USER MOD reduce.3.24.130724 H: found=0, std=0, add=427, rem=0, adj=19 USER MOD reduce.3.24.130724 removed 425 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 1 MET CE :methyl -109:sc= -0.196 (180deg=-0.869) USER MOD Set 1.2: A 50 LYS NZ :NH3+ -165:sc= -0.728 (180deg=-0.95) USER MOD Set 2.1: A 49 THR OG1 : rot 180:sc= 1.09 USER MOD Set 2.2: A 51 THR OG1 : rot 83:sc= 1.21 USER MOD Single : A 1 MET N :NH3+ 133:sc= 0.021 (180deg=0) USER MOD Single : A 2 THR OG1 : rot 20:sc= 0.157! USER MOD Single : A 4 LYS NZ :NH3+ -156:sc= 0.107 (180deg=-0.0793) USER MOD Single : A 8 ASN : amide:sc= -0.552 K(o=-0.55,f=-2.6!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ -162:sc= 0.287 (180deg=-0.533!) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 180:sc= -0.158 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot -150:sc= -0.661 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 156:sc= -0.0748 (180deg=-0.396) USER MOD Single : A 32 GLN : amide:sc= -0.704 X(o=-0.7,f=-0.22) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= -0.144 X(o=-0.14,f=-0.14) USER MOD Single : A 37 ASN : amide:sc= -0.0102 X(o=-0.01,f=-0.13) USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -12.335 -1.753 -4.002 1.00 15.35 N ATOM 2 CA MET A 1 -13.042 -1.634 -5.272 1.00 64.15 C ATOM 3 C MET A 1 -12.367 -0.609 -6.177 1.00 23.20 C ATOM 4 O MET A 1 -11.866 0.414 -5.709 1.00 10.33 O ATOM 5 CB MET A 1 -14.501 -1.238 -5.031 1.00 30.42 C ATOM 6 CG MET A 1 -15.391 -1.430 -6.248 1.00 51.25 C ATOM 7 SD MET A 1 -15.901 -3.145 -6.471 1.00 5.34 S ATOM 8 CE MET A 1 -16.920 -3.387 -5.017 1.00 31.54 C ATOM 0 H1 MET A 1 -13.020 -1.725 -3.220 1.00 15.35 H new ATOM 0 H2 MET A 1 -11.817 -2.654 -3.976 1.00 15.35 H new ATOM 0 H3 MET A 1 -11.664 -0.965 -3.903 1.00 15.35 H new ATOM 0 HA MET A 1 -13.013 -2.604 -5.769 1.00 64.15 H new ATOM 0 HB2 MET A 1 -14.897 -1.828 -4.204 1.00 30.42 H new ATOM 0 HB3 MET A 1 -14.539 -0.193 -4.724 1.00 30.42 H new ATOM 0 HG2 MET A 1 -16.276 -0.802 -6.149 1.00 51.25 H new ATOM 0 HG3 MET A 1 -14.860 -1.094 -7.139 1.00 51.25 H new ATOM 0 HE1 MET A 1 -16.407 -4.048 -4.319 1.00 31.54 H new ATOM 0 HE2 MET A 1 -17.104 -2.426 -4.538 1.00 31.54 H new ATOM 0 HE3 MET A 1 -17.870 -3.835 -5.309 1.00 31.54 H new ATOM 18 N THR A 2 -12.357 -0.890 -7.476 1.00 31.03 N ATOM 19 CA THR A 2 -11.742 0.007 -8.447 1.00 51.24 C ATOM 20 C THR A 2 -12.797 0.702 -9.299 1.00 42.33 C ATOM 21 O THR A 2 -13.704 0.060 -9.830 1.00 23.34 O ATOM 22 CB THR A 2 -10.768 -0.748 -9.371 1.00 44.04 C ATOM 23 OG1 THR A 2 -11.500 -1.576 -10.281 1.00 33.43 O ATOM 24 CG2 THR A 2 -9.806 -1.603 -8.561 1.00 65.01 C ATOM 0 H THR A 2 -12.768 -1.732 -7.880 1.00 31.03 H new ATOM 0 HA THR A 2 -11.187 0.754 -7.880 1.00 51.24 H new ATOM 0 HB THR A 2 -10.191 -0.013 -9.932 1.00 44.04 H new ATOM 0 HG1 THR A 2 -12.427 -1.262 -10.336 1.00 33.43 H new ATOM 0 HG21 THR A 2 -9.128 -2.126 -9.235 1.00 65.01 H new ATOM 0 HG22 THR A 2 -9.230 -0.966 -7.890 1.00 65.01 H new ATOM 0 HG23 THR A 2 -10.369 -2.330 -7.976 1.00 65.01 H new ATOM 32 N PHE A 3 -12.674 2.020 -9.426 1.00 14.21 N ATOM 33 CA PHE A 3 -13.619 2.802 -10.214 1.00 11.03 C ATOM 34 C PHE A 3 -13.004 3.214 -11.549 1.00 1.44 C ATOM 35 O PHE A 3 -11.832 3.586 -11.618 1.00 51.21 O ATOM 36 CB PHE A 3 -14.057 4.046 -9.437 1.00 63.43 C ATOM 37 CG PHE A 3 -15.309 3.841 -8.634 1.00 1.05 C ATOM 38 CD1 PHE A 3 -15.302 3.031 -7.510 1.00 40.25 C ATOM 39 CD2 PHE A 3 -16.494 4.456 -9.004 1.00 64.04 C ATOM 40 CE1 PHE A 3 -16.452 2.839 -6.768 1.00 60.15 C ATOM 41 CE2 PHE A 3 -17.648 4.270 -8.266 1.00 41.21 C ATOM 42 CZ PHE A 3 -17.627 3.459 -7.148 1.00 21.42 C ATOM 0 H PHE A 3 -11.930 2.568 -8.994 1.00 14.21 H new ATOM 0 HA PHE A 3 -14.491 2.179 -10.412 1.00 11.03 H new ATOM 0 HB2 PHE A 3 -13.251 4.349 -8.768 1.00 63.43 H new ATOM 0 HB3 PHE A 3 -14.215 4.866 -10.138 1.00 63.43 H new ATOM 0 HD1 PHE A 3 -14.386 2.543 -7.210 1.00 40.25 H new ATOM 0 HD2 PHE A 3 -16.516 5.088 -9.879 1.00 64.04 H new ATOM 0 HE1 PHE A 3 -16.432 2.206 -5.893 1.00 60.15 H new ATOM 0 HE2 PHE A 3 -18.565 4.758 -8.563 1.00 41.21 H new ATOM 0 HZ PHE A 3 -18.528 3.310 -6.572 1.00 21.42 H new ATOM 52 N LYS A 4 -13.803 3.144 -12.608 1.00 3.25 N ATOM 53 CA LYS A 4 -13.340 3.509 -13.942 1.00 54.54 C ATOM 54 C LYS A 4 -14.044 4.769 -14.436 1.00 41.11 C ATOM 55 O LYS A 4 -15.236 4.744 -14.747 1.00 61.11 O ATOM 56 CB LYS A 4 -13.582 2.359 -14.921 1.00 3.33 C ATOM 57 CG LYS A 4 -13.040 2.622 -16.316 1.00 44.53 C ATOM 58 CD LYS A 4 -13.339 1.468 -17.257 1.00 33.45 C ATOM 59 CE LYS A 4 -12.259 0.399 -17.188 1.00 60.12 C ATOM 60 NZ LYS A 4 -11.007 0.832 -17.868 1.00 34.34 N1+ ATOM 0 H LYS A 4 -14.775 2.838 -12.569 1.00 3.25 H new ATOM 0 HA LYS A 4 -12.270 3.710 -13.886 1.00 54.54 H new ATOM 0 HB2 LYS A 4 -13.121 1.454 -14.526 1.00 3.33 H new ATOM 0 HB3 LYS A 4 -14.653 2.168 -14.987 1.00 3.33 H new ATOM 0 HG2 LYS A 4 -13.479 3.538 -16.711 1.00 44.53 H new ATOM 0 HG3 LYS A 4 -11.963 2.781 -16.265 1.00 44.53 H new ATOM 0 HD2 LYS A 4 -14.304 1.029 -17.002 1.00 33.45 H new ATOM 0 HD3 LYS A 4 -13.419 1.841 -18.278 1.00 33.45 H new ATOM 0 HE2 LYS A 4 -12.044 0.166 -16.145 1.00 60.12 H new ATOM 0 HE3 LYS A 4 -12.625 -0.518 -17.650 1.00 60.12 H new ATOM 0 HZ1 LYS A 4 -10.464 -0.005 -18.161 1.00 34.34 H new ATOM 0 HZ2 LYS A 4 -11.246 1.401 -18.705 1.00 34.34 H new ATOM 0 HZ3 LYS A 4 -10.436 1.403 -17.213 1.00 34.34 H new ATOM 74 N LEU A 5 -13.301 5.867 -14.510 1.00 1.44 N ATOM 75 CA LEU A 5 -13.854 7.137 -14.969 1.00 1.13 C ATOM 76 C LEU A 5 -13.750 7.258 -16.486 1.00 71.35 C ATOM 77 O LEU A 5 -12.652 7.283 -17.042 1.00 1.22 O ATOM 78 CB LEU A 5 -13.126 8.304 -14.301 1.00 31.14 C ATOM 79 CG LEU A 5 -13.989 9.511 -13.934 1.00 44.21 C ATOM 80 CD1 LEU A 5 -13.164 10.554 -13.197 1.00 25.24 C ATOM 81 CD2 LEU A 5 -14.622 10.114 -15.180 1.00 23.24 C ATOM 0 H LEU A 5 -12.313 5.904 -14.258 1.00 1.44 H new ATOM 0 HA LEU A 5 -14.908 7.169 -14.692 1.00 1.13 H new ATOM 0 HB2 LEU A 5 -12.647 7.936 -13.394 1.00 31.14 H new ATOM 0 HB3 LEU A 5 -12.331 8.640 -14.967 1.00 31.14 H new ATOM 0 HG LEU A 5 -14.786 9.174 -13.272 1.00 44.21 H new ATOM 0 HD11 LEU A 5 -13.796 11.406 -12.944 1.00 25.24 H new ATOM 0 HD12 LEU A 5 -12.759 10.119 -12.283 1.00 25.24 H new ATOM 0 HD13 LEU A 5 -12.345 10.887 -13.834 1.00 25.24 H new ATOM 0 HD21 LEU A 5 -15.233 10.972 -14.899 1.00 23.24 H new ATOM 0 HD22 LEU A 5 -13.839 10.435 -15.867 1.00 23.24 