USER MOD reduce.3.24.130724 H: found=0, std=0, add=365, rem=0, adj=10 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 3 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0569) USER MOD Single : A 5 HIS :FLIP no HD1:sc= -0.149 F(o=-0.66,f=-0.15) USER MOD Single : A 9 GLN : amide:sc= -0.0305 X(o=-0.031,f=-0.031) USER MOD Single : A 10 LYS NZ :NH3+ -125:sc= -0.073 (180deg=-2.88!) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.0678 USER MOD Single : A 18 TYR OH : rot -100:sc= -1.88 USER MOD Single : A 20 HIS : no HD1:sc= -0.455 X(o=-0.46,f=0) USER MOD Single : A 21 TYR OH : rot 90:sc= -0.814 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 HIS : no HD1:sc= -0.316 K(o=-0.32,f=-1.2) USER MOD Single : A 32 THR OG1 : rot -160:sc=-0.000497 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 180:sc= 0 USER MOD Single : A 41 SER OG : rot 34:sc= 0.108 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 0.722 -0.126 -2.922 1.00 3.53 N ATOM 2 CA MET A 1 1.525 1.043 -2.581 1.00 11.32 C ATOM 3 C MET A 1 2.985 0.832 -2.968 1.00 21.33 C ATOM 4 O MET A 1 3.510 1.518 -3.843 1.00 64.13 O ATOM 5 CB MET A 1 1.420 1.342 -1.084 1.00 31.30 C ATOM 6 CG MET A 1 0.319 2.331 -0.737 1.00 72.33 C ATOM 7 SD MET A 1 -1.095 1.545 0.058 1.00 35.45 S ATOM 8 CE MET A 1 -1.943 2.973 0.729 1.00 33.44 C ATOM 0 H1 MET A 1 -0.268 0.041 -2.649 1.00 3.53 H new ATOM 0 H2 MET A 1 0.775 -0.297 -3.947 1.00 3.53 H new ATOM 0 H3 MET A 1 1.086 -0.957 -2.414 1.00 3.53 H new ATOM 0 HA MET A 1 1.138 1.894 -3.142 1.00 11.32 H new ATOM 0 HB2 MET A 1 1.242 0.410 -0.547 1.00 31.30 H new ATOM 0 HB3 MET A 1 2.374 1.735 -0.733 1.00 31.30 H new ATOM 0 HG2 MET A 1 0.721 3.100 -0.077 1.00 72.33 H new ATOM 0 HG3 MET A 1 -0.013 2.833 -1.646 1.00 72.33 H new ATOM 0 HE1 MET A 1 -2.842 2.649 1.253 1.00 33.44 H new ATOM 0 HE2 MET A 1 -1.285 3.493 1.425 1.00 33.44 H new ATOM 0 HE3 MET A 1 -2.218 3.647 -0.082 1.00 33.44 H new ATOM 18 N ASN A 2 3.635 -0.122 -2.309 1.00 20.31 N ATOM 19 CA ASN A 2 5.035 -0.423 -2.584 1.00 23.11 C ATOM 20 C ASN A 2 5.164 -1.379 -3.766 1.00 43.33 C ATOM 21 O ASN A 2 4.177 -1.707 -4.425 1.00 10.33 O ATOM 22 CB ASN A 2 5.700 -1.031 -1.347 1.00 63.24 C ATOM 23 CG ASN A 2 5.532 -0.164 -0.115 1.00 10.11 C ATOM 24 OD1 ASN A 2 4.693 -0.440 0.743 1.00 70.45 O ATOM 25 ND2 ASN A 2 6.331 0.892 -0.021 1.00 43.54 N ATOM 0 H ASN A 2 3.215 -0.700 -1.581 1.00 20.31 H new ATOM 0 HA ASN A 2 5.538 0.510 -2.838 1.00 23.11 H new ATOM 0 HB2 ASN A 2 5.274 -2.016 -1.156 1.00 63.24 H new ATOM 0 HB3 ASN A 2 6.762 -1.176 -1.543 1.00 63.24 H new ATOM 0 HD21 ASN A 2 6.264 1.512 0.786 1.00 43.54 H new ATOM 0 HD22 ASN A 2 7.012 1.083 -0.756 1.00 43.54 H new ATOM 32 N LYS A 3 6.388 -1.823 -4.030 1.00 45.10 N ATOM 33 CA LYS A 3 6.649 -2.742 -5.131 1.00 75.53 C ATOM 34 C LYS A 3 7.340 -4.007 -4.632 1.00 71.33 C ATOM 35 O LYS A 3 8.160 -4.596 -5.336 1.00 53.43 O ATOM 36 CB LYS A 3 7.512 -2.063 -6.197 1.00 33.30 C ATOM 37 CG LYS A 3 8.723 -1.343 -5.630 1.00 52.13 C ATOM 38 CD LYS A 3 10.015 -1.865 -6.235 1.00 5.12 C ATOM 39 CE LYS A 3 11.056 -0.763 -6.362 1.00 2.00 C ATOM 40 NZ LYS A 3 11.363 -0.136 -5.047 1.00 2.52 N ATOM 0 H LYS A 3 7.216 -1.561 -3.495 1.00 45.10 H new ATOM 0 HA LYS A 3 5.692 -3.022 -5.572 1.00 75.53 H new ATOM 0 HB2 LYS A 3 7.848 -2.813 -6.913 1.00 33.30 H new ATOM 0 HB3 LYS A 3 6.900 -1.349 -6.748 1.00 33.30 H new ATOM 0 HG2 LYS A 3 8.635 -0.274 -5.823 1.00 52.13 H new ATOM 0 HG3 LYS A 3 8.749 -1.470 -4.548 1.00 52.13 H new ATOM 0 HD2 LYS A 3 10.409 -2.670 -5.615 1.00 5.12 H new ATOM 0 HD3 LYS A 3 9.812 -2.290 -7.218 1.00 5.12 H new ATOM 0 HE2 LYS A 3 11.970 -1.174 -6.790 1.00 2.00 H new ATOM 0 HE3 LYS A 3 10.695 -0.001 -7.053 1.00 2.00 H new ATOM 0 HZ1 LYS A 3 12.158 0.525 -5.155 1.00 2.52 H new ATOM 0 HZ2 LYS A 3 10.527 0.380 -4.705 1.00 2.52 H new ATOM 0 HZ3 LYS A 3 11.618 -0.875 -4.361 1.00 2.52 H new ATOM 54 N GLU A 4 7.002 -4.420 -3.415 1.00 0.15 N ATOM 55 CA GLU A 4 7.591 -5.616 -2.823 1.00 51.41 C ATOM 56 C GLU A 4 6.872 -6.872 -3.307 1.00 23.04 C ATOM 57 O GLU A 4 7.506 -7.877 -3.632 1.00 53.32 O ATOM 58 CB GLU A 4 7.533 -5.538 -1.296 1.00 43.41 C ATOM 59 CG GLU A 4 8.070 -4.233 -0.733 1.00 3.34 C ATOM 60 CD GLU A 4 7.983 -4.171 0.780 1.00 44.20 C ATOM 61 OE1 GLU A 4 7.803 -3.058 1.318 1.00 30.21 O ATOM 62 OE2 GLU A 4 8.096 -5.234 1.425 1.00 12.33 O ATOM 0 H GLU A 4 6.324 -3.945 -2.820 1.00 0.15 H new ATOM 0 HA GLU A 4 8.633 -5.671 -3.137 1.00 51.41 H new ATOM 0 HB2 GLU A 4 6.500 -5.666 -0.973 1.00 43.41 H new ATOM 0 HB3 GLU A 4 8.103 -6.367 -0.876 1.00 43.41 H new ATOM 0 HG2 GLU A 4 9.109 -4.110 -1.039 1.00 3.34 H new ATOM 0 HG3 GLU A 4 7.511 -3.400 -1.160 1.00 3.34 H new ATOM 69 N HIS A 5 5.545 -6.808 -3.350 1.00 42.01 N ATOM 70 CA HIS A 5 4.739 -7.940 -3.794 1.00 3.13 C ATOM 71 C HIS A 5 4.643 -7.975 -5.316 1.00 14.31 C ATOM 72 O HIS A 5 4.631 -9.046 -5.922 1.00 64.42 O ATOM 73 CB HIS A 5 3.339 -7.866 -3.184 1.00 23.54 C ATOM 74 CG HIS A 5 2.542 -6.690 -3.655 1.00 13.54 C ATOM 75 ND1 HIS A 5 2.636 -5.375 -3.345 1.00 34.44 N flip ATOM 76 CD2 HIS A 5 1.502 -6.796 -4.554 1.00 33.33 C flip ATOM 77 CE1 HIS A 5 1.662 -4.719 -4.056 1.00 5.43 C flip ATOM 78 NE2 HIS A 5 0.991 -5.599 -4.778 1.00 15.43 N flip ATOM 0 