -16.683 1.00 52.21 H new ATOM 0 HG LEU A 13 4.197 -12.950 -16.222 1.00 22.15 H new ATOM 0 HD11 LEU A 13 3.230 -12.655 -13.974 1.00 2.12 H new ATOM 0 HD12 LEU A 13 4.521 -13.879 -13.982 1.00 2.12 H new ATOM 0 HD13 LEU A 13 4.843 -12.252 -13.339 1.00 2.12 H new ATOM 0 HD21 LEU A 13 3.301 -10.755 -15.546 1.00 64.13 H new ATOM 0 HD22 LEU A 13 4.916 -10.278 -14.972 1.00 64.13 H new ATOM 0 HD23 LEU A 13 4.645 -10.593 -16.702 1.00 64.13 H new ATOM 223 N THR A 14 7.788 -14.470 -17.617 1.00 51.11 N ATOM 224 CA THR A 14 8.900 -14.705 -18.529 1.00 21.20 C ATOM 225 C THR A 14 9.812 -13.486 -18.610 1.00 22.43 C ATOM 226 O THR A 14 9.441 -12.377 -18.226 1.00 41.12 O ATOM 227 CB THR A 14 8.402 -15.054 -19.944 1.00 60.12 C ATOM 228 OG1 THR A 14 7.046 -14.624 -20.106 1.00 73.31 O ATOM 229 CG2 THR A 14 8.499 -16.551 -20.198 1.00 52.23 C ATOM 0 H THR A 14 6.868 -14.500 -18.057 1.00 51.11 H new ATOM 0 HA THR A 14 9.462 -15.550 -18.131 1.00 21.20 H new ATOM 0 HB THR A 14 9.035 -14.538 -20.666 1.00 60.12 H new ATOM 0 HG1 THR A 14 6.507 -15.366 -20.451 1.00 73.31 H new ATOM 0 HG21 THR A 14 8.142 -16.773 -21.204 1.00 52.23 H new ATOM 0 HG22 THR A 14 9.537 -16.870 -20.103 1.00 52.23 H new ATOM 0 HG23 THR A 14 7.888 -17.084 -19.470 1.00 52.23 H new ATOM 237 N PRO A 15 11.035 -13.694 -19.121 1.00 33.12 N ATOM 238 CA PRO A 15 12.025 -12.623 -19.265 1.00 11.21 C ATOM 239 C PRO A 15 11.638 -11.617 -20.344 1.00 12.15 C ATOM 240 O PRO A 15 12.005 -10.444 -20.272 1.00 4.11 O ATOM 241 CB PRO A 15 13.300 -13.370 -19.663 1.00 42.23 C ATOM 242 CG PRO A 15 12.819 -14.624 -20.307 1.00 21.54 C ATOM 243 CD PRO A 15 11.544 -14.991 -19.598 1.00 4.31 C ATOM 0 HA PRO A 15 12.126 -12.036 -18.352 1.00 11.21 H new ATOM 0 HB2 PRO A 15 13.907 -12.780 -20.350 1.00 42.23 H new ATOM 0 HB3 PRO A 15 13.921 -13.585 -18.793 1.00 42.23 H new ATOM 0 HG2 PRO A 15 12.644 -14.473 -21.372 1.00 21.54 H new ATOM 0 HG3 PRO A 15 13.559 -15.419 -20.215 1.00 21.54 H new ATOM 0 HD2 PRO A 15 10.837 -15.478 -20.269 1.00 4.31 H new ATOM 0 HD3 PRO A 15 11.727 -15.679 -18.773 1.00 4.31 H new ATOM 251 N ILE A 16 10.894 -12.083 -21.341 1.00 42.02 N ATOM 252 CA ILE A 16 10.456 -11.223 -22.433 1.00 44.24 C ATOM 253 C ILE A 16 9.187 -10.464 -22.061 1.00 3.02 C ATOM 254 O ILE A 16 8.977 -9.334 -22.500 1.00 40.01 O ATOM 255 CB ILE A 16 10.199 -12.032 -23.718 1.00 52.35 C ATOM 256 CG1 ILE A 16 11.516 -12.305 -24.448 1.00 32.03 C ATOM 257 CG2 ILE A 16 9.229 -11.290 -24.626 1.00 13.13 C ATOM 258 CD1 ILE A 16 11.729 -13.764 -24.783 1.00 61.44 C ATOM 0 H ILE A 16 10.582 -13.051 -21.415 1.00 42.02 H new ATOM 0 HA ILE A 16 11.261 -10.511 -22.616 1.00 44.24 H new ATOM 0 HB ILE A 16 9.752 -12.988 -23.444 1.00 52.35 H new ATOM 0 HG12 ILE A 16 11.540 -11.722 -25.369 1.00 32.03 H new ATOM 0 HG13 ILE A 16 12.344 -11.958 -23.830 1.00 32.03 H new ATOM 0 HG21 ILE A 16 9.057 -11.874 -25.530 1.00 13.13 H new ATOM 0 HG22 ILE A 16 8.283 -11.142 -24.105 1.00 13.13 H new ATOM 0 HG23 ILE A 16 9.651 -10.321 -24.895 1.00 13.13 H new ATOM 0 HD11 ILE A 16 12.682 -13.883 -25.299 1.00 61.44 H new ATOM 0 HD12 ILE A 16 11.738 -14.351 -23.864 1.00 61.44 H new ATOM 0 HD13 ILE A 16 10.921 -14.111 -25.427 1.00 61.44 H new ATOM 270 N GLU A 17 8.346 -11.093 -21.246 1.00 74.15 N ATOM 271 CA GLU A 17 7.097 -10.476 -20.814 1.00 3.10 C ATOM 272 C GLU A 17 7.345 -9.481 -19.684 1.00 4.21 C ATOM 273 O GLU A 17 6.685 -8.445 -19.598 1.00 32.42 O ATOM 274 CB GLU A 17 6.105 -11.547 -20.357 1.00 13.34 C ATOM 275 CG GLU A 17 5.240 -12.095 -21.480 1.00 5.03 C ATOM 276 CD GLU A 17 5.918 -13.217 -22.243 1.00 10.51 C ATOM 277 OE1 GLU A 17 5.412 -14.357 -22.193 1.00 71.31 O ATOM 278 OE2 GLU A 17 6.954 -12.954 -22.889 1.00 74.12 O ATOM 0 H GLU A 17 8.506 -12.028 -20.872 1.00 74.15 H new ATOM 0 HA GLU A 17 6.674 -9.938 -21.662 1.00 3.10 H new ATOM 0 HB2 GLU A 17 6.656 -12.369 -19.900 1.00 13.34 H new ATOM 0 HB3 GLU A 17 5.460 -11.127 -19.585 1.00 13.34 H new ATOM 0 HG2 GLU A 17 4.300 -12.459 -21.065 1.00 5.03 H new ATOM 0 HG3 GLU A 17 4.993 -11.288 -22.170 1.00 5.03 H new ATOM 285 N TYR A 18 8.301 -9.803 -18.819 1.00 41.15 N ATOM 286 CA TYR A 18 8.635 -8.940 -17.693 1.00 1.23 C ATOM 287 C TYR A 18 9.063 -7.557 -18.174 1.00 4.10 C ATOM 288 O TYR A 18 8.721 -6.543 -17.566 1.00 73.25 O ATOM 289 CB TYR A 18 9.750 -9.568 -16.855 1.00 34.34 C ATOM 290 CG TYR A 18 10.806 -8.580 -16.413 1.00 73.41 C ATOM 291 CD1 TYR A 18 10.521 -7.609 -15.461 1.00 42.11 C ATOM 292 CD2 TYR A 18 12.087 -8.618 -16.948 1.00 43.52 C ATOM 293 CE1 TYR A 18 11.483 -6.704 -15.055 1.00 14.30 C ATOM 294 CE2 TYR A 18 13.055 -7.717 -16.547 1.00 22.30 C ATOM 295 CZ TYR A 18 12.748 -6.762 -15.600 1.00 61.34 C ATOM 296 OH TYR A 18 13.709 -5.863 -15.199 1.00 41.22 O ATOM 0 H TYR A 18 8.858 -10.656 -18.877 1.00 41.15 H new ATOM 0 HA TYR A 18 7.743 -8.830 -17.076 1.00 1.23 H new ATOM 0 HB2 TYR A 18 9.311 -10.036 -15.974 1.00 34.34 H new ATOM 0 HB3 TYR A 18 10.225 -10.360 -17.433 1.00 34.34 H new ATOM 0 HD1 TYR A 18 9.531 -7.561 -15.031 1.00 42.11 H new ATOM 0 HD2 TYR A 18 12.331 -9.364 -17.690 1.00 43.52 H new ATOM 0 HE1 TYR A 18 11.245 -5.955 -14.314 1.00 14.30 H new ATOM 0 HE2 TYR A 18 14.047 -7.760 -16.973 1.00 22.30 H new ATOM 0 HH TYR A 18 14.052 -5.380 -15.980 1.00 41.22 H new ATOM 306 N GLU A 19 9.815 -7.525 -19.270 1.00 72.42 N ATOM 307 CA GLU A 19 10.290 -6.267 -19.834 1.00 25.44 C ATOM 308 C GLU A 19 9.138 -5.285 -20.022 1.00 72.42 C ATOM 309 O GLU A 19 9.310 -4.074 -19.882 1.00 63.05 O ATOM 310 CB GLU A 19 10.989 -6.514 -21.172 1.00 71.35 C ATOM 311 CG GLU A 19 12.380 -5.909 -21.254 1.00 41.11 C ATOM 312 CD GLU A 19 13.106 -6.284 -22.532 1.00 33.24 C ATOM 313 OE1 GLU A 19 12.446 -6.351 -23.590 1.00 20.00 O ATOM 314 OE2 GLU A 19 14.332 -6.511 -22.473 1.00 61.32 O ATOM 0 H GLU A 19 10.108 -8.355 -19.785 1.00 72.42 H new ATOM 0 HA GLU A 19 11.004 -5.832 -19.135 1.00 25.44 H new ATOM 0 HB2 GLU A 19 11.059 -7.588 -21.343 1.00 71.35 H new ATOM 0 HB3 GLU A 19 10.376 -6.103 -21.974 1.00 71.35 H new ATOM 0 HG2 GLU A 19 12.304 -4.824 -21.189 1.00 41.11 H new ATOM 0 HG3 GLU A 19 12.967 -6.240 -20.397 1.00 41.11 H new ATOM 321 N HIS A 20 7.962 -5.817 -20.341 1.00 53.52 N ATOM 322 CA HIS A 20 6.780 -4.988 -20.549 1.00 53.42 C ATOM 323 C HIS A 20 6.050 -4.742 -19.232 1.00 73.02 C ATOM 324 O HIS A 20 5.383 -3.721 -19.062 1.00 31.13 O ATOM 325 CB HIS A 20 5.836 -5.651 -21.553 1.00 0.11 C ATOM 326 CG HIS A 20 6.394 -5.726 -22.941 1.00 24.14 C ATOM 327 ND1 HIS A 20 5.855 -5.038 -24.007 1.00 63.01 N ATOM 328 CD2 HIS A 20 7.452 -6.412 -23.433 1.00 72.45 C ATOM 329 CE1 HIS A 20 6.556 -5.299 -25.096 1.00 72.22 C ATOM 330 NE2 HIS A 20 7.531 -6.130 -24.775 1.00 72.41 N ATOM 0 H HIS A 20 7.802 -6.817 -20.461 1.00 53.52 H new ATOM 0 HA HIS A 20 7.106 -4.028 -20.948 1.00 53.42 H new ATOM 0 HB2 HIS A 20 5.603 -6.659 -21.209 1.00 0.11 H new ATOM 0 HB3 HIS A 20 4.897 -5.097 -21.577 1.00 0.11 H new ATOM 0 HD2 HIS A 20 8.111 -7.060 -22.875 1.00 72.45 H new ATOM 0 HE1 HIS A 20 6.364 -4.901 -26.081 1.00 72.22 H new ATOM 0 HE2 HIS A 20 8.229 -6.502 -25.419 1.00 72.41 H new ATOM 338 N TYR A 21 6.180 -5.684 -18.305 1.00 32.11 N ATOM 339 CA TYR A 21 5.530 -5.571 -17.004 1.00 71.45 C ATOM 340 C TYR A 21 5.886 -4.250 -16.330 1.00 61.01 