USER MOD reduce.3.24.130724 H: found=0, std=0, add=427, rem=0, adj=20 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 49 THR OG1 : rot 180:sc= 0.0786 USER MOD Set 1.2: A 51 THR OG1 : rot 74:sc= 0.0825 USER MOD Set 2.1: A 32 GLN :FLIP amide:sc= 0 F(o=-0.65,f=0) USER MOD Set 2.2: A 35 ASN :FLIP amide:sc= 0 X(o=-0.26,f=0) USER MOD Set 3.1: A 4 LYS NZ :NH3+ -136:sc= 0.151 (180deg=0) USER MOD Set 3.2: A 17 THR OG1 : rot -33:sc= 0.259 USER MOD Single : A 1 MET CE :methyl -149:sc= 0 (180deg=-0.117) USER MOD Single : A 1 MET N :NH3+ 148:sc= 0.845 (180deg=0.26) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc=-0.000133 K(o=-0.00013,f=-1.1) 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+ 153:sc= -0.331 (180deg=-1.35) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= -0.0543 USER MOD Single : A 25 THR OG1 : rot -160:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc=-0.00594 X(o=-0.0059,f=-0.22) 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 50 LYS NZ :NH3+ 176:sc= 0.00514 (180deg=0.005) USER MOD Single : A 53 THR OG1 : rot 104:sc= 0.169 USER MOD Single : A 55 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -12.402 -2.395 -4.489 1.00 15.35 N ATOM 2 CA MET A 1 -13.347 -1.907 -5.488 1.00 64.15 C ATOM 3 C MET A 1 -12.785 -0.693 -6.220 1.00 23.20 C ATOM 4 O MET A 1 -12.642 0.384 -5.640 1.00 10.33 O ATOM 5 CB MET A 1 -14.679 -1.547 -4.827 1.00 30.42 C ATOM 6 CG MET A 1 -15.474 -2.757 -4.362 1.00 51.25 C ATOM 7 SD MET A 1 -14.972 -3.333 -2.729 1.00 5.34 S ATOM 8 CE MET A 1 -16.104 -2.417 -1.686 1.00 31.54 C ATOM 0 H1 MET A 1 -12.924 -2.800 -3.686 1.00 15.35 H new ATOM 0 H2 MET A 1 -11.796 -3.126 -4.913 1.00 15.35 H new ATOM 0 H3 MET A 1 -11.811 -1.607 -4.155 1.00 15.35 H new ATOM 0 HA MET A 1 -13.513 -2.702 -6.215 1.00 64.15 H new ATOM 0 HB2 MET A 1 -14.487 -0.898 -3.972 1.00 30.42 H new ATOM 0 HB3 MET A 1 -15.282 -0.975 -5.532 1.00 30.42 H new ATOM 0 HG2 MET A 1 -16.534 -2.505 -4.344 1.00 51.25 H new ATOM 0 HG3 MET A 1 -15.351 -3.566 -5.082 1.00 51.25 H new ATOM 0 HE1 MET A 1 -15.628 -2.208 -0.728 1.00 31.54 H new ATOM 0 HE2 MET A 1 -16.368 -1.478 -2.173 1.00 31.54 H new ATOM 0 HE3 MET A 1 -17.006 -3.007 -1.522 1.00 31.54 H new ATOM 18 N THR A 2 -12.469 -0.872 -7.499 1.00 31.03 N ATOM 19 CA THR A 2 -11.921 0.207 -8.310 1.00 51.24 C ATOM 20 C THR A 2 -12.999 0.839 -9.183 1.00 42.33 C ATOM 21 O THR A 2 -13.906 0.156 -9.659 1.00 23.34 O ATOM 22 CB THR A 2 -10.774 -0.291 -9.209 1.00 44.04 C ATOM 23 OG1 THR A 2 -11.294 -1.131 -10.246 1.00 33.43 O ATOM 24 CG2 THR A 2 -9.743 -1.060 -8.396 1.00 65.01 C ATOM 0 H THR A 2 -12.584 -1.756 -7.995 1.00 31.03 H new ATOM 0 HA THR A 2 -11.531 0.955 -7.619 1.00 51.24 H new ATOM 0 HB THR A 2 -10.288 0.577 -9.654 1.00 44.04 H new ATOM 0 HG1 THR A 2 -10.559 -1.442 -10.814 1.00 33.43 H new ATOM 0 HG21 THR A 2 -8.943 -1.402 -9.053 1.00 65.01 H new ATOM 0 HG22 THR A 2 -9.328 -0.409 -7.626 1.00 65.01 H new ATOM 0 HG23 THR A 2 -10.219 -1.921 -7.926 1.00 65.01 H new ATOM 32 N PHE A 3 -12.893 2.147 -9.392 1.00 14.21 N ATOM 33 CA PHE A 3 -13.860 2.872 -10.209 1.00 11.03 C ATOM 34 C PHE A 3 -13.228 3.330 -11.520 1.00 1.44 C ATOM 35 O PHE A 3 -12.062 3.722 -11.557 1.00 51.21 O ATOM 36 CB PHE A 3 -14.404 4.079 -9.442 1.00 63.43 C ATOM 37 CG PHE A 3 -15.652 3.781 -8.661 1.00 1.05 C ATOM 38 CD1 PHE A 3 -15.640 2.843 -7.642 1.00 40.25 C ATOM 39 CD2 PHE A 3 -16.837 4.439 -8.947 1.00 64.04 C ATOM 40 CE1 PHE A 3 -16.786 2.566 -6.922 1.00 60.15 C ATOM 41 CE2 PHE A 3 -17.987 4.167 -8.230 1.00 41.21 C ATOM 42 CZ PHE A 3 -17.961 3.229 -7.217 1.00 21.42 C ATOM 0 H PHE A 3 -12.147 2.727 -9.007 1.00 14.21 H new ATOM 0 HA PHE A 3 -14.684 2.196 -10.440 1.00 11.03 H new ATOM 0 HB2 PHE A 3 -13.636 4.442 -8.759 1.00 63.43 H new ATOM 0 HB3 PHE A 3 -14.610 4.884 -10.147 1.00 63.43 H new ATOM 0 HD1 PHE A 3 -14.724 2.322 -7.407 1.00 40.25 H new ATOM 0 HD2 PHE A 3 -16.863 5.173 -9.739 1.00 64.04 H new ATOM 0 HE1 PHE A 3 -16.763 1.832 -6.130 1.00 60.15 H new ATOM 0 HE2 PHE A 3 -18.905 4.687 -8.462 1.00 41.21 H new ATOM 0 HZ PHE A 3 -18.859 3.014 -6.656 1.00 21.42 H new ATOM 52 N LYS A 4 -14.008 3.276 -12.595 1.00 3.25 N ATOM 53 CA LYS A 4 -13.527 3.685 -13.910 1.00 54.54 C ATOM 54 C LYS A 4 -14.218 4.966 -14.367 1.00 41.11 C ATOM 55 O LYS A 4 -15.404 4.959 -14.702 1.00 61.11 O ATOM 56 CB LYS A 4 -13.766 2.572 -14.932 1.00 3.33 C ATOM 57 CG LYS A 4 -13.273 2.912 -16.327 1.00 44.53 C ATOM 58 CD LYS A 4 -13.376 1.718 -17.262 1.00 33.45 C ATOM 59 CE LYS A 4 -12.237 0.735 -17.038 1.00 60.12 C ATOM 60 NZ LYS A 4 -11.012 1.124 -17.791 1.00 34.34 N1+ ATOM 0 H LYS A 4 -14.975 2.953 -12.581 1.00 3.25 H new ATOM 0 HA LYS A 4 -12.457 3.877 -13.835 1.00 54.54 H new ATOM 0 HB2 LYS A 4 -13.268 1.664 -14.591 1.00 3.33 H new ATOM 0 HB3 LYS A 4 -14.833 2.353 -14.976 1.00 3.33 H new ATOM 0 HG2 LYS A 4 -13.857 3.741 -16.728 1.00 44.53 H new ATOM 0 HG3 LYS A 4 -12.237 3.247 -16.276 1.00 44.53 H new ATOM 0 HD2 LYS A 4 -14.329 1.213 -17.106 1.00 33.45 H new ATOM 0 HD3 LYS A 4 -13.363 2.062 -18.296 1.00 33.45 H new ATOM 0 HE2 LYS A 4 -12.007 0.682 -15.974 1.00 60.12 H new ATOM 0 HE3 LYS A 4 -12.552 -0.262 -17.347 1.00 60.12 H new ATOM 0 HZ1 LYS A 4 -10.602 0.283 -18.245 1.00 34.34 H new ATOM 0 HZ2 LYS A 4 -11.260 1.824 -18.519 1.00 34.34 H new ATOM 0 HZ3 LYS A 4 -10.318 1.537 -17.136 1.00 34.34 H new ATOM 74 N LEU A 5 -13.471 6.064 -14.378 1.00 1.44 N ATOM 75 CA LEU A 5 -14.012 7.353 -14.797 1.00 1.13 C ATOM 76 C LEU A 5 -13.856 7.547 -16.301 1.00 71.35 C ATOM 77 O LEU A 5 -12.741 7.584 -16.821 1.00 1.22 O ATOM 78 CB LEU A 5 -13.309 8.489 -14.050 1.00 31.14 C ATOM 79 CG LEU A 5 -14.179 9.695 -13.691 1.00 44.21 C ATOM 80 CD1 LEU A 5 -13.362 10.738 -12.945 1.00 25.24 C ATOM 81 CD2 LEU A 5 -14.801 10.295 -14.943 1.00 23.24 C ATOM 0 H LEU A 5 -12.489 6.088 -14.102 1.00 1.44 H new ATOM 0 HA LEU A 5 -15.075 7.369 -14.556 1.00 1.13 H new ATOM 0 HB2 LEU A 5 -12.885 8.085 -13.130 1.00 31.14 H new ATOM 0 HB3 LEU A 5 -12.475 8.836 -14.659 1.00 31.14 H new ATOM 0 HG LEU A 5 -14.983 9.358 -13.037 1.00 44.21 H new ATOM 0 HD11 LEU A 5 -13.997 11.589 -12.698 1.00 25.24 H new ATOM 0 HD12 LEU A 5 -12.966 10.302 -12.028 1.00 25.24 H new ATOM 0 HD13 LEU A 5 -12.537 11.072 -13.574 1.00 25.24 H