H HIS A 5 5.005 -5.985 -3.083 1.00 42.01 H new ATOM 0 HA HIS A 5 5.226 -8.855 -3.458 1.00 3.13 H new ATOM 0 HB2 HIS A 5 2.798 -8.781 -3.425 1.00 23.54 H new ATOM 0 HB3 HIS A 5 3.426 -7.824 -2.098 1.00 23.54 H new ATOM 0 HD2 HIS A 5 1.159 -7.715 -5.005 1.00 33.33 H new ATOM 0 HE1 HIS A 5 1.475 -3.656 -4.030 1.00 5.43 H new ATOM 0 HE2 HIS A 5 0.212 -5.390 -5.402 1.00 15.43 H new ATOM 86 N ILE A 6 4.572 -6.797 -5.926 1.00 43.35 N ATOM 87 CA ILE A 6 4.477 -6.693 -7.377 1.00 72.33 C ATOM 88 C ILE A 6 5.604 -7.461 -8.059 1.00 23.45 C ATOM 89 O ILE A 6 5.423 -8.023 -9.140 1.00 2.41 O ATOM 90 CB ILE A 6 4.518 -5.225 -7.841 1.00 34.21 C ATOM 91 CG1 ILE A 6 4.059 -5.114 -9.296 1.00 61.34 C ATOM 92 CG2 ILE A 6 5.919 -4.657 -7.677 1.00 2.34 C ATOM 93 CD1 ILE A 6 4.173 -3.716 -9.861 1.00 1.40 C ATOM 0 H ILE A 6 4.578 -5.901 -5.438 1.00 43.35 H new ATOM 0 HA ILE A 6 3.519 -7.129 -7.661 1.00 72.33 H new ATOM 0 HB ILE A 6 3.836 -4.644 -7.220 1.00 34.21 H new ATOM 0 HG12 ILE A 6 4.652 -5.794 -9.908 1.00 61.34 H new ATOM 0 HG13 ILE A 6 3.022 -5.442 -9.367 1.00 61.34 H new ATOM 0 HG21 ILE A 6 5.932 -3.619 -8.009 1.00 2.34 H new ATOM 0 HG22 ILE A 6 6.211 -4.706 -6.628 1.00 2.34 H new ATOM 0 HG23 ILE A 6 6.620 -5.238 -8.276 1.00 2.34 H new ATOM 0 HD11 ILE A 6 3.830 -3.713 -10.896 1.00 1.40 H new ATOM 0 HD12 ILE A 6 3.558 -3.035 -9.273 1.00 1.40 H new ATOM 0 HD13 ILE A 6 5.213 -3.392 -9.822 1.00 1.40 H new ATOM 105 N LEU A 7 6.768 -7.484 -7.418 1.00 61.14 N ATOM 106 CA LEU A 7 7.926 -8.186 -7.961 1.00 44.53 C ATOM 107 C LEU A 7 7.597 -9.649 -8.236 1.00 30.30 C ATOM 108 O LEU A 7 8.082 -10.234 -9.204 1.00 42.21 O ATOM 109 CB LEU A 7 9.106 -8.090 -6.992 1.00 12.50 C ATOM 110 CG LEU A 7 10.374 -7.434 -7.540 1.00 53.14 C ATOM 111 CD1 LEU A 7 10.111 -5.979 -7.897 1.00 11.13 C ATOM 112 CD2 LEU A 7 11.509 -7.541 -6.532 1.00 74.55 C ATOM 0 H LEU A 7 6.935 -7.025 -6.522 1.00 61.14 H new ATOM 0 HA LEU A 7 8.198 -7.711 -8.904 1.00 44.53 H new ATOM 0 HB2 LEU A 7 8.784 -7.532 -6.113 1.00 12.50 H new ATOM 0 HB3 LEU A 7 9.358 -9.096 -6.657 1.00 12.50 H new ATOM 0 HG LEU A 7 10.670 -7.962 -8.447 1.00 53.14 H new ATOM 0 HD11 LEU A 7 11.025 -5.529 -8.285 1.00 11.13 H new ATOM 0 HD12 LEU A 7 9.330 -5.926 -8.655 1.00 11.13 H new ATOM 0 HD13 LEU A 7 9.790 -5.438 -7.007 1.00 11.13 H new ATOM 0 HD21 LEU A 7 12.403 -7.069 -6.939 1.00 74.55 H new ATOM 0 HD22 LEU A 7 11.223 -7.040 -5.607 1.00 74.55 H new ATOM 0 HD23 LEU A 7 11.715 -8.591 -6.326 1.00 74.55 H new ATOM 124 N ALA A 8 6.767 -10.235 -7.378 1.00 45.24 N ATOM 125 CA ALA A 8 6.370 -11.629 -7.531 1.00 53.31 C ATOM 126 C ALA A 8 5.660 -11.855 -8.862 1.00 1.52 C ATOM 127 O ALA A 8 5.798 -12.912 -9.477 1.00 11.52 O ATOM 128 CB ALA A 8 5.475 -12.052 -6.375 1.00 42.13 C ATOM 0 H ALA A 8 6.357 -9.766 -6.570 1.00 45.24 H new ATOM 0 HA ALA A 8 7.272 -12.241 -7.522 1.00 53.31 H new ATOM 0 HB1 ALA A 8 5.186 -13.095 -6.502 1.00 42.13 H new ATOM 0 HB2 ALA A 8 6.015 -11.937 -5.435 1.00 42.13 H new ATOM 0 HB3 ALA A 8 4.582 -11.427 -6.359 1.00 42.13 H new ATOM 134 N GLN A 9 4.901 -10.855 -9.299 1.00 71.24 N ATOM 135 CA GLN A 9 4.169 -10.947 -10.557 1.00 52.21 C ATOM 136 C GLN A 9 5.127 -11.083 -11.736 1.00 33.31 C ATOM 137 O GLN A 9 4.899 -11.881 -12.646 1.00 10.02 O ATOM 138 CB GLN A 9 3.281 -9.715 -10.746 1.00 23.22 C ATOM 139 CG GLN A 9 2.459 -9.364 -9.517 1.00 11.25 C ATOM 140 CD GLN A 9 1.666 -10.543 -8.988 1.00 41.02 C ATOM 141 OE1 GLN A 9 0.928 -11.192 -9.730 1.00 15.32 O ATOM 142 NE2 GLN A 9 1.815 -10.827 -7.700 1.00 22.43 N ATOM 0 H GLN A 9 4.777 -9.973 -8.802 1.00 71.24 H new ATOM 0 HA GLN A 9 3.541 -11.837 -10.518 1.00 52.21 H new ATOM 0 HB2 GLN A 9 3.907 -8.863 -11.010 1.00 23.22 H new ATOM 0 HB3 GLN A 9 2.608 -9.888 -11.586 1.00 23.22 H new ATOM 0 HG2 GLN A 9 3.122 -8.997 -8.734 1.00 11.25 H new ATOM 0 HG3 GLN A 9 1.775 -8.552 -9.762 1.00 11.25 H new ATOM 0 HE21 GLN A 9 2.437 -10.262 -7.122 1.00 22.43 H new ATOM 0 HE22 GLN A 9 1.307 -11.610 -7.288 1.00 22.43 H new ATOM 151 N LYS A 10 6.199 -10.300 -11.714 1.00 44.40 N ATOM 152 CA LYS A 10 7.194 -10.333 -12.780 1.00 54.30 C ATOM 153 C LYS A 10 8.229 -11.423 -12.525 1.00 21.33 C ATOM 154 O LYS A 10 9.017 -11.761 -13.407 1.00 22.50 O ATOM 155 CB LYS A 10 7.888 -8.974 -12.901 1.00 35.13 C ATOM 156 CG LYS A 10 8.699 -8.595 -11.674 1.00 42.43 C ATOM 157 CD LYS A 10 9.930 -7.786 -12.048 1.00 41.05 C ATOM 158 CE LYS A 10 10.230 -6.715 -11.011 1.00 51.10 C ATOM 159 NZ LYS A 10 10.898 -5.529 -11.615 1.00 51.03 N ATOM 0 H LYS A 10 6.402 -9.634 -10.969 1.00 44.40 H new ATOM 0 HA LYS A 10 6.680 -10.556 -13.715 1.00 54.30 H new ATOM 0 HB2 LYS A 10 8.545 -8.987 -13.771 1.00 35.13 H new ATOM 0 HB3 LYS A 10 7.136 -8.206 -13.081 1.00 35.13 H new ATOM 0 HG2 LYS A 10 8.077 -8.018 -10.990 1.00 42.43 H new ATOM 0 HG3 LYS A 10 9.003 -9.498 -11.144 1.00 42.43 H new ATOM 0 HD2 LYS A 10 10.788 -8.451 -12.144 1.00 41.05 H new ATOM 0 HD3 LYS A 10 9.778 -7.319 -13.021 1.00 41.05 H new ATOM 0 HE2 LYS A 10 9.302 -6.404 -10.531 1.00 51.10 H new ATOM 0 HE3 LYS A 10 10.867 -7.133 -10.231 1.00 51.10 H new ATOM 0 HZ1 LYS A 10 11.789 -5.340 -11.114 1.00 51.03 H new ATOM 0 HZ2 LYS A 10 11.098 -5.717 -12.618 1.00 51.03 H new ATOM 0 HZ3 LYS A 10 10.274 -4.701 -11.536 