C ATOM 341 O TYR A 21 5.075 -3.669 -15.609 1.00 10.00 O ATOM 342 CB TYR A 21 5.935 -6.741 -16.106 1.00 13.14 C ATOM 343 CG TYR A 21 6.176 -6.343 -14.667 1.00 23.41 C ATOM 344 CD1 TYR A 21 5.156 -6.412 -13.726 1.00 52.32 C ATOM 345 CD2 TYR A 21 7.424 -5.899 -14.248 1.00 42.24 C ATOM 346 CE1 TYR A 21 5.372 -6.049 -12.411 1.00 14.03 C ATOM 347 CE2 TYR A 21 7.649 -5.535 -12.935 1.00 24.52 C ATOM 348 CZ TYR A 21 6.620 -5.612 -12.020 1.00 21.01 C ATOM 349 OH TYR A 21 6.840 -5.250 -10.711 1.00 0.43 O ATOM 0 H TYR A 21 6.729 -6.534 -18.430 1.00 32.11 H new ATOM 0 HA TYR A 21 4.452 -5.598 -17.161 1.00 71.45 H new ATOM 0 HB2 TYR A 21 5.154 -7.501 -16.138 1.00 13.14 H new ATOM 0 HB3 TYR A 21 6.841 -7.198 -16.505 1.00 13.14 H new ATOM 0 HD1 TYR A 21 4.178 -6.755 -14.028 1.00 52.32 H new ATOM 0 HD2 TYR A 21 8.232 -5.837 -14.962 1.00 42.24 H new ATOM 0 HE1 TYR A 21 4.568 -6.107 -11.693 1.00 14.03 H new ATOM 0 HE2 TYR A 21 8.625 -5.192 -12.626 1.00 24.52 H new ATOM 0 HH TYR A 21 7.772 -4.967 -10.602 1.00 0.43 H new ATOM 359 N VAL A 22 7.106 -3.780 -16.571 1.00 21.31 N ATOM 360 CA VAL A 22 7.571 -2.527 -15.989 1.00 42.24 C ATOM 361 C VAL A 22 7.099 -1.332 -16.810 1.00 1.31 C ATOM 362 O VAL A 22 7.030 -0.209 -16.309 1.00 41.15 O ATOM 363 CB VAL A 22 9.108 -2.491 -15.888 1.00 73.10 C ATOM 364 CG1 VAL A 22 9.584 -1.106 -15.478 1.00 11.11 C ATOM 365 CG2 VAL A 22 9.601 -3.545 -14.909 1.00 22.25 C ATOM 0 H VAL A 22 7.790 -4.248 -17.165 1.00 21.31 H new ATOM 0 HA VAL A 22 7.147 -2.467 -14.987 1.00 42.24 H new ATOM 0 HB VAL A 22 9.525 -2.716 -16.870 1.00 73.10 H new ATOM 0 HG11 VAL A 22 10.672 -1.100 -15.412 1.00 11.11 H new ATOM 0 HG12 VAL A 22 9.262 -0.376 -16.220 1.00 11.11 H new ATOM 0 HG13 VAL A 22 9.160 -0.848 -14.507 1.00 11.11 H new ATOM 0 HG21 VAL A 22 10.689 -3.506 -14.850 1.00 22.25 H new ATOM 0 HG22 VAL A 22 9.177 -3.353 -13.924 1.00 22.25 H new ATOM 0 HG23 VAL A 22 9.292 -4.533 -15.251 1.00 22.25 H new ATOM 375 N LYS A 23 6.774 -1.580 -18.074 1.00 30.40 N ATOM 376 CA LYS A 23 6.306 -0.526 -18.966 1.00 31.03 C ATOM 377 C LYS A 23 4.972 0.039 -18.487 1.00 62.14 C ATOM 378 O LYS A 23 4.714 1.237 -18.611 1.00 33.40 O ATOM 379 CB LYS A 23 6.163 -1.062 -20.392 1.00 34.21 C ATOM 380 CG LYS A 23 7.478 -1.500 -21.012 1.00 42.12 C ATOM 381 CD LYS A 23 8.316 -0.307 -21.441 1.00 64.43 C ATOM 382 CE LYS A 23 7.788 0.312 -22.726 1.00 12.01 C ATOM 383 NZ LYS A 23 8.811 0.304 -23.808 1.00 22.33 N ATOM 0 H LYS A 23 6.826 -2.503 -18.504 1.00 30.40 H new ATOM 0 HA LYS A 23 7.044 0.276 -18.959 1.00 31.03 H new ATOM 0 HB2 LYS A 23 5.475 -1.907 -20.386 1.00 34.21 H new ATOM 0 HB3 LYS A 23 5.715 -0.290 -21.018 1.00 34.21 H new ATOM 0 HG2 LYS A 23 8.038 -2.100 -20.295 1.00 42.12 H new ATOM 0 HG3 LYS A 23 7.281 -2.136 -21.875 1.00 42.12 H new ATOM 0 HD2 LYS A 23 8.317 0.442 -20.649 1.00 64.43 H new ATOM 0 HD3 LYS A 23 9.350 -0.620 -21.585 1.00 64.43 H new ATOM 0 HE2 LYS A 23 6.906 -0.236 -23.057 1.00 12.01 H new ATOM 0 HE3 LYS A 23 7.473 1.337 -22.532 1.00 12.01 H new ATOM 0 HZ1 LYS A 23 8.412 0.734 -24.666 1.00 22.33 H new ATOM 0 HZ2 LYS A 23 9.643 0.848 -23.503 1.00 22.33 H new ATOM 0 HZ3 LYS A 23 9.094 -0.676 -24.011 1.00 22.33 H new ATOM 397 N HIS A 24 4.129 -0.830 -17.939 1.00 72.34 N ATOM 398 CA HIS A 24 2.822 -0.417 -17.440 1.00 41.13 C ATOM 399 C HIS A 24 2.956 0.319 -16.111 1.00 4.23 C ATOM 400 O HIS A 24 2.180 1.228 -15.811 1.00 24.42 O ATOM 401 CB HIS A 24 1.909 -1.632 -17.274 1.00 55.40 C ATOM 402 CG HIS A 24 0.865 -1.456 -16.214 1.00 51.43 C ATOM 403 ND1 HIS A 24 -0.028 -0.405 -16.205 1.00 35.20 N ATOM 404 CD2 HIS A 24 0.574 -2.205 -15.125 