USER MOD reduce.3.24.130724 H: found=0, std=0, add=365, rem=0, adj=11 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 10 LYS NZ :NH3+ -120:sc= -1.37 (180deg=-2.22!) USER MOD Set 1.2: A 21 TYR OH : rot 120:sc= -0.799 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -117:sc= 0.0937 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 3 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.0964) USER MOD Single : A 5 HIS : no HD1:sc= -0.0678 X(o=-0.068,f=0) USER MOD Single : A 9 GLN : amide:sc= -0.0216 X(o=-0.022,f=-0.022) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.133 USER MOD Single : A 18 TYR OH : rot 86:sc= 0.163 USER MOD Single : A 20 HIS : no HD1:sc= -0.24 X(o=-0.24,f=0) USER MOD Single : A 23 LYS NZ :NH3+ 179:sc= -0.481 (180deg=-0.483) USER MOD Single : A 24 HIS : no HD1:sc= -0.331 K(o=-0.33,f=-1.6) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 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 -60:sc= 0.291 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 4.371 2.778 -4.084 1.00 10.22 N ATOM 2 CA MET A 1 4.219 1.680 -3.137 1.00 31.41 C ATOM 3 C MET A 1 4.252 0.334 -3.855 1.00 45.20 C ATOM 4 O MET A 1 4.266 0.276 -5.084 1.00 12.52 O ATOM 5 CB MET A 1 2.908 1.824 -2.361 1.00 42.33 C ATOM 6 CG MET A 1 3.035 2.673 -1.106 1.00 61.43 C ATOM 7 SD MET A 1 1.998 2.076 0.243 1.00 42.31 S ATOM 8 CE MET A 1 1.889 3.546 1.261 1.00 22.20 C ATOM 0 H1 MET A 1 5.246 3.299 -3.874 1.00 10.22 H new ATOM 0 H2 MET A 1 4.418 2.398 -5.051 1.00 10.22 H new ATOM 0 H3 MET A 1 3.558 3.421 -4.003 1.00 10.22 H new ATOM 0 HA MET A 1 5.054 1.720 -2.437 1.00 31.41 H new ATOM 0 HB2 MET A 1 2.155 2.266 -3.014 1.00 42.33 H new ATOM 0 HB3 MET A 1 2.548 0.833 -2.085 1.00 42.33 H new ATOM 0 HG2 MET A 1 4.076 2.683 -0.782 1.00 61.43 H new ATOM 0 HG3 MET A 1 2.764 3.703 -1.339 1.00 61.43 H new ATOM 0 HE1 MET A 1 1.277 3.336 2.138 1.00 22.20 H new ATOM 0 HE2 MET A 1 2.888 3.844 1.578 1.00 22.20 H new ATOM 0 HE3 MET A 1 1.435 4.353 0.687 1.00 22.20 H new ATOM 18 N ASN A 2 4.266 -0.745 -3.080 1.00 23.22 N ATOM 19 CA ASN A 2 4.299 -2.090 -3.643 1.00 23.23 C ATOM 20 C ASN A 2 5.444 -2.234 -4.642 1.00 14.14 C ATOM 21 O ASN A 2 5.245 -2.121 -5.851 1.00 75.34 O ATOM 22 CB ASN A 2 2.968 -2.413 -4.325 1.00 4.30 C ATOM 23 CG ASN A 2 1.795 -2.338 -3.368 1.00 13.35 C ATOM 24 OD1 ASN A 2 1.545 -3.267 -2.600 1.00 71.53 O ATOM 25 ND2 ASN A 2 1.068 -1.227 -3.409 1.00 32.12 N ATOM 0 H ASN A 2 4.255 -0.715 -2.061 1.00 23.22 H new ATOM 0 HA ASN A 2 4.462 -2.794 -2.827 1.00 23.23 H new ATOM 0 HB2 ASN A 2 2.807 -1.717 -5.148 1.00 4.30 H new ATOM 0 HB3 ASN A 2 3.017 -3.412 -4.757 1.00 4.30 H new ATOM 0 HD21 ASN A 2 0.266 -1.119 -2.788 1.00 32.12 H new ATOM 0 HD22 ASN A 2 1.312 -0.482 -4.062 1.00 32.12 H new ATOM 32 N LYS A 3 6.643 -2.484 -4.127 1.00 52.11 N ATOM 33 CA LYS A 3 7.820 -2.645 -4.972 1.00 70.42 C ATOM 34 C LYS A 3 8.486 -3.995 -4.725 1.00 4.13 C ATOM 35 O LYS A 3 8.993 -4.626 -5.652 1.00 34.01 O ATOM 36 CB LYS A 3 8.819 -1.516 -4.712 1.00 1.24 C ATOM 37 CG LYS A 3 9.044 -1.231 -3.237 1.00 25.43 C ATOM 38 CD LYS A 3 8.498 0.130 -2.842 1.00 3.43 C ATOM 39 CE LYS A 3 9.056 0.587 -1.502 1.00 50.44 C ATOM 40 NZ LYS A 3 10.480 1.008 -1.609 1.00 45.21 N ATOM 0 H LYS A 3 6.825 -2.580 -3.128 1.00 52.11 H new ATOM 0 HA LYS A 3 7.498 -2.603 -6.012 1.00 70.42 H new ATOM 0 HB2 LYS A 3 9.773 -1.772 -5.174 1.00 1.24 H new ATOM 0 HB3 LYS A 3 8.463 -0.608 -5.199 1.00 1.24 H new ATOM 0 HG2 LYS A 3 8.563 -2.005 -2.639 1.00 25.43 H new ATOM 0 HG3 LYS A 3 10.110 -1.274 -3.016 1.00 25.43 H new ATOM 0 HD2 LYS A 3 8.749 0.861 -3.610 1.00 3.43 H new ATOM 0 HD3 LYS A 3 7.410 0.085 -2.788 1.00 3.43 H new ATOM 0 HE2 LYS A 3 8.459 1.417 -1.124 1.00 50.44 H new ATOM 0 HE3 LYS A 3 8.970 -0.223 -0.778 1.00 50.44 H new ATOM 0 HZ1 LYS A 3 10.759 1.513 -0.744 1.00 45.21 H new ATOM 0 HZ2 LYS A 3 11.082 0.169 -1.729 1.00 45.21 H new ATOM 0 HZ3 LYS A 3 10.595 1.637 -2.429 1.00 45.21 H new ATOM 54 N GLU A 4 8.481 -4.431 -3.469 1.00 20.30 N ATOM 55 CA GLU A 4 9.085 -5.707 -3.102 1.00 10.44 C ATOM 56 C GLU A 4 8.128 -6.862 -3.380 1.00 60.23 C ATOM 57 O GLU A 4 8.535 -7.916 -3.872 1.00 1.55 O ATOM 58 CB GLU A 4 9.480 -5.702 -1.623 1.00 73.23 C ATOM 59 CG GLU A 4 10.621 -4.753 -1.301 1.00 2.41 C ATOM 60 CD GLU A 4 10.933 -4.697 0.182 1.00 32.10 C ATOM 61 OE1 GLU A 4 10.678 -3.643 0.802 1.00 64.10 O ATOM 62 OE2 GLU A 4 11.431 -5.706 0.722 1.00 31.54 O ATOM 0 H GLU A 4 8.066 -3.920 -2.690 1.00 20.30 H new ATOM 0 HA GLU A 4 9.979 -5.845 -3.710 1.00 10.44 H new ATOM 0 HB2 GLU A 4 8.611 -5.428 -1.025 1.00 73.23 H new ATOM 0 HB3 GLU A 4 9.765 -6.712 -1.328 1.00 73.23 H new ATOM 0 HG2 GLU A 4 11.513 -5.065 -1.844 1.00 2.41 H new ATOM 0 HG3 GLU A 4 10.367 -3.753 -1.653 1.00 2.41 H new ATOM 69 N HIS A 5 6.854 -6.657 -3.063 1.00 34.24 N ATOM 70 CA HIS A 5 5.838 -7.681 -3.278 1.00 73.34 C ATOM 71 C HIS A 5 5.486 -7.794 -4.759 1.00 30.23 C ATOM 72 O HIS A 5 5.328 -8.895 -5.287 1.00 30.44 O ATOM 73 CB HIS A 5 4.582 -7.363 -2.467 1.00 13.23 C ATOM 74 CG HIS A 5 3.564 -8.462 -2.481 1.00 44.13 C ATOM 75 ND1 HIS A 5 2.244 -8.270 -2.134 1.00 12.30 N ATOM 76 CD2 HIS A 5 3.680 -9.771 -2.806 1.00 52.20 C ATOM 77 CE1 HIS A 5 1.591 -9.413 -2.243 1.00 24.23 C ATOM 78 NE2 HIS