H new ATOM 0 HD23 LEU A 5 -15.248 9.367 -15.668 1.00 23.24 H new ATOM 93 N ILE A 6 -14.899 7.338 -17.148 1.00 24.13 N ATOM 94 CA ILE A 6 -14.937 7.461 -18.600 1.00 62.22 C ATOM 95 C ILE A 6 -15.783 8.655 -19.028 1.00 53.35 C ATOM 96 O ILE A 6 -16.953 8.765 -18.656 1.00 75.11 O ATOM 97 CB ILE A 6 -15.496 6.186 -19.259 1.00 63.11 C ATOM 98 CG1 ILE A 6 -14.716 4.958 -18.787 1.00 32.15 C ATOM 99 CG2 ILE A 6 -15.440 6.306 -20.775 1.00 54.12 C ATOM 100 CD1 ILE A 6 -15.280 3.651 -19.299 1.00 20.03 C ATOM 0 H ILE A 6 -15.816 7.320 -16.702 1.00 24.13 H new ATOM 0 HA ILE A 6 -13.909 7.610 -18.931 1.00 62.22 H new ATOM 0 HB ILE A 6 -16.538 6.067 -18.962 1.00 63.11 H new ATOM 0 HG12 ILE A 6 -13.679 5.049 -19.111 1.00 32.15 H new ATOM 0 HG13 ILE A 6 -14.708 4.939 -17.697 1.00 32.15 H new ATOM 0 HG21 ILE A 6 -15.838 5.398 -21.227 1.00 54.12 H new ATOM 0 HG22 ILE A 6 -16.035 7.161 -21.095 1.00 54.12 H new ATOM 0 HG23 ILE A 6 -14.406 6.445 -21.091 1.00 54.12 H new ATOM 0 HD11 ILE A 6 -14.677 2.823 -18.925 1.00 20.03 H new ATOM 0 HD12 ILE A 6 -16.307 3.537 -18.953 1.00 20.03 H new ATOM 0 HD13 ILE A 6 -15.262 3.649 -20.389 1.00 20.03 H new ATOM 112 N ILE A 7 -15.187 9.545 -19.814 1.00 30.14 N ATOM 113 CA ILE A 7 -15.887 10.729 -20.295 1.00 34.51 C ATOM 114 C ILE A 7 -16.316 10.561 -21.750 1.00 52.33 C ATOM 115 O ILE A 7 -15.483 10.549 -22.655 1.00 72.34 O ATOM 116 CB ILE A 7 -15.012 11.990 -20.172 1.00 62.11 C ATOM 117 CG1 ILE A 7 -14.490 12.138 -18.741 1.00 32.31 C ATOM 118 CG2 ILE A 7 -15.801 13.225 -20.583 1.00 14.31 C ATOM 119 CD1 ILE A 7 -13.176 11.427 -18.502 1.00 75.32 C ATOM 0 H ILE A 7 -14.221 9.468 -20.131 1.00 30.14 H new ATOM 0 HA ILE A 7 -16.771 10.848 -19.669 1.00 34.51 H new ATOM 0 HB ILE A 7 -14.158 11.888 -20.842 1.00 62.11 H new ATOM 0 HG12 ILE A 7 -14.367 13.197 -18.515 1.00 32.31 H new ATOM 0 HG13 ILE A 7 -15.236 11.749 -18.048 1.00 32.31 H new ATOM 0 HG21 ILE A 7 -15.169 14.108 -20.491 1.00 14.31 H new ATOM 0 HG22 ILE A 7 -16.129 13.120 -21.617 1.00 14.31 H new ATOM 0 HG23 ILE A 7 -16.671 13.333 -19.936 1.00 14.31 H new ATOM 0 HD11 ILE A 7 -12.866 11.574 -17.468 1.00 75.32 H new ATOM 0 HD12 ILE A 7 -13.298 10.361 -18.696 1.00 75.32 H new ATOM 0 HD13 ILE A 7 -12.416 11.833 -19.170 1.00 75.32 H new ATOM 131 N ASN A 8 -17.621 10.433 -21.965 1.00 40.13 N ATOM 132 CA ASN A 8 -18.160 10.268 -23.311 1.00 12.04 C ATOM 133 C ASN A 8 -18.612 11.607 -23.884 1.00 11.01 C ATOM 134 O ASN A 8 -19.807 11.886 -23.973 1.00 0.32 O ATOM 135 CB ASN A 8 -19.333 9.285 -23.294 1.00 61.05 C ATOM 136 CG ASN A 8 -18.907 7.882 -22.910 1.00 42.52 C ATOM 137 OD1 ASN A 8 -17.723 7.616 -22.702 1.00 24.41 O ATOM 138 ND2 ASN A 8 -19.872 6.976 -22.812 1.00 64.13 N ATOM 0 H ASN A 8 -18.324 10.440 -21.226 1.00 40.13 H new ATOM 0 HA ASN A 8 -17.369 9.870 -23.947 1.00 12.04 H new ATOM 0 HB2 ASN A 8 -20.088 9.637 -22.591 1.00 61.05 H new ATOM 0 HB3 ASN A 8 -19.799 9.263 -24.279 1.00 61.05 H new ATOM 0 HD21 ASN A 8 -19.645 6.015 -22.555 1.00 64.13 H new ATOM 0 HD22 ASN A 8 -20.840 7.241 -22.993 1.00 64.13 H new ATOM 145 N GLY A 9 -17.646 12.434 -24.273 1.00 55.13 N ATOM 146 CA GLY A 9 -17.964 13.735 -24.835 1.00 54.33 C ATOM 147 C GLY A 9 -17.193 14.022 -26.107 1.00 12.13 C ATOM 148 O GLY A 9 -16.141 13.430 -26.352 1.00 31.02 O ATOM 0 H GLY A 9 -16.649 12.227 -24.209 1.00 55.13 H new ATOM 0 HA2 GLY A 9 -19.033 13.786 -25.043 1.00 54.33 H new ATOM 0 HA3 GLY A 9 -17.745 14.508 -24.099 1.00 54.33 H new ATOM 152 N LYS A 10 -17.714 14.932 -26.921 1.00 45.12 N ATOM 153 CA LYS A 10 -17.069 15.298 -28.176 1.00 44.22 C ATOM 154 C LYS A 10 -15.907 16.257 -27.932 1.00 23.05 C ATOM 155 O LYS A 10 -14.963 16.319 -28.720 1.00 25.41 O ATOM 156 CB LYS A 10 -18.082 15.939 -29.127 1.00 31.12 C ATOM 157 CG LYS A 10 -17.762 15.717 -30.596 1.00 10.22 C ATOM 158 CD LYS A 10 -18.927 16.114 -31.486 1.00 41.21 C ATOM 159 CE LYS A 10 -18.877 15.392 -32.824 1.00 15.11 C ATOM 160 NZ LYS A 10 -19.609 16.138 -33.885 1.00 12.24 N1+ ATOM 0 H LYS A 10 -18.584 15.431 -26.734 1.00 45.12 H new ATOM 0 HA LYS A 10 -16.677 14.389 -28.632 1.00 44.22 H new ATOM 0 HB2 LYS A 10 -19.072 15.536 -28.915 1.00 31.12 H new ATOM 0 HB3 LYS A 10 -18.125 17.010 -28.931 1.00 31.12 H new ATOM 0 HG2 LYS A 10 -16.880 16.297 -30.869 1.00 10.22 H new ATOM 0 HG3 LYS A 10 -17.517 14.668 -30.762 1.00 10.22 H new ATOM 0 HD2 LYS A 10 -19.866 15.884 -30.982 1.00 41.21 H new ATOM 0 HD3 LYS A 10 -18.909 17.191 -31.652 1.00 41.21 H new ATOM 0 HE2 LYS A 10 -17.838 15.258 -33.125 1.00 15.11 H new ATOM 0 HE3 LYS A 10 -19.309 14.397 -32.716 1.00 15.11 H new ATOM 0 HZ1 LYS A 10 -19.551 15.613 -34.781 1.00 12.24 H new ATOM 0 HZ2 LYS A 10 -20.606 16.244 -33.610 1.00 12.24 H new ATOM 0 HZ3 LYS A 10 -19.181 17.078 -34.006 1.00 12.24 H new ATOM 174 N THR A 11 -15.983 17.002 -26.833 1.00 4.01 N ATOM 175 CA THR A 11 -14.938 17.956 -26.485 1.00 71.41 C ATOM 176 C THR A 11 -13.630 17.246 -26.157 1.00 70.40 C ATOM 177 O THR A 11 -12.571 17.600 -26.678 1.00 41.44 O ATOM 178 CB THR A 11 -15.351 18.826 -25.282 1.00 75.24 C ATOM 179 OG1 THR A 11 -16.651 19.384 -25.504 1.00 62.30 O ATOM 180 CG2 THR A 11 -14.346 19.946 -25.054 1.00 75.13 C ATOM 0 H THR A 11 -16.757 16.963 -26.170 1.00 4.01 H new ATOM 0 HA THR A 11 -14.792 18.595 -27.356 1.00 71.41 H new ATOM 0 HB THR A 11 -15.374 18.193 -24.395 1.00 75.24 H new ATOM 0 HG1 THR A 11 -16.907 19.934 -24.734 1.00 62.30 H new ATOM 0 HG21 THR A 11 -14.658 20.547 -24.200 1.00 75.13 H new ATOM 0 HG22 THR A 11 -13.363 19.518 -24.857 1.00 75.13 H new ATOM 0 HG23 THR A 11 -14.296 20.576 -25.942 1.00 75.13 H new ATOM 188 N LEU A 12 -13.709 16.240 -25.292 1.00 10.53 N ATOM 189 CA LEU A 12 -12.530 15.477 -24.896 1.00 24.45 C ATOM 190 C LEU A 12 -12.892 14.024 -24.612 1.00 20.43 C ATOM 191 O LEU A 12 -14.068 13.660 -24.582 1.00 60.15 O ATOM 192 CB LEU A 12 -11.884 16.106 -23.660 1.00 64.24 C ATOM 193 CG LEU A 12 -12.590 15.846 -22.329 1.00 74.53 C ATOM 194 CD1 LEU A 12 -12.054 14.580 -21.678 1.00 13.05 C ATOM 195 CD2 LEU A 12 -12.424 17.037 -21.396 1.00 70.04 C ATOM 0 H LEU A 12 -14.577 15.934 -24.852 1.00 10.53 H new ATOM 0 HA LEU A 12 -11.818 15.499 -25.721 1.00 24.45 H new ATOM 0 HB2 LEU A 12 -10.860 15.739 -23.583 1.00 64.24 H new ATOM 0 HB3 LEU A 12 -11.826 17.184 -23.813 1.00 64.24 H new ATOM 0 HG LEU A 12 -13.653 15.707 -22.525 1.00 74.53 H new ATOM 0 HD11 LEU A 12 -12.568 14.412 -20.732 1.00 13.05 H new