1.00 53.23 C ATOM 405 CE1 HIS A 24 -0.823 -0.515 -15.155 1.00 62.01 C ATOM 406 NE2 HIS A 24 -0.479 -1.599 -14.484 1.00 25.22 N ATOM 0 H HIS A 24 4.327 -1.824 -17.829 1.00 72.34 H new ATOM 0 HA HIS A 24 2.380 0.263 -18.169 1.00 41.13 H new ATOM 0 HB2 HIS A 24 1.418 -1.840 -18.225 1.00 55.40 H new ATOM 0 HB3 HIS A 24 2.518 -2.503 -17.032 1.00 55.40 H new ATOM 0 HD2 HIS A 24 1.076 -3.110 -14.817 1.00 53.23 H new ATOM 0 HE1 HIS A 24 -1.619 0.166 -14.891 1.00 62.01 H new ATOM 0 HE2 HIS A 24 -0.923 -1.932 -13.628 1.00 25.22 H new ATOM 414 N LEU A 25 3.945 -0.079 -15.317 1.00 54.41 N ATOM 415 CA LEU A 25 4.180 0.543 -14.018 1.00 65.15 C ATOM 416 C LEU A 25 4.361 2.051 -14.161 1.00 64.32 C ATOM 417 O LEU A 25 3.728 2.832 -13.451 1.00 42.45 O ATOM 418 CB LEU A 25 5.415 -0.070 -13.354 1.00 52.25 C ATOM 419 CG LEU A 25 5.171 -1.320 -12.508 1.00 12.41 C ATOM 420 CD1 LEU A 25 3.912 -2.038 -12.967 1.00 55.02 C ATOM 421 CD2 LEU A 25 6.372 -2.251 -12.574 1.00 24.15 C ATOM 0 H LEU A 25 4.596 -0.829 -15.550 1.00 54.41 H new ATOM 0 HA LEU A 25 3.308 0.359 -13.391 1.00 65.15 H new ATOM 0 HB2 LEU A 25 6.136 -0.318 -14.133 1.00 52.25 H new ATOM 0 HB3 LEU A 25 5.877 0.688 -12.721 1.00 52.25 H new ATOM 0 HG LEU A 25 5.031 -1.012 -11.472 1.00 12.41 H new ATOM 0 HD11 LEU A 25 3.755 -2.925 -12.353 1.00 55.02 H new ATOM 0 HD12 LEU A 25 3.056 -1.371 -12.867 1.00 55.02 H new ATOM 0 HD13 LEU A 25 4.022 -2.334 -14.010 1.00 55.02 H new ATOM 0 HD21 LEU A 25 6.181 -3.135 -11.966 1.00 24.15 H new ATOM 0 HD22 LEU A 25 6.543 -2.551 -13.608 1.00 24.15 H new ATOM 0 HD23 LEU A 25 7.254 -1.734 -12.196 1.00 24.15 H new ATOM 433 N PHE A 26 5.228 2.453 -15.085 1.00 22.42 N ATOM 434 CA PHE A 26 5.492 3.867 -15.322 1.00 13.10 C ATOM 435 C PHE A 26 4.189 4.659 -15.392 1.00 21.34 C ATOM 436 O PHE A 26 4.136 5.823 -14.996 1.00 11.33 O ATOM 437 CB PHE A 26 6.283 4.050 -16.619 1.00 33.11 C ATOM 438 CG PHE A 26 7.603 3.334 -16.622 1.00 20.23 C ATOM 439 CD1 PHE A 26 7.888 2.383 -17.588 1.00 44.03 C ATOM 440 CD2 PHE A 26 8.559 3.611 -15.657 1.00 55.14 C ATOM 441 CE1 PHE A 26 9.103 1.722 -17.594 1.00 54.51 C ATOM 442 CE2 PHE A 26 9.774 2.954 -15.658 1.00 45.13 C ATOM 443 CZ PHE A 26 10.046 2.008 -16.627 1.00 64.20 C ATOM 0 H PHE A 26 5.760 1.819 -15.682 1.00 22.42 H new ATOM 0 HA PHE A 26 6.083 4.245 -14.488 1.00 13.10 H new ATOM 0 HB2 PHE A 26 5.682 3.692 -17.455 1.00 33.11 H new ATOM 0 HB3 PHE A 26 6.455 5.114 -16.783 1.00 33.11 H new ATOM 0 HD1 PHE A 26 7.153 2.155 -18.346 1.00 44.03 H new ATOM 0 HD2 PHE A 26 8.351 4.349 -14.896 1.00 55.14 H new ATOM 0 HE1 PHE A 26 9.314 0.984 -18.354 1.00 54.51 H new ATOM 0 HE2 PHE A 26 10.511 3.180 -14.902 1.00 45.13 H new ATOM 0 HZ PHE A 26 10.995 1.493 -16.628 1.00 64.20 H new ATOM 453 N ASP A 27 3.141 4.018 -15.898 1.00 42.42 N ATOM 454 CA ASP A 27 1.838 4.661 -16.020 1.00 51.30 C ATOM 455 C ASP A 27 1.444 5.343 -14.713 1.00 71.33 C ATOM 456 O ASP A 27 1.061 6.513 -14.703 1.00 70.02 O ATOM 457 CB ASP A 27 0.775 3.636 -16.416 1.00 35.43 C ATOM 458 CG ASP A 27 -0.452 4.281 -17.029 1.00 54.13 C ATOM 459 OD1 ASP A 27 -0.404 4.626 -18.229 1.00 15.33 O ATOM 460 OD2 ASP A 27 -1.461 4.440 -16.310 1.00 42.14 O ATOM 0 H ASP A 27 3.168 3.054 -16.230 1.00 42.42 H new ATOM 0 HA ASP A 27 1.906 5.421 -16.799 1.00 51.30 H new ATOM 0 HB2 ASP A 27 1.203 2.929 -17.126 1.00 35.43 H new ATOM 0 HB3 ASP A 27 0.480 3.065 -15.536 1.00 35.43 H new ATOM 465 N ILE A 28 1.539 4.603 -13.614 1.00 24.31 N ATOM 466 CA ILE A 28 1.193 5.136 -12.302 1.00 71.23 C ATOM 467 C ILE A 28 2.439 5.570 -11.539 1.00 4.14 C ATOM 468 O ILE A 28 2.383 6.461 -10.692 1.00 53.23 