A 5 2.440 -10.340 -2.649 1.00 60.13 N ATOM 0 H HIS A 5 6.500 -5.791 -2.656 1.00 34.24 H new ATOM 0 HA HIS A 5 6.244 -8.636 -2.944 1.00 73.34 H new ATOM 0 HB2 HIS A 5 4.868 -7.158 -1.436 1.00 13.23 H new ATOM 0 HB3 HIS A 5 4.127 -6.453 -2.859 1.00 13.23 H new ATOM 0 HD2 HIS A 5 4.580 -10.274 -3.129 1.00 52.20 H new ATOM 0 HE1 HIS A 5 0.542 -9.564 -2.036 1.00 24.23 H new ATOM 0 HE2 HIS A 5 2.212 -11.320 -2.818 1.00 60.13 H new ATOM 86 N ILE A 6 5.364 -6.649 -5.422 1.00 23.31 N ATOM 87 CA ILE A 6 5.032 -6.620 -6.841 1.00 34.53 C ATOM 88 C ILE A 6 6.045 -7.413 -7.659 1.00 45.43 C ATOM 89 O ILE A 6 5.707 -8.000 -8.688 1.00 12.32 O ATOM 90 CB ILE A 6 4.972 -5.178 -7.376 1.00 12.52 C ATOM 91 CG1 ILE A 6 4.262 -5.142 -8.731 1.00 13.14 C ATOM 92 CG2 ILE A 6 6.373 -4.597 -7.491 1.00 2.33 C ATOM 93 CD1 ILE A 6 4.238 -3.769 -9.364 1.00 40.45 C ATOM 0 H ILE A 6 5.490 -5.729 -4.999 1.00 23.31 H new ATOM 0 HA ILE A 6 4.048 -7.078 -6.944 1.00 34.53 H new ATOM 0 HB ILE A 6 4.404 -4.569 -6.673 1.00 12.52 H new ATOM 0 HG12 ILE A 6 4.756 -5.837 -9.410 1.00 13.14 H new ATOM 0 HG13 ILE A 6 3.238 -5.493 -8.605 1.00 13.14 H new ATOM 0 HG21 ILE A 6 6.314 -3.577 -7.871 1.00 2.33 H new ATOM 0 HG22 ILE A 6 6.846 -4.592 -6.509 1.00 2.33 H new ATOM 0 HG23 ILE A 6 6.964 -5.205 -8.176 1.00 2.33 H new ATOM 0 HD11 ILE A 6 3.719 -3.819 -10.321 1.00 40.45 H new ATOM 0 HD12 ILE A 6 3.718 -3.074 -8.705 1.00 40.45 H new ATOM 0 HD13 ILE A 6 5.260 -3.423 -9.522 1.00 40.45 H new ATOM 105 N LEU A 7 7.290 -7.427 -7.196 1.00 3.44 N ATOM 106 CA LEU A 7 8.355 -8.149 -7.883 1.00 51.25 C ATOM 107 C LEU A 7 7.929 -9.580 -8.195 1.00 21.14 C ATOM 108 O LEU A 7 8.256 -10.120 -9.251 1.00 5.21 O ATOM 109 CB LEU A 7 9.626 -8.156 -7.032 1.00 33.40 C ATOM 110 CG LEU A 7 10.794 -8.979 -7.577 1.00 34.55 C ATOM 111 CD1 LEU A 7 11.840 -8.071 -8.204 1.00 73.52 C ATOM 112 CD2 LEU A 7 11.412 -9.824 -6.472 1.00 35.22 C ATOM 0 H LEU A 7 7.587 -6.946 -6.347 1.00 3.44 H new ATOM 0 HA LEU A 7 8.559 -7.637 -8.823 1.00 51.25 H new ATOM 0 HB2 LEU A 7 9.961 -7.126 -6.906 1.00 33.40 H new ATOM 0 HB3 LEU A 7 9.374 -8.533 -6.041 1.00 33.40 H new ATOM 0 HG LEU A 7 10.413 -9.648 -8.349 1.00 34.55 H new ATOM 0 HD11 LEU A 7 12.663 -8.674 -8.586 1.00 73.52 H new ATOM 0 HD12 LEU A 7 11.391 -7.510 -9.023 1.00 73.52 H new ATOM 0 HD13 LEU A 7 12.217 -7.377 -7.453 1.00 73.52 H new ATOM 0 HD21 LEU A 7 12.242 -10.403 -6.878 1.00 35.22 H new ATOM 0 HD22 LEU A 7 11.778 -9.173 -5.678 1.00 35.22 H new ATOM 0 HD23 LEU A 7 10.660 -10.502 -6.068 1.00 35.22 H new ATOM 124 N ALA A 8 7.195 -10.188 -7.268 1.00 65.32 N ATOM 125 CA ALA A 8 6.721 -11.555 -7.445 1.00 70.15 C ATOM 126 C ALA A 8 6.013 -11.721 -8.786 1.00 10.02 C ATOM 127 O ALA A 8 6.074 -12.785 -9.402 1.00 12.50 O ATOM 128 CB ALA A 8 5.793 -11.944 -6.304 1.00 54.43 C ATOM 0 H ALA A 8 6.916 -9.755 -6.387 1.00 65.32 H new ATOM 0 HA ALA A 8 7.586 -12.218 -7.436 1.00 70.15 H new ATOM 0 HB1 ALA A 8 5.447 -12.967 -6.449 1.00 54.43 H new ATOM 0 HB2 ALA A 8 6.330 -11.874 -5.358 1.00 54.43 H new ATOM 0 HB3 ALA A 8 4.936 -11.270 -6.286 1.00 54.43 H new ATOM 134 N GLN A 9 5.342 -10.663 -9.230 1.00 60.33 N ATOM 135 CA GLN A 9 4.621 -10.694 -10.497 1.00 43.35 C ATOM 136 C GLN A 9 5.578 -10.928 -11.662 1.00 53.02 C ATOM 137 O GLN A 9 5.387 -11.845 -12.461 1.00 62.03 O ATOM 138 CB GLN A 9 3.857 -9.385 -10.705 1.00 72.21 C ATOM 139 CG GLN A 9 2.962 -9.011 -9.534 1.00 45.33 C ATOM 140 CD GLN A 9 1.909 -10.062 -9.245 1.00 2.10 C ATOM 141 OE1 GLN A 9 0.851 -10.086 -9.873 1.00 54.05 O ATOM 142 NE2 GLN A 9 2.194 -10.939 -8.289 1.00 43.33 N ATOM 0 H GLN A 9 5.283 -9.775 -8.732 1.00 60.33 H new ATOM 0 HA GLN A 9 3.911 -11.520 -10.462 1.00 43.35 H new ATOM 0 HB2 GLN A 9 4.572 -8.580 -10.877 1.00 72.21 H new ATOM 0 HB3 GLN A 9 3.248 -9.468 -11.605 1.00 72.21 H new ATOM 0 HG2 GLN A 9 3.576 -8.863 -8.645 1.00 45.33 H new ATOM 0 HG3 GLN A 9 2.472 -8.060 -9.745 1.00 45.33 H new ATOM 0 HE21 GLN A 9 3.084 -10.882 -7.794 1.00 43.33 H new ATOM 0 HE22 GLN A 9 1.523 -11.669 -8.050 1.00 43.33 H new ATOM 151 N LYS A 10 6.607 -10.093 -11.753 1.00 41.21 N ATOM 152 CA LYS A 10 7.595 -10.208 -12.819 1.00 72.44 C ATOM 153 C LYS A 10 8.443 -11.464 -12.642 1.00 0.45 C ATOM 154 O LYS A 10 9.190 -11.851 -13.540 1.00 10.45 O ATOM 155 CB LYS A 10 8.495 -8.971 -12.845 1.00 21.11 C ATOM 156 CG LYS A 10 9.339 -8.807 -11.593 1.00 23.20 C ATOM 157 CD LYS A 10 10.687 -8.179 -11.907 1.00 55.42 C ATOM 158 CE LYS A 10 10.579 -6.667 -12.039 1.00 61.12 C ATOM 159 NZ LYS A 10 10.092 -6.034 -10.783 1.00 11.25 N ATOM 0 H LYS A 10 6.779 -9.328 -11.100 1.00 41.21 H new ATOM 0 HA LYS A 10 7.062 -10.281 -13.767 1.00 72.44 H new ATOM 0 HB2 LYS A 10 9.153 -9.029 -13.712 1.00 21.11 H new ATOM 0 HB3 LYS A 10 7.875 -8.084 -12.974 1.00 21.11 H new ATOM 0 HG2 LYS A 10 8.806 -8.186 -10.873 1.00 23.20 H new ATOM 0 HG3 LYS A 10 9.490 -9.780 -11.125 1.00 23.20 H new ATOM 0 HD2 LYS A 10 11.398 -8.427 -11.119 1.00 55.42 H new ATOM 0 HD3 LYS A 10 11.079 -8.599 -12.833 1.00 55.42 H new ATOM 0 HE2 LYS A 10 11.554 -6.255 -12.299 1.00 61.12 H new ATOM 0 HE3 LYS A 10 9.901 -6.421 -12.856 1.00 61.12 H new ATOM 0 HZ1 LYS A 10 9.204 -5.526 -10.972 1.00 11.25 H new ATOM 0 HZ2 LYS A 10 9.925 -6.769 -10.066 1.00 11.25 H new