ATOM 0 HD12 LEU A 12 -12.224 13.731 -22.340 1.00 13.05 H new ATOM 0 HD13 LEU A 12 -10.985 14.689 -21.495 1.00 13.05 H new ATOM 0 HD21 LEU A 12 -12.933 16.835 -20.454 1.00 70.04 H new ATOM 0 HD22 LEU A 12 -11.364 17.206 -21.207 1.00 70.04 H new ATOM 0 HD23 LEU A 12 -12.856 17.924 -21.858 1.00 70.04 H new ATOM 207 N LYS A 13 -11.874 13.196 -24.401 1.00 54.31 N ATOM 208 CA LYS A 13 -12.084 11.782 -24.114 1.00 1.32 C ATOM 209 C LYS A 13 -10.901 11.201 -23.345 1.00 1.23 C ATOM 210 O LYS A 13 -9.802 11.074 -23.881 1.00 52.21 O ATOM 211 CB LYS A 13 -12.293 11.002 -25.414 1.00 51.43 C ATOM 212 CG LYS A 13 -13.131 9.747 -25.244 1.00 3.42 C ATOM 213 CD LYS A 13 -14.610 10.032 -25.445 1.00 73.01 C ATOM 214 CE LYS A 13 -14.997 9.955 -26.913 1.00 63.41 C ATOM 215 NZ LYS A 13 -14.751 11.242 -27.621 1.00 44.44 N1+ ATOM 0 H LYS A 13 -10.895 13.480 -24.423 1.00 54.31 H new ATOM 0 HA LYS A 13 -12.977 11.691 -23.495 1.00 1.32 H new ATOM 0 HB2 LYS A 13 -12.773 11.653 -26.145 1.00 51.43 H new ATOM 0 HB3 LYS A 13 -11.321 10.727 -25.823 1.00 51.43 H new ATOM 0 HG2 LYS A 13 -12.805 8.991 -25.959 1.00 3.42 H new ATOM 0 HG3 LYS A 13 -12.971 9.334 -24.248 1.00 3.42 H new ATOM 0 HD2 LYS A 13 -15.201 9.316 -24.874 1.00 73.01 H new ATOM 0 HD3 LYS A 13 -14.847 11.022 -25.056 1.00 73.01 H new ATOM 0 HE2 LYS A 13 -14.429 9.160 -27.397 1.00 63.41 H new ATOM 0 HE3 LYS A 13 -16.051 9.690 -26.997 1.00 63.41 H new ATOM 0 HZ1 LYS A 13 -15.292 11.259 -28.509 1.00 44.44 H new ATOM 0 HZ2 LYS A 13 -15.052 12.033 -27.017 1.00 44.44 H new ATOM 0 HZ3 LYS A 13 -13.737 11.334 -27.832 1.00 44.44 H new ATOM 229 N GLY A 14 -11.137 10.850 -22.084 1.00 54.42 N ATOM 230 CA GLY A 14 -10.082 10.286 -21.263 1.00 2.12 C ATOM 231 C GLY A 14 -10.501 8.995 -20.586 1.00 75.42 C ATOM 232 O GLY A 14 -11.597 8.489 -20.827 1.00 63.11 O ATOM 0 H GLY A 14 -12.039 10.946 -21.617 1.00 54.42 H new ATOM 0 HA2 GLY A 14 -9.204 10.100 -21.882 1.00 2.12 H new ATOM 0 HA3 GLY A 14 -9.789 11.012 -20.505 1.00 2.12 H new ATOM 236 N GLU A 15 -9.626 8.462 -19.740 1.00 72.23 N ATOM 237 CA GLU A 15 -9.911 7.221 -19.029 1.00 3.51 C ATOM 238 C GLU A 15 -8.909 6.997 -17.900 1.00 1.22 C ATOM 239 O GLU A 15 -7.696 7.036 -18.113 1.00 65.14 O ATOM 240 CB GLU A 15 -9.880 6.035 -19.995 1.00 14.14 C ATOM 241 CG GLU A 15 -10.332 4.726 -19.368 1.00 35.14 C ATOM 242 CD GLU A 15 -10.921 3.766 -20.384 1.00 55.32 C ATOM 243 OE1 GLU A 15 -11.814 4.186 -21.149 1.00 22.32 O ATOM 244 OE2 GLU A 15 -10.489 2.594 -20.413 1.00 15.31 O1- ATOM 0 H GLU A 15 -8.715 8.869 -19.530 1.00 72.23 H new ATOM 0 HA GLU A 15 -10.908 7.302 -18.596 1.00 3.51 H new ATOM 0 HB2 GLU A 15 -10.518 6.257 -20.850 1.00 14.14 H new ATOM 0 HB3 GLU A 15 -8.866 5.914 -20.376 1.00 14.14 H new ATOM 0 HG2 GLU A 15 -9.484 4.252 -18.875 1.00 35.14 H new ATOM 0 HG3 GLU A 15 -11.074 4.934 -18.597 1.00 35.14 H new ATOM 251 N THR A 16 -9.424 6.763 -16.697 1.00 21.54 N ATOM 252 CA THR A 16 -8.577 6.536 -15.533 1.00 1.20 C ATOM 253 C THR A 16 -9.201 5.514 -14.590 1.00 52.23 C ATOM 254 O THR A 16 -10.422 5.369 -14.534 1.00 32.01 O ATOM 255 CB THR A 16 -8.321 7.843 -14.761 1.00 21.41 C ATOM 256 OG1 THR A 16 -9.508 8.243 -14.067 1.00 33.41 O ATOM 257 CG2 THR A 16 -7.881 8.953 -15.703 1.00 3.32 C ATOM 0 H THR A 16 -10.425 6.726 -16.503 1.00 21.54 H new ATOM 0 HA THR A 16 -7.627 6.151 -15.903 1.00 1.20 H new ATOM 0 HB THR A 16 -7.523 7.662 -14.041 1.00 21.41 H new ATOM 0 HG1 THR A 16 -9.336 9.074 -13.577 1.00 33.41 H new ATOM 0 HG21 THR A 16 -7.706 9.866 -15.133 1.00 3.32 H new ATOM 0 HG22 THR A 16 -6.961 8.659 -16.208 1.00 3.32 H new ATOM 0 HG23 THR A 16 -8.660 9.131 -16.444 1.00 3.32 H new ATOM 265 N THR A 17 -8.355 4.807 -13.848 1.00 42.53 N ATOM 266 CA THR A 17 -8.824 3.798 -12.906 1.00 1.45 C ATOM 267 C THR A 17 -7.865 3.658 -11.728 1.00 74.25 C ATOM 268 O THR A 17 -6.655 3.832 -11.874 1.00 42.51 O ATOM 269 CB THR A 17 -8.986 2.426 -13.587 1.00 43.21 C ATOM 270 OG1 THR A 17 -9.509 2.594 -14.910 1.00 52.43 O ATOM 271 CG2 THR A 17 -9.911 1.528 -12.781 1.00 13.34 C ATOM 0 H THR A 17 -7.341 4.914 -13.881 1.00 42.53 H new ATOM 0 HA THR A 17 -9.796 4.132 -12.543 1.00 1.45 H new ATOM 0 HB THR A 17 -8.005 1.954 -13.642 1.00 43.21 H new ATOM 0 HG1 THR A 17 -9.608 1.717 -15.337 1.00 52.43 H new ATOM 0 HG21 THR A 17 -10.010 0.565 -13.282 1.00 13.34 H new ATOM 0 HG22 THR A 17 -9.495 1.378 -11.785 1.00 13.34 H new ATOM 0 HG23 THR A 17 -10.892 1.996 -12.698 1.00 13.34 H new ATOM 279 N THR A 18 -8.414 3.341 -10.559 1.00 40.42 N ATOM 280 CA THR A 18 -7.608 3.177 -9.356 1.00 72.45 C ATOM 281 C THR A 18 -8.452 2.662 -8.195 1.00 70.13 C ATOM 282 O THR A 18 -9.635 2.984 -8.086 1.00 43.25 O ATOM 283 CB THR A 18 -6.941 4.502 -8.943 1.00 73.30 C ATOM 284 OG1 THR A 18 -6.135 4.302 -7.777 1.00 32.51 O ATOM 285 CG2 THR A 18 -7.987 5.571 -8.664 1.00 71.22 C ATOM 0 H THR A 18 -9.414 3.193 -10.420 1.00 40.42 H new ATOM 0 HA THR A 18 -6.834 2.447 -9.591 1.00 72.45 H new ATOM 0 HB THR A 18 -6.311 4.838 -9.767 1.00 73.30 H new ATOM 0 HG1 THR A 18 -5.713 5.149 -7.522 1.00 32.51 H new ATOM 0 HG21 THR A 18 -7.492 6.498 -8.374 1.00 71.22 H new ATOM 0 HG22 THR A 18 -8.581 5.742 -9.562 1.00 71.22 H new ATOM 0 HG23 THR A 18 -8.639 5.240 -7.856 1.00 71.22 H new ATOM 293 N GLU A 19 -7.835 1.862 -7.331 1.00 13.01 N ATOM 294 CA GLU A 19 -8.531 1.303 -6.178 1.00 53.14 C ATOM 295 C GLU A 19 -8.588 2.312 -5.035 1.00 63.34 C ATOM 296 O GLU A 19 -7.752 3.211 -4.944 1.00 14.04 O ATOM 297 CB GLU A 19 -7.839 0.022 -5.708 1.00 12.24 C ATOM 298 CG GLU A 19 -8.736 -0.887 -4.884 1.00 52.52 C ATOM 299 CD GLU A 19 -8.255 -2.325 -4.873 1.00 43.01 C ATOM 300 OE1 GLU A 19 -7.111 -2.571 -5.309 1.00 34.33 O ATOM 301 OE2 GLU A 19 -9.022 -3.204 -4.427 1.00 40.31 O1- ATOM 0 H GLU A 19 -6.856 1.587 -7.407 1.00 13.01 H new ATOM 0 HA GLU A 19 -9.551 1.066 -6.482 1.00 53.14 H new ATOM 0 HB2 GLU A 19 -7.480 -0.527 -6.578 1.00 12.24 H new ATOM 0 HB3 GLU A 19 -6.963 0.288 -5.116 1.00 12.24 H new ATOM 0 HG2 GLU A 19 -8.782 -0.515 -3.860 1.00 52.52 H new ATOM 0 HG3 GLU A 19 -9.750 -0.850 -5.283 1.00 52.52 H new ATOM 308 N ALA A 20 -9.581 2.157 -4.165 1.00 73.01 N ATOM 309 CA ALA A 20 -9.747 3.053 -3.027 1.00 24.33 C ATOM 310 C ALA A 20 -10.047 2.271 -1.752 1.00 50.12 C ATOM 311 O ALA A 20 -10.215 1.053 -1.784 1.00 0.24 O ATOM 312 CB ALA A 20 -10.855 4.059 -3.304 1.00 21.43 C ATOM 0 H ALA A 20 -10.283 1.419 -4.227 1.00 73.01 H new ATOM 0 HA ALA