new ATOM 0 HD21 LEU A 5 -15.417 11.152 -14.669 1.00 23.24 H new ATOM 0 HD22 LEU A 5 -14.012 10.618 -15.622 1.00 23.24 H new ATOM 0 HD23 LEU A 5 -15.421 9.546 -15.436 1.00 23.24 H new ATOM 93 N ILE A 6 -14.983 7.671 -16.995 1.00 24.13 N ATOM 94 CA ILE A 6 -14.972 7.864 -18.441 1.00 62.22 C ATOM 95 C ILE A 6 -15.698 9.148 -18.829 1.00 53.35 C ATOM 96 O ILE A 6 -16.763 9.456 -18.295 1.00 75.11 O ATOM 97 CB ILE A 6 -15.626 6.676 -19.172 1.00 63.11 C ATOM 98 CG1 ILE A 6 -15.021 5.356 -18.690 1.00 32.15 C ATOM 99 CG2 ILE A 6 -15.458 6.825 -20.677 1.00 54.12 C ATOM 100 CD1 ILE A 6 -15.650 4.136 -19.325 1.00 20.03 C ATOM 0 H ILE A 6 -15.914 7.641 -16.580 1.00 24.13 H new ATOM 0 HA ILE A 6 -13.927 7.935 -18.743 1.00 62.22 H new ATOM 0 HB ILE A 6 -16.692 6.669 -18.943 1.00 63.11 H new ATOM 0 HG12 ILE A 6 -13.952 5.356 -18.903 1.00 32.15 H new ATOM 0 HG13 ILE A 6 -15.130 5.289 -17.608 1.00 32.15 H new ATOM 0 HG21 ILE A 6 -15.925 5.979 -21.181 1.00 54.12 H new ATOM 0 HG22 ILE A 6 -15.932 7.750 -21.006 1.00 54.12 H new ATOM 0 HG23 ILE A 6 -14.397 6.854 -20.924 1.00 54.12 H new ATOM 0 HD11 ILE A 6 -15.172 3.237 -18.937 1.00 20.03 H new ATOM 0 HD12 ILE A 6 -16.714 4.112 -19.090 1.00 20.03 H new ATOM 0 HD13 ILE A 6 -15.518 4.179 -20.406 1.00 20.03 H new ATOM 112 N ILE A 7 -15.113 9.891 -19.762 1.00 30.14 N ATOM 113 CA ILE A 7 -15.705 11.140 -20.225 1.00 34.51 C ATOM 114 C ILE A 7 -16.160 11.029 -21.676 1.00 52.33 C ATOM 115 O ILE A 7 -15.373 11.226 -22.601 1.00 72.34 O ATOM 116 CB ILE A 7 -14.716 12.314 -20.097 1.00 62.11 C ATOM 117 CG1 ILE A 7 -14.210 12.427 -18.658 1.00 32.31 C ATOM 118 CG2 ILE A 7 -15.375 13.613 -20.538 1.00 14.31 C ATOM 119 CD1 ILE A 7 -12.986 11.583 -18.379 1.00 75.32 C ATOM 0 H ILE A 7 -14.230 9.650 -20.212 1.00 30.14 H new ATOM 0 HA ILE A 7 -16.569 11.333 -19.590 1.00 34.51 H new ATOM 0 HB ILE A 7 -13.863 12.125 -20.748 1.00 62.11 H new ATOM 0 HG12 ILE A 7 -13.978 13.470 -18.444 1.00 32.31 H new ATOM 0 HG13 ILE A 7 -15.008 12.132 -17.977 1.00 32.31 H new ATOM 0 HG21 ILE A 7 -14.663 14.433 -20.442 1.00 14.31 H new ATOM 0 HG22 ILE A 7 -15.690 13.526 -21.578 1.00 14.31 H new ATOM 0 HG23 ILE A 7 -16.244 13.811 -19.911 1.00 14.31 H new ATOM 0 HD11 ILE A 7 -12.684 11.713 -17.340 1.00 75.32 H new ATOM 0 HD12 ILE A 7 -13.218 10.534 -18.561 1.00 75.32 H new ATOM 0 HD13 ILE A 7 -12.173 11.893 -19.035 1.00 75.32 H new ATOM 131 N ASN A 8 -17.436 10.713 -21.868 1.00 40.13 N ATOM 132 CA ASN A 8 -17.998 10.577 -23.207 1.00 12.04 C ATOM 133 C ASN A 8 -18.213 11.944 -23.848 1.00 11.01 C ATOM 134 O ASN A 8 -19.341 12.425 -23.947 1.00 0.32 O ATOM 135 CB ASN A 8 -19.322 9.812 -23.154 1.00 61.05 C ATOM 136 CG ASN A 8 -19.120 8.317 -22.999 1.00 42.52 C ATOM 137 OD1 ASN A 8 -18.009 7.852 -22.743 1.00 24.41 O ATOM 138 ND2 ASN A 8 -20.197 7.555 -23.156 1.00 64.13 N ATOM 0 H ASN A 8 -18.101 10.546 -21.113 1.00 40.13 H new ATOM 0 HA ASN A 8 -17.288 10.017 -23.816 1.00 12.04 H new ATOM 0 HB2 ASN A 8 -19.920 10.183 -22.322 1.00 61.05 H new ATOM 0 HB3 ASN A 8 -19.888 10.007 -24.065 1.00 61.05 H new ATOM 0 HD21 ASN A 8 -20.123 6.542 -23.065 1.00 64.13 H new ATOM 0 HD22 ASN A 8 -21.098 7.983 -23.367 1.00 64.13 H new ATOM 145 N GLY A 9 -17.122 12.567 -24.284 1.00 55.13 N ATOM 146 CA GLY A 9 -17.212 13.873 -24.911 1.00 54.33 C ATOM 147 C GLY A 9 -16.842 13.837 -26.381 1.00 12.13 C ATOM 148 O GLY A 9 -15.905 13.142 -26.776 1.00 31.02 O ATOM 0 H GLY A 9 -16.177 12.190 -24.214 1.00 55.13 H new ATOM 0 HA2 GLY A 9 -18.227 14.255 -24.804 1.00 54.33 H new ATOM 0 HA3 GLY A 9 -16.554 14.569 -24.391 1.00 54.33 H new ATOM 152 N LYS A 10 -17.579 14.587 -27.193 1.00 45.12 N ATOM 153 CA LYS A 10 -17.324 14.639 -28.628 1.00 44.22 C ATOM 154 C LYS A 10 -15.859 14.955 -28.909 1.00 23.05 C ATOM 155 O LYS A 10 -15.181 14.221 -29.629 1.00 25.41 O ATOM 156 CB LYS A 10 -18.220 15.691 -29.287 1.00 31.12 C ATOM 157 CG LYS A 10 -18.879 15.210 -30.568 1.00 10.22 C ATOM 158 CD LYS A 10 -20.246 14.604 -30.298 1.00 41.21 C ATOM 159 CE LYS A 10 -20.156 13.102 -30.077 1.00 15.11 C ATOM 160 NZ LYS A 10 -21.371 12.395 -30.569 1.00 12.24 N1+ ATOM 0 H LYS A 10 -18.358 15.167 -26.882 1.00 45.12 H new ATOM 0 HA LYS A 10 -17.553 13.660 -29.049 1.00 44.22 H new ATOM 0 HB2 LYS A 10 -18.994 15.992 -28.581 1.00 31.12 H new ATOM 0 HB3 LYS A 10 -17.625 16.578 -29.505 1.00 31.12 H new ATOM 0 HG2 LYS A 10 -18.981 16.045 -31.262 1.00 10.22 H new ATOM 0 HG3 LYS A 10 -18.241 14.470 -31.051 1.00 10.22 H new ATOM 0 HD2 LYS A 10 -20.688 15.076 -29.420 1.00 41.21 H new ATOM 0 HD3 LYS A 10 -20.909 14.810 -31.138 1.00 41.21 H new ATOM 0 HE2 LYS A 10 -19.276 12.712 -30.589 1.00 15.11 H new ATOM 0 HE3 LYS A 10 -20.023 12.899 -29.014 1.00 15.11 H new ATOM 0 HZ1 LYS A 10 -21.271 11.374 -30.400 1.00 12.24 H new ATOM 0 HZ2 LYS A 10 -22.208 12.749 -30.063 1.00 12.24 H new ATOM 0 HZ3 LYS A 10 -21.484 12.568 -31.588 1.00 12.24 H new ATOM 174 N THR A 11 -15.374 16.052 -28.335 1.00 4.01 N ATOM 175 CA THR A 11 -13.989 16.464 -28.523 1.00 71.41 C ATOM 176 C THR A 11 -13.080 15.836 -27.474 1.00 70.40 C ATOM 177 O THR A 11 -12.038 15.265 -27.801 1.00 41.44 O ATOM 178 CB THR A 11 -13.846 17.997 -28.458 1.00 75.24 C ATOM 179 OG1 THR A 11 -14.810 18.617 -29.317 1.00 62.30 O ATOM 180 CG2 THR A 11 -12.445 18.428 -28.866 1.00 75.13 C ATOM 0 H THR A 11 -15.920 16.671 -27.736 1.00 4.01 H new ATOM 0 HA THR A 11 -13.689 16.119 -29.512 1.00 71.41 H new ATOM 0 HB THR A 11 -14.021 18.312 -27.429 1.00 75.24 H new ATOM 0 HG1 THR A 11 -14.713 19.591 -29.268 1.00 62.30 H new ATOM 0 HG21 THR A 11 -12.368 19.514 -28.812 1.00 75.13 H new ATOM 0 HG22 THR A 11 -11.715 17.979 -28.192 1.00 75.13 H new ATOM 0 HG23 THR A 11 -12.246 18.100 -29.886 1.00 75.13 H new ATOM 188 N LEU A 12 -13.480 15.942 -26.211 1.00 10.53 N ATOM 189 CA LEU A 12 -12.700 15.382 -25.113 1.00 24.45 C ATOM 190 C LEU A 12 -13.006 13.899 -24.929 1.00 20.43 C ATOM 191 O LEU A 12 -14.159 13.511 -24.739 1.00 60.15 O ATOM 192 CB LEU A 12 -12.993 16.140 -23.816 1.00 64.24 C ATOM 193 CG LEU A 12 -12.054 15.852 -22.644 1.00 74.53 C ATOM 194 CD1 LEU A 12 -12.012 17.036 -21.691 1.00 13.05 C ATOM 195 CD2 LEU A 12 -12.487 14.590 -21.912 1.00 70.04 C ATOM 0 H LEU A 12 -14.339 16.410 -25.923 1.00 10.53 H new ATOM 0 HA LEU A 12 -11.643 15.488 -25.358 1.00 24.45 H new ATOM 0 HB2 LEU A 12 -12.960 17.209 -24.028 1.00 64.24 H new ATOM 0 HB3 LEU A 12 -14.012 15.908 -23.505 1.00 64.24 H new ATOM 0 HG LEU A 12 -11.050 15.693 -23.037 1.00 74.53 H new ATOM 0 HD11 LEU A 12 -11.339 16.813 -20.863 1.00 13.05 H new ATOM 0 HD12 LEU A 12 -11.654 17.918 -22.222 1.00 13.05 H new ATOM 0 HD13 LEU A 12 -13.013 17.227 -21.304 1.00 13.05 H new ATOM 0 HD21 LEU A 12 -11.808 14.400 -21.081 1.00 70.04 H new ATOM 0 HD22 LEU A 12 -13.500 14.720 -21.530 1.00 70.04 H new ATOM 0 HD23 LEU A 12 -12.464 13.745 -22.600 1.00 70.04 H new ATOM 207 N LYS A 13 -11.965 13.075 -24.984 1.00 54.31 N ATOM 208 CA LYS A 13 -12.121 11.634 -24.821 1.00 1.32 C ATOM 209 C LYS A 13 -10.988 11.057 -23.977 1.00 1.23 C ATOM 210 O LYS A 13 -9.831 11.052 -24.395 1.00 52.21 O ATOM 211 CB LYS A 13 -12.155 10.945 -26.187 1.00 51.43 C ATOM 212 CG LYS A 13 -13.552 10.819 -26.769 1.00 3.42 C ATOM 213 CD LYS A 13 -14.273 9.595 -26.227 1.00 73.01 C ATOM 214 CE LYS A 13 -13.991 8.362 -27.072 1.00 63.41 C ATOM 215 NZ LYS A 13 -12.717 7.700 -26.679 1.00 44.44 N1+ ATOM 0 H LYS A 13 -11.004 13.380 -25.140 1.00 54.31 H new ATOM 0 HA LYS A 13 -13.064 11.452 -24.306 1.00 1.32 H new ATOM 0 HB2 LYS A 13 -11.530 11.505 -26.883 1.00 51.43 H new ATOM 0 HB3 LYS A 13 -11.718 9.951 -26.094 1.00 51.43 H new ATOM 0 HG2 LYS A 13 -14.127 11.715 -26.535 1.00 3.42 H new ATOM 0 HG3 LYS A 13 -13.490 10.755 -27.855 1.00 3.42 H new ATOM 0 HD2 LYS A 13 -13.960 9.412 -25.199 1.00 73.01 H new ATOM 0 HD3 LYS A 13 -15.346 9.784 -26.204 1.00 73.01 H new ATOM 0 HE2 LYS A 13 -14.814 7.655 -26.969 1.00 63.41 H new ATOM 0 HE3 LYS A 13 -13.944 8.645 -28.123 1.00 63.41 H new ATOM 0 HZ1 LYS A 13 -12.767 6.687 -26.910 1.00 44.44 H new ATOM 0 HZ2 LYS A 13 -11.926 8.135 -27.196 1.00 44.44 H new ATOM 0 HZ3 LYS A 13 -12.567 7.815 -25.656 1.00 44.44 H new ATOM 229 N GLY A 14 -11.331 10.570 -22.788 1.00 54.42 N ATOM 230 CA GLY A 14 -10.331 9.997 -21.906 1.00 2.12 C ATOM 231 C GLY A 14 -10.947 9.194 -20.777 1.00 75.42 C ATOM 232 O GLY A 14 -11.991 9.565 -20.241 1.00 63.11 O ATOM 0 H GLY A 14 -12.282 10.562 -22.420 1.00 54.42 H new ATOM 0 HA2 GLY A 14 -9.666 9.355 -22.484 1.00 2.12 H new ATOM 0 HA3 GLY A 14 -9.719 10.796 -21.488 1.00 2.12 H new ATOM 236 N GLU A 15 -10.300 8.091 -20.416 1.00 72.23 N ATOM 237 CA GLU A 15 -10.792 7.233 -19.345 1.00 3.51 C ATOM 238 C GLU A 15 -9.637 6.670 -18.523 1.00 1.22 C ATOM 239 O GLU A 15 -8.579 6.342 -19.061 1.00 65.14 O ATOM 240 CB GLU A 15 -11.628 6.087 -19.922 1.00 14.14 C ATOM 241 CG GLU A 15 -10.991 5.419 -21.129 1.00 35.14 C ATOM 242 CD GLU A 15 -11.392 3.963 -21.268 1.00 55.32 C ATOM 243 OE1 GLU A 15 -11.933 3.597 -22.333 1.00 22.32 O ATOM 244 OE2 GLU A 15 -11.166 3.191 -20.314 1.00 15.31 O1- ATOM 0 H GLU A 15 -9.434 7.770 -20.849 1.00 72.23 H new ATOM 0 HA GLU A 15 -11.420 7.838 -18.690 1.00 3.51 H new ATOM 0 HB2 GLU A 15 -11.789 5.339 -19.146 1.00 14.14 H new ATOM 0 HB3 GLU A 15 -12.609 6.470 -20.204 1.00 14.14 H new ATOM 0 HG2 GLU A 15 -11.277 5.959 -22.032 1.00 35.14 H new ATOM 0 HG3 GLU A 15 -9.906 5.487 -21.047 1.00 35.14 H new ATOM 251 N THR A 16 -9.846 6.561 -17.214 1.00 21.54 N ATOM 252 CA THR A 16 -8.822 6.041 -16.317 1.00 1.20 C ATOM 253 C THR A 16 -9.432 5.134 -15.254 1.00 52.23 C ATOM 254 O THR A 16 -10.641 4.899 -15.243 1.00 32.01 O ATOM 255 CB THR A 16 -8.051 7.180 -15.623 1.00 21.41 C ATOM 256 OG1 THR A 16 -8.874 7.792 -14.625 1.00 33.41 O ATOM 257 CG2 THR A 16 -7.607 8.227 -16.634 1.00 3.32 C ATOM 0 H THR A 16 -10.716 6.826 -16.752 1.00 21.54 H new ATOM 0 HA THR A 16 -8.129 5.464 -16.929 1.00 1.20 H new ATOM 0 HB THR A 16 -7.165 6.755 -15.151 1.00 21.41 H new ATOM 0 HG1 THR A 16 -8.376 8.514 -14.188 1.00 33.41 H new ATOM 0 HG21 THR A 16 -7.065 9.021 -16.121 1.00 3.32 H new ATOM 0 HG22 THR A 16 -6.956 7.764 -17.376 1.00 3.32 H new ATOM 0 HG23 THR A 16 -8.482 8.647 -17.131 1.00 3.32 H new ATOM 265 N THR A 17 -8.589 4.628 -14.359 1.00 42.53 N ATOM 266 CA THR A 17 -9.045 3.748 -13.292 1.00 1.45 C ATOM 267 C THR A 17 -8.060 3.738 -12.128 1.00 74.25 C ATOM 268 O THR A 17 -6.866 3.975 -12.310 1.00 42.51 O ATOM 269 CB THR A 17 -9.239 2.306 -13.798 1.00 43.21 C ATOM 270 OG1 THR A 17 -9.865 2.319 -15.086 1.00 52.43 O ATOM 271 CG2 THR A 17 -10.088 1.501 -12.825 1.00 13.34 C ATOM 0 H THR A 17 -7.586 4.813 -14.353 1.00 42.53 H new ATOM 0 HA THR A 17 -10.004 4.137 -12.949 1.00 1.45 H new ATOM 0 HB THR A 17 -8.258 1.836 -13.875 1.00 43.21 H new ATOM 0 HG1 THR A 17 -10.479 3.080 -15.143 1.00 52.43 H new ATOM 0 HG21 THR A 17 -10.211 0.486 -13.203 1.00 13.34 H new ATOM 0 HG22 THR A 17 -9.596 1.469 -11.853 1.00 13.34 H new ATOM 0 HG23 THR A 17 -11.066 1.971 -12.721 1.00 13.34 H new ATOM 279 N THR A 18 -8.568 3.462 -10.931 1.00 40.42 N ATOM 280 CA THR A 18 -7.733 3.421 -9.737 1.00 72.45 C ATOM 281 C THR A 18 -8.436 2.691 -8.598 1.00 70.13 C ATOM 282 O THR A 18 -9.664 2.610 -8.566 1.00 43.25 O ATOM 283 CB THR A 18 -7.356 4.839 -9.267 1.00 73.30 C ATOM 284 OG1 THR A 18 -6.533 4.764 -8.098 1.00 32.51 O ATOM 285 CG2 THR A 18 -8.602 5.659 -8.966 1.00 71.22 C ATOM 0 H THR A 18 -9.554 3.263 -10.763 1.00 40.42 H new ATOM 0 HA THR A 18 -6.825 2.881 -10.005 1.00 72.45 H new ATOM 0 HB THR A 18 -6.804 5.329 -10.069 1.00 73.30 H new ATOM 0 HG1 THR A 18 -6.296 5.669 -7.806 1.00 32.51 H new ATOM 0 HG21 THR A 18 -8.310 6.656 -8.636 1.00 71.22 H new ATOM 0 HG22 THR A 18 -9.212 5.738 -9.866 1.00 71.22 H new ATOM 0 HG23 THR A 18 -9.178 5.171 -8.180 1.00 71.22 H new ATOM 293 N GLU A 19 -7.651 2.162 -7.667 1.00 13.01 N ATOM 294 CA GLU A 19 -8.200 1.439 -6.526 1.00 53.14 C ATOM 295 C GLU A 19 -8.494 2.389 -5.368 1.00 63.34 C ATOM 296 O GLU A 19 -7.850 3.428 -5.227 1.00 14.04 O ATOM 297 CB GLU A 19 -7.230 0.347 -6.070 1.00 12.24 C ATOM 298 CG GLU A 19 -7.853 -0.666 -5.123 1.00 52.52 C ATOM 299 CD GLU A 19 -7.715 -0.264 -3.668 1.00 43.01 C ATOM 300 OE1 GLU A 19 -7.174 0.830 -3.403 1.00 34.33 O ATOM 301 OE2 GLU A 19 -8.148 -1.045 -2.793 1.00 40.31 O1- ATOM 0 H GLU A 19 -6.633 2.220 -7.680 1.00 13.01 H new ATOM 0 HA GLU A 19 -9.136 0.976 -6.840 1.00 53.14 H new ATOM 0 HB2 GLU A 19 -6.847 -0.176 -6.946 1.00 12.24 H new ATOM 0 HB3 GLU A 19 -6.376 0.814 -5.579 1.00 12.24 H new ATOM 0 HG2 