ATOM 0 HZ3 LYS A 10 10.806 -5.364 -10.432 1.00 11.25 H new ATOM 173 N GLU A 11 8.321 -12.095 -11.478 1.00 72.21 N ATOM 174 CA GLU A 11 9.077 -13.307 -11.185 1.00 35.24 C ATOM 175 C GLU A 11 8.285 -14.551 -11.578 1.00 14.12 C ATOM 176 O GLU A 11 8.858 -15.609 -11.839 1.00 14.24 O ATOM 177 CB GLU A 11 9.433 -13.365 -9.698 1.00 32.14 C ATOM 178 CG GLU A 11 10.849 -12.906 -9.393 1.00 14.43 C ATOM 179 CD GLU A 11 11.631 -13.923 -8.585 1.00 12.23 C ATOM 180 OE1 GLU A 11 12.304 -14.776 -9.199 1.00 64.42 O ATOM 181 OE2 GLU A 11 11.569 -13.866 -7.339 1.00 4.21 O ATOM 0 H GLU A 11 7.707 -11.787 -10.724 1.00 72.21 H new ATOM 0 HA GLU A 11 9.996 -13.282 -11.771 1.00 35.24 H new ATOM 0 HB2 GLU A 11 8.731 -12.745 -9.141 1.00 32.14 H new ATOM 0 HB3 GLU A 11 9.307 -14.388 -9.342 1.00 32.14 H new ATOM 0 HG2 GLU A 11 11.373 -12.711 -10.329 1.00 14.43 H new ATOM 0 HG3 GLU A 11 10.812 -11.964 -8.846 1.00 14.43 H new ATOM 188 N VAL A 12 6.963 -14.416 -11.618 1.00 12.53 N ATOM 189 CA VAL A 12 6.091 -15.527 -11.979 1.00 40.13 C ATOM 190 C VAL A 12 5.790 -15.525 -13.474 1.00 32.32 C ATOM 191 O VAL A 12 4.828 -16.148 -13.925 1.00 72.21 O ATOM 192 CB VAL A 12 4.764 -15.476 -11.199 1.00 51.02 C ATOM 193 CG1 VAL A 12 5.014 -15.638 -9.708 1.00 24.42 C ATOM 194 CG2 VAL A 12 4.027 -14.176 -11.486 1.00 63.31 C ATOM 0 H VAL A 12 6.473 -13.547 -11.405 1.00 12.53 H new ATOM 0 HA VAL A 12 6.621 -16.443 -11.719 1.00 40.13 H new ATOM 0 HB VAL A 12 4.137 -16.304 -11.530 1.00 51.02 H new ATOM 0 HG11 VAL A 12 4.065 -15.599 -9.174 1.00 24.42 H new ATOM 0 HG12 VAL A 12 5.496 -16.598 -9.522 1.00 24.42 H new ATOM 0 HG13 VAL A 12 5.660 -14.833 -9.358 1.00 24.42 H new ATOM 0 HG21 VAL A 12 3.092 -14.157 -10.927 1.00 63.31 H new ATOM 0 HG22 VAL A 12 4.647 -13.332 -11.185 1.00 63.31 H new ATOM 0 HG23 VAL A 12 3.813 -14.107 -12.553 1.00 63.31 H new ATOM 204 N LEU A 13 6.618 -14.822 -14.238 1.00 23.02 N ATOM 205 CA LEU A 13 6.442 -14.739 -15.684 1.00 34.35 C ATOM 206 C LEU A 13 7.783 -14.843 -16.403 1.00 33.02 C ATOM 207 O LEU A 13 8.842 -14.801 -15.775 1.00 74.13 O ATOM 208 CB LEU A 13 5.749 -13.428 -16.058 1.00 41.13 C ATOM 209 CG LEU A 13 6.253 -12.174 -15.343 1.00 24.23 C ATOM 210 CD1 LEU A 13 7.486 -11.621 -16.040 1.00 65.12 C ATOM 211 CD2 LEU A 13 5.158 -11.120 -15.277 1.00 74.33 C ATOM 0 H LEU A 13 7.419 -14.301 -13.880 1.00 23.02 H new ATOM 0 HA LEU A 13 5.817 -15.575 -15.998 1.00 34.35 H new ATOM 0 HB2 LEU A 13 5.856 -13.277 -17.132 1.00 41.13 H new ATOM 0 HB3 LEU A 13 4.683 -13.533 -15.856 1.00 41.13 H new ATOM 0 HG LEU A 13 6.528 -12.447 -14.324 1.00 24.23 H new ATOM 0 HD11 LEU A 13 7.830 -10.729 -15.517 1.00 65.12 H new ATOM 0 HD12 LEU A 13 8.275 -12.373 -16.034 1.00 65.12 H new ATOM 0 HD13 LEU A 13 7.238 -11.365 -17.070 1.00 65.12 H new ATOM 0 HD21 LEU A 13 5.535 -10.235 -14.765 1.00 74.33 H new ATOM 0 HD22 LEU A 13 4.851 -10.851 -16.288 1.00 74.33 H new ATOM 0 HD23 LEU A 13 4.302 -11.518 -14.731 1.00 74.33 H new ATOM 223 N THR A 14 7.731 -14.977 -17.725 1.00 11.35 N ATOM 224 CA THR A 14 8.941 -15.085 -18.530 1.00 32.22 C ATOM 225 C THR A 14 9.746 -13.791 -18.490 1.00 32.34 C ATOM 226 O THR A 14 9.246 -12.733 -18.108 1.00 42.31 O ATOM 227 CB THR A 14 8.612 -15.426 -19.995 1.00 75.33 C ATOM 228 OG1 THR A 14 7.265 -15.045 -20.296 1.00 54.44 O ATOM 229 CG2 THR A 14 8.794 -16.913 -20.259 1.00 35.42 C ATOM 0 H THR A 14 6.864 -15.013 -18.260 1.00 11.35 H new ATOM 0 HA THR A 14 9.535 -15.892 -18.101 1.00 32.22 H new ATOM 0 HB THR A 14 9.298 -14.873 -20.636 1.00 75.33 H new ATOM 0 HG1 THR A 14 7.064 -15.264 -21.230 1.00 54.44 H new ATOM 0 HG21 THR A 14 8.556 -17.129 -21.300 1.00 35.42 H new ATOM 0 HG22 THR A 14 9.827 -17.195 -20.057 1.00 35.42 H new ATOM 0 HG23 THR A 14 8.129 -17.482 -19.609 1.00 35.42 H new ATOM 237 N PRO A 15 11.022 -13.875 -18.893 1.00 3.11 N ATOM 238 CA PRO A 15 11.923 -12.719 -18.913 1.00 43.22 C ATOM 239 C PRO A 15 11.546 -11.709 -19.992 1.00 2.24 C ATOM 240 O PRO A 15 11.750 -10.506 -19.827 1.00 3.33 O ATOM 241 CB PRO A 15 13.290 -13.339 -19.216 1.00 34.21 C ATOM 242 CG PRO A 15 12.979 -14.605 -19.938 1.00 43.44 C ATOM 243 CD PRO A 15 11.684 -15.104 -19.361 1.00 21.44 C ATOM 0 HA PRO A 15 11.891 -12.161 -17.977 1.00 43.22 H new ATOM 0 HB2 PRO A 15 13.900 -12.674 -19.827 1.00 34.21 H new ATOM 0 HB3 PRO A 15 13.849 -13.532 -18.300 1.00 34.21 H new ATOM 0 HG2 PRO A 15 12.887 -14.430 -21.010 1.00 43.44 H new ATOM 0 HG3 PRO A 15 13.775 -15.337 -19.802 1.00 43.44 H new ATOM 0 HD2 PRO A 15 11.085 -15.623 -20.109 1.00 21.44 H new ATOM 0 HD3 PRO A 15 11.852 -15.806 -18.544 1.00 21.44 H new ATOM 251 N ILE A 16 10.995 -12.205 -21.094 1.00 63.30 N ATOM 252 CA ILE A 16 10.589 -11.345 -22.198 1.00 75.22 C ATOM 253 C ILE A 16 9.333 -10.555 -21.846 1.00 1.44 C ATOM 254 O ILE A 16 9.166 -9.414 -22.275 1.00 54.13 O ATOM 255 CB ILE A 16 10.326 -12.159 -23.479 1.00 20.41 C ATOM 256 CG1 ILE A 16 11.637 -12.412 -24.226 1.00 70.32 C ATOM 257 CG2 ILE A 16 9.332 -11.434 -24.373 1.00 53.02 C ATOM 258 CD1 ILE A 16 11.834 -13.857 -24.628 1.00 24.30 C ATOM 0 H ILE A 16 10.819 -13.198 -21.246 1.00 63.30 H new ATOM 0 HA ILE A 16 11.412 -10.654 -22.378 1.00 75.22 H new ATOM 0 HB ILE A 16 9.897 -13.121 -23.199 1.00 20.41 H new ATOM 0 HG12 ILE A 16 11.663 -11.788 -25.119 1.00 70.32 H new ATOM 0 HG13 ILE A 16 12.471 -12.102 -23.596 1.00 70.32 H new ATOM 0 HG21 ILE A 16 9.157 -12.022 -25.274 1.00 53.02 H new ATOM 0 HG22 ILE A 16 8.392 -11.301 -23.838 1.00 53.02 H new ATOM 0 HG23 ILE A 16 9.734 -10.459 -24.649 1.00 53.02 H new ATOM 0 HD11 ILE A 16 12.783 -13.962 -25.153 1.00 24.30 H new ATOM 0 HD12 ILE A 16 11.840 -14.485 -23.737 1.00 24.30 H new ATOM 0 HD13 ILE A 16 11.020 -14.166 -25.284 1.00 24.30 H new ATOM 270 N GLU A 17 8.455 -11.169 -21.059 1.00 51.01 N ATOM 271 CA GLU A 17 7.215 -10.521 -20.648 1.00 32.31 C ATOM 272 C GLU A 17 7.473 -9.509 -19.535 1.00 74.14 C ATOM 273 O GLU A 17 6.848 -8.449 -19.488 1.00 75.43 O ATOM 274 CB GLU A 17 6.200 -11.565 -20.177 1.00 71.25 C ATOM 275 CG GLU A 17 5.019 -10.972 -19.428 1.00 1.52 C ATOM 276 CD GLU A 17 3.820 -11.900 -19.398 1.00 43.45 C ATOM 277 OE1 GLU A 17 3.149 -12.034 -20.443 1.00 64.23 O ATOM 278 OE2 GLU A 17 3.553 -12.491 -18.332 1.00 12.33 O ATOM 0 H GLU A 17 8.579 -12.113 -20.694 1.00 51.01 H new ATOM 0 HA GLU A 17 6.808 -9.992 -21.510 1.00 32.31 H new ATOM 0 HB2 GLU A 17 5.831 -12.116 -21.042 1.00 71.25 H new ATOM 0 HB3 GLU A 17 6.704 -12.284 -19.532 1.00 71.25 H new ATOM 0 HG2 GLU A 17 5.321 -10.741 -18.406 1.00 1.52 H new ATOM 0 HG3 GLU A 17 4.733 -10.030 -19.896 1.00 1.52 H new ATOM 285 N TYR A 18 8.397 -9.844 -18.642 1.00 13.12 N ATOM 286 CA TYR A 18 8.736 -8.967 -17.528 1.00 13.34 C ATOM 287 C TYR A 18 9.155 -7.588 -18.028 1.00 4.11 C ATOM 288 O TYR A 18 8.826 -6.569 -17.421 1.00 73.34 O ATOM 289 CB TYR A 18 9.859 -9.581 -16.691 1.00 33.54 C ATOM 290 CG TYR A 18 10.958 -8.604 -16.341 1.00 11.12 C ATOM 291 CD1 TYR A 18 12.198 -8.671 -16.963 1.00 63.35 C ATOM 292 CD2 TYR A 18 10.757 -7.614 -15.387 1.00 53.33 C ATOM 293 CE1 TYR A 18 13.206 -7.781 -16.647 1.00 11.22 C ATOM 294 CE2 TYR A 18 11.758 -6.718 -15.065 1.00 70.13 C ATOM 295 CZ TYR A 18 12.981 -6.806 -15.698 1.00 13.25 C ATOM 296 OH TYR A 18 13.981 -5.916 -15.379 1.00 21.45 O ATOM 0 H TYR A 18 8.925 -10.717 -18.668 1.00 13.12 H new ATOM 0 HA TYR A 18 7.848 -8.854 -16.905 1.00 13.34 H new ATOM 0 HB2 TYR A 18 9.436 -9.984 -15.771 1.00 33.54 H new ATOM 0 HB3 TYR A 18 10.291 -10.420 -17.237 1.00 33.54 H new ATOM 0 HD1 TYR A 18 12.377 -9.433 -17.707 1.00 63.35 H new ATOM 0 HD2 TYR A 18 9.802 -7.544 -14.888 1.00 53.33 H new ATOM 0 HE1 TYR A 18 14.164 -7.848 -17.140 1.00 11.22 H new ATOM 0 HE2 TYR A 18 11.584 -5.953 -14.322 1.00 70.13 H new ATOM 0 HH TYR A 18 13.958 -5.161 -16.003 1.00 21.45 H new ATOM 306 N GLU A 19 9.885 -7.566 -19.139 1.00 53.52 N ATOM 307 CA GLU A 19 10.350 -6.312 -19.722 1.00 30.34 C ATOM 308 C GLU A 19 9.185 -5.355 -19.955 1.00 73.11 C ATOM 309 O GLU A 19 9.326 -4.140 -19.810 1.00 33.42 O ATOM 310 CB GLU A 19 11.079 -6.577 -21.041 1.00 1.24 C ATOM 311 CG GLU A 19 11.531 -5.312 -21.751 1.00 14.22 C ATOM 312 CD GLU A 19 11.038 -5.239 -23.183 1.00 32.20 C ATOM 313 OE1 GLU A 19 11.883 -5.128 -24.096 1.00 22.13 O ATOM 314 OE2 GLU A 19 9.808 -5.293 -23.391 1.00 71.33 O ATOM 0 H GLU A 19 10.167 -8.401 -19.653 1.00 53.52 H new ATOM 0 HA GLU A 19 11.042 -5.849 -19.019 1.00 30.34 H new ATOM 0 HB2 GLU A 19 11.949 -7.205 -20.846 1.00 1.24 H new ATOM 0 HB3 GLU A 19 10.421 -7.140 -21.703 1.00 1.24 H new ATOM 0 HG2 GLU A 19 11.170 -4.443 -21.202 1.00 14.22 H new ATOM 0 HG3 GLU A 19 12.620 -5.264 -21.743 1.00 14.22 H new ATOM 321 N HIS A 20 8.033 -5.911 -20.319 1.00 23.34 N ATOM 322 CA HIS A 20 6.843 -5.108 -20.573 1.00 12.15 C ATOM 323 C HIS A 20 6.062 -4.871 -19.283 1.00 40.03 C ATOM 324 O HIS A 20 5.332 -3.887 -19.160 1.00 32.30 O ATOM 325 CB HIS A 20 5.949 -5.795 -21.605 1.00 34.10 C ATOM 326 CG HIS A 20 6.252 -5.400 -23.018 1.00 20.45 C ATOM 327 ND1 HIS A 20 5.762 -4.250 -23.599 1.00 62.13 N ATOM 328 CD2 HIS A 20 7.002 -6.010 -23.965 1.00 50.34 C ATOM 329 CE1 HIS A 20 6.196 -4.170 -24.844 1.00 43.24 C ATOM 330 NE2 HIS A 20 6.951 -5.225 -25.091 1.00 61.24 N ATOM 0 H HIS A 20 7.899 -6.914 -20.444 1.00 23.34 H new ATOM 0 HA HIS A 20 7.163 -4.143 -20.966 1.00 12.15 H new ATOM 0 HB2 HIS A 20 6.059 -6.875 -21.507 1.00 34.10 H new ATOM 0 HB3 HIS A 20 4.908 -5.559 -21.386 1.00 34.10 H new ATOM 0 HD2 HIS A 20 7.540 -6.940 -23.856 1.00 50.34 H new ATOM 0 HE1 HIS A 20 5.972 -3.377 -25.541 1.00 43.24 H new ATOM 0 HE2 HIS A 20 7.420 -5.425 -25.974 1.00 61.24 H new ATOM 338 N TYR A 21 6.220 -5.778 -18.326 1.00 65.54 N ATOM 339 CA TYR A 21 5.528 -5.670 -17.048 1.00 10.12 C ATOM 340 C TYR A 21 5.820 -4.328 -16.382 1.00 73.45 C ATOM 341 O TYR A 21 4.979 -3.779 -15.670 1.00 71.32 O ATOM 342 CB TYR A 21 5.944 -6.813 -16.120 1.00 54.12 C ATOM 343 CG TYR A 21 6.103 -6.394 -14.676 1.00 52.53 C ATOM 344 CD1 TYR A 21 5.043 -6.492 -13.783 1.00 52.22 C ATOM 345 CD2 TYR A 21 7.312 -5.898 -14.205 1.00 63.23 C ATOM 346 CE1 TYR A 21 5.183 -6.109 -12.463 1.00 62.21 C ATOM 347 CE2 TYR A 21 7.462 -5.515 -12.887 1.00 2.33 C ATOM 348 CZ TYR A 21 6.395 -5.622 -12.020 1.00 12.24 C ATOM 349 OH TYR A 21 6.540 -5.239 -10.706 1.00 33.53 O ATOM 0 H TYR A 21 6.822 -6.597 -18.411 1.00 65.54 H new ATOM 0 HA TYR A 21 4.457 -5.736 -17.238 1.00 10.12 H new ATOM 0 HB2 TYR A 21 5.200 -7.607 -16.179 1.00 54.12 H new ATOM 0 HB3 TYR A 21 6.886 -7.232 -16.474 1.00 54.12 H new ATOM 0 