1.00 51.03 H new ATOM 173 N GLU A 11 8.220 -11.970 -11.313 1.00 34.11 N ATOM 174 CA GLU A 11 9.158 -13.023 -10.943 1.00 43.04 C ATOM 175 C GLU A 11 8.544 -14.402 -11.165 1.00 34.15 C ATOM 176 O GLU A 11 9.140 -15.422 -10.819 1.00 75.41 O ATOM 177 CB GLU A 11 9.581 -12.870 -9.481 1.00 3.40 C ATOM 178 CG GLU A 11 10.716 -11.880 -9.276 1.00 61.12 C ATOM 179 CD GLU A 11 12.062 -12.560 -9.122 1.00 25.44 C ATOM 180 OE1 GLU A 11 12.923 -12.015 -8.399 1.00 15.24 O ATOM 181 OE2 GLU A 11 12.256 -13.637 -9.723 1.00 63.22 O ATOM 0 H GLU A 11 7.574 -11.701 -10.571 1.00 34.11 H new ATOM 0 HA GLU A 11 10.038 -12.930 -11.580 1.00 43.04 H new ATOM 0 HB2 GLU A 11 8.720 -12.550 -8.894 1.00 3.40 H new ATOM 0 HB3 GLU A 11 9.885 -13.843 -9.096 1.00 3.40 H new ATOM 0 HG2 GLU A 11 10.754 -11.196 -10.124 1.00 61.12 H new ATOM 0 HG3 GLU A 11 10.513 -11.279 -8.390 1.00 61.12 H new ATOM 188 N VAL A 12 7.347 -14.424 -11.742 1.00 73.34 N ATOM 189 CA VAL A 12 6.650 -15.677 -12.011 1.00 3.15 C ATOM 190 C VAL A 12 6.198 -15.754 -13.464 1.00 55.42 C ATOM 191 O VAL A 12 5.241 -16.458 -13.792 1.00 4.30 O ATOM 192 CB VAL A 12 5.425 -15.845 -11.093 1.00 33.20 C ATOM 193 CG1 VAL A 12 5.842 -15.805 -9.631 1.00 4.10 C ATOM 194 CG2 VAL A 12 4.387 -14.773 -11.389 1.00 73.32 C ATOM 0 H VAL A 12 6.839 -13.588 -12.032 1.00 73.34 H new ATOM 0 HA VAL A 12 7.357 -16.482 -11.812 1.00 3.15 H new ATOM 0 HB VAL A 12 4.976 -16.818 -11.291 1.00 33.20 H new ATOM 0 HG11 VAL A 12 4.963 -15.925 -8.998 1.00 4.10 H new ATOM 0 HG12 VAL A 12 6.546 -16.613 -9.431 1.00 4.10 H new ATOM 0 HG13 VAL A 12 6.317 -14.848 -9.414 1.00 4.10 H new ATOM 0 HG21 VAL A 12 3.528 -14.907 -10.731 1.00 73.32 H new ATOM 0 HG22 VAL A 12 4.823 -13.788 -11.221 1.00 73.32 H new ATOM 0 HG23 VAL A 12 4.065 -14.855 -12.427 1.00 73.32 H new ATOM 204 N LEU A 13 6.890 -15.026 -14.333 1.00 3.51 N ATOM 205 CA LEU A 13 6.560 -15.011 -15.754 1.00 3.01 C ATOM 206 C LEU A 13 7.824 -15.060 -16.607 1.00 31.41 C ATOM 207 O LEU A 13 8.936 -14.914 -16.099 1.00 30.15 O ATOM 208 CB LEU A 13 5.749 -13.760 -16.096 1.00 73.43 C ATOM 209 CG LEU A 13 6.147 -12.480 -15.362 1.00 11.23 C ATOM 210 CD1 LEU A 13 7.496 -11.980 -15.854 1.00 3.24 C ATOM 211 CD2 LEU A 13 5.081 -11.408 -15.542 1.00 22.55 C ATOM 0 H LEU A 13 7.684 -14.438 -14.079 1.00 3.51 H new ATOM 0 HA LEU A 13 5.962 -15.896 -15.972 1.00 3.01 H new ATOM 0 HB2 LEU A 13 5.831 -13.580 -17.168 1.00 73.43 H new ATOM 0 HB3 LEU A 13 4.699 -13.964 -15.886 1.00 73.43 H new ATOM 0 HG LEU A 13 6.232 -12.705 -14.299 1.00 11.23 H new ATOM 0 HD11 LEU A 13 7.763 -11.068 -15.320 1.00 3.24 H new ATOM 0 HD12 LEU A 13 8.254 -12.742 -15.673 1.00 3.24 H new ATOM 0 HD13 LEU A 13 7.439 -11.772 -16.922 1.00 3.24 H new ATOM 0 HD21 LEU A 13 5.381 -10.504 -15.013 1.00 22.55 H new ATOM 0 HD22 LEU A 13 4.964 -11.186 -16.603 1.00 22.55 H new ATOM 0 HD23 LEU A 13 4.133 -11.766 -15.140 1.00 22.55 H new ATOM 223 N THR A 14 7.646 -15.266 -17.908 1.00 54.23 N ATOM 224 CA THR A 14 8.770 -15.333 -18.832 1.00 65.35 C ATOM 225 C THR A 14 9.632 -14.079 -18.743 1.00 54.42 C ATOM 226 O THR A 14 9.204 -13.037 -18.245 1.00 74.05 O ATOM 227 CB THR A 14 8.293 -15.512 -20.286 1.00 63.41 C ATOM 228 OG1 THR A 14 6.958 -15.014 -20.428 1.00 64.04 O ATOM 229 CG2 THR A 14 8.339 -16.977 -20.694 1.00 64.12 C ATOM 0 H THR A 14 6.733 -15.389 -18.345 1.00 54.23 H new ATOM 0 HA THR A 14 9.364 -16.200 -18.543 1.00 65.35 H new ATOM 0 HB THR A 14 8.962 -14.949 -20.937 1.00 63.41 H new ATOM 0 HG1 THR A 14 6.663 -15.130 -21.355 1.00 64.04 H new ATOM 0 HG21 THR A 14 7.998 -17.079 -21.724 1.00 64.12 H new ATOM 0 HG22 THR A 14 9.362 -17.345 -20.612 1.00 64.12 H new ATOM 0 HG23 THR A 14 7.691 -17.558 -20.038 1.00 64.12 H new ATOM 237 N PRO A 15 10.875 -14.177 -19.237 1.00 11.12 N ATOM 238 CA PRO A 15 11.822 -13.058 -19.225 1.00 51.01 C ATOM 239 C PRO A 15 11.421 -11.949 -20.191 1.00 54.25 C ATOM 240 O PRO A 15 11.849 -10.803 -20.048 1.00 70.23 O ATOM 241 CB PRO A 15 13.138 -13.703 -19.668 1.00 11.53 C ATOM 242 CG PRO A 15 12.728 -14.891 -20.466 1.00 73.25 C ATOM 243 CD PRO A 15 11.452 -15.388 -19.845 1.00 13.32 C ATOM 0 HA PRO A 15 11.874 -12.578 -18.248 1.00 51.01 H new ATOM 0 HB2 PRO A 15 13.736 -13.013 -20.264 1.00 11.53 H new ATOM 0 HB3 PRO A 15 13.745 -13.993 -18.810 1.00 11.53 H new ATOM 0 HG2 PRO A 15 12.575 -14.624 -21.512 1.00 73.25 H new ATOM 0 HG3 PRO A 15 13.499 -15.661 -20.443 1.00 73.25 H new ATOM 0 HD2 PRO A 15 10.784 -15.821 -20.590 1.00 13.32 H new ATOM 0 HD3 PRO A 15 11.642 -16.161 -19.100 1.00 13.32 H new ATOM 251 N ILE A 16 10.596 -12.296 -21.174 1.00 65.11 N ATOM 252 CA ILE A 16 10.137 -11.329 -22.163 1.00 13.43 C ATOM 253 C ILE A 16 8.988 -10.487 -21.616 1.00 22.51 C ATOM 254 O ILE A 16 8.850 -9.313 -21.956 1.00 73.24 O ATOM 255 CB ILE A 16 9.678 -12.023 -23.459 1.00 1.32 C ATOM 256 CG1 ILE A 16 10.883 -12.342 -24.346 1.00 21.42 C ATOM 257 CG2 ILE A 16 8.682 -11.147 -24.204 1.00 60.25 C ATOM 258 CD1 ILE A 16 10.827 -13.720 -24.967 1.00 62.43 C ATOM 0 H ILE A 16 10.232 -13.240 -21.306 1.00 65.11 H new ATOM 0 HA ILE A 16 10.984 -10.682 -22.388 1.00 13.43 H new ATOM 0 HB ILE A 16 9.185 -12.959 -23.198 1.00 1.32 H new ATOM 0 HG12 ILE A 16 10.948 -11.597 -25.139 1.00 21.42 H new ATOM 