A 20 -8.811 3.591 -2.881 1.00 24.33 H new ATOM 0 HB1 ALA A 20 -10.968 4.721 -2.446 1.00 21.43 H new ATOM 0 HB2 ALA A 20 -10.600 4.647 -4.186 1.00 21.43 H new ATOM 0 HB3 ALA A 20 -11.792 3.530 -3.479 1.00 21.43 H new ATOM 318 N VAL A 21 -10.110 2.981 -0.630 1.00 62.00 N ATOM 319 CA VAL A 21 -10.389 2.354 0.656 1.00 60.23 C ATOM 320 C VAL A 21 -11.723 1.615 0.630 1.00 63.31 C ATOM 321 O VAL A 21 -11.854 0.528 1.192 1.00 62.31 O ATOM 322 CB VAL A 21 -10.413 3.392 1.794 1.00 33.45 C ATOM 323 CG1 VAL A 21 -11.408 4.499 1.486 1.00 12.12 C ATOM 324 CG2 VAL A 21 -10.741 2.722 3.119 1.00 32.32 C ATOM 0 H VAL A 21 -9.972 3.991 -0.586 1.00 62.00 H new ATOM 0 HA VAL A 21 -9.585 1.641 0.841 1.00 60.23 H new ATOM 0 HB VAL A 21 -9.422 3.840 1.875 1.00 33.45 H new ATOM 0 HG11 VAL A 21 -11.411 5.223 2.301 1.00 12.12 H new ATOM 0 HG12 VAL A 21 -11.123 4.997 0.559 1.00 12.12 H new ATOM 0 HG13 VAL A 21 -12.405 4.072 1.376 1.00 12.12 H new ATOM 0 HG21 VAL A 21 -10.754 3.470 3.912 1.00 32.32 H new ATOM 0 HG22 VAL A 21 -11.719 2.246 3.054 1.00 32.32 H new ATOM 0 HG23 VAL A 21 -9.985 1.969 3.343 1.00 32.32 H new ATOM 334 N ASP A 22 -12.711 2.213 -0.028 1.00 14.51 N ATOM 335 CA ASP A 22 -14.035 1.611 -0.130 1.00 72.04 C ATOM 336 C ASP A 22 -14.773 2.127 -1.362 1.00 35.04 C ATOM 337 O ASP A 22 -14.482 3.213 -1.863 1.00 35.31 O ATOM 338 CB ASP A 22 -14.851 1.907 1.129 1.00 62.42 C ATOM 339 CG ASP A 22 -14.390 1.094 2.322 1.00 14.11 C ATOM 340 OD1 ASP A 22 -14.033 1.703 3.353 1.00 44.22 O ATOM 341 OD2 ASP A 22 -14.387 -0.151 2.226 1.00 52.14 O1- ATOM 0 H ASP A 22 -12.620 3.114 -0.498 1.00 14.51 H new ATOM 0 HA ASP A 22 -13.910 0.533 -0.228 1.00 72.04 H new ATOM 0 HB2 ASP A 22 -14.776 2.968 1.366 1.00 62.42 H new ATOM 0 HB3 ASP A 22 -15.903 1.697 0.934 1.00 62.42 H new ATOM 346 N ALA A 23 -15.728 1.339 -1.846 1.00 2.12 N ATOM 347 CA ALA A 23 -16.508 1.716 -3.019 1.00 14.43 C ATOM 348 C ALA A 23 -17.192 3.064 -2.813 1.00 10.12 C ATOM 349 O ALA A 23 -17.005 3.992 -3.600 1.00 2.51 O ATOM 350 CB ALA A 23 -17.537 0.642 -3.335 1.00 21.14 C ATOM 0 H ALA A 23 -15.980 0.436 -1.444 1.00 2.12 H new ATOM 0 HA ALA A 23 -15.826 1.810 -3.864 1.00 14.43 H new ATOM 0 HB1 ALA A 23 -18.112 0.936 -4.213 1.00 21.14 H new ATOM 0 HB2 ALA A 23 -17.029 -0.302 -3.534 1.00 21.14 H new ATOM 0 HB3 ALA A 23 -18.209 0.520 -2.485 1.00 21.14 H new ATOM 356 N ALA A 24 -17.985 3.163 -1.751 1.00 41.32 N ATOM 357 CA ALA A 24 -18.696 4.398 -1.442 1.00 52.32 C ATOM 358 C ALA A 24 -17.727 5.564 -1.283 1.00 3.04 C ATOM 359 O ALA A 24 -18.092 6.722 -1.489 1.00 1.34 O ATOM 360 CB ALA A 24 -19.529 4.226 -0.181 1.00 11.32 C ATOM 0 H ALA A 24 -18.151 2.404 -1.091 1.00 41.32 H new ATOM 0 HA ALA A 24 -19.361 4.623 -2.276 1.00 52.32 H new ATOM 0 HB1 ALA A 24 -20.054 5.156 0.038 1.00 11.32 H new ATOM 0 HB2 ALA A 24 -20.254 3.426 -0.330 1.00 11.32 H new ATOM 0 HB3 ALA A 24 -18.876 3.973 0.654 1.00 11.32 H new ATOM 366 N THR A 25 -16.489 5.252 -0.914 1.00 70.42 N ATOM 367 CA THR A 25 -15.467 6.275 -0.725 1.00 34.03 C ATOM 368 C THR A 25 -14.910 6.749 -2.062 1.00 61.00 C ATOM 369 O THR A 25 -14.546 7.915 -2.215 1.00 73.14 O ATOM 370 CB THR A 25 -14.307 5.756 0.147 1.00 5.30 C ATOM 371 OG1 THR A 25 -14.813 5.266 1.394 1.00 15.25 O ATOM 372 CG2 THR A 25 -13.289 6.857 0.403 1.00 11.43 C ATOM 0 H THR A 25 -16.169 4.299 -0.740 1.00 70.42 H new ATOM 0 HA THR A 25 -15.947 7.112 -0.217 1.00 34.03 H new ATOM 0 HB THR A 25 -13.814 4.944 -0.388 1.00 5.30 H new ATOM 0 HG1 THR A 25 -14.135 5.386 2.092 1.00 15.25 H new ATOM 0 HG21 THR A 25 -12.479 6.468 1.020 1.00 11.43 H new ATOM 0 HG22 THR A 25 -12.885 7.207 -0.547 1.00 11.43 H new ATOM 0 HG23 THR A 25 -13.772 7.687 0.919 1.00 11.43 H new ATOM 380 N ALA A 26 -14.846 5.838 -3.027 1.00 54.42 N ATOM 381 CA ALA A 26 -14.335 6.165 -4.353 1.00 12.11 C ATOM 382 C ALA A 26 -15.412 6.821 -5.210 1.00 53.12 C ATOM 383 O ALA A 26 -15.108 7.570 -6.139 1.00 31.01 O ATOM 384 CB ALA A 26 -13.803 4.914 -5.037 1.00 51.23 C ATOM 0 H ALA A 26 -15.141 4.868 -2.916 1.00 54.42 H new ATOM 0 HA ALA A 26 -13.518 6.877 -4.235 1.00 12.11 H new ATOM 0 HB1 ALA A 26 -13.425 5.173 -6.026 1.00 51.23 H new ATOM 0 HB2 ALA A 26 -12.997 4.488 -4.440 1.00 51.23 H new ATOM 0 HB3 ALA A 26 -14.606 4.184 -5.136 1.00 51.23 H new ATOM 390 N GLU A 27 -16.671 6.534 -4.893 1.00 73.04 N ATOM 391 CA GLU A 27 -17.793 7.097 -5.636 1.00 71.40 C ATOM 392 C GLU A 27 -17.871 8.608 -5.440 1.00 11.11 C ATOM 393 O GLU A 27 -18.228 9.347 -6.359 1.00 0.04 O ATOM 394 CB GLU A 27 -19.104 6.445 -5.193 1.00 72.31 C ATOM 395 CG GLU A 27 -20.318 6.936 -5.963 1.00 42.04 C ATOM 396 CD GLU A 27 -20.852 8.253 -5.433 1.00 71.33 C ATOM 397 OE1 GLU A 27 -21.345 9.063 -6.246 1.00 10.02 O ATOM 398 OE2 GLU A 27 -20.777 8.473 -4.206 1.00 20.54 O1- ATOM 0 H GLU A 27 -16.939 5.916 -4.128 1.00 73.04 H new ATOM 0 HA GLU A 27 -17.634 6.893 -6.695 1.00 71.40 H new ATOM 0 HB2 GLU A 27 -19.021 5.365 -5.312 1.00 72.31 H new ATOM 0 HB3 GLU A 27 -19.255 6.638 -4.131 1.00 72.31 H new ATOM 0 HG2 GLU A 27 -20.054 7.052 -7.014 1.00 42.04 H new ATOM 0 HG3 GLU A 27 -21.104 6.183 -5.913 1.00 42.04 H new ATOM 405 N LYS A 28 -17.536 9.061 -4.238 1.00 10.01 N ATOM 406 CA LYS A 28 -17.568 10.484 -3.920 1.00 10.25 C ATOM 407 C LYS A 28 -16.350 11.197 -4.497 1.00 55.23 C ATOM 408 O LYS A 28 -16.427 12.364 -4.885 1.00 23.34 O ATOM 409 CB LYS A 28 -17.622 10.688 -2.404 1.00 24.34 C ATOM 410 CG LYS A 28 -16.484 10.010 -1.659 1.00 52.51 C ATOM 411 CD LYS A 28 -16.513 10.342 -0.177 1.00 61.24 C ATOM 412 CE LYS A 28 -17.769 9.802 0.491 1.00 2.13 C ATOM 413 NZ LYS A 28 -17.661 9.824 1.976 1.00 74.13 N1+ ATOM 0 H LYS A 28 -17.239 8.463 -3.467 1.00 10.01 H new ATOM 0 HA LYS A 28 -18.464 10.912 -4.370 1.00 10.25 H new ATOM 0 HB2 LYS A 28 -17.601 11.756 -2.188 1.00 24.34 H new ATOM 0 HB3 LYS A 28 -18.571 10.305 -2.028 1.00 24.34 H new ATOM 0 HG2 LYS A 28 -16.553 8.930 -1.792 1.00 52.51 H new ATOM 0 HG3 LYS A 28 -15.531 10.324 -2.085 1.00 52.51 H new ATOM 0 HD2 LYS A 28 -15.632 9.922 0.308 1.00 61.24 H new ATOM 0 HD3 LYS A 28 -16.465 11.423 -0.044 1.00 61.24 H new ATOM 0 HE2 LYS A 28 -18.629 10.395 0.181 1.00 2.13 H new ATOM 0 HE3 LYS A 28 -17.948 8.781 0.155 1.00 2.13 H new ATOM 0 HZ1 LYS A 28 -18.536 9.448 2.393 1.00 74.13 H new ATOM 0 HZ2 LYS A 28 -16.856 9.237 2.274 1.00 74.13 H new ATOM 0 HZ3 LYS A 28 -17.515 10.802 2.299 1.00 74.13 H new ATOM 427 N VAL A 29 -15.226 10.490 -4.552 1.00 41.13 N ATOM 428 CA VAL A 29 -13.992 11.055 -5.085 1.00 14.40 C ATOM 429 C VAL A 29 -14.059 11.192 -6.602 1.00 73.51 C ATOM 430 O VAL A 29 -13.808 12.264 -7.151 1.00 24.14 O ATOM 431 CB VAL A 29 -12.772 10.192 -4.712 1.00 33.20 C ATOM 432 CG1 VAL A 29 -11.494 10.805 -5.263 1.00 72.20 C ATOM 433 CG2 VAL A 29 -12.684 10.021 -3.202 1.00 73.11 C ATOM 0 H VAL A 29 -15.144 9.524 -4.234 1.00 41.13 H new ATOM 0 HA VAL A 29 -13.879 12.043 -4.639 1.00 14.40 H new ATOM 0 HB VAL A 29 -12.895 9.206 -5.161 1.00 33.20 H new ATOM 0 HG11 VAL A 29 -10.643 10.181 -4.989 1.00 72.20 H new ATOM 0 HG12 VAL A 29 -11.561 10.871 -6.349 1.00 72.20 H new ATOM 0 HG13 VAL A 29 -11.360 11.803 -4.847 1.00 72.20 H new ATOM 0 HG21 VAL A 29 -11.817 9.409 -2.955 1.00 73.11 H new ATOM 0 HG22 VAL A 29 -12.584 10.999 -2.730 1.00 73.11 H new ATOM 0 HG23 VAL A 29 -13.588 9.533 -2.838 1.00 73.11 H new ATOM 443 N PHE A 30 -14.401 10.097 -7.273 1.00 31.13 N ATOM 444 CA PHE A 30 -14.502 10.093 -8.728 1.00 54.20 C ATOM 445 C PHE A 30 -15.501 11.143 -9.207 1.00 53.23 C ATOM 446 O PHE A 30 -15.402 11.646 -10.326 1.00 31.03 O ATOM 447 CB PHE A 30 -14.920 8.709 -9.229 1.00 40.11 C ATOM 448 CG PHE A 30 -13.761 7.790 -9.486 1.00 32.43 C ATOM 449 CD1 PHE A 30 -13.486 7.341 -10.768 1.00 21.02 C ATOM 450 CD2 PHE A 30 -12.946 7.372 -8.445 1.00 32.20 C ATOM 451 CE1 PHE A 30 -12.420 6.494 -11.007 1.00 24.24 C ATOM 452 CE2 PHE A 30 -11.879 6.527 -8.679 1.00 1.05 C ATOM 453 CZ PHE A 30 -11.616 6.087 -9.962 1.00 12.32 C ATOM 0 H PHE A 30 -14.613 9.202 -6.833 1.00 31.13 H new ATOM 0 HA PHE A 30 -13.521 10.337 -9.135 1.00 54.20 H new ATOM 0 HB2 PHE A 30 -15.582 8.250 -8.494 1.00 40.11 H new ATOM 0 HB3 PHE A 30 -15.494 8.822 -10.148 1.00 40.11 H new ATOM 0 HD1 PHE A 30 -14.112 7.656 -11.590 1.00 21.02 H new ATOM 0 HD2 PHE A 30 -13.148 7.711 -7.440 1.00 32.20 H new ATOM 0 HE1 PHE A 30 -12.217 6.151 -12.011 1.00 24.24 H new ATOM 0 HE2 PHE A 30 -11.251 6.210 -7.860 1.00 1.05 H new ATOM 0 HZ PHE A 30 -10.782 5.426 -10.147 1.00 12.32 H new ATOM 463 N LYS A 31 -16.465 11.468 -8.351 1.00 3.11 N ATOM 464 CA LYS A 31 -17.482 12.457 -8.684 1.00 43.23 C ATOM 465 C LYS A 31 -16.861 13.839 -8.856 1.00 44.53 C ATOM 466 O LYS A 31 -17.290 14.620 -9.707 1.00 34.13 O ATOM 467 CB LYS A 31 -18.556 12.501 -7.594 1.00 74.45 C ATOM 468 CG LYS A 31 -19.673 13.490 -7.879 1.00 54.22 C ATOM 469 CD LYS A 31 -19.379 14.853 -7.275 1.00 4.42 C ATOM 470 CE LYS A 31 -20.660 15.587 -6.910 1.00 24.34 C ATOM 471 NZ LYS A 31 -21.386 14.918 -5.795 1.00 73.33 N1+ ATOM 0 H LYS A 31 -16.562 11.060 -7.421 1.00 3.11 H new ATOM 0 HA LYS A 31 -17.942 12.165 -9.628 1.00 43.23 H new ATOM 0 HB2 LYS A 31 -18.985 11.506 -7.478 1.00 74.45 H new ATOM 0 HB3 LYS A 31 -18.087 12.759 -6.644 1.00 74.45 H new ATOM 0 HG2 LYS A 31 -19.806 13.590 -8.956 1.00 54.22 H new ATOM 0 HG3 LYS A 31 -20.611 13.107 -7.476 1.00 54.22 H new ATOM 0 HD2 LYS A 31 -18.761 14.733 -6.385 1.00 4.42 H new ATOM 0 HD3 LYS A 31 -18.805 15.450 -7.983 1.00 4.42 H new ATOM 0 HE2 LYS A 31 -20.422 16.612 -6.625 1.00 24.34 H new ATOM 0 HE3 LYS A 31 -21.309 15.642 -7.784 1.00 24.34 H new ATOM 0 HZ1 LYS A 31 -21.991 15.611 -5.310 1.00 73.33 H new ATOM 0 HZ2 LYS A 31 -21.975 14.150 -6.176 1.00 73.33 H new ATOM 0 HZ3 LYS A 31 -20.699 14.525 -5.120 1.00 73.33 H new ATOM 485 N GLN A 32 -15.851 14.134 -8.047 1.00 54.40 N ATOM 486 CA GLN A 32 -15.171 15.424 -8.112 1.00 54.13 C ATOM 487 C GLN A 32 -14.034 15.389 -9.128 1.00 51.02 C ATOM 488 O GLN A 32 -13.597 16.428 -9.621 1.00 60.30 O ATOM 489 CB GLN A 32 -14.628 15.807 -6.734 1.00 62.04 C ATOM 490 CG GLN A 32 -15.656 16.485 -5.843 1.00 65.45 C ATOM 491 CD GLN A 32 -16.106 17.827 -6.386 1.00 3.31 C ATOM 492 OE1 GLN A 32 -15.417 18.835 -6.231 1.00 21.30 O ATOM 493 NE2 GLN A 32 -17.269 17.846 -7.026 1.00 53.31 N ATOM 0 H GLN A 32 -15.484 13.499 -7.338 1.00 54.40 H new ATOM 0 HA GLN A 32 -15.896 16.173 -8.431 1.00 54.13 H new ATOM 0 HB2 GLN A 32 -14.262 14.910 -6.235 1.00 62.04 H new ATOM 0 HB3 GLN A 32 -13.774 16.472 -6.861 1.00 62.04 H new ATOM 0 HG2 GLN A 32 -16.522 15.833 -5.734 1.00 65.45 H new ATOM 0 HG3 GLN A 32 -15.233 16.623 -4.848 1.00 65.45 H new ATOM 0 HE21 GLN A 32 -17.807 16.986 -7.131 1.00 53.31 H new ATOM 0 HE22 GLN A 32 -17.624 18.721 -7.413 1.00 53.31 H new ATOM 502 N TYR A 33 -13.559 14.187 -9.435 1.00 2.51 N ATOM 503 CA TYR A 33 -12.470 14.017 -10.391 1.00 11.02 C ATOM 504 C TYR A 33 -12.766 14.758 -11.691 1.00 42.13 C ATOM 505 O TYR A 33 -12.011 15.640 -12.101 1.00 63.24 O ATOM 506 CB TYR A 33 -12.244 12.531 -10.679 1.00 15.35 C ATOM 507 CG TYR A 33 -11.072 11.941 -9.927 1.00 61.10 C ATOM 508 CD1 TYR A 33 -10.882 12.208 -8.577 1.00 41.15 C ATOM 509 CD2 TYR A 33 -10.154 11.117 -10.568 1.00 53.51 C ATOM 510 CE1 TYR A 33 -9.813 11.671 -7.886 1.00 23.03 C ATOM 511 CE2 TYR A 33 -9.083 10.576 -9.884 1.00 50.10 C ATOM 512 CZ TYR A 33 -8.916 10.855 -8.544 1.00 54.23 C ATOM 513 OH TYR A 33 -7.850 10.319 -7.860 1.00 42.34 O ATOM 0 H TYR A 33 -13.910 13.316 -9.036 1.00 2.51 H new ATOM 0 HA TYR A 33 -11.566 14.438 -9.952 1.00 11.02 H new ATOM 0 HB2 TYR A 33 -13.147 11.978 -10.420 1.00 15.35 H new ATOM 0 HB3 TYR A 33 -12.083 12.397 -11.749 1.00 15.35 H new ATOM 0 HD1 TYR A 33 -11.582 12.846 -8.059 1.00 41.15 H new ATOM 0 HD2 TYR A 33 -10.280 10.896 -11.618 1.00 53.51 H new ATOM 0 HE1 TYR A 33 -9.680 11.889 -6.837 1.00 23.03 H new ATOM 0 HE2 TYR A 33 -8.379 9.937 -10.397 1.00 50.10 H new ATOM 0 HH TYR A 33 -7.315 9.767 -8.468 1.00 42.34 H new ATOM 523 N PHE A 34 -13.871 14.396 -12.334 1.00 42.53 N ATOM 524 CA PHE A 34 -14.268 15.026 -13.587 1.00 12.11 C ATOM 525 C PHE A 34 -14.819 16.427 -13.341 1.00 72.21 C ATOM 526 O PHE A 34 -14.814 17.274 -14.234 1.00 45.01 O ATOM 527 CB PHE A 34 -15.316 14.172 -14.302 1.00 1.31 C ATOM 528 CG PHE A 34 -16.685 14.268 -13.694 1.00 2.03 C ATOM 529 CD1 PHE A 34 -17.086 13.380 -12.710 1.00 62.13 C ATOM 530 CD2 PHE A 34 -17.573 15.250 -14.107 1.00 32.51 C ATOM 531 CE1 PHE A 34 -18.345 13.466 -12.148 1.00 32.44 C ATOM 532 CE2 PHE A 34 -18.834 15.342 -13.547 1.00 32.40 C ATOM 533 CZ PHE A 34 -19.221 14.449 -12.568 1.00 11.44 C ATOM 0 H PHE A 34 -14.508 13.669 -12.008 1.00 42.53 H new ATOM 0 HA PHE A 34 -13.384 15.108 -14.219 1.00 12.11 H new ATOM 0 HB2 PHE A 34 -15.369 14.477 -15.347 1.00 1.31 H new ATOM 0 HB3 PHE A 34 -14.994 13.131 -14.290 1.00 1.31 H new ATOM 0 HD1 PHE A 34 -16.405 