HD1 TYR A 21 4.093 -6.874 -14.127 1.00 52.22 H new ATOM 0 HD2 TYR A 21 8.149 -5.810 -14.882 1.00 63.23 H new ATOM 0 HE1 TYR A 21 4.349 -6.190 -11.782 1.00 62.21 H new ATOM 0 HE2 TYR A 21 8.410 -5.134 -12.537 1.00 2.33 H new ATOM 0 HH TYR A 21 7.242 -5.777 -10.284 1.00 33.53 H new ATOM 359 N VAL A 22 7.018 -3.805 -16.621 1.00 22.21 N ATOM 360 CA VAL A 22 7.422 -2.527 -16.047 1.00 63.13 C ATOM 361 C VAL A 22 6.972 -1.364 -16.924 1.00 61.23 C ATOM 362 O VAL A 22 6.846 -0.232 -16.457 1.00 71.03 O ATOM 363 CB VAL A 22 8.949 -2.454 -15.860 1.00 44.42 C ATOM 364 CG1 VAL A 22 9.368 -1.055 -15.433 1.00 65.12 C ATOM 365 CG2 VAL A 22 9.412 -3.490 -14.848 1.00 22.33 C ATOM 0 H VAL A 22 7.726 -4.246 -17.208 1.00 22.21 H new ATOM 0 HA VAL A 22 6.940 -2.451 -15.072 1.00 63.13 H new ATOM 0 HB VAL A 22 9.426 -2.675 -16.815 1.00 44.42 H new ATOM 0 HG11 VAL A 22 10.450 -1.022 -15.306 1.00 65.12 H new ATOM 0 HG12 VAL A 22 9.071 -0.337 -16.197 1.00 65.12 H new ATOM 0 HG13 VAL A 22 8.884 -0.802 -14.490 1.00 65.12 H new ATOM 0 HG21 VAL A 22 10.493 -3.424 -14.729 1.00 22.33 H new ATOM 0 HG22 VAL A 22 8.929 -3.303 -13.889 1.00 22.33 H new ATOM 0 HG23 VAL A 22 9.146 -4.487 -15.200 1.00 22.33 H new ATOM 375 N LYS A 23 6.730 -1.651 -18.199 1.00 44.20 N ATOM 376 CA LYS A 23 6.292 -0.630 -19.143 1.00 60.14 C ATOM 377 C LYS A 23 4.939 -0.057 -18.736 1.00 15.13 C ATOM 378 O LYS A 23 4.685 1.138 -18.895 1.00 64.43 O ATOM 379 CB LYS A 23 6.206 -1.215 -20.555 1.00 33.21 C ATOM 380 CG LYS A 23 7.406 -0.884 -21.425 1.00 53.21 C ATOM 381 CD LYS A 23 8.705 -1.328 -20.775 1.00 45.41 C ATOM 382 CE LYS A 23 9.617 -2.027 -21.772 1.00 51.31 C ATOM 383 NZ LYS A 23 11.046 -1.961 -21.358 1.00 72.00 N ATOM 0 H LYS A 23 6.830 -2.583 -18.602 1.00 44.20 H new ATOM 0 HA LYS A 23 7.026 0.176 -19.134 1.00 60.14 H new ATOM 0 HB2 LYS A 23 6.106 -2.298 -20.485 1.00 33.21 H new ATOM 0 HB3 LYS A 23 5.303 -0.843 -21.039 1.00 33.21 H new ATOM 0 HG2 LYS A 23 7.299 -1.370 -22.395 1.00 53.21 H new ATOM 0 HG3 LYS A 23 7.438 0.190 -21.609 1.00 53.21 H new ATOM 0 HD2 LYS A 23 9.218 -0.462 -20.356 1.00 45.41 H new ATOM 0 HD3 LYS A 23 8.487 -2.001 -19.946 1.00 45.41 H new ATOM 0 HE2 LYS A 23 9.315 -3.070 -21.871 1.00 51.31 H new ATOM 0 HE3 LYS A 23 9.502 -1.567 -22.754 1.00 51.31 H new ATOM 0 HZ1 LYS A 23 11.633 -2.463 -22.055 1.00 72.00 H new ATOM 0 HZ2 LYS A 23 11.346 -0.967 -21.305 1.00 72.00 H new ATOM 0 HZ3 LYS A 23 11.158 -2.407 -20.425 1.00 72.00 H new ATOM 397 N HIS A 24 4.072 -0.916 -18.207 1.00 41.44 N ATOM 398 CA HIS A 24 2.745 -0.493 -17.775 1.00 33.54 C ATOM 399 C HIS A 24 2.819 0.262 -16.451 1.00 45.23 C ATOM 400 O HIS A 24 2.058 1.202 -16.217 1.00 44.02 O ATOM 401 CB HIS A 24 1.822 -1.705 -17.632 1.00 45.33 C ATOM 402 CG HIS A 24 0.796 -1.552 -16.552 1.00 70.33 C ATOM 403 ND1 HIS A 24 -0.105 -0.509 -16.512 1.00 61.11 N ATOM 404 CD2 HIS A 24 0.529 -2.320 -15.470 1.00 4.33 C ATOM 405 CE1 HIS A 24 -0.880 -0.640 -15.450 1.00 71.55 C ATOM 406 NE2 HIS A 24 -0.516 -1.732 -14.801 1.00 51.42 N ATOM 0 H HIS A 24 4.265 -1.908 -18.068 1.00 41.44 H new ATOM 0 HA HIS A 24 2.340 0.177 -18.533 1.00 33.54 H new ATOM 0 HB2 HIS A 24 1.315 -1.879 -18.581 1.00 45.33 H new ATOM 0 HB3 HIS A 24 2.426 -2.589 -17.426 1.00 45.33 H new ATOM 0 HD2 HIS A 24 1.042 -3.227 -15.186 1.00 4.33 H new ATOM 0 HE1 HIS A 24 -1.675 0.031 -15.161 1.00 71.55 H new ATOM 0 HE2 HIS A 24 -0.942 -2.081 -13.943 1.00 51.42 H new ATOM 414 N LEU A 25 3.740 -0.155 -15.589 1.00 0.50 N ATOM 415 CA LEU A 25 3.914 0.483 -14.288 1.00 71.52 C ATOM 416 C LEU A 25 4.081 1.991 -14.439 1.00 1.24 C ATOM 417 O LEU A 25 3.457 2.770 -13.718 1.00 53.44 O ATOM 418 CB LEU A 25 5.128 -0.107 -13.568 1.00 34.23 C ATOM 419 CG LEU A 25 4.865 -1.352 -12.720 1.00 21.25 C ATOM 420 CD1 LEU A 25 3.679 -2.131 -13.267 1.00 50.30 C ATOM 421 CD2 LEU A 25 6.105 -2.233 -12.667 1.00 0.20 C ATOM 0 H LEU A 25 4.377 -0.931 -15.767 1.00 0.50 H new ATOM 0 HA LEU A 25 3.019 0.293 -13.695 1.00 71.52 H new ATOM 0 HB2 LEU A 25 5.884 -0.353 -14.314 1.00 34.23 H new ATOM 0 HB3 LEU A 25 5.554 0.663 -12.925 1.00 34.23 H new ATOM 0 HG LEU A 25 4.626 -1.033 -11.706 1.00 21.25 H new ATOM 0 HD11 LEU A 25 3.508 -3.013 -12.650 1.00 50.30 H new ATOM 0 HD12 LEU A 25 2.791 -1.500 -13.252 1.00 50.30 H new ATOM 0 HD13 LEU A 25 3.888 -2.439 -14.291 1.00 50.30 H new ATOM 0 HD21 LEU A 25 5.900 -3.114 -12.059 1.00 0.20 H new ATOM 0 HD22 LEU A 25 6.374 -2.543 -13.677 1.00 0.20 H new ATOM 0 HD23 LEU A 25 6.930 -1.673 -12.227 1.00 0.20 H new ATOM 433 N PHE A 26 4.926 2.397 -15.381 1.00 22.44 N ATOM 434 CA PHE A 26 5.175 3.812 -15.627 1.00 14.31 C ATOM 435 C PHE A 26 3.864 4.590 -15.697 1.00 51.32 C ATOM 436 O PHE A 26 3.805 5.763 -15.327 1.00 40.01 O ATOM 437 CB PHE A 26 5.960 3.995 -16.927 1.00 52.34 C ATOM 438 CG PHE A 26 7.288 3.294 -16.930 1.00 33.52 C ATOM 439 CD1 PHE A 26 7.568 2.316 -17.871 1.00 10.11 C ATOM 440 CD2 PHE A 26 8.256 3.611 -15.990 1.00 75.14 C ATOM 441 CE1 PHE A 26 8.789 1.669 -17.876 1.00 61.51 C ATOM 442 CE2 PHE A 26 9.479 2.967 -15.991 1.00 15.11 C ATOM 443 CZ PHE A 26 9.745 1.994 -16.934 1.00 62.11 C ATOM 0 H PHE A 26 5.450 1.765 -15.987 1.00 22.44 H new ATOM 0 HA PHE A 26 5.765 4.202 -14.797 1.00 14.31 H new ATOM 0 HB2 PHE A 26 5.361 3.624 -17.759 1.00 52.34 H new ATOM 0 HB3 PHE A 26 6.120 5.059 -17.099 1.00 52.34 H new ATOM 0 HD1 PHE A 26 6.823 2.056 -18.609 1.00 10.11 H new ATOM 0 HD2 PHE A 26 8.052 4.370 -15.249 1.00 75.14 H new ATOM 0 HE1 PHE A 26 8.995 0.910 -18.616 1.00 61.51 H new ATOM 0 HE2 PHE A 26 10.226 3.225 -15.255 1.00 15.11 H new ATOM 0 HZ PHE A 26 10.699 1.488 -16.935 1.00 62.11 H new ATOM 453 N ASP A 27 2.815 3.929 -16.175 1.00 45.21 N ATOM 454 CA ASP A 27 1.505 4.557 -16.294 1.00 52.31 C ATOM 455 C ASP A 27 1.123 5.268 -14.999 1.00 61.42 C ATOM 456 O ASP A 27 0.739 6.438 -15.012 1.00 30.53 O ATOM 457 CB ASP A 27 0.445 3.513 -16.649 1.00 23.32 C ATOM 458 CG ASP A 27 -0.893 4.138 -16.989 1.00 12.12 C ATOM 459 OD1 ASP A 27 -1.245 4.172 -18.187 1.00 14.33 O ATOM 460 OD2 ASP A 27 -1.589 4.593 -16.057 1.00 70.40 O ATOM 0 H ASP A 27 2.847 2.958 -16.486 1.00 45.21 H new ATOM 0 HA ASP A 27 1.556 5.297 -17.092 1.00 52.31 H new ATOM 0 HB2 ASP A 27 0.792 2.921 -17.496 1.00 23.32 H new ATOM 0 HB3 ASP A 27 0.320 2.827 -15.811 1.00 23.32 H new ATOM 465 N ILE A 28 1.230 4.553 -13.884 1.00 64.34 N ATOM 466 CA ILE A 28 0.896 5.115 -12.582 1.00 24.03 C ATOM 467 C ILE A 28 2.151 5.550 -11.833 1.00 4.03 C ATOM 468 O ILE A 28 2.113 6.472 -11.019 1.00 22.10 O ATOM 469 CB ILE A 28 0.119 4.106 -11.716 1.00 0.23 C ATOM 470 CG1 ILE A 28 1.060 3.021 -11.189 1.00 63.25 C ATOM 471 CG2 ILE A 28 -1.018 3.487 -12.515 1.00 43.22 C ATOM 472 CD1 ILE A 28 0.352 1.926 -10.423 1.00 14.10 C ATOM 0 H ILE A 28 1.545 3.583 -13.857 1.00 64.34 H new ATOM 0 HA ILE A 28 0.265 5.985 -12.766 1.00 24.03 H new ATOM 0 HB ILE A 28 -0.308 4.635 -10.864 1.00 0.23 H new ATOM 0 HG12 ILE A 28 1.596 2.578 -12.028 1.00 63.25 H new ATOM 0 HG13 ILE A 28 1.806 3.482 -10.542 1.00 63.25 H new ATOM 0 HG21 ILE A 28 -1.558 2.776 -11.889 1.00 43.22 H new ATOM 0 HG22 ILE A 28 -1.700 4.271 -12.845 1.00 43.22 H new ATOM 0 HG23 ILE A 28 -0.612 2.970 -13.384 1.00 43.22 H new ATOM 0 HD11 ILE A 28 1.081 1.192 -10.080 1.00 14.10 H new ATOM 0 HD12 ILE A 28 -0.162 2.357 -9.563 1.00 14.10 H new ATOM 0 HD13 ILE A 28 -0.375 1.439 -11.073 1.00 14.10 H new ATOM 484 N GLY A 29 3.265 4.880 -12.115 1.00 52.10 N ATOM 485 CA GLY A 29 4.517 5.213 -11.461 1.00 32.11 C ATOM 486 C GLY A 29 4.863 4.247 -10.345 1.00 73.12 C ATOM 487 O GLY A 29 5.582 4.600 -9.411 1.00 53.12 O ATOM 0 H GLY A 29 3.322 4.113 -12.785 1.00 52.10 H new ATOM 0 HA2 GLY A 29 5.320 5.214 -12.199 1.00 32.11 H new ATOM 0 HA3 GLY A 29 4.455 6.223 -11.057 1.00 32.11 H new ATOM 491 N GLU A 30 4.348 3.025 -10.442 1.00 22.13 N ATOM 492 CA GLU A 30 4.606 2.006 -9.430 1.00 55.53 C ATOM 493 C GLU A 30 6.104 1.761 -9.275 1.00 35.43 C ATOM 494 O GLU A 30 6.685 2.051 -8.229 1.00 23.00 O ATOM 495 CB GLU A 30 3.899 0.700 -9.799 1.00 13.34 C ATOM 496 CG GLU A 30 2.977 0.179 -8.709 1.00 71.00 C ATOM 497 CD GLU A 30 2.084 -0.948 -9.190 1.00 55.24 C ATOM 498 OE1 GLU A 30 1.467 -1.621 -8.338 1.00 1.22 O ATOM 499 OE2 GLU A 30 2.001 -1.157 -10.419 1.00 11.23 O ATOM 0 H GLU A 30 3.751 2.717 -11.209 1.00 22.13 H new ATOM 0 HA GLU A 30 4.214 2.366 -8.479 1.00 55.53 H new ATOM 0 HB2 GLU A 30 3.320 0.854 -10.710 1.00 13.34 H new ATOM 0 HB3 GLU A 30 4.649 -0.059 -10.023 1.00 13.34 H new ATOM 0 HG2 GLU A 30 3.576 -0.171 -7.868 1.00 71.00 H new ATOM 0 HG3 GLU A 30 2.357 0.997 -8.341 1.00 71.00 H new ATOM 506 N ILE A 31 6.721 1.223 -10.322 1.00 13.45 N ATOM 507 CA ILE A 31 8.150 0.939 -10.302 1.00 22.24 C ATOM 508 C ILE A 31 8.908 1.865 -11.246 1.00 43.14 C ATOM 509 O ILE A 31 8.409 2.229 -12.312 1.00 33.33 O ATOM 510 CB ILE A 31 8.439 -0.523 -10.693 1.00 13.35 C ATOM 511 CG1 ILE A 31 7.679 -1.479 -9.771 1.00 61.42 C ATOM 512 CG2 ILE A 31 9.933 -0.800 -10.637 1.00 65.53 C ATOM 513 CD1 ILE A 31 8.115 -1.399 -8.325 1.00 10.01 C ATOM 0 H ILE A 31 6.254 0.975 -11.194 1.00 13.45 H new ATOM 0 HA ILE A 31 8.491 1.108 -9.280 1.00 22.24 H new ATOM 0 HB ILE A 31 8.098 -0.686 -11.715 1.00 13.35 H new ATOM 0 HG12 ILE A 31 6.613 -1.260 -9.833 1.00 61.42 H new ATOM 0 HG13 ILE A 31 7.816 -2.500 -10.127 1.00 61.42 H new ATOM 0 HG21 ILE A 31 10.122 -1.837 -10.916 1.00 65.53 H new ATOM 0 HG22 ILE A 31 10.452 -0.138 -11.330 1.00 65.53 H new ATOM 0 HG23 ILE A 31 10.298 -0.624 -9.625 1.00 65.53 H new ATOM 0 HD11 ILE A 31 7.534 -2.104 -7.730 1.00 10.01 H new ATOM 0 HD12 ILE A 31 9.174 -1.647 -8.250 1.00 10.01 H new ATOM 0 HD13 ILE A 31 7.952 -0.388 -7.951 1.00 10.01 H new ATOM 525 N THR A 32 10.120 2.243 -10.850 1.00 53.21 N ATOM 526 CA THR A 32 10.948 3.126 -11.661 1.00 41.40 C ATOM 527 C THR A 32 11.862 2.329 -12.584 1.00 62.11 C ATOM 528 O THR A 32 12.065 1.130 -12.391 1.00 35.14 O ATOM 529 CB THR A 32 11.808 4.054 -10.782 1.00 10.10 C ATOM 530 OG1 THR A 32 12.815 3.293 -10.106 1.00 43.31 O ATOM 531 CG2 THR A 32 10.947 4.784 -9.762 1.00 41.21 C ATOM 0 H THR A 32 10.549 1.951 -9.972 1.00 53.21 H new ATOM 0 HA THR A 32 10.269 3.732 -12.261 1.00 41.40 H new ATOM 0 HB THR A 32 12.283 4.792 -11.428 1.00 10.10 H new ATOM 0 HG1 THR A 32 13.359 3.890 -9.551 1.00 43.31 H new ATOM 0 HG21 THR A 32 11.576 5.433 -9.153 1.00 41.21 H new ATOM 0 HG22 THR A 32 10.200 5.385 -10.280 1.00 41.21 H new ATOM 0 HG23 THR A 32 10.447 4.058 -9.121 1.00 41.21 H new ATOM 539 N LYS A 33 12.414 3.001 -13.589 1.00 15.54 