USER MOD reduce.3.24.130724 H: found=0, std=0, add=420, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 421 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 52 THR OG1 : rot 150:sc= -0.686 USER MOD Set 1.2: A 61 THR OG1 : rot 180:sc= -0.148 USER MOD Set 2.1: A 57 THR OG1 : rot 180:sc= 0.385 USER MOD Set 2.2: A 59 THR OG1 : rot 107:sc= 0.407 USER MOD Single : A 9 MET CE :methyl -171:sc= -0.0167 (180deg=-0.219) USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.243 X(o=-0.24,f=-0.031) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ -160:sc= -0.152 (180deg=-0.679) USER MOD Single : A 24 THR OG1 : rot 180:sc= -0.233 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot 180:sc=-0.00728 USER MOD Single : A 33 THR OG1 : rot 83:sc= 1.27 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 39 LYS NZ :NH3+ -131:sc= 1.16 (180deg=-0.52) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 41 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 ASN : amide:sc= -0.405 K(o=-0.41,f=-2!) USER MOD Single : A 45 ASN : amide:sc= -4.05! C(o=-4.1!,f=-6.1!) USER MOD Single : A 53 TYR OH : rot 180:sc= -0.0397 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 9 -9.323 -19.605 1.388 1.00 25.22 N ATOM 2 CA MET A 9 -10.280 -19.985 2.420 1.00 55.22 C ATOM 3 C MET A 9 -10.749 -18.763 3.203 1.00 2.22 C ATOM 4 O MET A 9 -10.130 -17.700 3.145 1.00 44.42 O ATOM 5 CB MET A 9 -9.657 -21.007 3.372 1.00 70.33 C ATOM 6 CG MET A 9 -9.236 -22.298 2.688 1.00 65.01 C ATOM 7 SD MET A 9 -8.939 -23.639 3.856 1.00 62.51 S ATOM 8 CE MET A 9 -7.652 -22.921 4.875 1.00 44.12 C ATOM 0 HA MET A 9 -11.144 -20.435 1.931 1.00 55.22 H new ATOM 0 HB2 MET A 9 -8.787 -20.560 3.853 1.00 70.33 H new ATOM 0 HB3 MET A 9 -10.373 -21.240 4.161 1.00 70.33 H new ATOM 0 HG2 MET A 9 -10.011 -22.600 1.983 1.00 65.01 H new ATOM 0 HG3 MET A 9 -8.330 -22.119 2.109 1.00 65.01 H new ATOM 0 HE1 MET A 9 -7.249 -23.683 5.542 1.00 44.12 H new ATOM 0 HE2 MET A 9 -6.855 -22.538 4.238 1.00 44.12 H new ATOM 0 HE3 MET A 9 -8.068 -22.105 5.466 1.00 44.12 H new ATOM 18 N THR A 10 -11.846 -18.921 3.937 1.00 45.20 N ATOM 19 CA THR A 10 -12.398 -17.830 4.730 1.00 61.31 C ATOM 20 C THR A 10 -12.279 -18.120 6.222 1.00 34.02 C ATOM 21 O THR A 10 -12.705 -19.174 6.696 1.00 71.22 O ATOM 22 CB THR A 10 -13.878 -17.577 4.385 1.00 42.22 C ATOM 23 OG1 THR A 10 -14.068 -17.641 2.967 1.00 75.33 O ATOM 24 CG2 THR A 10 -14.329 -16.219 4.901 1.00 3.24 C ATOM 0 H THR A 10 -12.370 -19.794 3.999 1.00 45.20 H new ATOM 0 HA THR A 10 -11.819 -16.939 4.488 1.00 61.31 H new ATOM 0 HB THR A 10 -14.478 -18.349 4.867 1.00 42.22 H new ATOM 0 HG1 THR A 10 -15.011 -17.481 2.756 1.00 75.33 H new ATOM 0 HG21 THR A 10 -15.377 -16.062 4.646 1.00 3.24 H new ATOM 0 HG22 THR A 10 -14.210 -16.183 5.984 1.00 3.24 H new ATOM 0 HG23 THR A 10 -13.723 -15.437 4.444 1.00 3.24 H new ATOM 32 N PHE A 11 -11.698 -17.179 6.959 1.00 45.22 N ATOM 33 CA PHE A 11 -11.523 -17.334 8.398 1.00 71.20 C ATOM 34 C PHE A 11 -12.392 -16.340 9.162 1.00 71.13 C ATOM 35 O PHE A 11 -12.959 -15.416 8.579 1.00 43.45 O ATOM 36 CB PHE A 11 -10.053 -17.142 8.778 1.00 21.33 C ATOM 37 CG PHE A 11 -9.267 -18.421 8.797 1.00 74.31 C ATOM 38 CD1 PHE A 11 -9.537 -19.402 9.737 1.00 70.32 C ATOM 39 CD2 PHE A 11 -8.257 -18.642 7.874 1.00 43.32 C ATOM 40 CE1 PHE A 11 -8.815 -20.581 9.757 1.00 3.44 C ATOM 41 CE2 PHE A 11 -7.532 -19.819 7.889 1.00 63.33 C ATOM 42 CZ PHE A 11 -7.810 -20.789 8.832 1.00 4.11 C ATOM 0 H PHE A 11 -11.340 -16.301 6.583 1.00 45.22 H new ATOM 0 HA PHE A 11 -11.832 -18.343 8.670 1.00 71.20 H new ATOM 0 HB2 PHE A 11 -9.591 -16.451 8.073 1.00 21.33 H new ATOM 0 HB3 PHE A 11 -9.998 -16.677 9.762 1.00 21.33 H new ATOM 0 HD1 PHE A 11 -10.321 -19.244 10.463 1.00 70.32 H new ATOM 0 HD2 PHE A 11 -8.034 -17.887 7.135 1.00 43.32 H new ATOM 0 HE1 PHE A 11 -9.036 -21.338 10.495 1.00 3.44 H new ATOM 0 HE2 PHE A 11 -6.748 -19.980 7.163 1.00 63.33 H new ATOM 0 HZ PHE A 11 -7.243 -21.708 8.846 1.00 4.11 H new ATOM 52 N LYS A 12 -12.492 -16.536 10.473 1.00 2.21 N ATOM 53 CA LYS A 12 -13.290 -15.657 11.319 1.00 21.43 C ATOM 54 C LYS A 12 -12.568 -15.360 12.630 1.00 33.24 C ATOM 55 O LYS A 12 -12.426 -16.236 13.484 1.00 44.41 O ATOM 56 CB LYS A 12 -14.652 -16.293 11.609 1.00 14.14 C ATOM 57 CG LYS A 12 -15.734 -15.284 11.954 1.00 54.40 C ATOM 58 CD LYS A 12 -16.786 -15.886 12.869 1.00 33.22 C ATOM 59 CE LYS A 12 -17.875 -14.878 13.206 1.00 11.53 C ATOM 60 NZ LYS A 12 -18.875 -14.756 12.109 1.00 71.25 N1+ ATOM 0 H LYS A 12 -12.030 -17.296 10.972 1.00 2.21 H new ATOM 0 HA LYS A 12 -13.439 -14.718 10.785 1.00 21.43 H new ATOM 0 HB2 LYS A 12 -14.968 -16.868 10.739 1.00 14.14 H new ATOM 0 HB3 LYS A 12 -14.547 -16.997 12.435 1.00 14.14 H new ATOM 0 HG2 LYS A 12 -15.284 -14.417 12.437 1.00 54.40 H new ATOM 0 HG3 LYS A 12 -16.207 -14.929 11.038 1.00 54.40 H new ATOM 0 HD2 LYS A 12 -17.231 -16.757 12.389 1.00 33.22 H new ATOM 0 HD3 LYS A 12 -16.314 -16.234 13.788 1.00 33.22 H new ATOM 0 HE2 LYS A 12 -18.378 -15.180 14.124 1.00 11.53 H new ATOM 0 HE3 LYS A 12 -17.423 -13.904 13.396 1.00 11.53 H new ATOM 0 HZ1 LYS A 12 -19.600 -14.060 12.376 1.00 71.25 H new ATOM 0 HZ2 LYS A 12 -18.399 -14.443 11.239 1.00 71.25 H new ATOM 0 HZ3 LYS A 12 -19.325 -15.679 11.945 1.00 71.25 H new ATOM 74 N LEU A 13 -12.115 -14.121 12.782 1.00 15.12 N ATOM 75 CA LEU A 13 -11.408 -13.707 13.989 1.00 30.32 C ATOM 76 C LEU A 13 -12.269 -12.769 14.830 1.00 54.04 C ATOM 77 O LEU A 13 -12.711 -11.724 14.353 1.00 14.41 O ATOM 78 CB LEU A 13 -10.092 -13.020 13.624 1.00 23.33 C ATOM 79 CG LEU A 13 -8.956 -13.161 14.638 1.00 71.13 C ATOM 80 CD1 LEU A 13 -7.606 -13.077 13.943 1.00 2.24 C ATOM 81 CD2 LEU A 13 -9.070 -12.096 15.718 1.00 33.20 C ATOM 0 H LEU A 13 -12.225 -13.385 12.084 1.00 15.12 H new ATOM 0 HA LEU A 13 -11.193 -14.599 14.578 1.00 30.32 H new ATOM 0 HB2 LEU A 13 -9.751 -13.418 12.669 1.00 23.33 H new ATOM 0 HB3 LEU A 13 -10.289 -11.958 13.475 1.00 23.33 H new ATOM 0 HG LEU A 13 -9.037 -14.140 15.111 1.00 71.13 H new ATOM 0 HD11 LEU A 13 -6.810 -13.179 14.681 1.00 2.24 H new ATOM 0 HD12 LEU A 13 -7.525 -13.878 13.208 1.00 2.24 H new ATOM 0 HD13 LEU A 13 -7.514 -12.114 13.442 1.00 2.24 H new ATOM 0 HD21 LEU A 13 -8.253 -12.212 16.431 1.00 33.20 H new ATOM 0 HD22 LEU