12.610 -12.378 1.00 62.13 H new ATOM 0 HD2 PHE A 34 -17.277 15.950 -14.874 1.00 32.51 H new ATOM 0 HE1 PHE A 34 -18.644 12.766 -11.382 1.00 32.44 H new ATOM 0 HE2 PHE A 34 -19.516 16.112 -13.875 1.00 32.40 H new ATOM 0 HZ PHE A 34 -20.206 14.518 -12.131 1.00 11.44 H new ATOM 543 N ASN A 35 -15.295 16.664 -12.123 1.00 73.45 N ATOM 544 CA ASN A 35 -15.852 17.962 -11.758 1.00 33.25 C ATOM 545 C ASN A 35 -14.872 19.085 -12.086 1.00 1.54 C ATOM 546 O ASN A 35 -15.277 20.195 -12.430 1.00 24.15 O ATOM 547 CB ASN A 35 -16.200 17.991 -10.269 1.00 33.43 C ATOM 548 CG ASN A 35 -17.002 19.220 -9.886 1.00 42.23 C ATOM 549 OD1 ASN A 35 -16.467 20.172 -9.320 1.00 2.52 O ATOM 550 ND2 ASN A 35 -18.293 19.202 -10.196 1.00 32.14 N ATOM 0 H ASN A 35 -15.306 15.974 -11.372 1.00 73.45 H new ATOM 0 HA ASN A 35 -16.761 18.116 -12.339 1.00 33.25 H new ATOM 0 HB2 ASN A 35 -16.768 17.096 -10.014 1.00 33.43 H new ATOM 0 HB3 ASN A 35 -15.281 17.963 -9.683 1.00 33.43 H new ATOM 0 HD21 ASN A 35 -18.884 20.000 -9.964 1.00 32.14 H new ATOM 0 HD22 ASN A 35 -18.693 18.390 -10.666 1.00 32.14 H new ATOM 557 N ASP A 36 -13.582 18.788 -11.975 1.00 44.34 N ATOM 558 CA ASP A 36 -12.543 19.771 -12.260 1.00 21.30 C ATOM 559 C ASP A 36 -12.708 20.344 -13.663 1.00 70.33 C ATOM 560 O ASP A 36 -12.493 21.534 -13.888 1.00 55.04 O ATOM 561 CB ASP A 36 -11.159 19.140 -12.113 1.00 43.24 C ATOM 562 CG ASP A 36 -10.076 20.170 -11.862 1.00 4.41 C ATOM 563 OD1 ASP A 36 -9.151 20.276 -12.695 1.00 2.20 O ATOM 564 OD2 ASP A 36 -10.153 20.872 -10.832 1.00 61.40 O1- ATOM 0 H ASP A 36 -13.231 17.874 -11.690 1.00 44.34 H new ATOM 0 HA ASP A 36 -12.640 20.584 -11.541 1.00 21.30 H new ATOM 0 HB2 ASP A 36 -11.174 18.426 -11.290 1.00 43.24 H new ATOM 0 HB3 ASP A 36 -10.921 18.580 -13.017 1.00 43.24 H new ATOM 569 N ASN A 37 -13.090 19.488 -14.606 1.00 62.30 N ATOM 570 CA ASN A 37 -13.283 19.909 -15.989 1.00 65.45 C ATOM 571 C ASN A 37 -14.541 20.760 -16.128 1.00 70.24 C ATOM 572 O ASN A 37 -14.708 21.483 -17.110 1.00 53.41 O ATOM 573 CB ASN A 37 -13.376 18.688 -16.906 1.00 52.22 C ATOM 574 CG ASN A 37 -12.232 17.715 -16.693 1.00 53.40 C ATOM 575 OD1 ASN A 37 -12.426 16.618 -16.168 1.00 51.53 O ATOM 576 ND2 ASN A 37 -11.033 18.114 -17.098 1.00 45.32 N ATOM 0 H ASN A 37 -13.272 18.499 -14.437 1.00 62.30 H new ATOM 0 HA ASN A 37 -12.424 20.512 -16.283 1.00 65.45 H new ATOM 0 HB2 ASN A 37 -14.322 18.176 -16.730 1.00 52.22 H new ATOM 0 HB3 ASN A 37 -13.380 19.017 -17.945 1.00 52.22 H new ATOM 0 HD21 ASN A 37 -10.225 17.503 -16.979 1.00 45.32 H new ATOM 0 HD22 ASN A 37 -10.919 19.032 -17.528 1.00 45.32 H new ATOM 583 N GLY A 38 -15.423 20.671 -15.138 1.00 54.05 N ATOM 584 CA GLY A 38 -16.655 21.438 -15.169 1.00 5.14 C ATOM 585 C GLY A 38 -17.503 21.125 -16.385 1.00 54.24 C ATOM 586 O GLY A 38 -18.376 21.907 -16.760 1.00 71.03 O ATOM 0 H GLY A 38 -15.307 20.081 -14.314 1.00 54.05 H new ATOM 0 HA2 GLY A 38 -17.230 21.232 -14.266 1.00 5.14 H new ATOM 0 HA3 GLY A 38 -16.417 22.502 -15.160 1.00 5.14 H new ATOM 590 N ILE A 39 -17.247 19.977 -17.003 1.00 60.34 N ATOM 591 CA ILE A 39 -17.993 19.562 -18.184 1.00 44.40 C ATOM 592 C ILE A 39 -19.460 19.316 -17.849 1.00 2.10 C ATOM 593 O ILE A 39 -19.791 18.877 -16.748 1.00 10.14 O ATOM 594 CB ILE A 39 -17.400 18.284 -18.806 1.00 24.24 C ATOM 595 CG1 ILE A 39 -18.023 18.021 -20.178 1.00 3.03 C ATOM 596 CG2 ILE A 39 -17.618 17.095 -17.882 1.00 53.24 C ATOM 597 CD1 ILE A 39 -17.481 16.785 -20.861 1.00 35.53 C ATOM 0 H ILE A 39 -16.528 19.318 -16.705 1.00 60.34 H new ATOM 0 HA ILE A 39 -17.918 20.376 -18.905 1.00 44.40 H new ATOM 0 HB ILE A 39 -16.327 18.426 -18.937 1.00 24.24 H new ATOM 0 HG12 ILE A 39 -19.102 17.920 -20.064 1.00 3.03 H new ATOM 0 HG13 ILE A 39 -17.850 18.886 -20.819 1.00 3.03 H new ATOM 0 HG21 ILE A 39 -17.193 16.199 -18.335 1.00 53.24 H new ATOM 0 HG22 ILE A 39 -17.131 17.283 -16.925 1.00 53.24 H new ATOM 0 HG23 ILE A 39 -18.686 16.949 -17.722 1.00 53.24 H new ATOM 0 HD11 ILE A 39 -17.968 16.661 -21.828 1.00 35.53 H new ATOM 0 HD12 ILE A 39 -16.406 16.892 -21.007 1.00 35.53 H new ATOM 0 HD13 ILE A 39 -17.678 15.911 -20.241 1.00 35.53 H new ATOM 609 N ASP A 40 -20.336 19.602 -18.806 1.00 20.35 N ATOM 610 CA ASP A 40 -21.769 19.410 -18.614 1.00 53.35 C ATOM 611 C ASP A 40 -22.241 18.128 -19.293 1.00 4.11 C ATOM 612 O ASP A 40 -22.027 17.932 -20.489 1.00 0.33 O ATOM 613 CB ASP A 40 -22.544 20.608 -19.163 1.00 31.23 C ATOM 614 CG ASP A 40 -22.110 20.984 -20.566 1.00 31.21 C ATOM 615 OD1 ASP A 40 -21.008 21.553 -20.714 1.00 21.22 O ATOM 616 OD2 ASP A 40 -22.873 20.711 -21.516 1.00 71.32 O1- ATOM 0 H ASP A 40 -20.079 19.968 -19.723 1.00 20.35 H new ATOM 0 HA ASP A 40 -21.959 19.324 -17.544 1.00 53.35 H new ATOM 0 HB2 ASP A 40 -23.609 20.378 -19.165 1.00 31.23 H new ATOM 0 HB3 ASP A 40 -22.403 21.462 -18.501 1.00 31.23 H new ATOM 621 N GLY A 41 -22.883 17.257 -18.521 1.00 55.40 N ATOM 622 CA GLY A 41 -23.374 16.004 -19.065 1.00 14.51 C ATOM 623 C GLY A 41 -24.022 15.128 -18.011 1.00 22.14 C ATOM 624 O GLY A 41 -24.019 15.466 -16.828 1.00 52.24 O ATOM 0 H GLY A 41 -23.072 17.396 -17.528 1.00 55.40 H new ATOM 0 HA2 GLY A 41 -24.097 16.212 -19.854 1.00 14.51 H new ATOM 0 HA3 GLY A 41 -22.547 15.462 -19.525 1.00 14.51 H new ATOM 628 N GLU A 42 -24.580 14.001 -18.441 1.00 22.23 N ATOM 629 CA GLU A 42 -25.237 13.076 -17.525 1.00 24.32 C ATOM 630 C GLU A 42 -24.209 12.266 -16.740 1.00 40.41 C ATOM 631 O GLU A 42 -23.779 11.199 -17.178 1.00 44.00 O ATOM 632 CB GLU A 42 -26.165 12.134 -18.295 1.00 74.13 C ATOM 633 CG GLU A 42 -26.957 11.194 -17.400 1.00 15.41 C ATOM 634 CD GLU A 42 -28.148 11.871 -16.750 1.00 64.42 C ATOM 635 OE1 GLU A 42 -27.938 12.658 -15.804 1.00 3.52 O ATOM 636 OE2 GLU A 42 -29.288 11.615 -17.188 1.00 15.41 O1- ATOM 0 H GLU A 42 -24.590 13.706 -19.417 1.00 22.23 H new ATOM 0 HA GLU A 42 -25.828 13.661 -16.820 1.00 24.32 H new ATOM 0 HB2 GLU A 42 -26.860 12.728 -18.889 1.00 74.13 H new ATOM 0 HB3 GLU A 42 -25.572 11.544 -18.993 1.00 74.13 H new ATOM 0 HG2 GLU A 42 -27.304 10.344 -17.988 1.00 15.41 H new ATOM 0 HG3 GLU A 42 -26.301 10.798 -16.625 1.00 15.41 H new ATOM 643 N TRP A 43 -23.819 12.781 -15.580 1.00 74.03 N ATOM 644 CA TRP A 43 -22.842 12.107 -14.734 1.00 72.23 C ATOM 645 C TRP A 43 -23.529 11.151 -13.765 1.00 53.32 C ATOM 646 O TRP A 43 -24.437 11.541 -13.030 1.00 73.03 O ATOM 647 CB TRP A 43 -22.013 13.132 -13.958 1.00 52.43 