O ATOM 469 CB ILE A 28 0.423 4.102 -11.460 1.00 34.02 C ATOM 470 CG1 ILE A 28 1.385 3.059 -10.888 1.00 31.10 C ATOM 471 CG2 ILE A 28 -0.655 3.432 -12.299 1.00 53.40 C ATOM 472 CD1 ILE A 28 0.690 1.931 -10.158 1.00 15.43 C ATOM 0 H ILE A 28 1.853 3.632 -13.606 1.00 24.31 H new ATOM 0 HA ILE A 28 0.554 6.003 -12.472 1.00 71.23 H new ATOM 0 HB ILE A 28 -0.059 4.618 -10.630 1.00 34.02 H new ATOM 0 HG12 ILE A 28 1.981 2.642 -11.700 1.00 31.10 H new ATOM 0 HG13 ILE A 28 2.077 3.551 -10.205 1.00 31.10 H new ATOM 0 HG21 ILE A 28 -1.190 2.704 -11.690 1.00 53.40 H new ATOM 0 HG22 ILE A 28 -1.354 4.185 -12.662 1.00 53.40 H new ATOM 0 HG23 ILE A 28 -0.194 2.926 -13.147 1.00 53.40 H new ATOM 0 HD11 ILE A 28 1.434 1.230 -9.780 1.00 15.43 H new ATOM 0 HD12 ILE A 28 0.116 2.336 -9.325 1.00 15.43 H new ATOM 0 HD13 ILE A 28 0.019 1.413 -10.843 1.00 15.43 H new ATOM 484 N GLY A 29 3.566 4.934 -11.845 1.00 43.32 N ATOM 485 CA GLY A 29 4.812 5.270 -11.180 1.00 73.21 C ATOM 486 C GLY A 29 5.130 4.327 -10.036 1.00 42.53 C ATOM 487 O GLY A 29 5.771 4.719 -9.062 1.00 11.44 O ATOM 0 H GLY A 29 3.638 4.192 -12.541 1.00 43.32 H new ATOM 0 HA2 GLY A 29 5.626 5.245 -11.905 1.00 73.21 H new ATOM 0 HA3 GLY A 29 4.755 6.290 -10.801 1.00 73.21 H new ATOM 491 N GLU A 30 4.680 3.082 -10.155 1.00 4.14 N ATOM 492 CA GLU A 30 4.920 2.083 -9.120 1.00 73.32 C ATOM 493 C GLU A 30 6.407 1.759 -9.010 1.00 72.43 C ATOM 494 O GLU A 30 7.030 1.998 -7.976 1.00 21.24 O ATOM 495 CB GLU A 30 4.129 0.807 -9.420 1.00 3.25 C ATOM 496 CG GLU A 30 3.502 0.177 -8.188 1.00 33.33 C ATOM 497 CD GLU A 30 2.851 1.199 -7.277 1.00 15.14 C ATOM 498 OE1 GLU A 30 3.526 1.673 -6.340 1.00 4.55 O ATOM 499 OE2 GLU A 30 1.666 1.525 -7.500 1.00 70.40 O ATOM 0 H GLU A 30 4.148 2.741 -10.956 1.00 4.14 H new ATOM 0 HA GLU A 30 4.585 2.495 -8.168 1.00 73.32 H new ATOM 0 HB2 GLU A 30 3.344 1.037 -10.140 1.00 3.25 H new ATOM 0 HB3 GLU A 30 4.791 0.081 -9.892 1.00 3.25 H new ATOM 0 HG2 GLU A 30 2.756 -0.555 -8.498 1.00 33.33 H new ATOM 0 HG3 GLU A 30 4.267 -0.364 -7.632 1.00 33.33 H new ATOM 506 N ILE A 31 6.968 1.213 -10.084 1.00 21.42 N ATOM 507 CA ILE A 31 8.381 0.856 -10.109 1.00 2.14 C ATOM 508 C ILE A 31 9.160 1.760 -11.059 1.00 35.13 C ATOM 509 O ILE A 31 8.650 2.168 -12.103 1.00 61.01 O ATOM 510 CB ILE A 31 8.584 -0.611 -10.531 1.00 44.24 C ATOM 511 CG1 ILE A 31 7.850 -1.548 -9.570 1.00 43.11 C ATOM 512 CG2 ILE A 31 10.067 -0.948 -10.579 1.00 43.31 C ATOM 513 CD1 ILE A 31 8.315 -1.426 -8.136 1.00 35.54 C ATOM 0 H ILE A 31 6.466 1.008 -10.948 1.00 21.42 H new ATOM 0 HA ILE A 31 8.758 0.989 -9.095 1.00 2.14 H new ATOM 0 HB ILE A 31 8.168 -0.747 -11.529 1.00 44.24 H new ATOM 0 HG12 ILE A 31 6.781 -1.339 -9.616 1.00 43.11 H new ATOM 0 HG13 ILE A 31 7.988 -2.577 -9.902 1.00 43.11 H new ATOM 0 HG21 ILE A 31 10.194 -1.988 -10.879 1.00 43.31 H new ATOM 0 HG22 ILE A 31 10.564 -0.299 -11.300 1.00 43.31 H new ATOM 0 HG23 ILE A 31 10.506 -0.798 -9.593 1.00 43.31 H new ATOM 0 HD11 ILE A 31 7.752 -2.119 -7.511 1.00 35.54 H new ATOM 0 HD12 ILE A 31 9.377 -1.664 -8.076 1.00 35.54 H new ATOM 0 HD13 ILE A 31 8.152 -0.407 -7.786 1.00 35.54 H new ATOM 525 N THR A 32 10.399 2.068 -10.691 1.00 3.52 N ATOM 526 CA THR A 32 11.249 2.923 -11.510 1.00 3.21 C ATOM 527 C THR A 32 12.084 2.098 -12.483 1.00 53.31 C ATOM 528 O THR A 32 12.210 0.883 -12.334 1.00 31.35 O ATOM 529 CB THR A 32 12.191 3.778 -10.641 1.00 32.13 C ATOM 530 OG1 THR A 32 13.042 2.930 -9.861 1.00 13.32 O ATOM 531 CG2 THR A 32 11.396 4.692 -9.720 1.00 44.45 C ATOM 0 H THR A 32 10.837 1.738 -9.831 1.00 3.52 H new ATOM 0 HA THR A 32 10.586 3.582 -12.071 1.00 3.21 H new ATOM 0 HB THR A 32 12.800 4.395 -11.302 1.00 32.13 H new ATOM 0 HG1 THR A 32 13.639 3.481 -9.313 1.00 13.32 H new ATOM 0 HG21 THR A 32 12.082 5.286 -9.116 1.00 44.45 H new ATOM 0 HG22 THR A 32 10.771 5.356 -10.317 1.00 44.45 H new ATOM 0 HG23 THR A 32 10.765 4.090 -9.066 1.00 44.45 H new ATOM 539 N LYS A 33 12.653 2.766 -13.481 1.00 11.33 N ATOM 540 CA LYS A 33 13.478 2.096 -14.479 1.00 30.25 C ATOM 541 C LYS A 33 14.663 1.395 -13.823 1.00 4.04 C ATOM 542 O LYS A 33 15.139 0.372 -14.313 1.00 21.42 O ATOM 543 CB LYS A 33 13.978 3.103 -15.517 1.00 31.31 C ATOM 544 CG LYS A 33 12.869 3.923 -16.152 1.00 15.22 C ATOM 545 CD LYS A 33 13.410 5.187 -16.798 1.00 11.52 C ATOM 546 CE LYS A 33 13.973 6.146 -15.760 1.00 45.22 C ATOM 547 NZ LYS A 33 13.711 7.568 -16.118 1.00 64.32 N ATOM 0 H LYS A 33 12.558 3.772 -13.620 1.00 11.33 H new ATOM 0 HA LYS A 33 12.864 1.345 -14.977 1.00 30.25 H new ATOM 0 HB2 LYS A 33 14.691 3.777 -15.043 1.00 31.31 H new ATOM 0 HB3 LYS A 33 14.517 2.568 -16.299 1.00 31.31 H new ATOM 0 HG2 LYS A 33 12.354 3.322 -16.902 1.00 15.22 H new ATOM 0 HG3 LYS A 33 12.131 4.188 -15.394 1.00 15.22 H new ATOM 0 HD2 LYS A 33 14.189 4.926 -17.514 1.00 11.52 H new ATOM 0 HD3 LYS A 33 12.615 5.680 -17.357 1.00 11.52 H new ATOM 0 HE2 LYS A 33 13.531 5.929 -14.788 1.00 45.22 H new ATOM 0 HE3 LYS A 33 15.047 5.988 -15.664 1.00 45.22 H new ATOM 0 HZ1 LYS A 33 14.110 8.190 -15.386 1.00 64.32 H new ATOM 0 HZ2 LYS A 33 14.154 7.783 -17.034 1.00 64.32 H new ATOM 0 HZ3 LYS A 33 12.685 7.726 -16.184 1.00 64.32 H new ATOM 561 N GLU A 34 15.134 1.953 -12.711 1.00 70.33 N ATOM 562 CA GLU A 34 16.264 1.379 -11.989 1.00 15.51 C ATOM 563 C GLU A 34 16.054 -0.112 -11.747 1.00 32.53 C ATOM 564 O GLU A 34 17.002 -0.898 -11.778 1.00 4.41 O ATOM 565 CB GLU A 34 16.463 2.101 -10.654 1.00 61.14 C ATOM 566 CG GLU A 34 17.242 1.288 -9.634 1.00 11.33 C ATOM 567 CD GLU A 34 18.136 2.149 -8.762 1.00 61.14 C ATOM 568 OE1 GLU A 34 18.961 2.901 -9.321 1.00 45.33 O ATOM 569 OE2 GLU A 34 18.011 2.070 -7.523 1.00 30.05 O ATOM 0 H GLU A 34 14.751 2.800 -12.292 1.00 70.33 H new ATOM 0 HA GLU A 34 17.157 1.507 -12.601 1.00 15.51 H new ATOM 0 HB2 GLU A 34 16.985 3.041 -10.833 1.00 61.14 H new ATOM 0 HB3 GLU A 34 15.488 2.353 -10.238 1.00 61.14 H new ATOM 0 HG2 GLU A 34 16.544 0.740 -9.002 1.00 11.33 H new ATOM 0 HG3 GLU A 34 17.851 0.548 -10.153 1.00 11.33 H new ATOM 576 N LEU A 35 14.805 -0.497 -11.505 1.00 4.43 N ATOM 577 CA LEU A 35 14.469 -1.894 -11.256 1.00 64.33 C ATOM 578 C LEU A 35 14.422 -2.683 -12.561 1.00 25.31 C ATOM 579 O LEU A 35 14.911 -3.811 -12.634 1.00 43.01 O ATOM 580 CB LEU A 35 13.123 -1.996 -10.537 1.00 3.31 C ATOM 581 CG LEU A 35 13.145 -2.665 -9.162 1.00 65.45 C ATOM 582 CD1 LEU A 35 14.001 -1.865 -8.193 1.00 31.24 C ATOM 583 CD2 LEU A 35 11.731 -2.824 -8.624 1.00 2.15 C ATOM 0 H LEU A 35 14.008 0.139 -11.476 1.00 4.43 H new ATOM 0 HA LEU A 35 15.246 -2.321 -10.621 1.00 64.33 H new ATOM 0 HB2 LEU A 35 12.718 -0.991 -10.423 1.00 3.31 H new ATOM 0 HB3 LEU A 35 12.433 -2.547 -11.176 1.00 3.31 H new ATOM 0 HG LEU A 35 13.585 -3.657 -9.268 1.00 65.45 H new ATOM 0 HD11 LEU A 35 14.005 -2.356 -7.220 1.00 31.24 H new ATOM 0 HD12 LEU A 35 15.021 -1.805 -8.573 1.00 31.24 H new ATOM 0 HD13 LEU A 35 13.592 -0.860 -8.090 1.00 31.24 H new ATOM 0 HD21 LEU A 35 11.766 -3.302 -7.645 1.00 2.15 H new ATOM 0 HD22 LEU A 35 11.264 -1.843 -8.533 1.00 2.15 H new ATOM 0 HD23 LEU A 35 11.149 -3.441 -9.308 1.00 2.15 H new ATOM 595 N TYR A 36 13.833 -2.082 -13.589 1.00 24.34 N ATOM 596 CA TYR A 36 13.723 -2.729 -14.891 1.00 15.42 C ATOM 