0 HG13 ILE A 16 11.794 -12.256 -23.753 1.00 21.42 H new ATOM 0 HG21 ILE A 16 8.367 -11.651 -25.118 1.00 60.25 H new ATOM 0 HG22 ILE A 16 7.813 -10.965 -23.572 1.00 60.25 H new ATOM 0 HG23 ILE A 16 9.152 -10.197 -24.457 1.00 60.25 H new ATOM 0 HD11 ILE A 16 11.713 -13.878 -25.583 1.00 62.43 H new ATOM 0 HD12 ILE A 16 10.793 -14.473 -24.180 1.00 62.43 H new ATOM 0 HD13 ILE A 16 9.935 -13.804 -25.587 1.00 62.43 H new ATOM 270 N GLU A 17 8.168 -11.097 -20.765 1.00 44.21 N ATOM 271 CA GLU A 17 7.032 -10.403 -20.170 1.00 43.33 C ATOM 272 C GLU A 17 7.480 -9.528 -19.002 1.00 74.34 C ATOM 273 O GLU A 17 6.943 -8.442 -18.785 1.00 41.43 O ATOM 274 CB GLU A 17 5.983 -11.410 -19.695 1.00 51.20 C ATOM 275 CG GLU A 17 5.122 -11.967 -20.816 1.00 52.53 C ATOM 276 CD GLU A 17 3.968 -12.806 -20.304 1.00 14.22 C ATOM 277 OE1 GLU A 17 2.823 -12.306 -20.309 1.00 2.42 O ATOM 278 OE2 GLU A 17 4.208 -13.962 -19.898 1.00 2.23 O ATOM 0 H GLU A 17 8.269 -12.069 -20.473 1.00 44.21 H new ATOM 0 HA GLU A 17 6.590 -9.762 -20.933 1.00 43.33 H new ATOM 0 HB2 GLU A 17 6.486 -12.235 -19.190 1.00 51.20 H new ATOM 0 HB3 GLU A 17 5.339 -10.931 -18.958 1.00 51.20 H new ATOM 0 HG2 GLU A 17 4.730 -11.143 -21.412 1.00 52.53 H new ATOM 0 HG3 GLU A 17 5.741 -12.573 -21.478 1.00 52.53 H new ATOM 285 N TYR A 18 8.465 -10.011 -18.253 1.00 51.25 N ATOM 286 CA TYR A 18 8.983 -9.276 -17.106 1.00 11.32 C ATOM 287 C TYR A 18 9.593 -7.947 -17.540 1.00 51.54 C ATOM 288 O TYR A 18 9.567 -6.967 -16.796 1.00 23.10 O ATOM 289 CB TYR A 18 10.029 -10.112 -16.368 1.00 20.55 C ATOM 290 CG TYR A 18 11.365 -9.419 -16.220 1.00 33.40 C ATOM 291 CD1 TYR A 18 11.566 -8.458 -15.237 1.00 33.22 C ATOM 292 CD2 TYR A 18 12.425 -9.725 -17.064 1.00 2.40 C ATOM 293 CE1 TYR A 18 12.784 -7.822 -15.099 1.00 0.35 C ATOM 294 CE2 TYR A 18 13.647 -9.094 -16.932 1.00 63.41 C ATOM 295 CZ TYR A 18 13.822 -8.144 -15.948 1.00 52.42 C ATOM 296 OH TYR A 18 15.037 -7.512 -15.815 1.00 23.55 O ATOM 0 H TYR A 18 8.921 -10.908 -18.420 1.00 51.25 H new ATOM 0 HA TYR A 18 8.150 -9.071 -16.433 1.00 11.32 H new ATOM 0 HB2 TYR A 18 9.648 -10.363 -15.378 1.00 20.55 H new ATOM 0 HB3 TYR A 18 10.174 -11.051 -16.902 1.00 20.55 H new ATOM 0 HD1 TYR A 18 10.756 -8.204 -14.569 1.00 33.22 H new ATOM 0 HD2 TYR A 18 12.292 -10.468 -17.836 1.00 2.40 H new ATOM 0 HE1 TYR A 18 12.923 -7.076 -14.330 1.00 0.35 H new ATOM 0 HE2 TYR A 18 14.461 -9.344 -17.596 1.00 63.41 H new ATOM 0 HH TYR A 18 15.111 -6.801 -16.486 1.00 23.55 H new ATOM 306 N GLU A 19 10.140 -7.922 -18.752 1.00 3.14 N ATOM 307 CA GLU A 19 10.757 -6.714 -19.286 1.00 1.50 C ATOM 308 C GLU A 19 9.720 -5.610 -19.473 1.00 74.33 C ATOM 309 O GLU A 19 9.804 -4.551 -18.851 1.00 42.12 O ATOM 310 CB GLU A 19 11.446 -7.013 -20.619 1.00 50.41 C ATOM 311 CG GLU A 19 12.908 -7.402 -20.475 1.00 53.52 C ATOM 312 CD GLU A 19 13.583 -7.639 -21.812 1.00 53.01 C ATOM 313 OE1 GLU A 19 14.080 -8.763 -22.034 1.00 34.23 O ATOM 314 OE2 GLU A 19 13.614 -6.701 -22.636 1.00 63.52 O ATOM 0 H GLU A 19 10.168 -8.724 -19.382 1.00 3.14 H new ATOM 0 HA GLU A 19 11.503 -6.370 -18.569 1.00 1.50 H new ATOM 0 HB2 GLU A 19 10.912 -7.820 -21.121 1.00 50.41 H new ATOM 0 HB3 GLU A 19 11.374 -6.135 -21.261 1.00 50.41 H new ATOM 0 HG2 GLU A 19 13.438 -6.615 -19.939 1.00 53.52 H new ATOM 0 HG3 GLU A 19 12.982 -8.305 -19.870 1.00 53.52 H new ATOM 321 N HIS A 20 8.741 -5.867 -20.336 1.00 10.54 N ATOM 322 CA HIS A 20 7.686 -4.896 -20.606 1.00 3.23 C ATOM 323 C HIS A 20 6.745 -4.770 -19.412 1.00 33.42 C ATOM 324 O HIS A 20 5.959 -3.826 -19.325 1.00 30.42 O ATOM 325 CB HIS A 20 6.898 -5.301 -21.852 1.00 0.15 C ATOM 326 CG HIS A 20 5.567 -5.915 -21.545 1.00 30.24 C ATOM 327 ND1 HIS A 20 4.370 -5.264 -21.758 1.00 44.02 N ATOM 328 CD2 HIS A 20 5.248 -7.129 -21.039 1.00 32.50 C ATOM 329 CE1 HIS A 20 3.373 -6.050 -21.396 1.00 31.55 C ATOM 330 NE2 HIS A 20 3.878 -7.189 -20.956 1.00 4.21 N ATOM 0 H HIS A 20 8.657 -6.738 -20.859 1.00 10.54 H new ATOM 0 HA HIS A 20 8.154 -3.927 -20.781 1.00 3.23 H new ATOM 0 HB2 HIS A 20 6.748 -4.422 -22.478 1.00 0.15 H new ATOM 0 HB3 HIS A 20 7.490 -6.008 -22.432 1.00 0.15 H new ATOM 0 HD2 HIS A 20 5.942 -7.906 -20.754 1.00 32.50 H new ATOM 0 HE1 HIS A 20 2.323 -5.804 -21.450 1.00 31.55 H new ATOM 0 HE2 HIS A 20 3.339 -7.983 -20.611 1.00 4.21 H new ATOM 338 N TYR A 21 6.829 -5.728 -18.495 1.00 52.02 N ATOM 339 CA TYR A 21 5.982 -5.726 -17.308 1.00 60.42 C ATOM 340 C TYR A 21 6.111 -4.409 -16.549 1.00 21.52 C ATOM 341 O TYR A 21 5.179 -3.976 -15.872 1.00 11.25 O ATOM 342 CB TYR A 21 6.350 -6.895 -16.392 1.00 1.41 C ATOM 343 CG TYR A 21 6.437 -6.514 -14.931 1.00 71.21 C ATOM 344 CD1 TYR A 21 5.334 -6.637 -14.094 1.00 64.44 C ATOM 345 CD2 TYR A 21 7.621 -6.031 -14.388 1.00 13.13 C ATOM 346 CE1 TYR A 21 5.409 -6.291 -12.759 1.00 54.42 C ATOM 347 CE2 TYR A 21 7.705 -5.683 -13.054 1.00 34.15 C ATOM 348 CZ TYR A 21 6.596 -5.814 -12.243 1.00 71.44 C ATOM 349 OH TYR A 21 6.675 -5.468 -10.914 1.00 40.41 O ATOM 0 H TYR A 21 7.475 -6.515 -18.551 1.00 52.02 H new ATOM 0 HA TYR A 21 4.947 -5.838 -17.630 1.00 60.42 H new ATOM 0 HB2 TYR A 21 5.609 -7.685 -16.509 1.00 1.41 H new ATOM 0 HB3 TYR A 21 7.308 -7.307 -16.709 1.00 1.41 H new ATOM 0 HD1 TYR A 21 4.403 -7.009 -14.494 1.00 64.44 H new ATOM 0 HD2 TYR A 21 8.491 -5.926 -15.020 1.00 13.13 H new ATOM 0 HE1 TYR A 21 4.543 -6.393 -12.122 1.00 54.42 H new ATOM 0 HE2 TYR A 21 8.634 -5.310 -12.648 1.00 34.15 H new ATOM 0 HH TYR A 21 6.948 -6.249 -10.388 1.00 40.41 H new ATOM 359 N VAL A 22 7.274 -3.777 -16.667 1.00 62.03 N ATOM 360 CA VAL A 22 7.527 -2.509 -15.994 1.00 52.54 C ATOM 361 C VAL A 22 6.938 -1.343 -16.780 1.00 52.45 C ATOM 362 O VAL A 22 6.722 -0.259 -16.238 1.00 1.25 O ATOM 363 CB VAL A 22 9.035 -2.269 -15.795 1.00 63.34 C ATOM 364 CG1 VAL A 22 9.279 -0.930 -15.117 1.00 52.45 C ATOM 365 CG2 VAL A 22 9.653 -3.403 -14.991 1.00 34.30 C ATOM 0 H VAL A 22 8.056 -4.123 -17.223 1.00 62.03 H new ATOM 0 HA VAL A 22 7.045 -2.567 -15.018 1.00 52.54 H new ATOM 0 HB VAL A 22 9.513 -2.245 -16.774 1.00 63.34 H new ATOM 0 HG11 VAL A 22 10.350 -0.779 -14.985 1.00 52.45 H new ATOM 0 HG12 VAL A 22 8.873 -0.130 -15.736 1.00 52.45 H new ATOM 0 HG13 VAL A 22 8.789 -0.920 -14.144 1.00 52.45 H new ATOM 0 HG21 VAL A 22 10.719 -3.217 -14.860 1.00 34.30 H new ATOM 0 HG22 VAL A 22 9.172 -3.461 -14.015 1.00 34.30 H new ATOM 0 HG23 VAL A 22 9.511 -4.345 -15.522 1.00 34.30 H new ATOM 375 N LYS A 23 6.679 -1.572 -18.063 1.00 73.03 N ATOM 376 CA LYS A 23 6.112 -0.542 -18.926 1.00 64.01 C ATOM 377 C LYS A 23 4.762 -0.071 -18.397 1.00 13.02 C ATOM 378 O LYS A 23 4.419 1.107 -18.501 1.00 42.34 O ATOM 379 CB LYS A 23 5.956 -1.072 -20.353 1.00 61.41 C ATOM 380 CG LYS A 23 7.262 -1.531 -20.978 1.00 22.41 C ATOM 381 CD LYS A 23 8.061 -0.360 -21.525 1.00 33.01 C ATOM 382 CE LYS A 23 9.111 -0.820 -22.525 1.00 14.31 C ATOM 383 NZ LYS A 23 8.577 -0.851 -23.915 1.00 12.52 N ATOM 0 H LYS A 23 6.853 -2.463 -18.529 1.00 73.03 H new ATOM 0 HA LYS A 23 6.796 0.307 -18.933 1.00 64.01 H new ATOM 0 HB2 LYS A 23 5.253 -1.905 -20.347 1.00 61.41 H new ATOM 0 HB3 LYS A 23 5.520 -0.291 -20.976 1.00 61.41 H new ATOM 0 HG2 LYS A 23 7.856 -2.062 -20.234 1.00 22.41 H new ATOM 0 HG3 LYS A 23 7.053 -2.237 -21.782 1.00 22.41 H new ATOM 0 HD2 LYS A 23 7.387 0.350 -22.004 1.00 33.01 H new ATOM 0 HD3 LYS A 23 8.546 0.167 -20.703 1.00 33.01 H new ATOM 0 HE2 LYS A 23 9.971 -0.152 -22.481 1.00 14.31 H new ATOM 0 HE3 LYS A 23 9.464 -1.814 -22.249 1.00 14.31 H new ATOM 0 HZ1 LYS A 23 9.323 -1.169 -24.566 1.00 12.52 H new ATOM 0 HZ2 LYS A 23 7.772 -1.507 -23.963 1.00 12.52 H new ATOM 0 HZ3 LYS A 23 8.263 0.102 -24.188 1.00 12.52 H new ATOM 397 N HIS A 24 3.998 -0.998 -17.827 1.00 24.22 N ATOM 398 CA HIS A 24 2.685 -0.677 -17.279 1.00 5.41 C ATOM 399 C HIS A 24 2.817 0.046 -15.942 1.00 30.14 C ATOM 400 O HIS A 24 2.003 0.908 -15.607 1.00 32.52 O ATOM 401 CB HIS A 24 1.856 -1.950 -17.105 1.00 5.53 C ATOM 402 CG HIS A 24 0.796 -1.835 -16.053 1.00 41.53 C ATOM 403 ND1 HIS A 24 -0.134 -0.817 -16.030 1.00 41.35 N ATOM 404 CD2 HIS A 24 0.520 -2.618 -14.985 1.00 22.32 C ATOM 405 CE1 HIS A 24 -0.935 -0.978 -14.992 1.00 61.35 C ATOM 406 NE2 HIS A 24 -0.560 -2.065 -14.342 1.00 4.33 N ATOM 0 H HIS A 24 4.266 -1.978 -17.733 1.00 24.22 H new ATOM 0 HA HIS A 24 2.177 -0.016 -17.981 1.00 5.41 H new ATOM 0 HB2 HIS A 24 1.387 -2.201 -18.056 1.00 5.53 H new ATOM 0 HB3 HIS A 24 2.521 -2.775 -16.850 1.00 5.53 H new ATOM 0 HD2 HIS A 24 1.051 -3.512 -14.692 1.00 22.32 H new ATOM 0 HE1 HIS A 24 -1.756 -0.331 -14.721 1.00 61.35 H new ATOM 0 HE2 HIS A 24 -1.001 -2.434 -13.499 1.00 4.33 H new ATOM 414 N LEU A 25 3.846 -0.311 -15.181 1.00 12.33 N ATOM 415 CA LEU A 25 4.084 0.303 -13.879 1.00 12.21 C ATOM 416 C LEU A 25 4.163 1.822 -13.999 1.00 72.33 C ATOM 417 O LEU A 25 3.493 2.549 -13.266 1.00 35.22 O ATOM 418 CB LEU A 25 5.376 -0.239 -13.266 1.00 20.21 C ATOM 419 CG LEU A 25 5.242 -1.519 -12.441 1.00 33.45 C ATOM 420 CD1 LEU A 25 4.038 -2.327 -12.900 1.00 53.10 C ATOM 421 CD2 LEU A 25 6.512 -2.351 -12.536 1.00 63.43 C ATOM 0 H LEU A 25 4.529 -1.022 -15.443 1.00 12.33 H new ATOM 0 HA LEU A 25 3.247 0.051 -13.228 1.00 12.21 H new ATOM 0 HB2 LEU A 25 6.088 -0.422 -14.071 1.00 20.21 H new ATOM 0 HB3 LEU A 25 5.806 0.535 -12.631 1.00 20.21 H new ATOM 0 HG LEU A 25 5.091 -1.241 -11.398 1.00 33.45 H new ATOM 0 HD11 LEU A 25 3.959 -3.234 -12.301 1.00 53.10 H new ATOM 0 HD12 LEU A 25 3.133 -1.732 -12.778 1.00 53.10 H new ATOM 0 HD13 LEU A 25 4.158 -2.594 -13.950 1.00 53.10 H new ATOM 0 HD21 LEU A 25 6.398 -3.258 -11.942 1.00 63.43 H new ATOM 0 HD22 LEU A 25 6.694 -2.619 -13.577 1.00 63.43 H new ATOM 0 HD23 LEU A 25 7.355 -1.773 -12.157 1.00 63.43 H new ATOM 433 N PHE A 26 4.985 2.294 -14.930 1.00 54.35 N ATOM 434 CA PHE A 26 5.150 3.727 -15.148 1.00 64.42 C ATOM 435 C PHE A 26 3.798 4.433 -15.175 1.00 60.22 C ATOM 436 O PHE A 26 3.678 5.583 -14.754 1.00 11.33 O ATOM 437 CB PHE A 26 5.898 3.982 -16.459 1.00 32.33 C ATOM 438 CG PHE A 26 7.257 3.344 -16.508 1.00 11.14 C ATOM 439 CD1 PHE A 26 7.563 2.409 -17.483 1.00 23.44 C ATOM 440 CD2 PHE A 26 8.228 3.680 -15.578 1.00 30.00 C ATOM 441 CE1 PHE A 26 8.813 1.820 -17.531 1.00 1.33 C ATOM 442 CE2 PHE A 26 9.480 3.095 -15.621 1.00 54.33 C ATOM 443 CZ PHE A 26 9.772 2.163 -16.598 1.00 41.50 C ATOM 0 H PHE A 26 5.547 1.706 -15.545 1.00 54.35 H new ATOM 0 HA PHE A 26 5.733 4.130 -14.320 1.00 64.42 H new ATOM 0 HB2 PHE A 26 5.299 3.606 -17.289 1.00 32.33 