GLU A 19 -8.909 -0.783 -5.365 1.00 52.52 H new ATOM 0 HG3 GLU A 19 -7.382 -1.637 -5.274 1.00 52.52 H new ATOM 308 N ALA A 20 -9.470 2.025 -4.544 1.00 73.01 N ATOM 309 CA ALA A 20 -9.848 2.843 -3.399 1.00 24.33 C ATOM 310 C ALA A 20 -10.052 1.985 -2.155 1.00 50.12 C ATOM 311 O ALA A 20 -9.922 0.762 -2.203 1.00 0.24 O ATOM 312 CB ALA A 20 -11.110 3.635 -3.709 1.00 21.43 C ATOM 0 H ALA A 20 -10.014 1.168 -4.648 1.00 73.01 H new ATOM 0 HA ALA A 20 -9.035 3.541 -3.198 1.00 24.33 H new ATOM 0 HB1 ALA A 20 -11.380 4.241 -2.845 1.00 21.43 H new ATOM 0 HB2 ALA A 20 -10.931 4.284 -4.566 1.00 21.43 H new ATOM 0 HB3 ALA A 20 -11.924 2.947 -3.939 1.00 21.43 H new ATOM 318 N VAL A 21 -10.373 2.635 -1.040 1.00 62.00 N ATOM 319 CA VAL A 21 -10.596 1.931 0.217 1.00 60.23 C ATOM 320 C VAL A 21 -11.984 1.304 0.257 1.00 63.31 C ATOM 321 O VAL A 21 -12.182 0.247 0.857 1.00 62.31 O ATOM 322 CB VAL A 21 -10.436 2.875 1.424 1.00 33.45 C ATOM 323 CG1 VAL A 21 -9.034 3.463 1.461 1.00 12.12 C ATOM 324 CG2 VAL A 21 -11.485 3.976 1.382 1.00 32.32 C ATOM 0 H VAL A 21 -10.484 3.647 -0.982 1.00 62.00 H new ATOM 0 HA VAL A 21 -9.844 1.144 0.277 1.00 60.23 H new ATOM 0 HB VAL A 21 -10.585 2.298 2.337 1.00 33.45 H new ATOM 0 HG11 VAL A 21 -8.940 4.127 2.320 1.00 12.12 H new ATOM 0 HG12 VAL A 21 -8.304 2.658 1.543 1.00 12.12 H new ATOM 0 HG13 VAL A 21 -8.851 4.026 0.546 1.00 12.12 H new ATOM 0 HG21 VAL A 21 -11.357 4.633 2.242 1.00 32.32 H new ATOM 0 HG22 VAL A 21 -11.371 4.553 0.464 1.00 32.32 H new ATOM 0 HG23 VAL A 21 -12.480 3.532 1.410 1.00 32.32 H new ATOM 334 N ASP A 22 -12.943 1.961 -0.385 1.00 14.51 N ATOM 335 CA ASP A 22 -14.316 1.466 -0.425 1.00 72.04 C ATOM 336 C ASP A 22 -15.093 2.114 -1.567 1.00 35.04 C ATOM 337 O ASP A 22 -14.710 3.169 -2.071 1.00 35.31 O ATOM 338 CB ASP A 22 -15.017 1.739 0.906 1.00 62.42 C ATOM 339 CG ASP A 22 -14.775 0.642 1.924 1.00 14.11 C ATOM 340 OD1 ASP A 22 -14.778 0.946 3.135 1.00 44.22 O ATOM 341 OD2 ASP A 22 -14.583 -0.520 1.509 1.00 52.14 O1- ATOM 0 H ASP A 22 -12.796 2.838 -0.885 1.00 14.51 H new ATOM 0 HA ASP A 22 -14.285 0.390 -0.596 1.00 72.04 H new ATOM 0 HB2 ASP A 22 -14.666 2.689 1.310 1.00 62.42 H new ATOM 0 HB3 ASP A 22 -16.089 1.841 0.735 1.00 62.42 H new ATOM 346 N ALA A 23 -16.186 1.473 -1.969 1.00 2.12 N ATOM 347 CA ALA A 23 -17.018 1.987 -3.050 1.00 14.43 C ATOM 348 C ALA A 23 -17.563 3.371 -2.714 1.00 10.12 C ATOM 349 O ALA A 23 -17.473 4.297 -3.520 1.00 2.51 O ATOM 350 CB ALA A 23 -18.159 1.025 -3.341 1.00 21.14 C ATOM 0 H ALA A 23 -16.516 0.597 -1.562 1.00 2.12 H new ATOM 0 HA ALA A 23 -16.397 2.077 -3.941 1.00 14.43 H new ATOM 0 HB1 ALA A 23 -18.772 1.422 -4.150 1.00 21.14 H new ATOM 0 HB2 ALA A 23 -17.753 0.057 -3.634 1.00 21.14 H new ATOM 0 HB3 ALA A 23 -18.771 0.906 -2.447 1.00 21.14 H new ATOM 356 N ALA A 24 -18.128 3.504 -1.518 1.00 41.32 N ATOM 357 CA ALA A 24 -18.686 4.776 -1.075 1.00 52.32 C ATOM 358 C ALA A 24 -17.602 5.841 -0.959 1.00 3.04 C ATOM 359 O ALA A 24 -17.882 7.038 -1.022 1.00 1.34 O ATOM 360 CB ALA A 24 -19.403 4.602 0.256 1.00 11.32 C ATOM 0 H ALA A 24 -18.211 2.747 -0.839 1.00 41.32 H new ATOM 0 HA ALA A 24 -19.406 5.109 -1.823 1.00 52.32 H new ATOM 0 HB1 ALA A 24 -19.815 5.559 0.575 1.00 11.32 H new ATOM 0 HB2 ALA A 24 -20.211 3.879 0.142 1.00 11.32 H new ATOM 0 HB3 ALA A 24 -18.697 4.243 1.005 1.00 11.32 H new ATOM 366 N THR A 25 -16.360 5.398 -0.788 1.00 70.42 N ATOM 367 CA THR A 25 -15.233 6.314 -0.662 1.00 34.03 C ATOM 368 C THR A 25 -14.703 6.727 -2.030 1.00 61.00 C ATOM 369 O THR A 25 -14.238 7.852 -2.212 1.00 73.14 O ATOM 370 CB THR A 25 -14.085 5.683 0.151 1.00 5.30 C ATOM 371 OG1 THR A 25 -14.542 5.352 1.467 1.00 15.25 O ATOM 372 CG2 THR A 25 -12.901 6.634 0.242 1.00 11.43 C ATOM 0 H THR A 25 -16.109 4.411 -0.734 1.00 70.42 H new ATOM 0 HA THR A 25 -15.600 7.196 -0.137 1.00 34.03 H new ATOM 0 HB THR A 25 -13.762 4.775 -0.359 1.00 5.30 H new ATOM 0 HG1 THR A 25 -13.772 5.256 2.066 1.00 15.25 H new ATOM 0 HG21 THR A 25 -12.103 6.168 0.820 1.00 11.43 H new ATOM 0 HG22 THR A 25 -12.538 6.860 -0.761 1.00 11.43 H new ATOM 0 HG23 THR A 25 -13.212 7.557 0.732 1.00 11.43 H new ATOM 380 N ALA A 26 -14.778 5.812 -2.990 1.00 54.42 N ATOM 381 CA ALA A 26 -14.310 6.083 -4.343 1.00 12.11 C ATOM 382 C ALA A 26 -15.370 6.821 -5.154 1.00 53.12 C ATOM 383 O ALA A 26 -15.047 7.607 -6.043 1.00 31.01 O ATOM 384 CB ALA A 26 -13.919 4.787 -5.037 1.00 51.23 C ATOM 0 H ALA A 26 -15.159 4.875 -2.856 1.00 54.42 H new ATOM 0 HA ALA A 26 -13.431 6.724 -4.274 1.00 12.11 H new ATOM 0 HB1 ALA A 26 -13.571 5.005 -6.047 1.00 51.23 H new ATOM 0 HB2 ALA A 26 -13.121 4.300 -4.476 1.00 51.23 H new ATOM 0 HB3 ALA A 26 -14.784 4.125 -5.086 1.00 51.23 H new ATOM 390 N GLU A 27 -16.635 6.560 -4.841 1.00 73.04 N ATOM 391 CA GLU A 27 -17.743 7.199 -5.543 1.00 71.40 C ATOM 392 C GLU A 27 -17.806 8.688 -5.218 1.00 11.11 C ATOM 393 O GLU A 27 -18.202 9.502 -6.052 1.00 0.04 O ATOM 394 CB GLU A 27 -19.067 6.527 -5.170 1.00 72.31 C ATOM 395 CG GLU A 27 -19.560 6.885 -3.779 1.00 42.04 C ATOM 396 CD GLU A 27 -20.898 6.250 -3.453 1.00 71.33 C ATOM 397 OE1 GLU A 27 -21.705 6.894 -2.751 1.00 10.02 O ATOM 398 OE2 GLU A 27 -21.139 5.110 -3.902 1.00 20.54 O1- ATOM 0 H GLU A 27 -16.919 5.911 -4.107 1.00 73.04 H new ATOM 0 HA GLU A 27 -17.575 7.086 -6.614 1.00 71.40 H new ATOM 0 HB2 GLU A 27 -19.826 6.809 -5.899 1.00 72.31 H new ATOM 0 HB3 GLU A 27 -18.947 5.446 -5.237 1.00 72.31 H new ATOM 0 HG2 GLU A 27 -18.822 6.567 -3.043 1.00 42.04 H new ATOM 0 HG3 GLU A 27 -19.646 7.968 -3.696 1.00 42.04 H new ATOM 405 N LYS A 28 -17.412 9.039 -3.997 1.00 10.01 N ATOM 406 CA LYS A 28 -17.423 10.430 -3.560 1.00 10.25 C ATOM 407 C LYS A 28 -16.224 11.186 -4.123 1.00 55.23 C ATOM 408 O LYS A 28 -16.284 12.397 -4.332 1.00 23.34 O ATOM 409 CB LYS A 28 -17.415 10.505 -2.031 1.00 24.34 C ATOM 410 CG LYS A 28 -16.239 9.785 -1.393 1.00 52.51 C ATOM 411 CD LYS A 28 -16.261 9.917 0.121 1.00 61.24 C ATOM 412 CE LYS A 28 -14.855 9.905 0.701 1.00 2.13 C ATOM 413 NZ LYS A 28 -14.291 11.279 0.819 1.00 74.13 N1+ ATOM 0 H LYS A 28 -17.081 8.379 -3.293 1.00 10.01 H new ATOM 0 HA LYS A 28 -18.334 10.897 -3.936 1.00 10.25 H new ATOM 0 HB2 LYS A 28 -17.398 11.552 -1.727 1.00 24.34 H new ATOM 0 HB3 