597 C TYR A 36 15.102 -3.012 -15.478 1.00 0.52 C ATOM 598 O TYR A 36 15.316 -4.039 -16.121 1.00 70.51 O ATOM 599 CB TYR A 36 12.917 -1.852 -15.852 1.00 21.34 C ATOM 600 CG TYR A 36 13.389 -1.934 -17.286 1.00 2.33 C ATOM 601 CD1 TYR A 36 13.921 -0.821 -17.927 1.00 21.54 C ATOM 602 CD2 TYR A 36 13.303 -3.122 -18.000 1.00 73.21 C ATOM 603 CE1 TYR A 36 14.353 -0.891 -19.237 1.00 42.20 C ATOM 604 CE2 TYR A 36 13.734 -3.201 -19.310 1.00 74.11 C ATOM 605 CZ TYR A 36 14.258 -2.083 -19.924 1.00 52.13 C ATOM 606 OH TYR A 36 14.687 -2.157 -21.230 1.00 32.13 O ATOM 0 H TYR A 36 13.425 -1.148 -13.546 1.00 24.34 H new ATOM 0 HA TYR A 36 13.206 -3.679 -14.754 1.00 15.42 H new ATOM 0 HB2 TYR A 36 11.868 -2.146 -15.806 1.00 21.34 H new ATOM 0 HB3 TYR A 36 12.973 -0.816 -15.519 1.00 21.34 H new ATOM 0 HD1 TYR A 36 13.998 0.114 -17.392 1.00 21.54 H new ATOM 0 HD2 TYR A 36 12.892 -3.999 -17.523 1.00 73.21 H new ATOM 0 HE1 TYR A 36 14.763 -0.017 -19.721 1.00 42.20 H new ATOM 0 HE2 TYR A 36 13.661 -4.133 -19.850 1.00 74.11 H new ATOM 0 HH TYR A 36 14.551 -3.067 -21.568 1.00 32.13 H new ATOM 616 N ILE A 37 16.034 -2.092 -15.251 1.00 22.44 N ATOM 617 CA ILE A 37 17.394 -2.243 -15.755 1.00 15.23 C ATOM 618 C ILE A 37 18.210 -3.175 -14.865 1.00 53.53 C ATOM 619 O ILE A 37 18.984 -3.996 -15.356 1.00 15.12 O ATOM 620 CB ILE A 37 18.112 -0.884 -15.851 1.00 52.22 C ATOM 621 CG1 ILE A 37 17.512 -0.045 -16.982 1.00 4.34 C ATOM 622 CG2 ILE A 37 19.604 -1.088 -16.069 1.00 54.42 C ATOM 623 CD1 ILE A 37 16.838 1.221 -16.502 1.00 13.31 C ATOM 0 H ILE A 37 15.873 -1.235 -14.722 1.00 22.44 H new ATOM 0 HA ILE A 37 17.315 -2.675 -16.753 1.00 15.23 H new ATOM 0 HB ILE A 37 17.972 -0.348 -14.912 1.00 52.22 H new ATOM 0 HG12 ILE A 37 18.301 0.218 -17.687 1.00 4.34 H new ATOM 0 HG13 ILE A 37 16.787 -0.649 -17.526 1.00 4.34 H new ATOM 0 HG21 ILE A 37 20.098 -0.119 -16.135 1.00 54.42 H new ATOM 0 HG22 ILE A 37 20.020 -1.651 -15.234 1.00 54.42 H new ATOM 0 HG23 ILE A 37 19.764 -1.640 -16.995 1.00 54.42 H new ATOM 0 HD11 ILE A 37 16.436 1.766 -17.356 1.00 13.31 H new ATOM 0 HD12 ILE A 37 16.027 0.965 -15.820 1.00 13.31 H new ATOM 0 HD13 ILE A 37 17.565 1.846 -15.983 1.00 13.31 H new ATOM 635 N GLU A 38 18.029 -3.041 -13.555 1.00 25.30 N ATOM 636 CA GLU A 38 18.749 -3.873 -12.597 1.00 41.32 C ATOM 637 C GLU A 38 18.345 -5.337 -12.736 1.00 75.54 C ATOM 638 O GLU A 38 19.184 -6.204 -12.985 1.00 33.35 O ATOM 639 CB GLU A 38 18.482 -3.392 -11.169 1.00 42.13 C ATOM 640 CG GLU A 38 19.367 -2.233 -10.742 1.00 22.22 C ATOM 641 CD GLU A 38 19.037 -1.729 -9.350 1.00 71.42 C ATOM 642 OE1 GLU A 38 17.920 -2.011 -8.867 1.00 61.35 O ATOM 643 OE2 GLU A 38 19.894 -1.054 -8.744 1.00 43.52 O ATOM 0 H GLU A 38 17.391 -2.366 -13.133 1.00 25.30 H new ATOM 0 HA GLU A 38 19.815 -3.787 -12.809 1.00 41.32 H new ATOM 0 HB2 GLU A 38 17.438 -3.091 -11.085 1.00 42.13 H new ATOM 0 HB3 GLU A 38 18.630 -4.224 -10.481 1.00 42.13 H new ATOM 0 HG2 GLU A 38 20.410 -2.547 -10.773 1.00 22.22 H new ATOM 0 HG3 GLU A 38 19.259 -1.416 -11.455 1.00 22.22 H new ATOM 650 N LEU A 39 17.054 -5.606 -12.574 1.00 72.43 N ATOM 651 CA LEU A 39 16.536 -6.966 -12.681 1.00 63.21 C ATOM 652 C LEU A 39 16.948 -7.603 -14.004 1.00 63.33 C ATOM 653 O LEU A 39 17.231 -8.800 -14.067 1.00 55.34 O ATOM 654 CB LEU A 39 15.012 -6.964 -12.556 1.00 13.02 C ATOM 655 CG LEU A 39 14.455 -7.022 -11.133 1.00 1.42 C ATOM 656 CD1 LEU A 39 14.662 -8.404 -10.534 1.00 74.45 C ATOM 657 CD2 LEU A 39 15.108 -5.958 -10.261 1.00 72.53 C ATOM 0 H LEU A 39 16.347 -4.901 -12.368 1.00 72.43 H new ATOM 0 HA LEU A 39 16.960 -7.555 -11.868 1.00 63.21 H