N ATOM 540 CA LYS A 33 13.309 2.356 -14.542 1.00 13.52 C ATOM 541 C LYS A 33 14.475 1.684 -13.824 1.00 51.42 C ATOM 542 O LYS A 33 15.002 0.675 -14.290 1.00 25.13 O ATOM 543 CB LYS A 33 13.838 3.380 -15.549 1.00 74.02 C ATOM 544 CG LYS A 33 12.827 3.761 -16.616 1.00 55.45 C ATOM 545 CD LYS A 33 12.009 4.973 -16.202 1.00 54.11 C ATOM 546 CE LYS A 33 12.889 6.197 -16.000 1.00 53.12 C ATOM 547 NZ LYS A 33 12.403 7.365 -16.786 1.00 10.33 N ATOM 0 H LYS A 33 12.257 3.993 -13.764 1.00 15.54 H new ATOM 0 HA LYS A 33 12.743 1.591 -15.074 1.00 13.52 H new ATOM 0 HB2 LYS A 33 14.145 4.279 -15.014 1.00 74.02 H new ATOM 0 HB3 LYS A 33 14.728 2.976 -16.031 1.00 74.02 H new ATOM 0 HG2 LYS A 33 13.346 3.973 -17.551 1.00 55.45 H new ATOM 0 HG3 LYS A 33 12.161 2.919 -16.805 1.00 55.45 H new ATOM 0 HD2 LYS A 33 11.259 5.185 -16.964 1.00 54.11 H new ATOM 0 HD3 LYS A 33 11.472 4.753 -15.279 1.00 54.11 H new ATOM 0 HE2 LYS A 33 12.913 6.456 -14.942 1.00 53.12 H new ATOM 0 HE3 LYS A 33 13.912 5.962 -16.294 1.00 53.12 H new ATOM 0 HZ1 LYS A 33 13.029 8.179 -16.621 1.00 10.33 H new ATOM 0 HZ2 LYS A 33 12.404 7.127 -17.798 1.00 10.33 H new ATOM 0 HZ3 LYS A 33 11.436 7.606 -16.488 1.00 10.33 H new ATOM 561 N GLU A 34 14.870 2.251 -12.688 1.00 65.43 N ATOM 562 CA GLU A 34 15.974 1.704 -11.907 1.00 51.41 C ATOM 563 C GLU A 34 15.817 0.198 -11.724 1.00 22.52 C ATOM 564 O GLU A 34 16.801 -0.543 -11.708 1.00 63.20 O ATOM 565 CB GLU A 34 16.050 2.390 -10.541 1.00 53.23 C ATOM 566 CG GLU A 34 16.220 3.898 -10.626 1.00 24.41 C ATOM 567 CD GLU A 34 17.115 4.446 -9.531 1.00 35.23 C ATOM 568 OE1 GLU A 34 16.831 4.177 -8.344 1.00 42.14 O ATOM 569 OE2 GLU A 34 18.097 5.143 -9.859 1.00 53.24 O ATOM 0 H GLU A 34 14.443 3.087 -12.289 1.00 65.43 H new ATOM 0 HA GLU A 34 16.899 1.892 -12.452 1.00 51.41 H new ATOM 0 HB2 GLU A 34 15.142 2.166 -9.980 1.00 53.23 H new ATOM 0 HB3 GLU A 34 16.884 1.970 -9.979 1.00 53.23 H new ATOM 0 HG2 GLU A 34 16.640 4.159 -11.598 1.00 24.41 H new ATOM 0 HG3 GLU A 34 15.242 4.374 -10.563 1.00 24.41 H new ATOM 576 N LEU A 35 14.574 -0.249 -11.585 1.00 31.21 N ATOM 577 CA LEU A 35 14.287 -1.668 -11.402 1.00 13.21 C ATOM 578 C LEU A 35 14.278 -2.399 -12.741 1.00 13.43 C ATOM 579 O LEU A 35 14.903 -3.449 -12.891 1.00 1.44 O ATOM 580 CB LEU A 35 12.940 -1.849 -10.700 1.00 32.11 C ATOM 581 CG LEU A 35 12.974 -2.592 -9.364 1.00 11.13 C ATOM 582 CD1 LEU A 35 13.683 -1.758 -8.308 1.00 32.34 C ATOM 583 CD2 LEU A 35 11.564 -2.942 -8.912 1.00 14.53 C ATOM 0 H LEU A 35 13.749 0.350 -11.595 1.00 31.21 H new ATOM 0 HA LEU A 35 15.074 -2.096 -10.781 1.00 13.21 H new ATOM 0 HB2 LEU A 35 12.504 -0.864 -10.534 1.00 32.11 H new ATOM 0 HB3 LEU A 35 12.271 -2.384 -11.374 1.00 32.11 H new ATOM 0 HG LEU A 35 13.531 -3.519 -9.500 1.00 11.13 H new ATOM 0 HD11 LEU A 35 13.698 -2.302 -7.364 1.00 32.34 H new ATOM 0 HD12 LEU A 35 14.706 -1.559 -8.628 1.00 32.34 H new ATOM 0 HD13 LEU A 35 13.154 -0.814 -8.174 1.00 32.34 H new ATOM 0 HD21 LEU A 35 11.608 -3.470 -7.960 1.00 14.53 H new ATOM 0 HD22 LEU A 35 10.982 -2.028 -8.793 1.00 14.53 H new ATOM 0 HD23 LEU A 35 11.090 -3.579 -9.659 1.00 14.53 H new ATOM 595 N TYR A 36 13.567 -1.836 -13.711 1.00 53.42 N ATOM 596 CA TYR A 36 13.476 -2.434 -15.038 1.00 2.31 C ATOM 597 C TYR A 36 14.864 -2.740 -15.593 1.00 53.13 C ATOM 598 O TYR A 36 15.062 -3.742 -16.282 1.00 14.44 O ATOM 599 CB TYR A 36 12.728 -1.500 -15.991 1.00 73.31 C ATOM 600 CG TYR A 36 13.334 -1.434 -17.375 1.00 23.45 C ATOM 601 CD1 TYR A 36 13.971 -0.283 -17.821 1.00 52.30 C ATOM 602 CD2 TYR A 36 13.270 -2.523 -18.235 1.00 41.04 C ATOM 603 CE1 TYR A 36 14.526 -0.218 -19.084 1.00 52.54 C ATOM 604 CE2 TYR A 36 13.824 -2.467 -19.500 1.00 34.22 C ATOM 605 CZ TYR A 36 14.450 -1.312 -19.920 1.00 21.42 C ATOM 606 OH TYR A 36 15.001 -1.252 -21.179 1.00 65.42 O ATOM 0 H TYR A 36 13.045 -0.966 -13.604 1.00 53.42 H new ATOM 0 HA TYR A 36 12.925 -3.370 -14.950 1.00 2.31 H new ATOM 0 HB2 TYR A 36 11.693 -1.831 -16.072 1.00 73.31 H new ATOM 0 HB3 TYR A 36 12.709 -0.497 -15.564 1.00 73.31 H new ATOM 0 HD1 TYR A 36 14.033 0.576 -17.169 1.00 52.30 H new ATOM 0 HD2 TYR A 36 12.779 -3.428 -17.910 1.00 41.04 H new ATOM 0 HE1 TYR A 36 15.017 0.685 -19.415 1.00 52.54 H new ATOM 0 HE2 TYR A 36 13.767 -3.323 -20.156 1.00 34.22 H new ATOM 0 HH TYR A 36 14.862 -2.107 -21.638 1.00 65.42 H new ATOM 616 N ILE A 37 15.821 -1.870 -15.288 1.00 71.34 N ATOM 617 CA ILE A 37 17.190 -2.048 -15.755 1.00 4.32 C ATOM 618 C ILE A 37 17.951 -3.026 -14.866 1.00 44.23 C ATOM 619 O ILE A 37 18.513 -4.009 -15.348 1.00 51.12 O ATOM 620 CB ILE A 37 17.950 -0.709 -15.793 1.00 41.51 C ATOM 621 CG1 ILE A 37 17.419 0.172 -16.926 1.00 62.34 C ATOM 622 CG2 ILE A 37 19.443 -0.951 -15.958 1.00 51.02 C ATOM 623 CD1 ILE A 37 16.776 1.453 -16.445 1.00 52.43 C ATOM 0 H ILE A 37 15.674 -1.036 -14.720 1.00 71.34 H new ATOM 0 HA ILE A 37 17.129 -2.451 -16.766 1.00 4.32 H new ATOM 0 HB ILE A 37 17.789 -0.190 -14.848 1.00 41.51 H new ATOM 0 HG12 ILE A 37 18.240 0.418 -17.599 1.00 62.34 H new ATOM 0 HG13 ILE A 37 16.691 -0.395 -17.505 1.00 62.34 H new ATOM 0 HG21 ILE A 37 19.966 0.005 -15.983 1.00 51.02 H new ATOM 0 HG22 ILE A 37 19.810 -1.544 -15.120 1.00 51.02 H new ATOM 0 HG23 ILE A 37 19.624 -1.488 -16.889 1.00 51.02 H new ATOM 0 HD11 ILE A 37 16.423 2.027 -17.302 1.00 52.43 H new ATOM 0 HD12 ILE A 37 15.934 1.216 -15.795 1.00 52.43 H new ATOM 0 HD13 ILE A 37 17.507 2.041 -15.891 1.00 52.43 H new ATOM 635 N GLU A 38 17.964 -2.749 -13.566 1.00 33.30 N ATOM 636 CA GLU A 38 18.655 -3.606 -12.610 1.00 21.20 C ATOM 637 C GLU A 38 18.221 -5.060 -12.770 1.00 30.45 C ATOM 638 O GLU A 38 19.044 -5.942 -13.018 1.00 22.41 O ATOM 639 CB GLU A 38 18.383 -3.135 -11.180 1.00 23.33 C ATOM 640 CG GLU A 38 19.120 -3.941 -10.123 1.00 62.32 C ATOM 641 CD GLU A 38 19.746 -3.067 -9.054 1.00 22.10 C ATOM 642 OE1 GLU A 38 19.051 -2.162 -8.546 1.00 60.23 O ATOM 643 OE2 GLU A 38 20.931 -3.287 -8.725 1.00 75.32 O ATOM 0 H GLU A 38 17.504 -1.939 -13.151 1.00 33.30 H new ATOM 0 HA GLU A 38 19.725 -3.541 -12.809 1.00 21.20 H new ATOM 0 HB2 GLU A 38 18.669 -2.087 -11.091 1.00 23.33 H new ATOM 0 HB3 GLU A 38 17.312 -3.190 -10.986 1.00 23.33 H new ATOM 0 HG2 GLU A 38 18.426 -4.640 -9.655 1.00 62.32 H new ATOM 0 HG3 GLU A 38 19.898 -4.536 -10.602 1.00 62.32 H new ATOM 650 N LEU A 39 16.923 -5.303 -12.625 1.00 20.25 N ATOM 651 CA LEU A 39 16.378 -6.650 -12.752 1.00 32.42 C ATOM 652 C LEU A 39 16.774 -7.274 -14.086 1.00 23.51 C ATOM 653 O LEU A 39 17.044 -8.473 -14.166 1.00 40.23 O ATOM 654 CB LEU A 39 14.854 -6.619 -12.623 1.00 71.31 C ATOM 655 CG LEU A 39 14.299 -6.681 -11.199 1.00 42.15 C ATOM 656 CD1 LEU A 39 14.480 -8.073 -10.616 1.00 25.53 C ATOM 657 CD2 LEU A 39 14.974 -5.639 -10.319 1.00 32.43 C ATOM 0 H LEU A 39 16.228 -4.585 -12.419 1.00 20.25 H new ATOM 0 HA LEU A 39 16.792 -7.260 -11.949 1.00 32.42 H new ATOM 0 HB2 LEU A 39 14.488 -5.707 -13.095 1.00 71.31 H new ATOM 0 HB3 LEU A 39 14.445 -7.456 -13.188 1.00 71.31 H new ATOM 0 HG LEU A 39 13.232 -6.461 -11.235 1.00 42.15 H new ATOM 0 HD11 LEU A 39 14.079 -8.098 -9.603 1.00 25.53 H new ATOM 0 HD12 LEU A 39 13.950 -8.798 -11.234 1.00 25.53 H new ATOM 0 HD13 LEU A 39 15.541 -8.323 -10.593 1.00 25.53 H new ATOM 0 HD21 LEU A 39 14.567 -5.697 -9.309 1.00 32.43 H new ATOM 0 HD22 LEU A 39 16.047 -5.828 -10.289 1.00 32.43 H new ATOM 0 HD23 LEU A 39 14.792 -4.645 -10.727 1.00 32.43 H new ATOM 669 N SER A 40 16.809 -6.453 -15.130 1.00 63.24 N ATOM 670 CA SER A 40 17.171 -6.925 -16.462 1.00 5.21 C ATOM 671 C SER A 40 18.681 -6.850 -16.673 1.00 13.02 C ATOM 672 O SER A 40 19.199 -5.857 -17.184 1.00 34.12 O ATOM 673 CB SER A 40 16.454 -6.099 -17.531 1.00 40.23 C ATOM 674 OG SER A 40 16.639 -6.661 -18.819 1.00 12.11 O ATOM 0 H SER A 40 16.591 -5.458 -15.080 1.00 63.24 H new ATOM 0 HA SER A 40 16.860 -7.966 -16.549 1.00 5.21 H new ATOM 0 HB2 SER A 40 15.389 -6.048 -17.302 1.00 40.23 H new ATOM 0 HB3 SER A 40 16.832 -5.077 -17.519 1.00 40.23 H new ATOM 0 HG SER A 40 16.170 -6.116 -19.484 1.00 12.11 H new ATOM 680 N SER A 41 19.381 -7.908 -16.275 1.00 54.32 N ATOM 681 CA SER A 41 20.831 -7.962 -16.417 1.00 11.35 C ATOM 682 C SER A 41 21.241 -9.056 -17.398 1.00 12.24 C ATOM 683 O SER A 41 22.046 -9.928 -17.071 1.00 43.20 O ATOM 684 CB SER A 41 21.488 -8.208 -15.057 1.00 41.50 C ATOM 685 OG SER A 41 22.899 -8.118 -15.149 1.00 44.31 O ATOM 0 H SER A 41 18.967 -8.739 -15.852 1.00 54.32 H new ATOM 0 HA SER A 41 21.169 -7.003 -16.808 1.00 11.35 H new ATOM 0 HB2 SER A 41 21.120 -7.479 -14.335 1.00 41.50 H new ATOM 0 HB3 SER A 41 21.207 -9.194 -14.687 1.00 41.50 H new ATOM 0 HG SER A 41 23.229 -8.791 -15.780 1.00 44.31 H new ATOM 691 N ASP A 42 20.680 -9.003 -18.601 1.00 4.22 N ATOM 692 CA ASP A 42 20.987 -9.988 -19.631 1.00 43.03 C ATOM 693 C ASP A 42 21.538 -9.312 -20.883 1.00 54.40 C ATOM 694 O ASP A 42 20.840 -8.539 -21.542 1.00 21.21 O ATOM 695 CB ASP A 42 19.738 -10.797 -19.981 1.00 73.54 C ATOM 696 CG ASP A 42 19.883 -12.266 -19.634 1.00 62.14 C ATOM 697 OD1 ASP A 42 19.721 -13.109 -20.541 1.00 73.34 O ATOM 698 OD2 ASP A 42 20.161 -12.572 -18.456 1.00 75.22 O ATOM 0 H ASP A 42 20.010 -8.289 -18.887 1.00 4.22 H new ATOM 0 HA ASP A 42 21.749 -10.662 -19.239 1.00 43.03 H new ATOM 0 HB2 ASP A 42 18.881 -10.384 -19.449 1.00 73.54 H new ATOM 0 HB3 ASP A 42 19.531 -10.697 -21.046 1.00 73.54 H new ATOM 703 N LEU A 43 22.792 -9.606 -21.205 1.00 43.20 N ATOM 704 CA LEU A 43 23.438 -9.025 -22.378 1.00 35.43 C ATOM 705 C LEU A 43 24.432 -10.005 -22.992 1.00 43.34 C ATOM 706 O LEU A 43 24.464 -11.181 -22.632 1.00 23.20 O ATOM 707 CB LEU A 43 24.150 -7.726 -22.001 1.00 5.41 C ATOM 708 CG LEU A 43 24.877 -7.005 -23.137 1.00 50.11 C ATOM 709 CD1 LEU A 43 24.237 -5.652 -23.407 1.00 34.11 C ATOM 710 CD2 LEU A 43 26.354 -6.842 -22.807 1.00 54.32 C ATOM 0 H LEU A 43 23.383 -10.243 -20.671 1.00 43.20 H new ATOM 0 HA LEU A 43 22.667 -8.807 -23.117 1.00 35.43 H new ATOM 0 HB2 LEU A 43 23.415 -7.043 -21.575 1.00 5.41 H new ATOM 0 HB3 LEU A 43 24.873 -7.946 -21.216 1.00 5.41 H new ATOM 0 HG LEU A 43 24.791 -7.611 -24.039 1.00 50.11 H new ATOM 0 HD11 LEU A 43 24.768 -5.154 -24.218 1.00 34.11 H new ATOM 0 HD12 LEU A 43 23.193 -5.793 -23.689 1.00 34.11 H new ATOM 0 HD13 LEU A 43 24.290 -5.038 -22.508 1.00 34.11 H new ATOM 0 HD21 LEU A 43 26.855 -6.327 -23.627 1.00 54.32 H new ATOM 0 HD22 LEU A 43 26.460 -6.258 -21.893 1.00 54.32 H new ATOM 0 HD23 LEU A 43 26.806 -7.824 -22.665 1.00 54.32 H new TER 722 LEU A 43