H new ATOM 0 HB3 PHE A 26 6.005 5.057 -16.604 1.00 32.33 H new ATOM 0 HD1 PHE A 26 6.816 2.137 -18.214 1.00 23.44 H new ATOM 0 HD2 PHE A 26 8.004 4.407 -14.811 1.00 30.00 H new ATOM 0 HE1 PHE A 26 9.039 1.093 -18.297 1.00 1.33 H new ATOM 0 HE2 PHE A 26 10.229 3.366 -14.892 1.00 54.33 H new ATOM 0 HZ PHE A 26 10.749 1.703 -16.632 1.00 41.50 H new ATOM 453 N ASP A 27 2.783 3.736 -15.674 1.00 64.42 N ATOM 454 CA ASP A 27 1.439 4.294 -15.756 1.00 51.34 C ATOM 455 C ASP A 27 1.017 4.894 -14.419 1.00 0.32 C ATOM 456 O ASP A 27 0.569 6.039 -14.355 1.00 53.41 O ATOM 457 CB ASP A 27 0.441 3.217 -16.184 1.00 30.35 C ATOM 458 CG ASP A 27 -0.913 3.793 -16.548 1.00 42.35 C ATOM 459 OD1 ASP A 27 -1.900 3.028 -16.563 1.00 22.12 O ATOM 460 OD2 ASP A 27 -0.986 5.010 -16.819 1.00 4.11 O ATOM 0 H ASP A 27 2.866 2.783 -16.028 1.00 64.42 H new ATOM 0 HA ASP A 27 1.447 5.088 -16.503 1.00 51.34 H new ATOM 0 HB2 ASP A 27 0.843 2.673 -17.039 1.00 30.35 H new ATOM 0 HB3 ASP A 27 0.320 2.496 -15.375 1.00 30.35 H new ATOM 465 N ILE A 28 1.163 4.113 -13.354 1.00 13.53 N ATOM 466 CA ILE A 28 0.797 4.568 -12.018 1.00 52.10 C ATOM 467 C ILE A 28 2.012 5.103 -11.267 1.00 55.35 C ATOM 468 O ILE A 28 1.889 5.974 -10.407 1.00 53.22 O ATOM 469 CB ILE A 28 0.156 3.436 -11.194 1.00 21.22 C ATOM 470 CG1 ILE A 28 1.224 2.438 -10.741 1.00 31.10 C ATOM 471 CG2 ILE A 28 -0.922 2.734 -12.006 1.00 40.12 C ATOM 472 CD1 ILE A 28 0.659 1.235 -10.018 1.00 42.13 C ATOM 0 H ILE A 28 1.532 3.163 -13.390 1.00 13.53 H new ATOM 0 HA ILE A 28 0.070 5.370 -12.146 1.00 52.10 H new ATOM 0 HB ILE A 28 -0.309 3.870 -10.308 1.00 21.22 H new ATOM 0 HG12 ILE A 28 1.785 2.098 -11.612 1.00 31.10 H new ATOM 0 HG13 ILE A 28 1.931 2.947 -10.085 1.00 31.10 H new ATOM 0 HG21 ILE A 28 -1.365 1.937 -11.410 1.00 40.12 H new ATOM 0 HG22 ILE A 28 -1.694 3.452 -12.283 1.00 40.12 H new ATOM 0 HG23 ILE A 28 -0.480 2.310 -12.908 1.00 40.12 H new ATOM 0 HD11 ILE A 28 1.472 0.571 -9.726 1.00 42.13 H new ATOM 0 HD12 ILE A 28 0.122 1.564 -9.128 1.00 42.13 H new ATOM 0 HD13 ILE A 28 -0.026 0.702 -10.678 1.00 42.13 H new ATOM 484 N GLY A 29 3.186 4.577 -11.601 1.00 60.32 N ATOM 485 CA GLY A 29 4.407 5.015 -10.951 1.00 21.24 C ATOM 486 C GLY A 29 4.868 4.052 -9.875 1.00 3.04 C ATOM 487 O GLY A 29 5.552 4.448 -8.931 1.00 64.44 O ATOM 0 H GLY A 29 3.313 3.855 -12.310 1.00 60.32 H new ATOM 0 HA2 GLY A 29 5.193 5.124 -11.698 1.00 21.24 H new ATOM 0 HA3 GLY A 29 4.247 5.999 -10.510 1.00 21.24 H new ATOM 491 N GLU A 30 4.492 2.785 -10.015 1.00 74.13 N ATOM 492 CA GLU A 30 4.870 1.764 -9.045 1.00 54.11 C ATOM 493 C GLU A 30 6.386 1.609 -8.981 1.00 44.40 C ATOM 494 O GLU A 30 7.016 1.968 -7.985 1.00 73.51 O ATOM 495 CB GLU A 30 4.224 0.424 -9.404 1.00 20.03 C ATOM 496 CG GLU A 30 3.407 -0.180 -8.274 1.00 54.40 C ATOM 497 CD GLU A 30 4.272 -0.795 -7.192 1.00 23.30 C ATOM 498 OE1 GLU A 30 4.204 -2.029 -7.008 1.00 55.25 O ATOM 499 OE2 GLU A 30 5.018 -0.045 -6.529 1.00 13.41 O ATOM 0 H GLU A 30 3.926 2.441 -10.791 1.00 74.13 H new ATOM 0 HA GLU A 30 4.513 2.081 -8.065 1.00 54.11 H new ATOM 0 HB2 GLU A 30 3.581 0.562 -10.273 1.00 20.03 H new ATOM 0 HB3 GLU A 30 5.004 -0.280 -9.693 1.00 20.03 H new ATOM 0 HG2 GLU A 30 2.776 0.592 -7.834 1.00 54.40 H new ATOM 0 HG3 GLU A 30 2.742 -0.943 -8.679 1.00 54.40 H new ATOM 506 N ILE A 31 6.966 1.073 -10.050 1.00 1.42 N ATOM 507 CA ILE A 31 8.408 0.872 -10.116 1.00 21.35 C ATOM 508 C ILE A 31 9.045 1.789 -11.155 1.00 34.44 C ATOM 509 O ILE A 31 8.453 2.069 -12.198 1.00 2.03 O ATOM 510 CB ILE A 31 8.757 -0.590 -10.454 1.00 43.41 C ATOM 511 CG1 ILE A 31 8.173 -1.534 -9.401 1.00 51.52 C ATOM 512 CG2 ILE A 31 10.265 -0.765 -10.552 1.00 4.24 C ATOM 513 CD1 ILE A 31 8.486 -2.991 -9.657 1.00 34.35 C ATOM 0 H ILE A 31 6.459 0.770 -10.882 1.00 1.42 H new ATOM 0 HA ILE A 31 8.806 1.114 -9.130 1.00 21.35 H new ATOM 0 HB ILE A 31 8.318 -0.839 -11.420 1.00 43.41 H new ATOM 0 HG12 ILE A 31 8.558 -1.255 -8.420 1.00 51.52 H new ATOM 0 HG13 ILE A 31 7.091 -1.403 -9.367 1.00 51.52 H new ATOM 0 HG21 ILE A 31 10.496 -1.803 -10.791 1.00 4.24 H new ATOM 0 HG22 ILE A 31 10.656 -0.116 -11.336 1.00 4.24 H new ATOM 0 HG23 ILE A 31 10.725 -0.501 -9.599 1.00 4.24 H new ATOM 0 HD11 ILE A 31 8.041 -3.602 -8.872 1.00 34.35 H new ATOM 0 HD12 ILE A 31 8.077 -3.287 -10.623 1.00 34.35 H new ATOM 0 HD13 ILE A 31 9.566 -3.136 -9.661 1.00 34.35 H new ATOM 525 N THR A 32 10.256 2.253 -10.864 1.00 21.52 N ATOM 526 CA THR A 32 10.974 3.137 -11.772 1.00 43.15 C ATOM 527 C THR A 32 12.030 2.373 -12.563 1.00 44.50 C ATOM 528 O THR A 32 12.328 1.216 -12.265 1.00 51.44 O ATOM 529 CB THR A 32 11.654 4.292 -11.012 1.00 74.14 C ATOM 530 OG1 THR A 32 12.515 3.769 -9.995 1.00 13.12 O ATOM 531 CG2 THR A 32 10.616 5.210 -10.384 1.00 3.04 C ATOM 0 H THR A 32 10.760 2.031 -10.006 1.00 21.52 H new ATOM 0 HA THR A 32 10.236 3.550 -12.460 1.00 43.15 H new ATOM 0 HB THR A 32 12.244 4.870 -11.724 1.00 74.14 H new ATOM 0 HG1 THR A 32 12.691 4.464 -9.326 1.00 13.12 H new ATOM 0 HG21 THR A 32 11.119 6.018 -9.853 1.00 3.04 H new ATOM 0 HG22 THR A 32 9.981 5.629 -11.165 1.00 3.04 H new ATOM 0 HG23 THR A 32 10.003 4.642 -9.684 1.00 3.04 H new ATOM 539 N LYS A 33 12.595 3.028 -13.572 1.00 25.20 N ATOM 540 