A 13 -9.016 -11.108 15.262 1.00 33.20 H new ATOM 0 HD23 LEU A 13 -10.022 -12.204 16.237 1.00 33.20 H new ATOM 93 N ILE A 14 -12.499 -13.149 16.082 1.00 42.13 N ATOM 94 CA ILE A 14 -13.303 -12.339 16.989 1.00 22.53 C ATOM 95 C ILE A 14 -12.440 -11.329 17.736 1.00 20.35 C ATOM 96 O ILE A 14 -11.557 -11.703 18.509 1.00 31.15 O ATOM 97 CB ILE A 14 -14.051 -13.215 18.012 1.00 63.32 C ATOM 98 CG1 ILE A 14 -14.953 -14.220 17.293 1.00 53.10 C ATOM 99 CG2 ILE A 14 -14.865 -12.346 18.958 1.00 12.25 C ATOM 100 CD1 ILE A 14 -16.060 -13.572 16.491 1.00 23.21 C ATOM 0 H ILE A 14 -12.140 -14.012 16.491 1.00 42.13 H new ATOM 0 HA ILE A 14 -14.031 -11.807 16.376 1.00 22.53 H new ATOM 0 HB ILE A 14 -13.318 -13.769 18.599 1.00 63.32 H new ATOM 0 HG12 ILE A 14 -14.344 -14.832 16.628 1.00 53.10 H new ATOM 0 HG13 ILE A 14 -15.394 -14.892 18.029 1.00 53.10 H new ATOM 0 HG21 ILE A 14 -15.388 -12.979 19.675 1.00 12.25 H new ATOM 0 HG22 ILE A 14 -14.200 -11.667 19.491 1.00 12.25 H new ATOM 0 HG23 ILE A 14 -15.592 -11.768 18.387 1.00 12.25 H new ATOM 0 HD11 ILE A 14 -16.660 -14.344 16.009 1.00 23.21 H new ATOM 0 HD12 ILE A 14 -16.693 -12.983 17.154 1.00 23.21 H new ATOM 0 HD13 ILE A 14 -15.626 -12.922 15.731 1.00 23.21 H new ATOM 112 N ILE A 15 -12.702 -10.047 17.502 1.00 72.01 N ATOM 113 CA ILE A 15 -11.950 -8.983 18.155 1.00 44.34 C ATOM 114 C ILE A 15 -12.440 -8.760 19.582 1.00 3.12 C ATOM 115 O ILE A 15 -13.628 -8.538 19.813 1.00 5.14 O ATOM 116 CB ILE A 15 -12.055 -7.659 17.375 1.00 60.41 C ATOM 117 CG1 ILE A 15 -11.574 -7.850 15.935 1.00 21.24 C ATOM 118 CG2 ILE A 15 -11.250 -6.570 18.068 1.00 55.42 C ATOM 119 CD1 ILE A 15 -11.774 -6.630 15.064 1.00 34.54 C ATOM 0 H ILE A 15 -13.429 -9.721 16.865 1.00 72.01 H new ATOM 0 HA ILE A 15 -10.907 -9.300 18.177 1.00 44.34 H new ATOM 0 HB ILE A 15 -13.100 -7.351 17.351 1.00 60.41 H new ATOM 0 HG12 ILE A 15 -10.515 -8.109 15.946 1.00 21.24 H new ATOM 0 HG13 ILE A 15 -12.104 -8.693 15.492 1.00 21.24 H new ATOM 0 HG21 ILE A 15 -11.334 -5.641 17.505 1.00 55.42 H new ATOM 0 HG22 ILE A 15 -11.635 -6.419 19.077 1.00 55.42 H new ATOM 0 HG23 ILE A 15 -10.203 -6.869 18.120 1.00 55.42 H new ATOM 0 HD11 ILE A 15 -11.410 -6.838 14.058 1.00 34.54 H new ATOM 0 HD12 ILE A 15 -12.835 -6.382 15.023 1.00 34.54 H new ATOM 0 HD13 ILE A 15 -11.221 -5.789 15.483 1.00 34.54 H new ATOM 131 N ASN A 16 -11.516 -8.818 20.535 1.00 60.12 N ATOM 132 CA ASN A 16 -11.854 -8.621 21.940 1.00 11.04 C ATOM 133 C ASN A 16 -10.791 -7.781 22.642 1.00 13.01 C ATOM 134 O ASN A 16 -9.672 -8.238 22.867 1.00 61.40 O ATOM 135 CB ASN A 16 -12.001 -9.971 22.645 1.00 25.41 C ATOM 136 CG ASN A 16 -12.979 -9.915 23.802 1.00 12.13 C ATOM 137 OD1 ASN A 16 -12.646 -10.279 24.930 1.00 15.52 O ATOM 138 ND2 ASN A 16 -14.195 -9.458 23.527 1.00 71.04 N ATOM 0 H ASN A 16 -10.528 -9.000 20.360 1.00 60.12 H new ATOM 0 HA ASN A 16 -12.804 -8.088 21.989 1.00 11.04 H new ATOM 0 HB2 ASN A 16 -12.335 -10.719 21.926 1.00 25.41 H new ATOM 0 HB3 ASN A 16 -11.027 -10.294 23.012 1.00 25.41 H new ATOM 0 HD21 ASN A 16 -14.896 -9.398 24.265 1.00 71.04 H new ATOM 0 HD22 ASN A 16 -14.428 -9.167 22.578 1.00 71.04 H new ATOM 145 N GLY A 17 -11.151 -6.548 22.987 1.00 21.43 N ATOM 146 CA GLY A 17 -10.219 -5.663 23.660 1.00 34.54 C ATOM 147 C GLY A 17 -10.850 -4.341 24.047 1.00 24.01 C ATOM 148 O GLY A 17 -12.073 -4.200 24.034 1.00 42.44 O ATOM 0 H GLY A 17 -12.072 -6.147 22.812 1.00 21.43 H new ATOM 0 HA2 GLY A 17 -9.837 -6.155 24.554 1.00 34.54 H new ATOM 0 HA3 GLY A 17 -9.365 -5.477 23.009 1.00 34.54 H new ATOM 152 N LYS A 18 -10.014 -3.367 24.393 1.00 71.13 N ATOM 153 CA LYS A 18 -10.497 -2.048 24.786 1.00 52.20 C ATOM 154 C LYS A 18 -10.570 -1.115 23.582 1.00 55.11 C ATOM 155 O LYS A 18 -11.617 -0.532 23.298 1.00 12.41 O ATOM 156 CB LYS A 18 -9.583 -1.446 25.856 1.00 24.34 C ATOM 157 CG LYS A 18 -9.495 -2.282 27.121 1.00 63.53 C ATOM 158 CD LYS A 18 -10.759 -2.166 27.955 1.00 1.43 C ATOM 159 CE LYS A 18 -10.695 -0.977 28.902 1.00 70.43 C ATOM 160 NZ LYS A 18 -11.684 -1.096 30.009 1.00 22.11 N1+ ATOM 0 H LYS A 18 -8.999 -3.466 24.409 1.00 71.13 H new ATOM 0 HA LYS A 18 -11.500 -2.163 25.196 1.00 52.20 H new ATOM 0 HB2 LYS A 18 -8.583 -1.324 25.441 1.00 24.34 H new ATOM 0 HB3 LYS A 18 -9.945 -0.450 26.113 1.00 24.34 H new ATOM 0 HG2 LYS A 18 -9.327 -3.326 26.857 1.00 63.53 H new ATOM 0 HG3 LYS A 18 -8.637 -1.960 27.712 1.00 63.53 H new ATOM 0 HD2 LYS A 18 -11.622 -2.063 27.297 1.00 1.43 H new ATOM 0 HD3 LYS A 18 -10.903 -3.082 28.528 1.00 1.43 H new ATOM 0 HE2 LYS A 18 -9.691 -0.898 29.319 1.00 70.43 H new ATOM 0 HE3 LYS A 18 -10.882 -0.059 28.345 1.00 70.43 H new ATOM 0 HZ1 LYS A 18 -11.609 -0.267 30.632 1.00 22.11 H new ATOM 0 HZ2 LYS A 18 -12.644 -1.146 29.613 1.00 22.11 H new ATOM 0 HZ3 LYS A 18 -11.490 -1.959 30.556 1.00 22.11 H new ATOM 174 N THR A 19 -9.452 -0.979 22.875 1.00 41.51 N ATOM 175 CA THR A 19 -9.390 -0.117 21.701 1.00 51.42 C ATOM 176 C THR A 19 -10.274 -0.651 20.580 1.00 1.04 C ATOM 177 O THR A 19 -11.068 0.088 19.996 1.00 53.32 O ATOM 178 CB THR A 19 -7.947 0.020 21.181 1.00 42.42 C ATOM 179 OG1 THR A 19 -7.054 0.265 22.273 1.00 61.23 O ATOM 180 CG2 THR A 19 -7.842 1.152 20.169 1.00 4.23 C ATOM 0 H THR A 19 -8.577 -1.455 23.095 1.00 41.51 H new ATOM 0 HA THR A 19 -9.752 0.864 22.009 1.00 51.42 H new ATOM 0 HB THR A 19 -7.671 -0.913 20.689 1.00 42.42 H new ATOM 0 HG1 THR A 19 -6.138 0.349 21.934 1.00 61.23 H new ATOM 0 HG21 THR A 19 -6.814 1.230 19.816 1.00 4.23 H new ATOM 0 HG22 THR A 19 -8.501 0.948 19.325 1.00 4.23 H new ATOM 0 HG23 THR A 19 -8.136 2.090 20.640 1.00 4.23 H new ATOM 188 N LEU A 20 -10.133 -1.938 20.284 1.00 34.22 N ATOM 189 CA LEU A 20 -10.921 -2.572 19.232 1.00 63.10 C ATOM 190 C LEU A 20 -11.895 -3.588 19.818 1.00 35.53 C ATOM 191 O LEU A 20 -11.605 -4.233 20.826 1.00 70.32 O ATOM 192 CB LEU A 20 -10.000 -3.256 18.220 1.00 12.42 C ATOM 193 CG LEU A 20 -9.323 -2.339 17.201 1.00 10.52 C ATOM 194 CD1 LEU A 20 -8.413 -3.140 16.283 1.00 42.02 C ATOM 195 CD2 LEU A 20 -10.364 -1.579 16.393 1.00 43.51 C ATOM 0 H LEU A 20 -9.481 -2.563 20.757 1.00 34.22 H new ATOM 0 HA LEU A 20 -11.496 -1.797 18.725 1.00 63.10 H new ATOM 0 HB2 LEU A 20 -9.225 -3.791 18.768 1.00 12.42 H new ATOM 0 HB3 LEU A 20 -10.580 -4.003 17.678 1.00 12.42 H