LYS A 28 -18.342 10.077 -1.650 1.00 24.34 H new ATOM 0 HG2 LYS A 28 -16.264 8.731 -1.668 1.00 52.51 H new ATOM 0 HG3 LYS A 28 -15.306 10.194 -1.782 1.00 52.51 H new ATOM 0 HD2 LYS A 28 -16.763 10.844 0.399 1.00 61.24 H new ATOM 0 HD3 LYS A 28 -16.840 9.099 0.550 1.00 61.24 H new ATOM 0 HE2 LYS A 28 -14.872 9.434 1.684 1.00 2.13 H new ATOM 0 HE3 LYS A 28 -14.206 9.299 0.068 1.00 2.13 H new ATOM 0 HZ1 LYS A 28 -13.332 11.228 1.218 1.00 74.13 H new ATOM 0 HZ2 LYS A 28 -14.251 11.720 -0.122 1.00 74.13 H new ATOM 0 HZ3 LYS A 28 -14.896 11.850 1.443 1.00 74.13 H new ATOM 427 N VAL A 29 -15.135 10.463 -4.367 1.00 41.13 N ATOM 428 CA VAL A 29 -13.922 11.066 -4.907 1.00 14.40 C ATOM 429 C VAL A 29 -14.008 11.206 -6.423 1.00 73.51 C ATOM 430 O VAL A 29 -13.642 12.239 -6.984 1.00 24.14 O ATOM 431 CB VAL A 29 -12.675 10.237 -4.549 1.00 33.20 C ATOM 432 CG1 VAL A 29 -11.428 10.856 -5.160 1.00 72.20 C ATOM 433 CG2 VAL A 29 -12.534 10.113 -3.039 1.00 73.11 C ATOM 0 H VAL A 29 -15.068 9.459 -4.199 1.00 41.13 H new ATOM 0 HA VAL A 29 -13.832 12.055 -4.457 1.00 14.40 H new ATOM 0 HB VAL A 29 -12.794 9.236 -4.964 1.00 33.20 H new ATOM 0 HG11 VAL A 29 -10.557 10.256 -4.896 1.00 72.20 H new ATOM 0 HG12 VAL A 29 -11.531 10.888 -6.245 1.00 72.20 H new ATOM 0 HG13 VAL A 29 -11.300 11.869 -4.778 1.00 72.20 H new ATOM 0 HG21 VAL A 29 -11.648 9.524 -2.803 1.00 73.11 H new ATOM 0 HG22 VAL A 29 -12.437 11.106 -2.600 1.00 73.11 H new ATOM 0 HG23 VAL A 29 -13.416 9.620 -2.630 1.00 73.11 H new ATOM 443 N PHE A 30 -14.494 10.160 -7.082 1.00 31.13 N ATOM 444 CA PHE A 30 -14.627 10.164 -8.534 1.00 54.20 C ATOM 445 C PHE A 30 -15.616 11.235 -8.986 1.00 53.23 C ATOM 446 O PHE A 30 -15.598 11.668 -10.138 1.00 31.03 O ATOM 447 CB PHE A 30 -15.083 8.791 -9.030 1.00 40.11 C ATOM 448 CG PHE A 30 -13.948 7.867 -9.364 1.00 32.43 C ATOM 449 CD1 PHE A 30 -13.789 7.379 -10.651 1.00 21.02 C ATOM 450 CD2 PHE A 30 -13.039 7.484 -8.391 1.00 32.20 C ATOM 451 CE1 PHE A 30 -12.745 6.528 -10.962 1.00 24.24 C ATOM 452 CE2 PHE A 30 -11.993 6.635 -8.695 1.00 1.05 C ATOM 453 CZ PHE A 30 -11.847 6.155 -9.981 1.00 12.32 C ATOM 0 H PHE A 30 -14.803 9.298 -6.633 1.00 31.13 H new ATOM 0 HA PHE A 30 -13.651 10.391 -8.963 1.00 54.20 H new ATOM 0 HB2 PHE A 30 -15.706 8.326 -8.266 1.00 40.11 H new ATOM 0 HB3 PHE A 30 -15.707 8.922 -9.914 1.00 40.11 H new ATOM 0 HD1 PHE A 30 -14.490 7.667 -11.421 1.00 21.02 H new ATOM 0 HD2 PHE A 30 -13.150 7.854 -7.382 1.00 32.20 H new ATOM 0 HE1 PHE A 30 -12.632 6.156 -11.969 1.00 24.24 H new ATOM 0 HE2 PHE A 30 -11.290 6.347 -7.927 1.00 1.05 H new ATOM 0 HZ PHE A 30 -11.031 5.488 -10.220 1.00 12.32 H new ATOM 463 N LYS A 31 -16.478 11.660 -8.069 1.00 3.11 N ATOM 464 CA LYS A 31 -17.475 12.681 -8.369 1.00 43.23 C ATOM 465 C LYS A 31 -16.823 14.053 -8.506 1.00 44.53 C ATOM 466 O LYS A 31 -17.197 14.845 -9.371 1.00 34.13 O ATOM 467 CB LYS A 31 -18.544 12.717 -7.275 1.00 74.45 C ATOM 468 CG LYS A 31 -19.717 11.789 -7.539 1.00 54.22 C ATOM 469 CD LYS A 31 -20.532 11.549 -6.280 1.00 4.42 C ATOM 470 CE LYS A 31 -21.493 12.697 -6.011 1.00 24.34 C ATOM 471 NZ LYS A 31 -21.881 12.771 -4.575 1.00 73.33 N1+ ATOM 0 H LYS A 31 -16.506 11.313 -7.110 1.00 3.11 H new ATOM 0 HA LYS A 31 -17.946 12.426 -9.318 1.00 43.23 H new ATOM 0 HB2 LYS A 31 -18.086 12.448 -6.323 1.00 74.45 H new ATOM 0 HB3 LYS A 31 -18.914 13.737 -7.174 1.00 74.45 H new ATOM 0 HG2 LYS A 31 -20.356 12.219 -8.311 1.00 54.22 H new ATOM 0 HG3 LYS A 31 -19.350 10.837 -7.923 1.00 54.22 H new ATOM 0 HD2 LYS A 31 -21.093 10.620 -6.380 1.00 4.42 H new ATOM 0 HD3 LYS A 31 -19.862 11.427 -5.429 1.00 4.42 H new ATOM 0 HE2 LYS A 31 -21.029 13.637 -6.311 1.00 24.34 H new ATOM 0 HE3 LYS A 31 -22.387 12.573 -6.623 1.00 24.34 H new ATOM 0 HZ1 LYS A 31 -22.536 13.566 -4.433 1.00 73.33 H new ATOM 0 HZ2 LYS A 31 -22.347 11.884 -4.295 1.00 73.33 H new ATOM 0 HZ3 LYS A 31 -21.031 12.915 -3.993 1.00 73.33 H new ATOM 485 N GLN A 32 -15.849 14.329 -7.645 1.00 54.40 N ATOM 486 CA GLN A 32 -15.146 15.606 -7.671 1.00 54.13 C ATOM 487 C GLN A 32 -14.116 15.638 -8.796 1.00 51.02 C ATOM 488 O GLN A 32 -13.703 16.709 -9.243 1.00 60.30 O ATOM 489 CB GLN A 32 -14.459 15.862 -6.328 1.00 62.04 C ATOM 490 CG GLN A 32 -14.360 17.335 -5.967 1.00 65.45 C ATOM 491 CD GLN A 32 -15.537 17.814 -5.141 1.00 3.31 C ATOM 492 OE1 GLN A 32 -16.690 17.959 -5.782 1.00 21.30 O flip ATOM 493 NE2 GLN A 32 -15.411 18.050 -3.939 1.00 53.31 N flip ATOM 0 H GLN A 32 -15.529 13.686 -6.921 1.00 54.40 H new ATOM 0 HA GLN A 32 -15.880 16.392 -7.852 1.00 54.13 H new ATOM 0 HB2 GLN A 32 -15.007 15.340 -5.544 1.00 62.04 H new ATOM 0 HB3 GLN A 32 -13.457 15.435 -6.355 1.00 62.04 H new ATOM 0 HG2 GLN A 32 -13.438 17.508 -5.413 1.00 65.45 H new ATOM 0 HG3 GLN A 32 -14.298 17.926 -6.881 1.00 65.45 H new ATOM 0 HE21 GLN A 32 -14.505 17.925 -3.487 1.00 53.31 H new ATOM 0 HE22 GLN A 32 -16.212 18.371 -3.396 1.00 53.31 H new ATOM 502 N TYR A 33 -13.705 14.460 -9.249 1.00 2.51 N ATOM 503 CA TYR A 33 -12.722 14.353 -10.320 1.00 11.02 C ATOM 504 C TYR A 33 -13.146 15.175 -11.533 1.00 42.13 C ATOM 505 O TYR A 33 -12.434 16.082 -11.963 1.00 63.24 O ATOM 506 CB TYR A 33 -12.531 12.890 -10.722 1.00 15.35 C ATOM 507 CG TYR A 33 -11.371 12.216 -10.025 1.00 61.10 C ATOM 508 CD1 TYR A 33 -10.502 11.386 -10.723 1.00 41.15 C ATOM 509 CD2 TYR A 33 -11.143 12.409 -8.668 1.00 53.51 C ATOM 510 CE1 TYR A 33 -9.441 10.768 -10.090 1.00 23.03 C ATOM 511 CE2 TYR A 33 -10.084 11.796 -8.027 1.00 50.10 C ATOM 512 CZ TYR A 33 -9.236 10.976 -8.742 1.00 54.23 C ATOM 513 OH TYR A 33 -8.180 10.363 -8.107 1.00 42.34 O ATOM 0 H TYR A 33 -14.037 13.565 -8.891 1.00 2.51 H new ATOM 0 HA TYR A 33 -11.775 14.747 -9.950 1.00 11.02 H new ATOM 0 HB2 TYR A 33 -13.446 12.339 -10.502 1.00 15.35 H new ATOM 0 HB3 TYR A 33 -12.378 12.835 -11.800 1.00 15.35 H new ATOM 0 HD1 TYR A 33 -10.659 11.221 -11.779 1.00 41.15 H new ATOM 0 HD2 TYR A 33 -11.805 13.049 -8.105 1.00 53.51 H new ATOM 0 HE1 TYR A 33 -8.776 10.125 -10.648 1.00 23.03 H new ATOM 0 HE2 TYR A 33 -9.921 11.958 -6.972 1.00 50.10 H new ATOM 0 HH TYR A 33 -8.177 10.615 -7.160 1.00 42.34 H new ATOM 523 N PHE A 34 -14.312 14.849 -12.081 1.00 42.53 N ATOM 524 CA PHE A 34 -14.834 15.556 -13.245 1.00 12.11 C ATOM 