CA LYS A 33 13.621 2.412 -14.405 1.00 60.34 C ATOM 541 C LYS A 33 14.749 1.844 -13.550 1.00 10.13 C ATOM 542 O LYS A 33 15.409 0.881 -13.938 1.00 4.13 O ATOM 543 CB LYS A 33 14.183 3.433 -15.397 1.00 2.01 C ATOM 544 CG LYS A 33 13.117 4.116 -16.237 1.00 25.34 C ATOM 545 CD LYS A 33 13.693 5.274 -17.034 1.00 1.10 C ATOM 546 CE LYS A 33 14.337 6.310 -16.126 1.00 0.42 C ATOM 547 NZ LYS A 33 14.074 7.699 -16.595 1.00 15.15 N ATOM 0 H LYS A 33 12.359 3.986 -13.833 1.00 25.20 H new ATOM 0 HA LYS A 33 13.161 1.593 -14.957 1.00 60.34 H new ATOM 0 HB2 LYS A 33 14.742 4.191 -14.848 1.00 2.01 H new ATOM 0 HB3 LYS A 33 14.890 2.933 -16.059 1.00 2.01 H new ATOM 0 HG2 LYS A 33 12.669 3.392 -16.918 1.00 25.34 H new ATOM 0 HG3 LYS A 33 12.320 4.480 -15.589 1.00 25.34 H new ATOM 0 HD2 LYS A 33 14.433 4.898 -17.741 1.00 1.10 H new ATOM 0 HD3 LYS A 33 12.902 5.743 -17.619 1.00 1.10 H new ATOM 0 HE2 LYS A 33 13.956 6.191 -15.112 1.00 0.42 H new ATOM 0 HE3 LYS A 33 15.413 6.138 -16.085 1.00 0.42 H new ATOM 0 HZ1 LYS A 33 14.530 8.375 -15.950 1.00 15.15 H new ATOM 0 HZ2 LYS A 33 14.460 7.821 -17.553 1.00 15.15 H new ATOM 0 HZ3 LYS A 33 13.049 7.872 -16.610 1.00 15.15 H new ATOM 561 N GLU A 34 14.962 2.447 -12.384 1.00 63.41 N ATOM 562 CA GLU A 34 16.010 1.999 -11.474 1.00 43.32 C ATOM 563 C GLU A 34 15.979 0.482 -11.313 1.00 5.24 C ATOM 564 O GLU A 34 17.020 -0.158 -11.158 1.00 61.41 O ATOM 565 CB GLU A 34 15.852 2.672 -10.109 1.00 25.00 C ATOM 566 CG GLU A 34 15.846 4.190 -10.175 1.00 73.05 C ATOM 567 CD GLU A 34 17.049 4.809 -9.492 1.00 44.22 C ATOM 568 OE1 GLU A 34 17.326 4.442 -8.331 1.00 15.02 O ATOM 569 OE2 GLU A 34 17.715 5.661 -10.118 1.00 32.41 O ATOM 0 H GLU A 34 14.424 3.246 -12.048 1.00 63.41 H new ATOM 0 HA GLU A 34 16.972 2.281 -11.901 1.00 43.32 H new ATOM 0 HB2 GLU A 34 14.922 2.333 -9.652 1.00 25.00 H new ATOM 0 HB3 GLU A 34 16.664 2.348 -9.458 1.00 25.00 H new ATOM 0 HG2 GLU A 34 15.824 4.504 -11.218 1.00 73.05 H new ATOM 0 HG3 GLU A 34 14.935 4.566 -9.709 1.00 73.05 H new ATOM 576 N LEU A 35 14.779 -0.086 -11.349 1.00 24.24 N ATOM 577 CA LEU A 35 14.611 -1.528 -11.206 1.00 22.23 C ATOM 578 C LEU A 35 14.712 -2.225 -12.559 1.00 4.02 C ATOM 579 O LEU A 35 15.533 -3.124 -12.746 1.00 13.21 O ATOM 580 CB LEU A 35 13.262 -1.842 -10.557 1.00 71.41 C ATOM 581 CG LEU A 35 13.299 -2.782 -9.351 1.00 45.12 C ATOM 582 CD1 LEU A 35 14.033 -2.130 -8.189 1.00 60.14 C ATOM 583 CD2 LEU A 35 11.889 -3.177 -8.939 1.00 70.53 C ATOM 0 H LEU A 35 13.908 0.430 -11.476 1.00 24.24 H new ATOM 0 HA LEU A 35 15.411 -1.900 -10.566 1.00 22.23 H new ATOM 0 HB2 LEU A 35 12.804 -0.903 -10.246 1.00 71.41 H new ATOM 0 HB3 LEU A 35 12.611 -2.280 -11.314 1.00 71.41 H new ATOM 0 HG LEU A 35 13.839 -3.685 -9.635 1.00 45.12 H new ATOM 0 HD11 LEU A 35 14.050 -2.813 -7.340 1.00 60.14 H new ATOM 0 HD12 LEU A 35 15.055 -1.898 -8.488 1.00 60.14 H new ATOM 0 HD13 LEU A 35 13.521 -1.211 -7.905 1.00 60.14 H new ATOM 0 HD21 LEU A 35 11.935 -3.846 -8.080 1.00 70.53 H new ATOM 0 HD22 LEU A 35 11.324 -2.284 -8.674 1.00 70.53 H new ATOM 0 HD23 LEU A 35 11.397 -3.685 -9.768 1.00 70.53 H new ATOM 595 N TYR A 36 13.875 -1.803 -13.500 1.00 10.14 N ATOM 596 CA TYR A 36 13.870 -2.386 -14.836 1.00 32.41 C ATOM 597 C TYR A 36 15.281 -2.438 -15.413 1.00 50.24 C ATOM 598 O TYR A 36 15.633 -3.368 -16.140 1.00 54.40 O ATOM 599 CB TYR A 36 12.956 -1.582 -15.763 1.00 25.33 C ATOM 600 CG TYR A 36 13.138 -1.912 -17.227 1.00 71.31 C ATOM 601 CD1 TYR A 36 12.609 -3.078 -17.767 1.00 71.12 C ATOM 602 CD2 TYR A 36 13.839 -1.059 -18.070 1.00 71.12 C ATOM 603 CE1 TYR A 36 12.773 -3.384 -19.104 1.00 74.24 C ATOM 604 CE2 TYR A 36 14.006 -1.356 -19.409 1.00 23.32 C ATOM 605 CZ TYR A 36 13.472 -2.520 -19.921 1.00 74.01 C ATOM 606 OH TYR A 36 13.637 -2.820 -21.254 1.00 24.43 O ATOM 0 H TYR A 36 13.191 -1.059 -13.362 1.00 10.14 H new ATOM 0 HA TYR A 36 13.491 -3.405 -14.759 1.00 32.41 H new ATOM 0 HB2 TYR A 36 11.918 -1.765 -15.484 1.00 25.33 H new ATOM 0 HB3 TYR A 36 13.144 -0.519 -15.613 1.00 25.33 H new ATOM 0 HD1 TYR A 36 12.060 -3.756 -17.131 1.00 71.12 H new ATOM 0 HD2 TYR A 36 14.261 -0.148 -17.672 1.00 71.12 H new ATOM 0 HE1 TYR A 36 12.356 -4.295 -19.508 1.00 74.24 H new ATOM 0 HE2 TYR A 36 14.552 -0.680 -20.051 1.00 23.32 H new ATOM 0 HH TYR A 36 14.151 -2.108 -21.688 1.00 24.43 H new ATOM 616 N ILE A 37 16.085 -1.432 -15.084 1.00 72.40 N ATOM 617 CA ILE A 37 17.458 -1.363 -15.568 1.00 1.13 C ATOM 618 C ILE A 37 18.336 -2.405 -14.882 1.00 54.05 C ATOM 619 O ILE A 37 18.900 -3.281 -15.536 1.00 60.42 O ATOM 620 CB ILE A 37 18.066 0.034 -15.339 1.00 75.32 C ATOM 621 CG1 ILE A 37 17.292 1.087 -16.136 1.00 24.31 C ATOM 622 CG2 ILE A 37 19.536 0.042 -15.728 1.00 63.32 C ATOM 623 CD1 ILE A 37 17.600 1.070 -17.617 1.00 1.12 C ATOM 0 H ILE A 37 15.809 -0.654 -14.485 1.00 72.40 H new ATOM 0 HA ILE A 37 17.426 -1.566 -16.638 1.00 1.13 H new ATOM 0 HB ILE A 37 17.990 0.279 -14.280 1.00 75.32 H new ATOM 0 HG12 ILE A 37 16.223 0.926 -15.993 1.00 24.31 H new ATOM 0 HG13 ILE A 37 17.522 2.075 -15.737 1.00 24.31 H new ATOM 0 HG21 ILE A 37 19.951 1.036 -15.561 1.00 63.32 H new ATOM 0 HG22 ILE A 37 20.077 -0.684 -15.121 1.00 63.32 H new ATOM 0 HG23 ILE A 37 19.635 -0.220 -16.781 