new ATOM 0 HG LEU A 20 -8.713 -1.615 17.742 1.00 10.52 H new ATOM 0 HD11 LEU A 20 -7.940 -2.470 15.565 1.00 42.02 H new ATOM 0 HD12 LEU A 20 -7.645 -3.637 16.875 1.00 42.02 H new ATOM 0 HD13 LEU A 20 -9.001 -3.887 15.750 1.00 42.02 H new ATOM 0 HD21 LEU A 20 -9.864 -0.931 15.673 1.00 43.51 H new ATOM 0 HD22 LEU A 20 -11.001 -2.287 15.863 1.00 43.51 H new ATOM 0 HD23 LEU A 20 -10.974 -0.973 17.063 1.00 43.51 H new ATOM 207 N LYS A 21 -13.052 -3.728 19.179 1.00 21.43 N ATOM 208 CA LYS A 21 -14.069 -4.668 19.634 1.00 21.33 C ATOM 209 C LYS A 21 -15.063 -4.976 18.519 1.00 60.43 C ATOM 210 O LYS A 21 -15.453 -4.089 17.760 1.00 63.44 O ATOM 211 CB LYS A 21 -14.808 -4.104 20.850 1.00 55.53 C ATOM 212 CG LYS A 21 -15.751 -2.963 20.512 1.00 4.33 C ATOM 213 CD LYS A 21 -17.166 -3.461 20.273 1.00 61.32 C ATOM 214 CE LYS A 21 -17.979 -3.469 21.559 1.00 60.53 C ATOM 215 NZ LYS A 21 -17.748 -4.706 22.354 1.00 75.34 N1+ ATOM 0 H LYS A 21 -13.308 -3.202 18.344 1.00 21.43 H new ATOM 0 HA LYS A 21 -13.570 -5.595 19.918 1.00 21.33 H new ATOM 0 HB2 LYS A 21 -15.375 -4.905 21.324 1.00 55.53 H new ATOM 0 HB3 LYS A 21 -14.077 -3.756 21.580 1.00 55.53 H new ATOM 0 HG2 LYS A 21 -15.752 -2.238 21.326 1.00 4.33 H new ATOM 0 HG3 LYS A 21 -15.392 -2.444 19.623 1.00 4.33 H new ATOM 0 HD2 LYS A 21 -17.657 -2.826 19.535 1.00 61.32 H new ATOM 0 HD3 LYS A 21 -17.133 -4.467 19.856 1.00 61.32 H new ATOM 0 HE2 LYS A 21 -17.717 -2.598 22.159 1.00 60.53 H new ATOM 0 HE3 LYS A 21 -19.039 -3.384 21.319 1.00 60.53 H new ATOM 0 HZ1 LYS A 21 -18.535 -4.843 23.020 1.00 75.34 H new ATOM 0 HZ2 LYS A 21 -17.690 -5.524 21.714 1.00 75.34 H new ATOM 0 HZ3 LYS A 21 -16.858 -4.617 22.884 1.00 75.34 H new ATOM 229 N GLY A 22 -15.472 -6.238 18.428 1.00 22.24 N ATOM 230 CA GLY A 22 -16.419 -6.638 17.404 1.00 13.53 C ATOM 231 C GLY A 22 -16.084 -7.988 16.800 1.00 12.33 C ATOM 232 O GLY A 22 -15.658 -8.901 17.506 1.00 22.45 O ATOM 0 H GLY A 22 -15.164 -6.990 19.045 1.00 22.24 H new ATOM 0 HA2 GLY A 22 -17.420 -6.674 17.833 1.00 13.53 H new ATOM 0 HA3 GLY A 22 -16.437 -5.885 16.616 1.00 13.53 H new ATOM 236 N GLU A 23 -16.277 -8.113 15.491 1.00 55.04 N ATOM 237 CA GLU A 23 -15.994 -9.362 14.794 1.00 22.00 C ATOM 238 C GLU A 23 -15.859 -9.129 13.292 1.00 41.13 C ATOM 239 O GLU A 23 -16.370 -8.145 12.755 1.00 33.05 O ATOM 240 CB GLU A 23 -17.100 -10.385 15.064 1.00 73.21 C ATOM 241 CG GLU A 23 -18.427 -10.033 14.412 1.00 40.15 C ATOM 242 CD GLU A 23 -19.576 -10.870 14.939 1.00 51.12 C ATOM 243 OE1 GLU A 23 -20.743 -10.486 14.711 1.00 23.04 O ATOM 244 OE2 GLU A 23 -19.310 -11.908 15.580 1.00 74.14 O1- ATOM 0 H GLU A 23 -16.628 -7.365 14.892 1.00 55.04 H new ATOM 0 HA GLU A 23 -15.048 -9.751 15.171 1.00 22.00 H new ATOM 0 HB2 GLU A 23 -16.776 -11.362 14.704 1.00 73.21 H new ATOM 0 HB3 GLU A 23 -17.246 -10.474 16.140 1.00 73.21 H new ATOM 0 HG2 GLU A 23 -18.643 -8.978 14.582 1.00 40.15 H new ATOM 0 HG3 GLU A 23 -18.346 -10.172 13.334 1.00 40.15 H new ATOM 251 N THR A 24 -15.164 -10.040 12.617 1.00 60.32 N ATOM 252 CA THR A 24 -14.959 -9.934 11.178 1.00 25.32 C ATOM 253 C THR A 24 -14.270 -11.177 10.628 1.00 65.41 C ATOM 254 O THR A 24 -13.788 -12.020 11.386 1.00 73.40 O ATOM 255 CB THR A 24 -14.117 -8.694 10.821 1.00 52.33 C ATOM 256 OG1 THR A 24 -14.080 -8.520 9.401 1.00 13.43 O ATOM 257 CG2 THR A 24 -12.700 -8.829 11.359 1.00 52.42 C ATOM 0 H THR A 24 -14.734 -10.860 13.045 1.00 60.32 H new ATOM 0 HA THR A 24 -15.945 -9.838 10.724 1.00 25.32 H new ATOM 0 HB THR A 24 -14.581 -7.822 11.281 1.00 52.33 H new ATOM 0 HG1 THR A 24 -13.544 -7.729 9.182 1.00 13.43 H new ATOM 0 HG21 THR A 24 -12.124 -7.942 11.095 1.00 52.42 H new ATOM 0 HG22 THR A 24 -12.731 -8.932 12.444 1.00 52.42 H new ATOM 0 HG23 THR A 24 -12.228 -9.710 10.924 1.00 52.42 H new ATOM 265 N THR A 25 -14.226 -11.287 9.304 1.00 73.42 N ATOM 266 CA THR A 25 -13.596 -12.428 8.652 1.00 54.14 C ATOM 267 C THR A 25 -12.350 -12.003 7.883 1.00 20.24 C ATOM 268 O THR A 25 -12.087 -10.812 7.715 1.00 21.12 O ATOM 269 CB THR A 25 -14.568 -13.129 7.684 1.00 10.51 C ATOM 270 OG1 THR A 25 -15.075 -12.188 6.731 1.00 15.43 O ATOM 271 CG2 THR A 25 -15.725 -13.762 8.444 1.00 35.12 C ATOM 0 H THR A 25 -14.620 -10.599 8.662 1.00 73.42 H new ATOM 0 HA THR A 25 -13.313 -13.126 9.440 1.00 54.14 H new ATOM 0 HB THR A 25 -14.022 -13.915 7.162 1.00 10.51 H new ATOM 0 HG1 THR A 25 -15.691 -12.642 6.119 1.00 15.43 H new ATOM 0 HG21 THR A 25 -16.398 -14.251 7.740 1.00 35.12 H new ATOM 0 HG22 THR A 25 -15.338 -14.499 9.148 1.00 35.12 H new ATOM 0 HG23 THR A 25 -16.268 -12.990 8.989 1.00 35.12 H new ATOM 279 N THR A 26 -11.585 -12.985 7.416 1.00 34.41 N ATOM 280 CA THR A 26 -10.366 -12.713 6.665 1.00 23.42 C ATOM 281 C THR A 26 -10.105 -13.799 5.628 1.00 1.43 C ATOM 282 O THR A 26 -10.136 -14.989 5.941 1.00 70.12 O ATOM 283 CB THR A 26 -9.145 -12.604 7.596 1.00 73.24 C ATOM 284 OG1 THR A 26 -9.389 -11.624 8.611 1.00 42.35 O ATOM 285 CG2 THR A 26 -7.897 -12.229 6.811 1.00 5.44 C ATOM 0 H THR A 26 -11.788 -13.976 7.545 1.00 34.41 H new ATOM 0 HA THR A 26 -10.513 -11.759 6.159 1.00 23.42 H new ATOM 0 HB THR A 26 -8.983 -13.576 8.062 1.00 73.24 H new ATOM 0 HG1 THR A 26 -8.608 -11.562 9.200 1.00 42.35 H new ATOM 0 HG21 THR A 26 -7.048 -12.158 7.490 1.00 5.44 H new ATOM 0 HG22 THR A 26 -7.697 -12.992 6.059 1.00 5.44 H new ATOM 0 HG23 THR A 26 -8.051 -11.268 6.321 1.00 5.44 H new ATOM 293 N GLU A 27 -9.848 -13.382 4.392 1.00 32.30 N ATOM 294 CA GLU A 27 -9.581 -14.322 3.309 1.00 63.52 C ATOM 295 C GLU A 27 -8.082 -14.449 3.055 1.00 43.23 C ATOM 296 O GLU A 27 -7.451 -13.532 2.529 1.00 74.31 O ATOM 297 CB GLU A 27 -10.290 -13.874 2.030 1.00 70.54 C ATOM 298 CG GLU A 27 -11.803 -14.004 2.094 1.00 43.32 C ATOM 299 CD GLU A 27 -12.473 -13.684 0.772 1.00 43.31 C ATOM 300 OE1 GLU A 27 -13.461 -12.920 0.779 1.00 4.11 O ATOM 301 OE2 GLU A 27 -12.010 -14.197 -0.268 1.00 22.03 O1- ATOM 0 H GLU A 27 -9.819 -12.401 4.116 1.00 32.30 H new ATOM 0 HA GLU A 27 -9.965 -15.298 3.606 1.00 63.52 H new ATOM 0 HB2 GLU A 27 -10.032 -12.835 1.827 1.00 70.54 H new ATOM 0 HB3 GLU A 27 -9.918 -14.465 1.193 1.00 70.54 H new ATOM 0 HG2 GLU A 27 -12.064 -15.019 2.393 1.00 43.32 H new ATOM 0 HG3 GLU A 27 -12.189 -13.336 2.864 1.00 43.32 H new ATOM 308 N ALA A 28 -7.518 -15.591 3.435 1.00 74.12 N ATOM 309 CA ALA A 28 -6.094 -15.838 3.247 1.00 14.14 C ATOM 310 C ALA A 28 -5.847 -17.244 2.709 1.00 53.14 C ATOM 311 O ALA A 28 -6.722 -18.108 2.776 1.00 13.53 O ATOM 312 CB ALA A 28 -5.346 -15.634 4.557 1.00 23.24 C ATOM 0 H ALA A 28 -8.025 -16.359 3.875 1.00 74.12 H new ATOM 0 HA ALA A 28 -5.720 -15.125 2.512 1.00 14.14 H new ATOM 0 HB1 ALA A 28 -4.283 -15.822 4.402 1.00 23.24 H new ATOM 0 HB2 ALA A 28 -5.487 -14.609 4.901 1.00 23.24 H new ATOM 0 HB3 ALA A 28 -5.731 -16.325 5.307 1.00 23.24 H new ATOM 318 N VAL A 29 -4.651 -17.466 2.174 1.00 12.53 N ATOM 319 CA VAL A 29 -4.289 -18.767 1.624 1.00 53.42 C ATOM 320 C VAL A 29 -4.181 -19.818 2.723 1.00 41.52 C ATOM 321 O VAL A 29 -4.451 -20.997 2.497 1.00 0.11 O ATOM 322 CB VAL A 29 -2.954 -18.701 0.858 1.00 63.21 C ATOM 323 CG1 VAL A 29 -1.814 -18.354 1.803 1.00 70.40 C ATOM 324 CG2 VAL A 29 -2.685 -20.017 0.144 1.00 54.14 C ATOM 0 H VAL A 29 -3.916 -16.762 2.110 1.00 12.53 H new ATOM 0 HA VAL A 29 -5.082 -19.050 0.932 1.00 53.42 H new ATOM 0 HB VAL A 29 -3.023 -17.914 0.107 1.00 63.21 H new ATOM 0 HG11 VAL A 29 -0.879 -18.312 1.245 1.00 70.40 H new ATOM 0 HG12 VAL A 29 -2.006 -17.385 2.264 1.00 70.40 H new ATOM 0 HG13 VAL A 29 -1.739 -19.116 2.579 1.00 70.40 H new ATOM 0 HG21 VAL A 29 -1.738 -19.953 -0.392 1.00 54.14 H new ATOM 0 HG22 VAL A 29 -2.634 -20.824 0.875 1.00 54.14 H new ATOM 0 HG23 VAL A 29 -3.490 -20.218 -0.563 1.00 54.14 H new ATOM 334 N ASP A 30 -3.784 -19.381 3.913 1.00 70.43 N ATOM 335 CA ASP A 30 -3.641 -20.284 5.050 1.00 73.32 C ATOM 336 C ASP A 30 -3.854 -19.540 6.365 1.00 34.55 C ATOM 337 O ASP A 30 -3.864 -18.310 6.399 1.00 33.13 O ATOM 338 CB ASP A 30 -2.259 -20.939 5.038 1.00 34.04 C ATOM 339 CG ASP A 30 -1.139 -19.924 4.924 1.00 22.35 C ATOM 340 OD1 ASP A 30 -1.386 -18.732 5.204 1.00 10.52 O ATOM 341 OD2 ASP A 30 -0.014 -20.322 4.557 1.00 12.45 O1- ATOM 0 H ASP A 30 -3.556 -18.408 4.116 1.00 70.43 H new ATOM 0 HA ASP A 30 -4.402 -21.059 4.965 1.00 73.32 H new ATOM 0 HB2 ASP A 30 -2.127 -21.520 5.951 1.00 34.04 H new ATOM 0 HB3 ASP A 30 -2.198 -21.638 4.204 1.00 34.04 H new ATOM 346 N ALA A 31 -4.024 -20.295 7.445 1.00 52.43 N ATOM 347 CA ALA A 31 -4.235 -19.707 8.762 1.00 61.11 C ATOM 348 C ALA A 31 -3.102 -18.754 9.126 1.00 62.31 C ATOM 349 O ALA A 31 -3.314 -17.755 9.813 1.00 72.41 O ATOM 350 CB ALA A 31 -4.366 -20.800 9.813 1.00 3.03 C ATOM 0 H ALA A 31 -4.020 -21.315 7.434 1.00 52.43 H new ATOM 0 HA ALA A 31 -5.161 -19.133 8.732 1.00 61.11 H new ATOM 0 HB1 ALA A 31 -4.523 -20.347 10.792 1.00 3.03 H new ATOM 0 HB2 ALA A 31 -5.214 -21.440 9.569 1.00 3.03 H new ATOM 0 HB3 ALA A 31 -3.455 -21.398 9.832 1.00 3.03 H new ATOM 356 N ALA A 32 -1.897 -19.069 8.661 1.00 53.21 N ATOM 357 CA ALA A 32 -0.731 -18.240 8.937 1.00 75.24 C ATOM 358 C ALA A 32 -0.910 -16.835 8.373 1.00 53.21 C ATOM 359 O ALA A 32 -0.663 -15.842 9.058 1.00 32.14 O ATOM 360 CB ALA A 32 0.523 -18.884 8.364 1.00 74.13 C ATOM 0 H ALA A 32 -1.704 -19.893 8.091 1.00 53.21 H new ATOM 0 HA ALA A 32 -0.623 -18.158 10.019 1.00 75.24 H new ATOM 0 HB1 ALA A 32 1.386 -18.253 8.578 1.00 74.13 H new ATOM 0 HB2 ALA A 32 0.668 -19.864 8.818 1.00 74.13 H new ATOM 0 HB3 ALA A 32 0.414 -18.996 7.285 1.00 74.13 H new ATOM 366 N THR A 33 -1.342 -16.757 7.118 1.00 2.33 N ATOM 367 CA THR A 33 -1.553 -15.473 6.460 1.00 44.21 C ATOM 368 C THR A 33 -2.781 -14.764 7.020 1.00 51.53 C ATOM 369 O THR A 33 -2.792 -13.541 7.161 1.00 72.34 O ATOM 370 CB THR A 33 -1.722 -15.642 4.939 1.00 63.41 C ATOM 371 OG1 THR A 33 -0.618 -16.380 4.402 1.00 42.41 O ATOM 372 CG2 THR A 33 -1.815 -14.289 4.251 1.00 40.45 C ATOM 0 H THR A 33 -1.553 -17.568 6.537 1.00 2.33 H new ATOM 0 HA THR A 33 -0.667 -14.869 6.655 1.00 44.21 H new ATOM 0 HB THR A 33 -2.647 -16.189 4.758 1.00 63.41 H new ATOM 0 HG1 THR A 33 -0.774 -17.339 4.526 1.00 42.41 H new ATOM 0 HG21 THR A 33 -1.934 -14.434 3.177 1.00 40.45 H new ATOM 0 HG22 THR A 33 -2.673 -13.741 4.640 1.00 40.45 H new ATOM 0 HG23 THR A 33 -0.905 -13.721 4.442 1.00 40.45 H new ATOM 380 N ALA A 34 -3.812 -15.539 7.339 1.00 14.43 N ATOM 381 CA ALA A 34 -5.044 -14.984 7.886 1.00 52.31 C ATOM 382 C ALA A 34 -4.756 -14.083 9.082 1.00 14.13 C ATOM 383 O ALA A 34 -5.437 -13.080 9.292 1.00 15.02 O ATOM 384 CB ALA A 34 -5.996 -16.103 8.283 1.00 63.31 C ATOM 0 H ALA A 34 -3.819 -16.553 7.228 1.00 14.43 H new ATOM 0 HA ALA A 34 -5.516 -14.378 7.113 1.00 52.31 H new ATOM 0 HB1 ALA A 34 -6.912 -15.674 8.690 1.00 63.31 H new ATOM 0 HB2 ALA A 34 -6.235 -16.705 7.407 1.00 63.31 H new ATOM 0 HB3 ALA A 34 -5.524 -16.732 9.037 1.00 63.31 H new ATOM 390 N GLU A 35 -3.744 -14.448 9.863 1.00 23.25 N ATOM 391 CA GLU A 35 -3.368 -13.672 11.039 1.00 61.13 C ATOM 392 C GLU A 35 -2.547 -12.448 10.643 1.00 54.43 C ATOM 393 O GLU A 35 -2.663 -11.384 11.252 1.00 43.12 O ATOM 394 CB GLU A 35 -2.573 -14.539 12.017 1.00 10.44 C ATOM 395 CG GLU A 35 -1.983 -13.759 13.180 1.00 0.41 C ATOM 396 CD GLU A 35 -0.573 -13.274 12.902 1.00 3.15 C ATOM 397 OE1 GLU A 35 -0.115 -13.413 11.748 1.00 70.32 O ATOM 398 OE2 GLU A 35 0.072 -12.757 13.837 1.00 74.33 O1- ATOM 0 H GLU A 35 -3.170 -15.276 9.703 1.00 23.25 H new ATOM 0 HA GLU A 35 -4.282 -13.333 11.527 1.00 61.13 H new ATOM 0 HB2 GLU A 35 -3.224 -15.321 12.408 1.00 10.44 H new ATOM 0 HB3 GLU A 35 -1.767 -15.035 11.477 1.00 10.44 H new ATOM 0 HG2 GLU A 35 -2.621 -12.903 13.399 1.00 0.41 H new ATOM 0 HG3 GLU A 35 -1.978 -14.389 14.070 1.00 0.41 H new ATOM 405 N LYS A 36 -1.715 -12.606 9.619 1.00 23.15 N ATOM 406 CA LYS A 36 -0.874 -11.516 9.139 1.00 52.14 C ATOM 407 C LYS A 36 -1.723 -10.388 8.562 1.00 35.55 C ATOM 408 O LYS A 36 -1.324 -9.223 8.586 1.00 40.44 O ATOM 409 CB LYS A 36 0.103 -12.027 8.078 1.00 72.33 C ATOM 410 CG LYS A 36 1.168 -12.959 8.631 1.00 62.51 C ATOM 411 CD LYS A 36 2.361 -13.059 7.695 1.00 63.21 C ATOM 412 CE LYS A 36 2.175 -14.170 6.672 1.00 13.24 C ATOM 413 NZ LYS A 36 3.383 -14.346 5.820 1.00 11.12 N1+ ATOM 0 H LYS A 36 -1.605 -13.480 9.105 1.00 23.15 H new ATOM 0 HA LYS A 36 -0.309 -11.126 9.986 1.00 52.14 H new ATOM 0 HB2 LYS A 36 -0.457 -12.548 7.302 1.00 72.33 H new ATOM 0 HB3 LYS A 36 0.589 -11.175 7.603 1.00 72.33 H new ATOM 0 HG2 LYS A 36 1.498 -12.599 9.605 1.00 62.51 H new ATOM 0 HG3 LYS A 36 0.741 -13.950 