525 C PHE A 34 -15.393 16.919 -12.848 1.00 72.21 C ATOM 526 O PHE A 34 -15.480 17.829 -13.671 1.00 45.01 O ATOM 527 CB PHE A 34 -15.922 14.724 -13.928 1.00 1.31 C ATOM 528 CG PHE A 34 -17.244 14.767 -13.217 1.00 2.03 C ATOM 529 CD1 PHE A 34 -18.174 15.750 -13.515 1.00 62.13 C ATOM 530 CD2 PHE A 34 -17.556 13.825 -12.251 1.00 32.51 C ATOM 531 CE1 PHE A 34 -19.392 15.793 -12.863 1.00 32.44 C ATOM 532 CE2 PHE A 34 -18.772 13.862 -11.596 1.00 32.40 C ATOM 533 CZ PHE A 34 -19.691 14.847 -11.901 1.00 11.44 C ATOM 0 H PHE A 34 -14.913 14.100 -11.738 1.00 42.53 H new ATOM 0 HA PHE A 34 -14.012 15.710 -13.944 1.00 12.11 H new ATOM 0 HB2 PHE A 34 -16.056 15.083 -14.949 1.00 1.31 H new ATOM 0 HB3 PHE A 34 -15.588 13.689 -13.995 1.00 1.31 H new ATOM 0 HD1 PHE A 34 -17.944 16.492 -14.266 1.00 62.13 H new ATOM 0 HD2 PHE A 34 -16.841 13.053 -12.007 1.00 32.51 H new ATOM 0 HE1 PHE A 34 -20.108 16.564 -13.105 1.00 32.44 H new ATOM 0 HE2 PHE A 34 -19.004 13.121 -10.846 1.00 32.40 H new ATOM 0 HZ PHE A 34 -20.641 14.878 -11.389 1.00 11.44 H new ATOM 543 N ASN A 35 -15.772 17.050 -11.581 1.00 73.45 N ATOM 544 CA ASN A 35 -16.325 18.301 -11.074 1.00 33.25 C ATOM 545 C ASN A 35 -15.410 19.475 -11.410 1.00 1.54 C ATOM 546 O ASN A 35 -15.868 20.514 -11.891 1.00 24.15 O ATOM 547 CB ASN A 35 -16.530 18.216 -9.560 1.00 33.43 C ATOM 548 CG ASN A 35 -17.093 19.499 -8.981 1.00 42.23 C ATOM 549 OD1 ASN A 35 -18.130 20.031 -9.617 1.00 2.52 O flip ATOM 550 ND2 ASN A 35 -16.601 20.006 -7.973 1.00 32.14 N flip ATOM 0 H ASN A 35 -15.706 16.306 -10.887 1.00 73.45 H new ATOM 0 HA ASN A 35 -17.289 18.465 -11.555 1.00 33.25 H new ATOM 0 HB2 ASN A 35 -17.205 17.391 -9.333 1.00 33.43 H new ATOM 0 HB3 ASN A 35 -15.578 17.990 -9.079 1.00 33.43 H new ATOM 0 HD21 ASN A 35 -15.804 19.563 -7.516 1.00 32.14 H new ATOM 0 HD22 ASN A 35 -16.990 20.869 -7.594 1.00 32.14 H new ATOM 557 N ASP A 36 -14.118 19.304 -11.156 1.00 44.34 N ATOM 558 CA ASP A 36 -13.139 20.348 -11.432 1.00 21.30 C ATOM 559 C ASP A 36 -12.959 20.539 -12.935 1.00 70.33 C ATOM 560 O ASP A 36 -12.584 21.618 -13.392 1.00 55.04 O ATOM 561 CB ASP A 36 -11.797 20.003 -10.785 1.00 43.24 C ATOM 562 CG ASP A 36 -10.675 20.904 -11.262 1.00 4.41 C ATOM 563 OD1 ASP A 36 -9.626 20.373 -11.683 1.00 2.20 O ATOM 564 OD2 ASP A 36 -10.847 22.139 -11.218 1.00 61.40 O1- ATOM 0 H ASP A 36 -13.724 18.451 -10.759 1.00 44.34 H new ATOM 0 HA ASP A 36 -13.509 21.281 -11.006 1.00 21.30 H new ATOM 0 HB2 ASP A 36 -11.888 20.084 -9.702 1.00 43.24 H new ATOM 0 HB3 ASP A 36 -11.546 18.966 -11.008 1.00 43.24 H new ATOM 569 N ASN A 37 -13.227 19.484 -13.698 1.00 62.30 N ATOM 570 CA ASN A 37 -13.093 19.536 -15.149 1.00 65.45 C ATOM 571 C ASN A 37 -14.232 20.338 -15.772 1.00 70.24 C ATOM 572 O ASN A 37 -14.138 20.782 -16.915 1.00 53.41 O ATOM 573 CB ASN A 37 -13.073 18.121 -15.731 1.00 52.22 C ATOM 574 CG ASN A 37 -11.670 17.550 -15.816 1.00 53.40 C ATOM 575 OD1 ASN A 37 -10.834 17.798 -14.946 1.00 51.53 O ATOM 576 ND2 ASN A 37 -11.406 16.784 -16.866 1.00 45.32 N ATOM 0 H ASN A 37 -13.538 18.583 -13.335 1.00 62.30 H new ATOM 0 HA ASN A 37 -12.151 20.032 -15.385 1.00 65.45 H new ATOM 0 HB2 ASN A 37 -13.691 17.469 -15.114 1.00 52.22 H new ATOM 0 HB3 ASN A 37 -13.518 18.134 -16.726 1.00 52.22 H new ATOM 0 HD21 ASN A 37 -10.479 16.373 -16.977 1.00 45.32 H new ATOM 0 HD22 ASN A 37 -12.130 16.606 -17.562 1.00 45.32 H new ATOM 583 N GLY A 38 -15.307 20.518 -15.011 1.00 54.05 N ATOM 584 CA GLY A 38 -16.448 21.267 -15.506 1.00 5.14 C ATOM 585 C GLY A 38 -17.158 20.558 -16.642 1.00 54.24 C ATOM 586 O GLY A 38 -17.566 21.190 -17.617 1.00 71.03 O ATOM 0 H GLY A 38 -15.409 20.159 -14.062 1.00 54.05 H new ATOM 0 HA2 GLY A 38 -17.151 21.434 -14.690 1.00 5.14 H new ATOM 0 HA3 GLY A 38 -16.115 22.248 -15.845 1.00 5.14 H new ATOM 590 N ILE A 39 -17.305 19.244 -16.516 1.00 60.34 N ATOM 591 CA ILE A 39 -17.970 18.449 -17.542 1.00 44.40 C ATOM 592 C ILE A 39 -19.473 18.378 -17.294 1.00 2.10 C ATOM 593 O ILE A 39 -19.929 17.706 -16.368 1.00 10.14 O ATOM 594 CB ILE A 39 -17.403 17.019 -17.601 1.00 24.24 C ATOM 595 CG1 ILE A 39 -15.900 17.054 -17.883 1.00 3.03 C ATOM 596 CG2 ILE A 39 -18.128 16.205 -18.663 1.00 53.24 C ATOM 597 CD1 ILE A 39 -15.191 15.761 -17.544 1.00 35.53 C ATOM 0 H ILE A 39 -16.973 18.707 -15.715 1.00 60.34 H new ATOM 0 HA ILE A 39 -17.784 18.944 -18.495 1.00 44.40 H new ATOM 0 HB ILE A 39 -17.561 16.541 -16.634 1.00 24.24 H new ATOM 0 HG12 ILE A 39 -15.742 17.280 -18.937 1.00 3.03 H new ATOM 0 HG13 ILE A 39 -15.450 17.866 -17.312 1.00 3.03 H new ATOM 0 HG21 ILE A 39 -17.716 15.196 -18.693 1.00 53.24 H new ATOM 0 HG22 ILE A 39 -19.190 16.156 -18.422 1.00 53.24 H new ATOM 0 HG23 ILE A 39 -17.998 16.679 -19.636 1.00 53.24 H new ATOM 0 HD11 ILE A 39 -14.129 15.858 -17.769 1.00 35.53 H new ATOM 0 HD12 ILE A 39 -15.318 15.543 -16.484 1.00 35.53 H new ATOM 0 HD13 ILE A 39 -15.614 14.948 -18.134 1.00 35.53 H new ATOM 609 N ASP A 40 -20.239 19.075 -18.126 1.00 20.35 N ATOM 610 CA ASP A 40 -21.691 19.089 -17.999 1.00 53.35 C ATOM 611 C ASP A 40 -22.318 17.947 -18.794 1.00 4.11 C ATOM 612 O ASP A 40 -22.009 17.753 -19.969 1.00 0.33 O ATOM 613 CB ASP A 40 -22.253 20.428 -18.478 1.00 31.23 C ATOM 614 CG ASP A 40 -22.006 21.547 -17.485 1.00 31.21 C ATOM 615 OD1 ASP A 40 -20.900 22.127 -17.506 1.00 21.22 O ATOM 616 OD2 ASP A 40 -22.920 21.845 -16.687 1.00 71.32 O1- ATOM 0 H ASP A 40 -19.878 19.638 -18.896 1.00 20.35 H new ATOM 0 HA ASP A 40 -21.940 18.954 -16.946 1.00 53.35 H new ATOM 0 HB2 ASP A 40 -21.799 20.688 -19.434 1.00 31.23 H new ATOM 0 HB3 ASP A 40 -23.325 20.328 -18.650 1.00 31.23 H new ATOM 621 N GLY A 41 -23.199 17.194 -18.144 1.00 55.40 N ATOM 622 CA GLY A 41 -23.854 16.081 -18.805 1.00 14.51 C ATOM 623 C GLY A 41 -24.471 15.105 -17.824 1.00 22.14 C ATOM 624 O GLY A 41 -24.701 15.444 -16.663 1.00 52.24 O ATOM 0 H GLY A 41 -23.471 17.335 -17.171 1.00 55.40 H new ATOM 0 HA2 GLY A 41 -24.629 16.463 -19.469 1.00 14.51 H new ATOM 0 HA3 GLY A 41 -23.130 15.556 -19.428 1.00 14.51 H new ATOM 628 N GLU A 42 -24.742 13.889 -18.290 1.00 22.23 N ATOM 629 CA GLU A 42 -25.339 12.863 -17.444 1.00 24.32 C ATOM 630 C GLU A 42 -24.265 12.088 -16.688 1.00 40.41 C ATOM 631 O GLU A 42 -23.716 11.110 -17.196 