C ATOM 648 CG TRP A 43 -22.843 14.041 -13.103 1.00 72.22 C ATOM 649 CD1 TRP A 43 -23.395 15.234 -13.469 1.00 3.11 C ATOM 650 CD2 TRP A 43 -23.212 13.829 -11.736 1.00 61.32 C ATOM 651 NE1 TRP A 43 -24.086 15.777 -12.412 1.00 72.22 N ATOM 652 CE2 TRP A 43 -23.990 14.934 -11.338 1.00 75.21 C ATOM 653 CE3 TRP A 43 -22.964 12.812 -10.809 1.00 15.44 C ATOM 654 CZ2 TRP A 43 -24.517 15.048 -10.054 1.00 14.53 C ATOM 655 CZ3 TRP A 43 -23.488 12.927 -9.536 1.00 63.13 C ATOM 656 CH2 TRP A 43 -24.259 14.038 -9.168 1.00 31.13 C ATOM 0 H TRP A 43 -24.165 13.664 -15.204 1.00 74.03 H new ATOM 0 HA TRP A 43 -22.179 11.528 -15.378 1.00 72.23 H new ATOM 0 HB2 TRP A 43 -21.296 12.606 -13.328 1.00 52.43 H new ATOM 0 HB3 TRP A 43 -21.438 13.732 -14.663 1.00 52.43 H new ATOM 0 HD1 TRP A 43 -23.303 15.685 -14.446 1.00 3.11 H new ATOM 0 HE1 TRP A 43 -24.589 16.664 -12.426 1.00 72.22 H new ATOM 0 HE3 TRP A 43 -22.373 11.951 -11.084 1.00 15.44 H new ATOM 0 HZ2 TRP A 43 -25.109 15.905 -9.767 1.00 14.53 H new ATOM 0 HZ3 TRP A 43 -23.300 12.148 -8.812 1.00 63.13 H new ATOM 0 HH2 TRP A 43 -24.657 14.098 -8.166 1.00 31.13 H new ATOM 667 N THR A 44 -23.089 9.896 -13.765 1.00 63.42 N ATOM 668 CA THR A 44 -23.661 8.885 -12.885 1.00 74.13 C ATOM 669 C THR A 44 -22.723 7.694 -12.732 1.00 30.20 C ATOM 670 O THR A 44 -21.751 7.558 -13.476 1.00 74.04 O ATOM 671 CB THR A 44 -25.022 8.389 -13.412 1.00 73.40 C ATOM 672 OG1 THR A 44 -25.049 8.462 -14.842 1.00 32.24 O ATOM 673 CG2 THR A 44 -26.160 9.215 -12.835 1.00 35.45 C ATOM 0 H THR A 44 -22.338 9.556 -14.365 1.00 63.42 H new ATOM 0 HA THR A 44 -23.805 9.356 -11.913 1.00 74.13 H new ATOM 0 HB THR A 44 -25.152 7.353 -13.099 1.00 73.40 H new ATOM 0 HG1 THR A 44 -25.916 8.144 -15.169 1.00 32.24 H new ATOM 0 HG21 THR A 44 -27.110 8.846 -13.222 1.00 35.45 H new ATOM 0 HG22 THR A 44 -26.154 9.133 -11.748 1.00 35.45 H new ATOM 0 HG23 THR A 44 -26.033 10.259 -13.121 1.00 35.45 H new ATOM 681 N TYR A 45 -23.019 6.835 -11.764 1.00 54.15 N ATOM 682 CA TYR A 45 -22.200 5.655 -11.513 1.00 42.10 C ATOM 683 C TYR A 45 -22.941 4.382 -11.909 1.00 71.14 C ATOM 684 O TYR A 45 -23.993 4.065 -11.354 1.00 24.54 O ATOM 685 CB TYR A 45 -21.802 5.589 -10.037 1.00 34.31 C ATOM 686 CG TYR A 45 -22.950 5.858 -9.089 1.00 43.04 C ATOM 687 CD1 TYR A 45 -23.705 4.814 -8.568 1.00 14.35 C ATOM 688 CD2 TYR A 45 -23.278 7.154 -8.715 1.00 20.21 C ATOM 689 CE1 TYR A 45 -24.754 5.055 -7.702 1.00 10.11 C ATOM 690 CE2 TYR A 45 -24.325 7.404 -7.848 1.00 25.54 C ATOM 691 CZ TYR A 45 -25.060 6.351 -7.345 1.00 41.33 C ATOM 692 OH TYR A 45 -26.104 6.596 -6.483 1.00 2.25 O ATOM 0 H TYR A 45 -23.820 6.933 -11.140 1.00 54.15 H new ATOM 0 HA TYR A 45 -21.300 5.733 -12.122 1.00 42.10 H new ATOM 0 HB2 TYR A 45 -21.389 4.603 -9.824 1.00 34.31 H new ATOM 0 HB3 TYR A 45 -21.010 6.314 -9.850 1.00 34.31 H new ATOM 0 HD1 TYR A 45 -23.468 3.797 -8.845 1.00 14.35 H new ATOM 0 HD2 TYR A 45 -22.705 7.981 -9.108 1.00 20.21 H new ATOM 0 HE1 TYR A 45 -25.331 4.232 -7.307 1.00 10.11 H new ATOM 0 HE2 TYR A 45 -24.566 8.418 -7.566 1.00 25.54 H new ATOM 0 HH TYR A 45 -26.185 7.561 -6.334 1.00 2.25 H new ATOM 702 N ASP A 46 -22.384 3.656 -12.872 1.00 32.11 N ATOM 703 CA ASP A 46 -22.990 2.416 -13.343 1.00 22.14 C ATOM 704 C ASP A 46 -22.839 1.309 -12.304 1.00 62.51 C ATOM 705 O ASP A 46 -21.731 0.841 -12.038 1.00 34.35 O ATOM 706 CB ASP A 46 -22.355 1.982 -14.665 1.00 13.44 C ATOM 707 CG ASP A 46 -23.296 1.150 -15.513 1.00 75.02 C ATOM 708 OD1 ASP A 46 -23.292 1.327 -16.750 1.00 21.21 O ATOM 709 OD2 ASP A 46 -24.035 0.322 -14.941 1.00 71.21 O1- ATOM 0 H ASP A 46 -21.514 3.905 -13.342 1.00 32.11 H new ATOM 0 HA ASP A 46 -24.053 2.598 -13.503 1.00 22.14 H new ATOM 0 HB2 ASP A 46 -22.050 2.866 -15.226 1.00 13.44 H new ATOM 0 HB3 ASP A 46 -21.452 1.408 -14.460 1.00 13.44 H new ATOM 714 N ASP A 47 -23.958 0.894 -11.720 1.00 64.12 N ATOM 715 CA ASP A 47 -23.950 -0.158 -10.710 1.00 34.13 C ATOM 716 C ASP A 47 -23.521 -1.490 -11.318 1.00 51.31 C ATOM 717 O ASP A 47 -23.053 -2.383 -10.612 1.00 32.42 O ATOM 718 CB ASP A 47 -25.334 -0.295 -10.075 1.00 13.34 C ATOM 719 CG ASP A 47 -26.436 -0.414 -11.109 1.00 25.23 C ATOM 720 OD1 ASP A 47 -26.818 0.622 -11.693 1.00 22.50 O ATOM 721 OD2 ASP A 47 -26.917 -1.544 -11.335 1.00 33.41 O1- ATOM 0 H ASP A 47 -24.883 1.270 -11.929 1.00 64.12 H new ATOM 0 HA ASP A 47 -23.231 0.118 -9.938 1.00 34.13 H new ATOM 0 HB2 ASP A 47 -25.349 -1.173 -9.430 1.00 13.34 H new ATOM 0 HB3 ASP A 47 -25.527 0.570 -9.441 1.00 13.34 H new ATOM 726 N ALA A 48 -23.686 -1.616 -12.630 1.00 3.34 N ATOM 727 CA ALA A 48 -23.314 -2.839 -13.333 1.00 34.15 C ATOM 728 C ALA A 48 -21.884 -3.250 -13.002 1.00 2.20 C ATOM 729 O ALA A 48 -21.657 -4.230 -12.290 1.00 13.04 O ATOM 730 CB ALA A 48 -23.478 -2.655 -14.835 1.00 54.35 C ATOM 0 H ALA A 48 -24.075 -0.887 -13.228 1.00 3.34 H new ATOM 0 HA ALA A 48 -23.979 -3.636 -13.000 1.00 34.15 H new ATOM 0 HB1 ALA A 48 -23.197 -3.575 -15.347 1.00 54.35 H new ATOM 0 HB2 ALA A 48 -24.517 -2.417 -15.061 1.00 54.35 H new ATOM 0 HB3 ALA A 48 -22.837 -1.841 -15.174 1.00 54.35 H new ATOM 736 N THR A 49 -20.920 -2.496 -13.521 1.00 23.03 N ATOM 737 CA THR A 49 -19.512 -2.784 -13.282 1.00 44.42 C ATOM 738 C THR A 49 -18.850 -1.665 -12.486 1.00 24.42 C ATOM 739 O THR A 49 -17.637 -1.468 -12.562 1.00 72.25 O ATOM 740 CB THR A 49 -18.746 -2.980 -14.604 1.00 65.43 C ATOM 741 OG1 THR A 49 -18.697 -1.748 -15.330 1.00 3.21 O ATOM 742 CG2 THR A 49 -19.408 -4.052 -15.458 1.00 35.54 C ATOM 0 H THR A 49 -21.089 -1.681 -14.110 1.00 23.03 H new ATOM 0 HA THR A 49 -19.472 -3.709 -12.707 1.00 44.42 H new ATOM 0 HB THR A 49 -17.732 -3.301 -14.367 1.00 65.43 H new ATOM 0 HG1 THR A 49 -18.207 -1.881 -16.168 1.00 3.21 H new ATOM 0 HG21 THR A 49 -18.850 -4.173 -16.387 1.00 35.54 H new ATOM 0 HG22 THR A 49 -19.417 -4.996 -14.914 1.00 35.54 H new ATOM 0 HG23 THR A 49 -20.432 -3.755 -15.686 1.00 35.54 H new ATOM 750 N LYS A 50 -19.654 -0.933 -11.723 1.00 22.21 N ATOM 751 CA LYS A 50 -19.147 0.167 -10.911 1.00 54.01 C ATOM 752 C LYS A 50 -18.309 1.125 -11.753 1.00 13.24 C ATOM 753 O LYS A 50 -17.344 1.715 -11.267 1.00 60.42 O ATOM 754 CB LYS A 50 -18.309 -0.373 -9.750 1.00 74.11 C ATOM 755 CG LYS A 50 -18.376 0.485 -8.499 1.00 70.41 C ATOM 756 CD LYS A 50 -19.726 0.360 -7.810 1.00 60.23 C ATOM 757 CE LYS A 50 -19.817 -0.917 -6.991 1.00 12.31 C ATOM 758 NZ LYS A 50 -19.191 -0.762 -5.649 1.00 22.44 N1+ ATOM 0 H LYS A 50 -20.660 -1.082 -11.650 1.00 22.21 H new ATOM 0 HA LYS A 50 -20.001 0.714 -10.512 1.00 54.01 H new ATOM 0 HB2 LYS A 50 -18.647 -1.381 -9.507 1.00 74.11 H new ATOM 0 HB3 LYS A 50 -17.270 -0.453 -10.070 1.00 74.11 H new ATOM 0 HG2 LYS A 50 -17.586 0.188 -7.810 1.00 70.41 H new ATOM 0 HG3 LYS A 50 -18.195 1.527 -8.761 1.00 70.41 H new ATOM 0 HD2 LYS A 50 -19.886 1.221 -7.162 1.00 60.23 H new ATOM 0 HD3 LYS A 50 -20.520 0.372 -8.557 1.00 60.23 H new ATOM 0 HE2 LYS A 50 -20.863 -1.199 -6.873 1.00 12.31 H new ATOM 0 HE3 LYS A 50 -19.327 -1.729 -7.529 1.00 12.31 H new ATOM 0 HZ1 LYS A 50 -19.044 -1.700 -5.224 1.00 22.44 H new ATOM 0 HZ2 LYS A 50 -18.275 -0.279 -5.747 1.00 22.44 H new ATOM 0 HZ3 LYS A 50 -19.816 -0.199 -5.037 1.00 22.44 H new ATOM 772 N THR A 51 -18.686 1.277 -13.018 1.00 5.13 N ATOM 773 CA THR A 51 -17.971 2.163 -13.928 1.00 62.03 C ATOM 774 C THR A 51 -18.676 3.510 -14.051 1.00 61.41 C ATOM 775 O THR A 51 -19.901 3.574 -14.144 1.00 75.14 O ATOM 776 CB THR A 51 -17.835 1.539 -15.330 1.00 12.24 C ATOM 777 OG1 THR A 51 -17.107 0.308 -15.249 1.00 41.30 O ATOM 778 CG2 THR A 51 -17.126 2.491 -16.280 1.00 45.45 C ATOM 0 H THR A 51 -19.483 0.798 -13.436 1.00 5.13 H new ATOM 0 HA THR A 51 -16.977 2.312 -13.507 1.00 62.03 H new ATOM 0 HB THR A 51 -18.836 1.345 -15.716 1.00 12.24 H new ATOM 0 HG1 THR A 51 -17.716 -0.416 -14.993 1.00 41.30 H new ATOM 0 HG21 THR A 51 -17.042 2.028 -17.263 1.00 45.45 H new ATOM 0 HG22 THR A 51 -17.697 3.416 -16.362 1.00 45.45 H new ATOM 0 HG23 THR A 51 -16.130 2.713 -15.897 1.00 45.45 H new ATOM 786 N PHE A 52 -17.892 4.583 -14.052 1.00 75.33 N ATOM 787 CA PHE A 52 -18.441 5.929 -14.163 1.00 62.31 C ATOM 788 C PHE A 52 -18.475 6.385 -15.619 1.00 33.05 C ATOM 789 O PHE A 52 -17.475 6.296 -16.333 1.00 14.21 O ATOM 790 CB PHE A 52 -17.615 6.911 -13.329 1.00 44.53 C ATOM 791 CG PHE A 52 -18.350 8.177 -12.990 1.00 0.11 C ATOM 792 CD1 PHE A 52 -19.330 8.184 -12.010 1.00 32.13 C ATOM 793 CD2 PHE A 52 -18.062 9.359 -13.654 1.00 52.53 C ATOM 794 CE1 PHE A 52 -20.006 9.347 -11.696 1.00 70.23 C ATOM 795 CE2 PHE A 52 -18.735 10.525 -13.343 1.00 42.45 C ATOM 796 CZ PHE A 52 -19.710 10.519 -12.365 1.00 22.23 C ATOM 0 H PHE A 52 -16.875 4.547 -13.977 1.00 75.33 H new ATOM 0 HA PHE A 52 -19.462 5.909 -13.783 1.00 62.31 H new ATOM 0 HB2 PHE A 52 -17.307 6.421 -12.405 1.00 44.53 H new ATOM 0 HB3 PHE A 52 -16.706 7.163 -13.875 1.00 44.53 H new ATOM 0 HD1 PHE A 52 -19.568 7.270 -11.486 1.00 32.13 H new ATOM 0 HD2 PHE A 52 -17.303 9.369 -14.423 1.00 52.53 H new ATOM 0 HE1 PHE A 52 -20.765 9.340 -10.928 1.00 70.23 H new ATOM 0 HE2 PHE A 52 -18.499 11.441 -13.865 1.00 42.45 H new ATOM 0 HZ PHE A 52 -20.240 11.429 -12.124 1.00 22.23 H new ATOM 806 N THR A 53 -19.633 6.873 -16.054 1.00 44.51 N ATOM 807 CA THR A 53 -19.798 7.340 -17.424 1.00 4.44 C ATOM 808 C THR A 53 -20.509 8.688 -17.463 1.00 31.34 C ATOM 809 O THR A 53 -21.347 8.983 -16.611 1.00 4.23 O ATOM 810 CB THR A 53 -20.593 6.329 -18.272 1.00 54.11 C ATOM 811 OG1 THR A 53 -20.228 4.993 -17.908 1.00 65.42 O ATOM 812 CG2 THR A 53 -20.334 6.545 -19.755 1.00 60.43 C ATOM 0 H THR A 53 -20.470 6.955 -15.477 1.00 44.51 H new ATOM 0 HA THR A 53 -18.798 7.447 -17.843 1.00 4.44 H new ATOM 0 HB THR A 53 -21.655 6.481 -18.080 1.00 54.11 H new ATOM 0 HG1 THR A 53 -20.738 4.355 -18.450 1.00 65.42 H new ATOM 0 HG21 THR A 53 -20.906 5.820 -20.334 1.00 60.43 H new ATOM 0 HG22 THR A 53 -20.639 7.554 -20.034 1.00 60.43 H new ATOM 0 HG23 THR A 53 -19.271 6.417 -19.961 1.00 60.43 H new ATOM 820 N ILE A 54 -20.171 9.503 -18.458 1.00 75.01 N ATOM 821 CA ILE A 54 -20.779 10.818 -18.608 1.00 65.32 C ATOM 822 C ILE A 54 -21.330 11.012 -20.016 1.00 75.20 C ATOM 823 O ILE A 54 -20.574 11.195 -20.972 1.00 23.01 O ATOM 824 CB ILE A 54 -19.772 11.943 -18.303 1.00 70.24 C ATOM 825 CG1 ILE A 54 -19.216 11.788 -16.887 1.00 13.34 C ATOM 826 CG2 ILE A 54 -20.430 13.304 -18.474 1.00 72.34 C ATOM 827 CD1 ILE A 54 -18.087 12.746 -16.573 1.00 12.11 C ATOM 0 H ILE A 54 -19.479 9.274 -19.172 1.00 75.01 H new ATOM 0 HA ILE A 54 -21.597 10.870 -17.890 1.00 65.32 H new ATOM 0 HB ILE A 54 -18.944 11.871 -19.008 1.00 70.24 H new ATOM 0 HG12 ILE A 54 -20.022 11.942 -16.170 1.00 13.34 H new ATOM 0 HG13 ILE A 54 -18.862 10.766 -16.754 1.00 13.34 H new ATOM 0 HG21 ILE A 54 -19.706 14.088 -18.255 1.00 72.34 H new ATOM 0 HG22 ILE A 54 -20.782 13.412 -19.500 1.00 72.34 H new ATOM 0 HG23 ILE A 54 -21.274 13.388 -17.790 1.00 72.34 H new ATOM 0 HD11 ILE A 54 -17.742 12.580 -15.553 1.00 12.11 H new ATOM 0 HD12 ILE A 54 -17.263 12.578 -17.267 1.00 12.11 H new ATOM 0 HD13 ILE A 54 -18.442 13.772 -16.673 1.00 12.11 H new ATOM 839 N THR A 55 -22.654 10.973 -20.140 1.00 63.33 N ATOM 840 CA THR A 55 -23.306 11.144 -21.432 1.00 22.45 C ATOM 841 C THR A 55 -23.974 12.511 -21.533 1.00 22.32 C ATOM 842 O THR A 55 -24.976 12.772 -20.869 1.00 1.22 O ATOM 843 CB THR A 55 -24.362 10.050 -21.678 1.00 44.25 C ATOM 844 OG1 THR A 55 -23.902 8.800 -21.153 1.00 21.34 O ATOM 845 CG2 THR A 55 -24.655 9.905 -23.163 1.00 31.54 C ATOM 0 H THR A 55 -23.295 10.824 -19.361 1.00 63.33 H new ATOM 0 HA THR A 55 -22.528 11.065 -22.192 1.00 22.45 H new ATOM 0 HB THR A 55 -25.281 10.341 -21.170 1.00 44.25 H new ATOM 0 HG1 THR A 55 -24.579 8.110 -21.311 1.00 21.34 H new ATOM 0 HG21 THR A 55 -25.403 9.127 -23.312 1.00 31.54 H new ATOM 0 HG22 THR A 55 -25.032 10.850 -23.554 1.00 31.54 H new ATOM 0 HG23 THR A 55 -23.740 9.634 -23.690 1.00 31.54 H new ATOM 853 N GLU A 56 -23.412 13.379 -22.368 1.00 43.31 N ATOM 854 CA GLU A 56 -23.954 14.719 -22.555 1.00 5.13 C ATOM 855 C GLU A 56 -24.795 14.793 -23.826 1.00 2.24 C ATOM 856 O GLU A 56 -26.024 14.819 -23.768 1.00 43.14 O ATOM 857 CB GLU A 56 -22.823 15.747 -22.619 1.00 72.24 C ATOM 858 CG GLU A 56 -23.285 17.136 -23.028 1.00 20.14 C ATOM 859 CD GLU A 56 -24.578 17.544 -22.352 1.00 52.32 C ATOM 860 OE1 GLU A 56 -24.514 18.096 -21.233 1.00 72.23 O ATOM 861 OE2 GLU A 56 -25.655 17.311 -22.940 1.00 35.02 O1- ATOM 0 H GLU A 56 -22.582 13.178 -22.925 1.00 43.31 H new ATOM 0 HA GLU A 56 -24.594 14.946 -21.702 1.00 5.13 H new ATOM 0 HB2 GLU A 56 -22.342 15.806 -21.643 1.00 72.24 H new ATOM 0 HB3 GLU A 56 -22.069 15.401 -23.326 1.00 72.24 H new ATOM 0 HG2 GLU A 56 -22.508 17.860 -22.783 1.00 20.14 H new ATOM 0 HG3 GLU A 56 -23.420 17.166 -24.109 1.00 20.14 H new TER 868 GLU A 56