8.785 1.00 62.51 H new ATOM 0 HD2 LYS A 36 2.502 -12.109 7.180 1.00 63.21 H new ATOM 0 HD3 LYS A 36 3.265 -13.244 8.275 1.00 63.21 H new ATOM 0 HE2 LYS A 36 1.954 -15.105 7.187 1.00 13.24 H new ATOM 0 HE3 LYS A 36 1.315 -13.943 6.041 1.00 13.24 H new ATOM 0 HZ1 LYS A 36 3.217 -15.112 5.136 1.00 11.12 H new ATOM 0 HZ2 LYS A 36 3.579 -13.462 5.309 1.00 11.12 H new ATOM 0 HZ3 LYS A 36 4.198 -14.588 6.419 1.00 11.12 H new ATOM 427 N VAL A 37 -2.896 -10.740 8.046 1.00 25.42 N ATOM 428 CA VAL A 37 -3.802 -9.756 7.465 1.00 74.43 C ATOM 429 C VAL A 37 -4.451 -8.900 8.548 1.00 55.41 C ATOM 430 O VAL A 37 -4.556 -7.681 8.411 1.00 34.14 O ATOM 431 CB VAL A 37 -4.905 -10.432 6.631 1.00 34.33 C ATOM 432 CG1 VAL A 37 -5.841 -9.390 6.037 1.00 11.13 C ATOM 433 CG2 VAL A 37 -4.292 -11.295 5.537 1.00 73.44 C ATOM 0 H VAL A 37 -3.241 -11.699 8.018 1.00 25.42 H new ATOM 0 HA VAL A 37 -3.203 -9.120 6.813 1.00 74.43 H new ATOM 0 HB VAL A 37 -5.489 -11.077 7.288 1.00 34.33 H new ATOM 0 HG11 VAL A 37 -6.614 -9.887 5.451 1.00 11.13 H new ATOM 0 HG12 VAL A 37 -6.306 -8.819 6.840 1.00 11.13 H new ATOM 0 HG13 VAL A 37 -5.275 -8.717 5.394 1.00 11.13 H new ATOM 0 HG21 VAL A 37 -5.086 -11.765 4.957 1.00 73.44 H new ATOM 0 HG22 VAL A 37 -3.683 -10.673 4.881 1.00 73.44 H new ATOM 0 HG23 VAL A 37 -3.667 -12.066 5.989 1.00 73.44 H new ATOM 443 N PHE A 38 -4.884 -9.547 9.624 1.00 35.23 N ATOM 444 CA PHE A 38 -5.524 -8.846 10.732 1.00 24.31 C ATOM 445 C PHE A 38 -4.483 -8.199 11.640 1.00 41.43 C ATOM 446 O PHE A 38 -4.783 -7.259 12.376 1.00 64.14 O ATOM 447 CB PHE A 38 -6.393 -9.812 11.540 1.00 35.21 C ATOM 448 CG PHE A 38 -6.952 -9.207 12.796 1.00 2.41 C ATOM 449 CD1 PHE A 38 -7.761 -8.083 12.740 1.00 54.14 C ATOM 450 CD2 PHE A 38 -6.667 -9.761 14.034 1.00 23.13 C ATOM 451 CE1 PHE A 38 -8.277 -7.524 13.894 1.00 44.12 C ATOM 452 CE2 PHE A 38 -7.180 -9.206 15.191 1.00 32.11 C ATOM 453 CZ PHE A 38 -7.985 -8.086 15.121 1.00 3.24 C ATOM 0 H PHE A 38 -4.804 -10.556 9.753 1.00 35.23 H new ATOM 0 HA PHE A 38 -6.156 -8.061 10.316 1.00 24.31 H new ATOM 0 HB2 PHE A 38 -7.216 -10.157 10.915 1.00 35.21 H new ATOM 0 HB3 PHE A 38 -5.801 -10.689 11.801 1.00 35.21 H new ATOM 0 HD1 PHE A 38 -7.991 -7.639 11.783 1.00 54.14 H new ATOM 0 HD2 PHE A 38 -6.037 -10.636 14.095 1.00 23.13 H new ATOM 0 HE1 PHE A 38 -8.908 -6.649 13.836 1.00 44.12 H new ATOM 0 HE2 PHE A 38 -6.951 -9.648 16.150 1.00 32.11 H new ATOM 0 HZ PHE A 38 -8.385 -7.650 16.024 1.00 3.24 H new ATOM 463 N LYS A 39 -3.257 -8.709 11.582 1.00 74.23 N ATOM 464 CA LYS A 39 -2.169 -8.182 12.397 1.00 2.32 C ATOM 465 C LYS A 39 -2.051 -6.670 12.236 1.00 50.00 C ATOM 466 O LYS A 39 -1.800 -5.952 13.203 1.00 52.52 O ATOM 467 CB LYS A 39 -0.847 -8.851 12.015 1.00 1.04 C ATOM 468 CG LYS A 39 -0.559 -10.120 12.799 1.00 51.34 C ATOM 469 CD LYS A 39 0.234 -9.826 14.061 1.00 35.04 C ATOM 470 CE LYS A 39 1.727 -9.755 13.778 1.00 22.10 C ATOM 471 NZ LYS A 39 2.288 -11.086 13.417 1.00 62.01 N1+ ATOM 0 H LYS A 39 -2.992 -9.487 10.978 1.00 74.23 H new ATOM 0 HA LYS A 39 -2.392 -8.402 13.441 1.00 2.32 H new ATOM 0 HB2 LYS A 39 -0.863 -9.087 10.951 1.00 1.04 H new ATOM 0 HB3 LYS A 39 -0.033 -8.144 12.173 1.00 1.04 H new ATOM 0 HG2 LYS A 39 -1.498 -10.607 13.063 1.00 51.34 H new ATOM 0 HG3 LYS A 39 -0.003 -10.818 12.173 1.00 51.34 H new ATOM 0 HD2 LYS A 39 -0.101 -8.882 14.491 1.00 35.04 H new ATOM 0 HD3 LYS A 39 0.040 -10.601 14.803 1.00 35.04 H new ATOM 0 HE2 LYS A 39 1.909 -9.052 12.965 1.00 22.10 H new ATOM 0 HE3 LYS A 39 2.245 -9.369 14.656 1.00 22.10 H new ATOM 0 HZ1 LYS A 39 3.143 -11.267 13.980 1.00 62.01 H new ATOM 0 HZ2 LYS A 39 1.582 -11.825 13.612 1.00 62.01 H new ATOM 0 HZ3 LYS A 39 2.531 -11.098 12.406 1.00 62.01 H new ATOM 485 N GLN A 40 -2.236 -6.194 11.008 1.00 32.35 N ATOM 486 CA GLN A 40 -2.150 -4.767 10.722 1.00 4.23 C ATOM 487 C GLN A 40 -3.294 -4.009 11.387 1.00 53.21 C ATOM 488 O GLN A 40 -3.143 -2.849 11.772 1.00 32.43 O ATOM 489 CB GLN A 40 -2.173 -4.527 9.211 1.00 54.41 C ATOM 490 CG GLN A 40 -2.143 -3.056 8.829 1.00 72.24 C ATOM 491 CD GLN A 40 -2.430 -2.829 7.358 1.00 34.41 C ATOM 492 OE1 GLN A 40 -1.523 -2.552 6.572 1.00 60.23 O ATOM 493 NE2 GLN A 40 -3.696 -2.946 6.976 1.00 3.43 N ATOM 0 H GLN A 40 -2.446 -6.775 10.197 1.00 32.35 H new ATOM 0 HA GLN A 40 -1.209 -4.396 11.128 1.00 4.23 H new ATOM 0 HB2 GLN A 40 -1.318 -5.029 8.759 1.00 54.41 H new ATOM 0 HB3 GLN A 40 -3.069 -4.985 8.792 1.00 54.41 H new ATOM 0 HG2 GLN A 40 -2.877 -2.514 9.426 1.00 72.24 H new ATOM 0 HG3 GLN A 40 -1.165 -2.641 9.073 1.00 72.24 H new ATOM 0 HE21 GLN A 40 -4.416 -3.177 7.661 1.00 3.43 H new ATOM 0 HE22 GLN A 40 -3.949 -2.805 5.998 1.00 3.43 H new ATOM 502 N TYR A 41 -4.438 -4.671 11.518 1.00 25.44 N ATOM 503 CA TYR A 41 -5.609 -4.058 12.134 1.00 72.32 C ATOM 504 C TYR A 41 -5.381 -3.824 13.624 1.00 14.54 C ATOM 505 O TYR A 41 -5.453 -2.693 14.104 1.00 1.03 O ATOM 506 CB TYR A 41 -6.841 -4.942 11.928 1.00 72.12 C ATOM 507 CG TYR A 41 -8.096 -4.164 11.602 1.00 71.14 C ATOM 508 CD1 TYR A 41 -8.874 -4.495 10.499 1.00 15.35 C ATOM 509 CD2 TYR A 41 -8.503 -3.099 12.394 1.00 34.44 C ATOM 510 CE1 TYR A 41 -10.021 -3.787 10.196 1.00 30.10 C ATOM 511 CE2 TYR A 41 -9.649 -2.386 12.100 1.00 72.32 C ATOM 512 CZ TYR A 41 -10.405 -2.734 11.000 1.00 60.12 C ATOM 513 OH TYR A 41 -11.547 -2.026 10.702 1.00 61.42 O ATOM 0 H TYR A 41 -4.580 -5.632 11.206 1.00 25.44 H new ATOM 0 HA TYR A 41 -5.777 -3.094 11.655 1.00 72.32 H new ATOM 0 HB2 TYR A 41 -6.641 -5.647 11.122 1.00 72.12 H new ATOM 0 HB3 TYR A 41 -7.012 -5.529 12.830 1.00 72.12 H new ATOM 0 HD1 TYR A 41 -8.577 -5.320 9.868 1.00 15.35 H new ATOM 0 HD2 TYR A 41 -7.913 -2.823 13.255 1.00 34.44 H new ATOM 0 HE1 TYR A 41 -10.614 -4.057 9.334 1.00 30.10 H new ATOM 0 HE2 TYR A 41 -9.951 -1.561 12.728 1.00 72.32 H new ATOM 0 HH TYR A 41 -11.676 -1.318 11.367 1.00 61.42 H new ATOM 523 N ALA A 42 -5.105 -4.902 14.351 1.00 31.04 N ATOM 524 CA ALA A 42 -4.863 -4.815 15.785 1.00 73.21 C ATOM 525 C ALA A 42 -3.635 -3.963 16.085 1.00 75.04 C ATOM 526 O ALA A 42 -3.570 -3.290 17.112 1.00 23.53 O ATOM 527 CB ALA A 42 -4.699 -6.207 16.378 1.00 0.44 C ATOM 0 H ALA A 42 -5.044 -5.846 13.970 1.00 31.04 H new ATOM 0 HA ALA A 42 -5.727 -4.335 16.245 1.00 73.21 H new ATOM 0 HB1 ALA A 42 -4.519 -6.127 17.450 1.00 0.44 H new ATOM 0 HB2 ALA A 42 -5.606 -6.785 16.205 1.00 0.44 H new ATOM 0 HB3 ALA A 42 -3.854 -6.707 15.904 1.00 0.44 H new ATOM 533 N ASN A 43 -2.662 -3.997 15.180 1.00 42.45 N ATOM 534 CA ASN A 43 -1.434 -3.228 15.348 1.00 74.54 C ATOM 535 C ASN A 43 -1.685 -1.743 15.105 1.00 3.41 C ATOM 536 O ASN A 43 -1.438 -0.910 15.977 1.00 30.41 O ATOM 537 CB ASN A 43 -0.353 -3.738 14.392 1.00 54.45 C ATOM 538 CG ASN A 43 0.950 -2.974 14.533 1.00 54.11 C ATOM 539 OD1 ASN A 43 1.098 -2.136 15.423 1.00 42.02 O ATOM 540 ND2 ASN A 43 1.901 -3.262 13.653 1.00 51.44 N ATOM 0 H ASN A 43 -2.700 -4.549 14.323 1.00 42.45 H new ATOM 0 HA ASN A 43 -1.091 -3.357 16.375 1.00 74.54 H new ATOM 0 HB2 ASN A 43 -0.173 -4.796 14.582 1.00 54.45 H new ATOM 0 HB3 ASN A 43 -0.711 -3.655 13.366 1.00 54.45 H new ATOM 0 HD21 ASN A 43 2.799 -2.781 13.697 1.00 51.44 H new ATOM 0 HD22 ASN A 43 1.733 -3.964 12.932 1.00 51.44 H new ATOM 547 N ASP A 44 -2.177 -1.419 13.914 1.00 5.30 N ATOM 548 CA ASP A 44 -2.463 -0.035 13.556 1.00 32.04 C ATOM 549 C ASP A 44 -3.401 0.607 14.573 1.00 73.23 C ATOM 550 O ASP A 44 -3.358 1.816 14.795 1.00 40.51 O ATOM 551 CB ASP A 44 -3.082 0.035 12.158 1.00 34.12 C ATOM 552 CG ASP A 44 -3.360 1.459 11.719 1.00 41.22 C ATOM 553 OD1 ASP A 44 -4.532 1.770 11.419 1.00 52.11 O ATOM 554 OD2 ASP A 44 -2.406 2.263 11.676 1.00 14.33 O1- ATOM 0 H ASP A 44 -2.386 -2.096 13.180 1.00 5.30 H new ATOM 0 HA ASP A 44 -1.523 0.516 13.557 1.00 32.04 H new ATOM 0 HB2 ASP A 44 -2.410 -0.438 11.442 1.00 34.12 H new ATOM 0 HB3 ASP A 44 -4.012 -0.534 12.147 1.00 34.12 H new ATOM 559 N ASN A 45 -4.249 -0.212 15.188 1.00 12.44 N ATOM 560 CA ASN A 45 -5.199 0.277 16.181 1.00 4.43 C ATOM 561 C ASN A 45 -4.567 0.307 17.569 1.00 2.54 C ATOM 562 O ASN A 45 -5.036 1.012 18.462 1.00 51.11 O ATOM 563 CB ASN A 45 -6.450 -0.603 16.197 1.00 32.43 C ATOM 564 CG ASN A 45 -7.457 -0.195 15.139 1.00 4.13 C ATOM 565 OD1 ASN A 45 -8.460 0.452 15.439 1.00 3.15 O ATOM 566 ND2 ASN A 45 -7.193 -0.574 13.894 1.00 1.22 N ATOM 0 H ASN A 45 -4.298 -1.216 15.016 1.00 12.44 H new ATOM 0 HA ASN A 45 -5.482 1.294 15.908 1.00 4.43 H new ATOM 0 HB2 ASN A 45 -6.162 -1.642 16.039 1.00 32.43 H new ATOM 0 HB3 ASN A 45 -6.917 -0.548 17.180 1.00 32.43 H new ATOM 0 HD21 ASN A 45 -7.834 -0.330 13.140 1.00 1.22 H new ATOM 0 HD22 ASN A 45 -6.349 -1.110 13.692 1.00 1.22 H new ATOM 573 N GLY A 46 -3.497 -0.464 17.744 1.00 12.14 N ATOM 574 CA GLY A 46 -2.818 -0.511 19.026 1.00 34.23 C ATOM 575 C GLY A 46 -3.270 -1.679 19.879 1.00 14.22 C ATOM 576 O GLY A 46 -2.602 -2.046 20.847 1.00 44.23 O ATOM 0 H GLY A 46 -3.089 -1.056 17.021 1.00 12.14 H new ATOM 0 HA2 GLY A 46 -1.743 -0.580 18.862 1.00 34.23 H new ATOM 0 HA3 GLY A 46 -2.999 0.419 19.564 1.00 34.23 H new ATOM 580 N LEU A 47 -4.407 -2.265 19.522 1.00 61.12 N ATOM 581 CA LEU A 47 -4.950 -3.398 20.264 1.00 50.34 C ATOM 582 C LEU A 47 -4.061 -4.628 20.104 1.00 21.24 C ATOM 583 O LEU A 47 -3.812 -5.086 18.989 1.00 61.41 O ATOM 584 CB LEU A 47 -6.368 -3.714 19.786 1.00 63.31 C ATOM 585 CG LEU A 47 -7.298 -4.351 20.819 1.00 52.14 C ATOM 586 CD1 LEU A 47 -6.765 -5.708 21.252 1.00 74.31 C ATOM 587 CD2 LEU A 47 -7.468 -3.433 22.021 1.00 23.14 C ATOM 0 H LEU A 47 -4.971 -1.975 18.723 1.00 61.12 H new ATOM 0 HA LEU A 47 -4.981 -3.129 21.320 1.00 50.34 H new ATOM 0 HB2 LEU A 47 -6.826 -2.789 19.435 1.00 63.31 H new ATOM 0 HB3 LEU A 47 -6.300 -4.382 18.927 1.00 63.31 H new ATOM 0 HG LEU A 47 -8.275 -4.498 20.359 1.00 52.14 H new ATOM 0 HD11 LEU A 47 -7.440 -6.146 21.987 1.00 74.31 H new ATOM 0 HD12 LEU A 47 -6.696 -6.365 20.385 1.00 74.31 H new ATOM 0 HD13 LEU A 47 -5.776 -5.586 21.694 1.00 74.31 H new ATOM 0 HD21 LEU A 47 -8.133 -3.902 22.746 1.00 23.14 H new ATOM 0 HD22 LEU A 47 -6.497 -3.254 22.482 1.00 23.14 H new ATOM 0 HD23 LEU A 47 -7.896 -2.485 21.697 1.00 23.14 H new ATOM 599 N ASP A 48 -3.588 -5.159 21.227 1.00 41.50 N ATOM 600 CA ASP A 48 -2.730 -6.338 21.212 1.00 71.25 C ATOM 601 C ASP A 48 -2.884 -7.138 22.502 1.00 33.24 C ATOM 602 O ASP A 48 -2.867 -6.577 23.598 1.00 23.12 O ATOM 603 CB ASP A 48 -1.269 -5.929 21.022 1.00 32.02 C ATOM 604 CG ASP A 48 -0.328 -7.118 21.041 1.00 43.31 C ATOM 605 OD1 ASP A 48 -0.775 -8.235 20.705 1.00 51.05 O ATOM 606 OD2 ASP A 48 0.855 -6.932 21.392 1.00 20.21 O1- ATOM 0 H ASP A 48 -3.784 -4.792 22.158 1.00 41.50 H new ATOM 0 HA ASP A 48 -3.034 -6.968 20.376 1.00 71.25 H new ATOM 0 HB2 ASP A 48 -1.163 -5.400 20.075 1.00 32.02 H new ATOM 0 HB3 ASP A 48 -0.985 -5.231 21.810 1.00 32.02 H new ATOM 611 N GLY A 49 -3.036 -8.451 22.364 1.00 72.11 N ATOM 612 CA GLY A 49 -3.192 -9.306 23.526 1.00 24.54 C ATOM 613 C GLY A 49 -2.571 -10.675 23.327 1.00 64.54 C ATOM 614 O GLY A 49 -1.351 -10.801 23.226 1.00 62.11 O ATOM 0 H GLY A 49 -3.054 -8.938 21.468 1.00 72.11 H new ATOM 0 HA2 GLY A 49 -2.735 -8.825 24.391 1.00 24.54 H new ATOM 0 HA3 GLY A 49 -4.253 -9.421 23.749 1.00 24.54 H new ATOM 618 N GLU A 50 -3.412 -11.702 23.272 1.00 52.02 N ATOM 619 CA GLU A 50 -2.938 -13.069 23.086 1.00 15.21 C ATOM 620 C GLU A 50 -3.612 -13.720 21.882 1.00 31.01 C ATOM 621 O GLU A 50 -4.839 -13.765 21.794 1.00 61.11 O ATOM 622 CB GLU A 50 -3.201 -13.899 24.344 1.00 44.30 C ATOM 623 CG GLU A 50 -2.231 -13.613 25.477 1.00 60.44 C ATOM 624 CD GLU A 50 -2.181 -14.732 26.499 1.00 1.31 C ATOM 625 OE1 GLU A 50 -1.239 -15.550 26.437 1.00 3.43 O ATOM 626 OE2 GLU A 50 -3.083 -14.790 27.360 1.00 43.11 O1- ATOM 0 H GLU A 50 -4.425 -11.614 23.353 1.00 52.02 H new ATOM 0 HA GLU A 50 -1.864 -13.032 22.902 1.00 15.21 H new ATOM 0 HB2 GLU A 50 -4.217 -13.707 24.690 1.00 44.30 H new ATOM 0 HB3 GLU A 50 -3.146 -14.957 24.089 1.00 44.30 H new ATOM 0 HG2 GLU A 50 -1.234 -13.457 25.066 1.00 60.44 H new ATOM 0 HG3 GLU A 50 -2.520 -12.686 25.972 1.00 60.44 H new ATOM 633 N TRP A 51 -2.802 -14.222 20.958 1.00 22.25 N ATOM 634 CA TRP A 51 -3.320 -14.870 19.758 1.00 3.53 C ATOM 635 C TRP A 51 -3.603 -16.346 20.016 1.00 52.30 C ATOM 636 O TRP A 51 -2.721 -17.094 20.440 1.00 43.35 O ATOM 637 CB TRP A 51 -2.326 -14.723 18.605 1.00 70.20 C ATOM 638 CG TRP A 51 -2.127 -13.303 18.169 1.00 11.21 C ATOM 639 CD1 TRP A 51 -1.268 -12.392 18.715 1.00 21.04 C ATOM 640 CD2 TRP A 51 -2.801 -12.632 17.100 1.00 24.13 C ATOM 641 NE1 TRP A 51 -1.368 -11.194 18.048 1.00 12.23 N ATOM 642 CE2 TRP A 51 -2.301 -11.316 17.053 1.00 72.44 C ATOM 643 CE3 TRP A 51 -3.777 -13.015 16.176 1.00 41.00 C ATOM 644 CZ2 TRP A 51 -2.746 -10.384 16.119 1.00 5.32 C ATOM 645 CZ3 TRP A 51 -4.218 -12.088 15.250 1.00 73.12 C ATOM 646 CH2 TRP A 51 -3.703 -10.786 15.227 1.00 32.25 C ATOM 0 H TRP A 51 -1.784 -14.193 21.016 1.00 22.25 H new ATOM 0 HA TRP A 51 -4.256 -14.382 19.486 1.00 3.53 H new ATOM 0 HB2 TRP A 51 -1.366 -15.141 18.907 1.00 70.20 H new ATOM 0 HB3 TRP A 51 -2.676 -15.310 17.756 1.00 70.20 H new ATOM 0 HD1 TRP A 51 -0.608 -12.584 19.548 1.00 21.04 H new ATOM 0 HE1 TRP A 51 -0.834 -10.351 18.260 1.00 12.23 H new ATOM 0 HE3 TRP A 51 -4.180 -14.017 16.185 1.00 41.00 H new ATOM 0 HZ2 TRP A 51 -2.350 -9.379 16.099 1.00 5.32 H new ATOM 0 HZ3 TRP A 51 -4.973 -12.373 14.532 1.00 73.12 H new ATOM 0 HH2 TRP A 51 -4.068 -10.085 14.491 1.00 32.25 H new ATOM 657 N THR A 52 -4.840 -16.761 19.758 1.00 25.31 N ATOM 658 CA THR A 52 -5.240 -18.147 19.964 1.00 32.12 C ATOM 659 C THR A 52 -5.461 -18.858 18.634 1.00 23.50 C ATOM 660 O THR A 52 -6.053 -18.299 17.711 1.00 42.31 O ATOM 661 CB THR A 52 -6.527 -18.242 20.804 1.00 43.23 C ATOM 662 OG1 THR A 52 -7.644 -17.765 20.046 1.00 31.45 O ATOM 663 CG2 THR A 52 -6.397 -17.434 22.087 1.00 51.40 C ATOM 0 H THR A 52 -5.582 -16.156 19.406 1.00 25.31 H new ATOM 0 HA THR A 52 -4.427 -18.634 20.503 1.00 32.12 H new ATOM 0 HB THR A 52 -6.686 -19.288 21.066 1.00 43.23 H new ATOM 0 HG1 THR A 52 -8.456 -18.234 20.330 1.00 31.45 H new ATOM 0 HG21 THR A 52 -7.318 -17.516 22.664 1.00 51.40 H new ATOM 0 HG22 THR A 52 -5.564 -17.818 22.676 1.00 51.40 H new ATOM 0 HG23 THR A 52 -6.215 -16.388 21.841 1.00 51.40 H new ATOM 671 N TYR A 53 -4.983 -20.094 18.543 1.00 31.12 N ATOM 672 CA TYR A 53 -5.128 -20.882 17.324 1.00 61.23 C ATOM 673 C TYR A 53 -5.699 -22.262 17.632 1.00 61.54 C ATOM 674 O TYR A 53 -5.269 -22.929 18.574 1.00 61.35 O ATOM 675 CB TYR A 53 -3.777 -21.022 16.620 1.00 72.30 C ATOM 676 CG TYR A 53 -3.010 -19.723 16.517 1.00 22.11 C ATOM 677 CD1 TYR A 53 -3.630 -18.561 16.077 1.00 3.50 C ATOM 678 CD2 TYR A 53 -1.665 -19.659 16.858 1.00 13.20 C ATOM 679 CE1 TYR A 53 -2.933 -17.372 15.980 1.00 0.53 C ATOM 680 CE2 TYR A 53 -0.961 -18.475 16.767 1.00 32.52 C ATOM 681 CZ TYR A 53 -1.599 -17.334 16.327 1.00 34.41 C ATOM 682 OH TYR A 53 -0.900 -16.152 16.233 1.00 61.53 O ATOM 0 H TYR A 53 -4.492 -20.572 19.298 1.00 31.12 H new ATOM 0 HA TYR A 53 -5.822 -20.361 16.665 1.00 61.23 H new ATOM 0 HB2 TYR A 53 -3.170 -21.751 17.158 1.00 72.30 H new ATOM 0 HB3 TYR A 53 -3.938 -21.419 15.618 1.00 72.30 H new ATOM 0 HD1 TYR A 53 -4.675 -18.587 15.806 1.00 3.50 H new ATOM 0 HD2 TYR A 53 -1.161 -20.551 17.200 1.00 13.20 H new ATOM 0 HE1 TYR A 53 -3.430 -16.478 15.634 1.00 0.53 H new ATOM 0 HE2 TYR A 53 0.084 -18.442 17.039 1.00 32.52 H new ATOM 0 HH TYR A 53 0.027 -16.297 16.516 1.00 61.53 H new ATOM 692 N ASP A 54 -6.671 -22.685 16.831 1.00 22.23 N ATOM 693 CA ASP A 54 -7.302 -23.987 17.016 1.00 11.23 C ATOM 694 C ASP A 54 -7.612 -24.636 15.670 1.00 75.11 C ATOM 695 O ASP A 54 -8.348 -24.079 14.856 1.00 25.21 O ATOM 696 CB ASP A 54 -8.586 -23.844 17.834 1.00 12.50 C ATOM 697 CG ASP A 54 -8.313 -23.706 19.319 1.00 24.30 C ATOM 698 OD1 ASP A 54 -8.786 -22.718 19.921 1.00 51.42 O ATOM 699 OD2 ASP A 54 -7.628 -24.586 19.880 1.00 52.31 O1- ATOM 0 H ASP A 54 -7.039 -22.145 16.048 1.00 22.23 H new ATOM 0 HA ASP A 54 -6.605 -24.627 17.557 1.00 11.23 H new ATOM 0 HB2 ASP A 54 -9.140 -22.972 17.487 1.00 12.50 H new ATOM 0 HB3 ASP A 54 -9.221 -24.713 17.663 1.00 12.50 H new ATOM 704 N ASP A 55 -7.044 -25.815 15.444 1.00 61.14 N ATOM 705 CA ASP A 55 -7.259 -26.541 14.197 1.00 15.41 C ATOM 706 C ASP A 55 -8.583 -27.298 14.231 1.00 54.22 C ATOM 707 O ASP A 55 -9.188 -27.555 13.191 1.00 53.13 O ATOM 708 CB ASP A 55 -6.107 -27.514 13.943 1.00 72.40 C ATOM 709 CG ASP A 55 -5.744 -27.611 12.475 1.00 40.24 C ATOM 710 OD1 ASP A 55 -4.550 -27.816 12.170 1.00 60.04 O ATOM 711 OD2 ASP A 55 -6.654 -27.484 11.629 1.00 31.01 O1- ATOM 0 H ASP A 55 -6.431 -26.289 16.108 1.00 61.14 H new ATOM 0 HA ASP A 55 -7.297 -25.815 13.384 1.00 15.41 H new ATOM 0 HB2 ASP A 55 -5.233 -27.193 14.510 1.00 72.40 H new ATOM 0 HB3 ASP A 55 -6.382 -28.502 14.312 1.00 72.40 H new ATOM 716 N ALA A 56 -9.026 -27.653 15.432 1.00 41.02 N ATOM 717 CA ALA A 56 -10.278 -28.380 15.601 1.00 35.42 C ATOM 718 C ALA A 56 -11.462 -27.556 15.105 1.00 70.40 C ATOM 719 O ALA A 56 -12.309 -28.052 14.361 1.00 45.11 O ATOM 720 CB ALA A 56 -10.473 -28.762 17.061 1.00 42.53 C ATOM 0 H ALA A 56 -8.536 -27.449 16.303 1.00 41.02 H new ATOM 0 HA ALA A 56 -10.226 -29.290 15.003 1.00 35.42 H new ATOM 0 HB1 ALA A 56 -11.412 -29.304 17.173 1.00 42.53 H new ATOM 0 HB2 ALA A 56 -9.647 -29.395 17.385 1.00 42.53 H new ATOM 0 HB3 ALA A 56 -10.500 -27.860 17.673 1.00 42.53 H new ATOM 726 N THR A 57 -11.516 -26.295 15.522 1.00 30.04 N ATOM 727 CA THR A 57 -12.597 -25.403 15.121 1.00 23.02 C ATOM 728 C THR A 57 -12.182 -24.531 13.941 1.00 43.21 C ATOM 729 O THR A 57 -13.027 -24.004 13.218 1.00 51.43 O ATOM 730 CB THR A 57 -13.037 -24.496 16.285 1.00 64.35 C ATOM 731 OG1 THR A 57 -14.027 -23.565 15.834 1.00 15.34 O ATOM 732 CG2 THR A 57 -11.849 -23.741 16.862 1.00 2.22 C ATOM 0 H THR A 57 -10.824 -25.868 16.137 1.00 30.04 H new ATOM 0 HA THR A 57 -13.435 -26.035 14.825 1.00 23.02 H new ATOM 0 HB THR A 57 -13.461 -25.126 17.067 1.00 64.35 H new ATOM 0 HG1 THR A 57 -14.302 -22.993 16.581 1.00 15.34 H new ATOM 0 HG21 THR A 57 -12.185 -23.107 17.683 1.00 2.22 H new ATOM 0 HG22 THR A 57 -11.110 -24.452 17.232 1.00 2.22 H new ATOM 0 HG23 THR A 57 -11.399 -23.122 16.086 1.00 2.22 H new ATOM 740 N LYS A 58 -10.875 -24.384 13.751 1.00 5.52 N ATOM 741 CA LYS A 58 -10.346 -23.578 12.658 1.00 43.24 C ATOM 742 C LYS A 58 -10.803 -22.128 12.781 1.00 1.52 C ATOM 743 O LYS A 58 -11.294 -21.536 11.819 1.00 61.54 O ATOM 744 CB LYS A 58 -10.793 -24.152 11.311 1.00 22.53 C ATOM 745 CG LYS A 58 -10.442 -25.618 11.128 1.00 4.02 C ATOM 746 CD LYS A 58 -11.542 -26.525 11.653 1.00 42.13 C ATOM 747 CE LYS A 58 -11.597 -27.837 10.885 1.00 42.34 C ATOM 748 NZ LYS A 58 -12.452 -27.733 9.670 1.00 70.32 N1+ ATOM 0 H LYS A 58 -10.162 -24.813 14.341 1.00 5.52 H new ATOM 0 HA