new ATOM 0 HB2 LEU A 39 14.629 -6.065 -13.038 1.00 13.02 H new ATOM 0 HB3 LEU A 39 14.621 -7.815 -13.113 1.00 13.02 H new ATOM 0 HG LEU A 39 13.384 -6.823 -11.175 1.00 1.42 H new ATOM 0 HD11 LEU A 39 14.259 -8.426 -9.521 1.00 74.45 H new ATOM 0 HD12 LEU A 39 14.148 -9.146 -11.145 1.00 74.45 H new ATOM 0 HD13 LEU A 39 15.727 -8.632 -10.506 1.00 74.45 H new ATOM 0 HD21 LEU A 39 14.700 -6.014 -9.252 1.00 72.53 H new ATOM 0 HD22 LEU A 39 16.184 -6.126 -10.227 1.00 72.53 H new ATOM 0 HD23 LEU A 39 14.908 -4.972 -10.679 1.00 72.53 H new ATOM 669 N SER A 40 16.982 -6.795 -15.059 1.00 65.10 N ATOM 670 CA SER A 40 17.359 -7.280 -16.382 1.00 33.02 C ATOM 671 C SER A 40 18.876 -7.355 -16.522 1.00 1.14 C ATOM 672 O SER A 40 19.478 -6.602 -17.287 1.00 52.03 O ATOM 673 CB SER A 40 16.780 -6.369 -17.466 1.00 35.11 C ATOM 674 OG SER A 40 17.339 -5.069 -17.392 1.00 34.11 O ATOM 0 H SER A 40 16.753 -5.802 -15.023 1.00 65.10 H new ATOM 0 HA SER A 40 16.951 -8.283 -16.504 1.00 33.02 H new ATOM 0 HB2 SER A 40 16.977 -6.797 -18.449 1.00 35.11 H new ATOM 0 HB3 SER A 40 15.697 -6.310 -17.355 1.00 35.11 H new ATOM 0 HG SER A 40 16.739 -4.483 -16.885 1.00 34.11 H new ATOM 680 N SER A 41 19.488 -8.269 -15.776 1.00 4.13 N ATOM 681 CA SER A 41 20.936 -8.441 -15.813 1.00 10.24 C ATOM 682 C SER A 41 21.330 -9.512 -16.825 1.00 3.10 C ATOM 683 O SER A 41 21.973 -10.503 -16.478 1.00 71.11 O ATOM 684 CB SER A 41 21.462 -8.816 -14.426 1.00 13.34 C ATOM 685 OG SER A 41 22.817 -8.431 -14.273 1.00 11.43 O ATOM 0 H SER A 41 19.004 -8.902 -15.139 1.00 4.13 H new ATOM 0 HA SER A 41 21.382 -7.495 -16.119 1.00 10.24 H new ATOM 0 HB2 SER A 41 20.855 -8.333 -13.661 1.00 13.34 H new ATOM 0 HB3 SER A 41 21.367 -9.891 -14.276 1.00 13.34 H new ATOM 0 HG SER A 41 23.129 -8.680 -13.378 1.00 11.43 H new ATOM 691 N ASP A 42 20.940 -9.305 -18.078 1.00 4.42 N ATOM 692 CA ASP A 42 21.253 -10.251 -19.142 1.00 42.04 C ATOM 693 C ASP A 42 22.129 -9.600 -20.209 1.00 14.35 C ATOM 694 O ASP A 42 23.167 -10.141 -20.590 1.00 23.11 O ATOM 695 CB ASP A 42 19.966 -10.782 -19.776 1.00 65.20 C ATOM 696 CG ASP A 42 19.955 -12.294 -19.883 1.00 64.45 C ATOM 697 OD1 ASP A 42 20.290 -12.815 -20.968 1.00 43.14 O ATOM 698 OD2 ASP A 42 19.613 -12.957 -18.882 1.00 72.44 O ATOM 0 H ASP A 42 20.407 -8.490 -18.381 1.00 4.42 H new ATOM 0 HA ASP A 42 21.804 -11.083 -18.704 1.00 42.04 H new ATOM 0 HB2 ASP A 42 19.111 -10.456 -19.183 1.00 65.20 H new ATOM 0 HB3 ASP A 42 19.848 -10.349 -20.770 1.00 65.20 H new ATOM 703 N LEU A 43 21.702 -8.436 -20.687 1.00 4.03 N ATOM 704 CA LEU A 43 22.447 -7.711 -21.710 1.00 51.53 C ATOM 705 C LEU A 43 22.909 -6.354 -21.188 1.00 44.15 C ATOM 706 O LEU A 43 23.002 -6.141 -19.980 1.00 22.13 O ATOM 707 CB LEU A 43 21.584 -7.522 -22.959 1.00 71.22 C ATOM 708 CG LEU A 43 20.458 -6.494 -22.848 1.00 34.01 C ATOM 709 CD1 LEU A 43 20.915 -5.142 -23.372 1.00 43.13 C ATOM 710 CD2 LEU A 43 19.224 -6.971 -23.601 1.00 42.42 C ATOM 0 H LEU A 43 20.845 -7.975 -20.383 1.00 4.03 H new ATOM 0 HA LEU A 43 23.327 -8.299 -21.969 1.00 51.53 H new ATOM 0 HB2 LEU A 43 22.234 -7.232 -23.785 1.00 71.22 H new ATOM 0 HB3 LEU A 43 21.145 -8.485 -23.222 1.00 71.22 H new ATOM 0 HG LEU A 43 20.197 -6.383 -21.796 1.00 34.01 H new ATOM 0 HD11 LEU A 43 20.100 -4.424 -23.285 1.00 43.13 H new ATOM 0 HD12 LEU A 43 21.768 -4.795 -22.789 1.00 43.13 H new ATOM 0 HD13 LEU A 43 21.205 -5.236 -24.418 1.00 43.13 H new ATOM 0 HD21 LEU A 43 18.433 -6.227 -23.511 1.00 42.42 H new ATOM 0 HD22 LEU A 43 19.472 -7.112 -24.653 1.00 42.42 H new ATOM 0 HD23 LEU A 43 18.883 -7.916 -23.179 1.00 42.42 H new TER 722 LEU A 43