1.00 63.32 H new ATOM 0 HD11 ILE A 37 17.016 1.842 -18.119 1.00 1.12 H new ATOM 0 HD12 ILE A 37 18.662 1.261 -17.770 1.00 1.12 H new ATOM 0 HD13 ILE A 37 17.344 0.095 -18.031 1.00 1.12 H new ATOM 635 N GLU A 38 18.444 -2.303 -13.561 1.00 73.34 N ATOM 636 CA GLU A 38 19.252 -3.238 -12.788 1.00 30.44 C ATOM 637 C GLU A 38 18.840 -4.680 -13.074 1.00 4.40 C ATOM 638 O GLU A 38 19.668 -5.511 -13.451 1.00 11.51 O ATOM 639 CB GLU A 38 19.118 -2.946 -11.292 1.00 3.13 C ATOM 640 CG GLU A 38 20.315 -3.401 -10.473 1.00 51.12 C ATOM 641 CD GLU A 38 20.263 -2.908 -9.040 1.00 74.40 C ATOM 642 OE1 GLU A 38 20.521 -3.719 -8.125 1.00 54.42 O ATOM 643 OE2 GLU A 38 19.964 -1.714 -8.833 1.00 52.20 O ATOM 0 H GLU A 38 17.983 -1.583 -13.005 1.00 73.34 H new ATOM 0 HA GLU A 38 20.293 -3.110 -13.085 1.00 30.44 H new ATOM 0 HB2 GLU A 38 18.978 -1.874 -11.151 1.00 3.13 H new ATOM 0 HB3 GLU A 38 18.222 -3.437 -10.913 1.00 3.13 H new ATOM 0 HG2 GLU A 38 20.360 -4.490 -10.477 1.00 51.12 H new ATOM 0 HG3 GLU A 38 21.230 -3.042 -10.944 1.00 51.12 H new ATOM 650 N LEU A 39 17.557 -4.969 -12.892 1.00 32.21 N ATOM 651 CA LEU A 39 17.034 -6.310 -13.130 1.00 33.11 C ATOM 652 C LEU A 39 17.403 -6.799 -14.527 1.00 13.41 C ATOM 653 O LEU A 39 17.683 -7.980 -14.728 1.00 65.02 O ATOM 654 CB LEU A 39 15.514 -6.324 -12.957 1.00 71.02 C ATOM 655 CG LEU A 39 15.002 -6.502 -11.527 1.00 44.42 C ATOM 656 CD1 LEU A 39 15.284 -7.911 -11.031 1.00 32.32 C ATOM 657 CD2 LEU A 39 15.636 -5.472 -10.603 1.00 32.35 C ATOM 0 H LEU A 39 16.859 -4.293 -12.580 1.00 32.21 H new ATOM 0 HA LEU A 39 17.483 -6.983 -12.400 1.00 33.11 H new ATOM 0 HB2 LEU A 39 15.115 -5.389 -13.350 1.00 71.02 H new ATOM 0 HB3 LEU A 39 15.106 -7.128 -13.570 1.00 71.02 H new ATOM 0 HG LEU A 39 13.923 -6.348 -11.525 1.00 44.42 H new ATOM 0 HD11 LEU A 39 14.913 -8.019 -10.012 1.00 32.32 H new ATOM 0 HD12 LEU A 39 14.783 -8.631 -11.678 1.00 32.32 H new ATOM 0 HD13 LEU A 39 16.358 -8.094 -11.047 1.00 32.32 H new ATOM 0 HD21 LEU A 39 15.261 -5.613 -9.589 1.00 32.35 H new ATOM 0 HD22 LEU A 39 16.719 -5.595 -10.609 1.00 32.35 H new ATOM 0 HD23 LEU A 39 15.383 -4.469 -10.948 1.00 32.35 H new ATOM 669 N SER A 40 17.402 -5.881 -15.488 1.00 40.15 N ATOM 670 CA SER A 40 17.735 -6.218 -16.867 1.00 62.34 C ATOM 671 C SER A 40 19.247 -6.265 -17.065 1.00 43.32 C ATOM 672 O SER A 40 19.863 -5.276 -17.465 1.00 32.34 O ATOM 673 CB SER A 40 17.115 -5.202 -17.828 1.00 12.33 C ATOM 674 OG SER A 40 17.378 -5.547 -19.176 1.00 63.55 O ATOM 0 H SER A 40 17.174 -4.898 -15.337 1.00 40.15 H new ATOM 0 HA SER A 40 17.327 -7.206 -17.082 1.00 62.34 H new ATOM 0 HB2 SER A 40 16.038 -5.154 -17.665 1.00 12.33 H new ATOM 0 HB3 SER A 40 17.514 -4.209 -17.619 1.00 12.33 H new ATOM 0 HG SER A 40 16.970 -4.883 -19.769 1.00 63.55 H new ATOM 680 N SER A 41 19.840 -7.420 -16.782 1.00 74.54 N ATOM 681 CA SER A 41 21.280 -7.596 -16.925 1.00 22.20 C ATOM 682 C SER A 41 21.608 -8.406 -18.176 1.00 55.31 C ATOM 683 O SER A 41 22.399 -9.347 -18.130 1.00 64.31 O ATOM 684 CB SER A 41 21.855 -8.291 -15.689 1.00 63.02 C ATOM 685 OG SER A 41 21.762 -7.458 -14.546 1.00 65.34 O ATOM 0 H SER A 41 19.345 -8.249 -16.452 1.00 74.54 H new ATOM 0 HA SER A 41 21.733 -6.610 -17.023 1.00 22.20 H new ATOM 0 HB2 SER A 41 21.318 -9.222 -15.509 1.00 63.02 H new ATOM 0 HB3 SER A 41 22.898 -8.554 -15.868 1.00 63.02 H new ATOM 0 HG SER A 41 20.946 -6.918 -14.601 1.00 65.34 H new ATOM 691 N ASP A 42 20.992 -8.032 -19.292 1.00 43.15 N ATOM 692 CA ASP A 42 21.218 -8.721 -20.558 1.00 31.45 C ATOM 693 C ASP A 42 21.950 -7.819 -21.546 1.00 11.55 C ATOM 694 O ASP A 42 21.744 -6.604 -21.563 1.00 65.10 O ATOM 695 CB ASP A 42 19.888 -9.181 -21.157 1.00 32.25 C ATOM 696 CG ASP A 42 20.040 -10.415 -22.025 1.00 15.42 C ATOM 697 OD1 ASP A 42 19.712 -11.521 -21.547 1.00 33.11 O ATOM 698 OD2 ASP A 42 20.485 -10.273 -23.183 1.00 22.54 O ATOM 0 H ASP A 42 20.332 -7.256 -19.346 1.00 43.15 H new ATOM 0 HA ASP A 42 21.841 -9.594 -20.362 1.00 31.45 H new ATOM 0 HB2 ASP A 42 19.184 -9.391 -20.352 1.00 32.25 H new ATOM 0 HB3 ASP A 42 19.461 -8.373 -21.751 1.00 32.25 H new ATOM 703 N LEU A 43 22.805 -8.419 -22.366 1.00 2.22 N ATOM 704 CA LEU A 43 23.569 -7.669 -23.357 1.00 24.02 C ATOM 705 C LEU A 43 23.456 -8.314 -24.734 1.00 71.42 C ATOM 706 O LEU A 43 24.032 -7.829 -25.708 1.00 30.14 O ATOM 707 CB LEU A 43 25.039 -7.585 -22.940 1.00 33.02 C ATOM 708 CG LEU A 43 25.634 -8.850 -22.321 1.00 62.21 C ATOM 709 CD1 LEU A 43 27.105 -8.980 -22.684 1.00 63.41 C ATOM 710 CD2 LEU A 43 25.455 -8.840 -20.810 1.00 74.40 C ATOM 0 H LEU A 43 22.987 -9.423 -22.365 1.00 2.22 H new ATOM 0 HA LEU A 43 23.155 -6.662 -23.413 1.00 24.02 H new ATOM 0 HB2 LEU A 43 25.630 -7.321 -23.817 1.00 33.02 H new ATOM 0 HB3 LEU A 43 25.147 -6.769 -22.225 1.00 33.02 H new ATOM 0 HG LEU A 43 25.103 -9.713 -22.724 1.00 62.21 H new ATOM 0 HD11 LEU A 43 27.512 -9.886 -22.235 1.00 63.41 H new ATOM 0 HD12 LEU A 43 27.209 -9.034 -23.768 1.00 63.41 H new ATOM 0 HD13 LEU A 43 27.650 -8.113 -22.310 1.00 63.41 H new ATOM 0 HD21 LEU A 43 25.884 -9.748 -20.387 1.00 74.40 H new ATOM 0 HD22 LEU A 43 25.959 -7.970 -20.390 1.00 74.40 H new ATOM 0 HD23 LEU A 43 24.393 -8.795 -20.570 1.00 74.40 H new TER 722 LEU A 43