LYS A 58 -9.258 -23.604 12.714 1.00 43.24 H new ATOM 0 HB2 LYS A 58 -11.872 -24.031 11.214 1.00 22.53 H new ATOM 0 HB3 LYS A 58 -10.334 -23.574 10.509 1.00 22.53 H new ATOM 0 HG2 LYS A 58 -10.274 -25.823 10.071 1.00 4.02 H new ATOM 0 HG3 LYS A 58 -9.509 -25.837 11.648 1.00 4.02 H new ATOM 0 HD2 LYS A 58 -11.374 -26.728 12.711 1.00 42.13 H new ATOM 0 HD3 LYS A 58 -12.503 -26.016 11.575 1.00 42.13 H new ATOM 0 HE2 LYS A 58 -10.588 -28.131 10.595 1.00 42.34 H new ATOM 0 HE3 LYS A 58 -11.983 -28.622 11.535 1.00 42.34 H new ATOM 0 HZ1 LYS A 58 -12.464 -28.647 9.174 1.00 70.32 H new ATOM 0 HZ2 LYS A 58 -13.421 -27.478 9.948 1.00 70.32 H new ATOM 0 HZ3 LYS A 58 -12.069 -27.001 9.038 1.00 70.32 H new ATOM 762 N THR A 59 -10.638 -21.559 13.971 1.00 13.45 N ATOM 763 CA THR A 59 -11.033 -20.178 14.220 1.00 21.01 C ATOM 764 C THR A 59 -9.962 -19.434 15.009 1.00 11.23 C ATOM 765 O THR A 59 -9.240 -20.028 15.809 1.00 63.41 O ATOM 766 CB THR A 59 -12.365 -20.105 14.989 1.00 70.22 C ATOM 767 OG1 THR A 59 -13.311 -21.016 14.418 1.00 72.43 O ATOM 768 CG2 THR A 59 -12.931 -18.693 14.958 1.00 64.22 C ATOM 0 H THR A 59 -10.233 -22.034 14.778 1.00 13.45 H new ATOM 0 HA THR A 59 -11.158 -19.704 13.246 1.00 21.01 H new ATOM 0 HB THR A 59 -12.176 -20.381 16.026 1.00 70.22 H new ATOM 0 HG1 THR A 59 -13.433 -21.781 15.019 1.00 72.43 H new ATOM 0 HG21 THR A 59 -13.872 -18.666 15.508 1.00 64.22 H new ATOM 0 HG22 THR A 59 -12.221 -18.006 15.420 1.00 64.22 H new ATOM 0 HG23 THR A 59 -13.106 -18.394 13.925 1.00 64.22 H new ATOM 776 N PHE A 60 -9.864 -18.128 14.778 1.00 40.21 N ATOM 777 CA PHE A 60 -8.881 -17.302 15.468 1.00 72.32 C ATOM 778 C PHE A 60 -9.556 -16.386 16.485 1.00 20.51 C ATOM 779 O PHE A 60 -10.716 -16.005 16.320 1.00 43.12 O ATOM 780 CB PHE A 60 -8.088 -16.467 14.460 1.00 21.54 C ATOM 781 CG PHE A 60 -6.981 -17.229 13.790 1.00 54.41 C ATOM 782 CD1 PHE A 60 -7.249 -18.394 13.089 1.00 24.42 C ATOM 783 CD2 PHE A 60 -5.672 -16.780 13.860 1.00 32.55 C ATOM 784 CE1 PHE A 60 -6.233 -19.097 12.471 1.00 25.12 C ATOM 785 CE2 PHE A 60 -4.652 -17.479 13.243 1.00 70.10 C ATOM 786 CZ PHE A 60 -4.932 -18.640 12.549 1.00 54.13 C ATOM 0 H PHE A 60 -10.453 -17.620 14.118 1.00 40.21 H new ATOM 0 HA PHE A 60 -8.197 -17.964 16.000 1.00 72.32 H new ATOM 0 HB2 PHE A 60 -8.770 -16.087 13.699 1.00 21.54 H new ATOM 0 HB3 PHE A 60 -7.666 -15.601 14.970 1.00 21.54 H new ATOM 0 HD1 PHE A 60 -8.264 -18.757 13.025 1.00 24.42 H new ATOM 0 HD2 PHE A 60 -5.446 -15.874 14.403 1.00 32.55 H new ATOM 0 HE1 PHE A 60 -6.456 -20.003 11.927 1.00 25.12 H new ATOM 0 HE2 PHE A 60 -3.636 -17.118 13.303 1.00 70.10 H new ATOM 0 HZ PHE A 60 -4.136 -19.189 12.069 1.00 54.13 H new ATOM 796 N THR A 61 -8.823 -16.037 17.537 1.00 13.13 N ATOM 797 CA THR A 61 -9.350 -15.168 18.581 1.00 24.22 C ATOM 798 C THR A 61 -8.242 -14.333 19.213 1.00 31.40 C ATOM 799 O THR A 61 -7.058 -14.626 19.044 1.00 13.31 O ATOM 800 CB THR A 61 -10.058 -15.979 19.683 1.00 2.14 C ATOM 801 OG1 THR A 61 -10.620 -17.173 19.128 1.00 63.12 O ATOM 802 CG2 THR A 61 -11.154 -15.155 20.343 1.00 33.02 C ATOM 0 H THR A 61 -7.862 -16.343 17.689 1.00 13.13 H new ATOM 0 HA THR A 61 -10.074 -14.506 18.105 1.00 24.22 H new ATOM 0 HB THR A 61 -9.319 -16.243 20.440 1.00 2.14 H new ATOM 0 HG1 THR A 61 -11.067 -17.684 19.835 1.00 63.12 H new ATOM 0 HG21 THR A 61 -11.639 -15.749 21.117 1.00 33.02 H new ATOM 0 HG22 THR A 61 -10.718 -14.262 20.790 1.00 33.02 H new ATOM 0 HG23 THR A 61 -11.891 -14.863 19.594 1.00 33.02 H new ATOM 810 N ILE A 62 -8.634 -13.293 19.942 1.00 1.52 N ATOM 811 CA ILE A 62 -7.673 -12.417 20.600 1.00 70.34 C ATOM 812 C ILE A 62 -8.292 -11.738 21.817 1.00 43.52 C ATOM 813 O ILE A 62 -9.323 -11.072 21.714 1.00 0.25 O ATOM 814 CB ILE A 62 -7.144 -11.337 19.638 1.00 1.43 C ATOM 815 CG1 ILE A 62 -6.160 -10.415 20.362 1.00 62.02 C ATOM 816 CG2 ILE A 62 -8.298 -10.536 19.054 1.00 21.42 C ATOM 817 CD1 ILE A 62 -5.482 -9.419 19.449 1.00 54.41 C ATOM 0 H ILE A 62 -9.610 -13.037 20.092 1.00 1.52 H new ATOM 0 HA ILE A 62 -6.842 -13.045 20.920 1.00 70.34 H new ATOM 0 HB ILE A 62 -6.617 -11.827 18.819 1.00 1.43 H new ATOM 0 HG12 ILE A 62 -6.691 -9.874 21.146 1.00 62.02 H new ATOM 0 HG13 ILE A 62 -5.399 -11.022 20.853 1.00 62.02 H new ATOM 0 HG21 ILE A 62 -7.908 -9.777 18.376 1.00 21.42 H new ATOM 0 HG22 ILE A 62 -8.964 -11.203 18.507 1.00 21.42 H new ATOM 0 HG23 ILE A 62 -8.850 -10.053 19.860 1.00 21.42 H new ATOM 0 HD11 ILE A 62 -4.799 -8.799 20.030 1.00 54.41 H new ATOM 0 HD12 ILE A 62 -4.923 -9.952 18.680 1.00 54.41 H new ATOM 0 HD13 ILE A 62 -6.234 -8.787 18.978 1.00 54.41 H new ATOM 829 N THR A 63 -7.655 -11.909 22.972 1.00 50.32 N ATOM 830 CA THR A 63 -8.142 -11.312 24.209 1.00 71.11 C ATOM 831 C THR A 63 -7.162 -10.274 24.742 1.00 75.02 C ATOM 832 O THR A 63 -5.958 -10.522 24.809 1.00 71.14 O ATOM 833 CB THR A 63 -8.381 -12.381 25.292 1.00 34.12 C ATOM 834 OG1 THR A 63 -7.265 -13.277 25.350 1.00 3.13 O ATOM 835 CG2 THR A 63 -9.653 -13.165 25.009 1.00 12.23 C ATOM 0 H THR A 63 -6.801 -12.456 23.076 1.00 50.32 H new ATOM 0 HA THR A 63 -9.089 -10.826 23.974 1.00 71.11 H new ATOM 0 HB THR A 63 -8.492 -11.876 26.251 1.00 34.12 H new ATOM 0 HG1 THR A 63 -7.424 -13.953 26.042 1.00 3.13 H new ATOM 0 HG21 THR A 63 -9.800 -13.914 25.788 1.00 12.23 H new ATOM 0 HG22 THR A 63 -10.504 -12.484 24.995 1.00 12.23 H new ATOM 0 HG23 THR A 63 -9.568 -13.660 24.041 1.00 12.23 H new ATOM 843 N GLU A 64 -7.684 -9.112 25.121 1.00 0.03 N ATOM 844 CA GLU A 64 -6.853 -8.037 25.648 1.00 64.34 C ATOM 845 C GLU A 64 -7.197 -7.749 27.107 1.00 63.24 C ATOM 846 O GLU A 64 -8.361 -7.548 27.452 1.00 41.45 O ATOM 847 CB GLU A 64 -7.029 -6.768 24.811 1.00 40.12 C ATOM 848 CG GLU A 64 -5.843 -5.821 24.885 1.00 63.30 C ATOM 849 CD GLU A 64 -5.532 -5.386 26.304 1.00 22.21 C ATOM 850 OE1 GLU A 64 -4.480 -5.802 26.834 1.00 64.13 O ATOM 851 OE2 GLU A 64 -6.338 -4.630 26.884 1.00 35.24 O1- ATOM 0 H GLU A 64 -8.679 -8.891 25.073 1.00 0.03 H new ATOM 0 HA GLU A 64 -5.813 -8.357 25.594 1.00 64.34 H new ATOM 0 HB2 GLU A 64 -7.195 -7.049 23.771 1.00 40.12 H new ATOM 0 HB3 GLU A 64 -7.924 -6.243 25.146 1.00 40.12 H new ATOM 0 HG2 GLU A 64 -4.966 -6.308 24.458 1.00 63.30 H new ATOM 0 HG3 GLU A 64 -6.047 -4.941 24.275 1.00 63.30 H new TER 858 GLU A 64