1.00 44.00 O ATOM 632 CB GLU A 42 -26.180 11.901 -18.287 1.00 74.13 C ATOM 633 CG GLU A 42 -26.930 10.867 -17.465 1.00 15.41 C ATOM 634 CD GLU A 42 -28.211 11.416 -16.866 1.00 64.42 C ATOM 635 OE1 GLU A 42 -28.666 10.869 -15.840 1.00 3.52 O ATOM 636 OE2 GLU A 42 -28.757 12.390 -17.423 1.00 15.41 O1- ATOM 0 H GLU A 42 -24.557 13.591 -19.248 1.00 22.23 H new ATOM 0 HA GLU A 42 -25.984 13.358 -16.718 1.00 24.32 H new ATOM 0 HB2 GLU A 42 -26.897 12.476 -18.873 1.00 74.13 H new ATOM 0 HB3 GLU A 42 -25.529 11.388 -18.995 1.00 74.13 H new ATOM 0 HG2 GLU A 42 -27.166 10.009 -18.095 1.00 15.41 H new ATOM 0 HG3 GLU A 42 -26.284 10.507 -16.664 1.00 15.41 H new ATOM 643 N TRP A 43 -23.969 12.532 -15.472 1.00 74.03 N ATOM 644 CA TRP A 43 -22.959 11.880 -14.646 1.00 72.23 C ATOM 645 C TRP A 43 -23.604 10.909 -13.663 1.00 53.32 C ATOM 646 O TRP A 43 -24.492 11.282 -12.896 1.00 73.03 O ATOM 647 CB TRP A 43 -22.142 12.926 -13.885 1.00 52.43 C ATOM 648 CG TRP A 43 -22.983 13.863 -13.072 1.00 72.22 C ATOM 649 CD1 TRP A 43 -23.522 15.047 -13.485 1.00 3.11 C ATOM 650 CD2 TRP A 43 -23.380 13.693 -11.708 1.00 61.32 C ATOM 651 NE1 TRP A 43 -24.230 15.625 -12.459 1.00 72.22 N ATOM 652 CE2 TRP A 43 -24.159 14.813 -11.357 1.00 75.21 C ATOM 653 CE3 TRP A 43 -23.154 12.702 -10.747 1.00 15.44 C ATOM 654 CZ2 TRP A 43 -24.711 14.968 -10.088 1.00 14.53 C ATOM 655 CZ3 TRP A 43 -23.703 12.858 -9.488 1.00 63.13 C ATOM 656 CH2 TRP A 43 -24.475 13.984 -9.168 1.00 31.13 C ATOM 0 H TRP A 43 -24.413 13.340 -15.036 1.00 74.03 H new ATOM 0 HA TRP A 43 -22.296 11.317 -15.303 1.00 72.23 H new ATOM 0 HB2 TRP A 43 -21.438 12.417 -13.226 1.00 52.43 H new ATOM 0 HB3 TRP A 43 -21.552 13.504 -14.597 1.00 52.43 H new ATOM 0 HD1 TRP A 43 -23.409 15.468 -14.473 1.00 3.11 H new ATOM 0 HE1 TRP A 43 -24.728 16.514 -12.509 1.00 72.22 H new ATOM 0 HE3 TRP A 43 -22.561 11.831 -10.984 1.00 15.44 H new ATOM 0 HZ2 TRP A 43 -25.305 15.835 -9.839 1.00 14.53 H new ATOM 0 HZ3 TRP A 43 -23.534 12.100 -8.738 1.00 63.13 H new ATOM 0 HH2 TRP A 43 -24.891 14.076 -8.176 1.00 31.13 H new ATOM 667 N THR A 44 -23.152 9.658 -13.691 1.00 63.42 N ATOM 668 CA THR A 44 -23.685 8.633 -12.803 1.00 74.13 C ATOM 669 C THR A 44 -22.728 7.452 -12.691 1.00 30.20 C ATOM 670 O THR A 44 -21.718 7.388 -13.392 1.00 74.04 O ATOM 671 CB THR A 44 -25.055 8.126 -13.290 1.00 73.40 C ATOM 672 OG1 THR A 44 -25.130 8.212 -14.718 1.00 32.24 O ATOM 673 CG2 THR A 44 -26.184 8.934 -12.669 1.00 35.45 C ATOM 0 H THR A 44 -22.418 9.331 -14.319 1.00 63.42 H new ATOM 0 HA THR A 44 -23.805 9.094 -11.823 1.00 74.13 H new ATOM 0 HB THR A 44 -25.162 7.086 -12.982 1.00 73.40 H new ATOM 0 HG1 THR A 44 -26.004 7.886 -15.020 1.00 32.24 H new ATOM 0 HG21 THR A 44 -27.142 8.557 -13.028 1.00 35.45 H new ATOM 0 HG22 THR A 44 -26.142 8.843 -11.584 1.00 35.45 H new ATOM 0 HG23 THR A 44 -26.078 9.982 -12.949 1.00 35.45 H new ATOM 681 N TYR A 45 -23.053 6.516 -11.806 1.00 54.15 N ATOM 682 CA TYR A 45 -22.222 5.336 -11.601 1.00 42.10 C ATOM 683 C TYR A 45 -22.913 4.083 -12.133 1.00 71.14 C ATOM 684 O TYR A 45 -24.080 3.831 -11.835 1.00 24.54 O ATOM 685 CB TYR A 45 -21.902 5.163 -10.115 1.00 34.31 C ATOM 686 CG TYR A 45 -23.104 5.329 -9.213 1.00 43.04 C ATOM 687 CD1 TYR A 45 -23.389 6.554 -8.623 1.00 14.35 C ATOM 688 CD2 TYR A 45 -23.954 4.262 -8.952 1.00 20.21 C ATOM 689 CE1 TYR A 45 -24.486 6.711 -7.797 1.00 10.11 C ATOM 690 CE2 TYR A 45 -25.054 4.410 -8.130 1.00 25.54 C ATOM 691 CZ TYR A 45 -25.316 5.636 -7.554 1.00 41.33 C ATOM 692 OH TYR A 45 -26.409 5.787 -6.733 1.00 2.25 O ATOM 0 H TYR A 45 -23.886 6.552 -11.219 1.00 54.15 H new ATOM 0 HA TYR A 45 -21.292 5.478 -12.152 1.00 42.10 H new ATOM 0 HB2 TYR A 45 -21.474 4.173 -9.957 1.00 34.31 H new ATOM 0 HB3 TYR A 45 -21.141 5.889 -9.829 1.00 34.31 H new ATOM 0 HD1 TYR A 45 -22.742 7.398 -8.813 1.00 14.35 H new ATOM 0 HD2 TYR A 45 -23.751 3.300 -9.399 1.00 20.21 H new ATOM 0 HE1 TYR A 45 -24.692 7.670 -7.344 1.00 10.11 H new ATOM 0 HE2 TYR A 45 -25.706 3.570 -7.939 1.00 25.54 H new ATOM 0 HH TYR A 45 -26.889 4.935 -6.667 1.00 2.25 H new ATOM 702 N ASP A 46 -22.182 3.303 -12.922 1.00 32.11 N ATOM 703 CA ASP A 46 -22.722 2.076 -13.494 1.00 22.14 C ATOM 704 C ASP A 46 -22.751 0.958 -12.456 1.00 62.51 C ATOM 705 O ASP A 46 -21.726 0.619 -11.865 1.00 34.35 O ATOM 706 CB ASP A 46 -21.890 1.643 -14.703 1.00 13.44 C ATOM 707 CG ASP A 46 -22.342 2.313 -15.986 1.00 75.02 C ATOM 708 OD1 ASP A 46 -22.840 1.602 -16.884 1.00 21.21 O ATOM 709 OD2 ASP A 46 -22.198 3.549 -16.092 1.00 71.21 O1- ATOM 0 H ASP A 46 -21.215 3.499 -13.180 1.00 32.11 H new ATOM 0 HA ASP A 46 -23.744 2.274 -13.817 1.00 22.14 H new ATOM 0 HB2 ASP A 46 -20.841 1.880 -14.523 1.00 13.44 H new ATOM 0 HB3 ASP A 46 -21.957 0.561 -14.818 1.00 13.44 H new ATOM 714 N ASP A 47 -23.932 0.390 -12.239 1.00 64.12 N ATOM 715 CA ASP A 47 -24.096 -0.689 -11.272 1.00 34.13 C ATOM 716 C ASP A 47 -23.313 -1.925 -11.701 1.00 51.31 C ATOM 717 O ASP A 47 -22.946 -2.758 -10.872 1.00 32.42 O ATOM 718 CB ASP A 47 -25.576 -1.038 -11.111 1.00 13.34 C ATOM 719 CG ASP A 47 -25.879 -1.671 -9.767 1.00 25.23 C ATOM 720 OD1 ASP A 47 -25.266 -1.253 -8.762 1.00 22.50 O ATOM 721 OD2 ASP A 47 -26.729 -2.584 -9.719 1.00 33.41 O1- ATOM 0 H ASP A 47 -24.790 0.659 -12.720 1.00 64.12 H new ATOM 0 HA ASP A 47 -23.705 -0.348 -10.313 1.00 34.13 H new ATOM 0 HB2 ASP A 47 -26.174 -0.134 -11.227 1.00 13.34 H new ATOM 0 HB3 ASP A 47 -25.874 -1.721 -11.906 1.00 13.34 H new ATOM 726 N ALA A 48 -23.060 -2.039 -13.000 1.00 3.34 N ATOM 727 CA ALA A 48 -22.320 -3.173 -13.539 1.00 34.15 C ATOM 728 C ALA A 48 -21.007 -3.378 -12.791 1.00 2.20 C ATOM 729 O ALA A 48 -20.880 -4.291 -11.975 1.00 13.04 O ATOM 730 CB ALA A 48 -22.057 -2.975 -15.024 1.00 54.35 C ATOM 0 H ALA A 48 -23.357 -1.359 -13.700 1.00 3.34 H new ATOM 0 HA ALA A 48 -22.928 -4.068 -13.405 1.00 34.15 H new ATOM 0 HB1 ALA A 48 -21.504 -3.830 -15.413 1.00 54.35 H new ATOM 0 HB2 ALA A 48 -23.006 -2.886 -15.553 1.00 54.35 H new ATOM 0 HB3 ALA A 48 -21.473 -2.067 -15.172 1.00 54.35 H new ATOM 736 N THR A 49 -20.030 -2.520 -13.074 1.00 23.03 N ATOM 737 CA THR A 49 -18.726 -2.608 -12.429 1.00 44.42 C ATOM 738 C THR A 49 -18.308 -1.260 -11.850 1.00 24.42 C ATOM 739 O THR A 49 -17.130 -0.902 -11.875 1.00 72.25 O ATOM 740 CB THR A 49 -17.645 -3.090 -13.414 1.00 65.43 C ATOM 741 OG1 THR A 49 -17.353 -2.059 -14.364 1.00 3.21 O ATOM 742 CG2 THR A 49 -18.096 -4.346 -14.142 1.00 35.54 C ATOM 0 H THR A 49 -20.118 -1.757 -13.745 1.00 23.03 H new ATOM 0 HA THR A 49 -18.820 -3.334 -11.621 1.00 44.42 H new ATOM 0 HB THR A 49 -16.745 -3.324 -12.845 1.00 65.43 H new ATOM 0 HG1 THR A 49 -16.663 -2.373 -14.986 1.00 3.21 H new ATOM 0 HG21 THR A 49 -17.315 -4.667 -14.832 1.00 35.54 H new ATOM 0 HG22 THR A 49 -18.288 -5.138 -13.417 1.00 35.54 H new ATOM 0 HG23 THR A 49 -19.009 -4.136 -14.699 1.00 35.54 H new ATOM 750 N LYS A 50 -19.279 -0.517 -11.331 1.00 22.21 N ATOM 751 CA LYS A 50 -19.012 0.790 -10.744 1.00 54.01 C ATOM 752 C LYS A 50 -18.224 1.670 -11.710 1.00 13.24 C ATOM 753 O LYS A 50 -17.165 2.196 -11.365 1.00 60.42 O ATOM 754 CB LYS A 50 -18.237 0.635 -9.433 1.00 74.11 C ATOM 755 CG LYS A 50 -19.114 0.261 -8.250 1.00 70.41 C ATOM 756 CD LYS A 50 -19.576 -1.184 -8.333 1.00 60.23 C ATOM 757 CE LYS A 50 -20.986 -1.287 -8.893 1.00 12.31 C ATOM 758 NZ LYS A 50 -22.017 -1.142 -7.829 1.00 22.44 N1+ ATOM 0 H LYS A 50 -20.259 -0.798 -11.305 1.00 22.21 H new ATOM 0 HA LYS A 50 -19.969 1.270 -10.540 1.00 54.01 H new ATOM 0 HB2 LYS A 50 -17.470 -0.129 -9.562 1.00 74.11 H new ATOM 0 HB3 LYS A 50 -17.722 1.570 -9.212 1.00 74.11 H new ATOM 0 HG2 LYS A 50 -18.561 0.414 -7.323 1.00 70.41 H new ATOM 0 HG3 LYS A 50 -19.982 0.920 -8.216 1.00 70.41 H new ATOM 0 HD2 LYS A 50 -18.891 -1.751 -8.963 1.00 60.23 H new ATOM 0 HD3 LYS A 50 -19.543 -1.635 -7.341 1.00 60.23 H new ATOM 0 HE2 LYS A 50 -21.134 -0.516 -9.649 1.00 12.31 H new ATOM 0 HE3 LYS A 50 -21.110 -2.249 -9.390 1.00 12.31 H new ATOM 0 HZ1 LYS A 50 -22.964 -1.150 -8.260 1.00 22.44 H new ATOM 0 HZ2 LYS A 50 -21.936 -1.931 -7.157 1.00 22.44 H new ATOM 0 HZ3 LYS A 50 -21.873 -0.243 -7.326 1.00 22.44 H new ATOM 772 N THR A 51 -18.747 1.826 -12.922 1.00 5.13 N ATOM 773 CA THR A 51 -18.094 2.642 -13.938 1.00 62.03 C ATOM 774 C THR A 51 -18.766 4.004 -14.066 1.00 61.41 C ATOM 775 O THR A 51 -19.946 4.096 -14.405 1.00 75.14 O ATOM 776 CB THR A 51 -18.107 1.945 -15.311 1.00 12.24 C ATOM 777 OG1 THR A 51 -17.467 0.668 -15.220 1.00 41.30 O ATOM 778 CG2 THR A 51 -17.403 2.797 -16.357 1.00 45.45 C ATOM 0 H THR A 51 -19.622 1.397 -13.224 1.00 5.13 H new ATOM 0 HA THR A 51 -17.061 2.779 -13.617 1.00 62.03 H new ATOM 0 HB THR A 51 -19.145 1.809 -15.614 1.00 12.24 H new ATOM 0 HG1 THR A 51 -18.056 0.039 -14.753 1.00 41.30 H new ATOM 0 HG21 THR A 51 -17.425 2.284 -17.319 1.00 45.45 H new ATOM 0 HG22 THR A 51 -17.911 3.757 -16.446 1.00 45.45 H new ATOM 0 HG23 THR A 51 -16.368 2.961 -16.056 1.00 45.45 H new ATOM 786 N PHE A 52 -18.008 5.060 -13.792 1.00 75.33 N ATOM 787 CA PHE A 52 -18.531 6.419 -13.876 1.00 62.31 C ATOM 788 C PHE A 52 -18.499 6.926 -15.314 1.00 33.05 C ATOM 789 O PHE A 52 -17.435 7.038 -15.923 1.00 14.21 O ATOM 790 CB PHE A 52 -17.724 7.356 -12.974 1.00 44.53 C ATOM 791 CG PHE A 52 -18.480 8.583 -12.554 1.00 0.11 C ATOM 792 CD1 PHE A 52 -19.376 8.533 -11.498 1.00 32.13 C ATOM 793 CD2 PHE A 52 -18.296 9.787 -13.215 1.00 52.53 C ATOM 794 CE1 PHE A 52 -20.073 9.661 -11.108 1.00 70.23 C ATOM 795 CE2 PHE A 52 -18.990 10.918 -12.829 1.00 42.45 C ATOM 796 CZ PHE A 52 -19.881 10.854 -11.776 1.00 22.23 C ATOM 0 H PHE A 52 -17.030 5.001 -13.510 1.00 75.33 H new ATOM 0 HA PHE A 52 -19.567 6.404 -13.538 1.00 62.31 H new ATOM 0 HB2 PHE A 52 -17.411 6.810 -12.084 1.00 44.53 H new ATOM 0 HB3 PHE A 52 -16.817 7.659 -13.497 1.00 44.53 H new ATOM 0 HD1 PHE A 52 -19.531 7.602 -10.974 1.00 32.13 H new ATOM 0 HD2 PHE A 52 -17.602 9.842 -14.041 1.00 52.53 H new ATOM 0 HE1 PHE A 52 -20.767 9.609 -10.282 1.00 70.23 H new ATOM 0 HE2 PHE A 52 -18.836 11.851 -13.350 1.00 42.45 H new ATOM 0 HZ PHE A 52 -20.427 11.736 -11.475 1.00 22.23 H new ATOM 806 N THR A 53 -19.676 7.231 -15.854 1.00 44.51 N ATOM 807 CA THR A 53 -19.784 7.725 -17.221 1.00 4.44 C ATOM 808 C THR A 53 -20.480 9.080 -17.263 1.00 31.34 C ATOM 809 O THR A 53 -21.391 9.345 -16.477 1.00 4.23 O ATOM 810 CB THR A 53 -20.555 6.737 -18.115 1.00 54.11 C ATOM 811 OG1 THR A 53 -20.302 5.392 -17.692 1.00 65.42 O ATOM 812 CG2 THR A 53 -20.152 6.898 -19.574 1.00 60.43 C ATOM 0 H THR A 53 -20.567 7.144 -15.365 1.00 44.51 H new ATOM 0 HA THR A 53 -18.768 7.830 -17.600 1.00 4.44 H new ATOM 0 HB THR A 53 -21.619 6.953 -18.022 1.00 54.11 H new ATOM 0 HG1 THR A 53 -21.079 5.052 -17.201 1.00 65.42 H new ATOM 0 HG21 THR A 53 -20.710 6.189 -20.186 1.00 60.43 H new ATOM 0 HG22 THR A 53 -20.373 7.914 -19.902 1.00 60.43 H new ATOM 0 HG23 THR A 53 -19.084 6.706 -19.680 1.00 60.43 H new ATOM 820 N ILE A 54 -20.047 9.935 -18.183 1.00 75.01 N ATOM 821 CA ILE A 54 -20.631 11.262 -18.328 1.00 65.32 C ATOM 822 C ILE A 54 -21.134 11.491 -19.749 1.00 75.20 C ATOM 823 O ILE A 54 -20.365 11.845 -20.643 1.00 23.01 O ATOM 824 CB ILE A 54 -19.618 12.366 -17.970 1.00 70.24 C ATOM 825 CG1 ILE A 54 -19.113 12.181 -16.538 1.00 13.34 C ATOM 826 CG2 ILE A 54 -20.247 13.740 -18.144 1.00 72.34 C ATOM 827 CD1 ILE A 54 -17.998 13.131 -16.163 1.00 12.11 C ATOM 0 H ILE A 54 -19.293 9.732 -18.840 1.00 75.01 H new ATOM 0 HA ILE A 54 -21.471 11.313 -17.636 1.00 65.32 H new ATOM 0 HB ILE A 54 -18.767 12.291 -18.647 1.00 70.24 H new ATOM 0 HG12 ILE A 54 -19.945 12.319 -15.847 1.00 13.34 H new ATOM 0 HG13 ILE A 54 -18.763 11.156 -16.414 1.00 13.34 H new ATOM 0 HG21 ILE A 54 -19.518 14.509 -17.887 1.00 72.34 H new ATOM 0 HG22 ILE A 54 -20.560 13.868 -19.180 1.00 72.34 H new ATOM 0 HG23 ILE A 54 -21.114 13.829 -17.490 1.00 72.34 H new ATOM 0 HD11 ILE A 54 -17.690 12.943 -15.135 1.00 12.11 H new ATOM 0 HD12 ILE A 54 -17.150 12.977 -16.830 1.00 12.11 H new ATOM 0 HD13 ILE A 54 -18.350 14.159 -16.254 1.00 12.11 H new ATOM 839 N THR A 55 -22.432 11.285 -19.952 1.00 63.33 N ATOM 840 CA THR A 55 -23.039 11.469 -21.265 1.00 22.45 C ATOM 841 C THR A 55 -23.281 12.946 -21.556 1.00 22.32 C ATOM 842 O THR A 55 -24.260 13.527 -21.089 1.00 1.22 O ATOM 843 CB THR A 55 -24.373 10.709 -21.378 1.00 44.25 C ATOM 844 OG1 THR A 55 -24.331 9.523 -20.576 1.00 21.34 O ATOM 845 CG2 THR A 55 -24.666 10.339 -22.825 1.00 31.54 C ATOM 0 H THR A 55 -23.083 10.991 -19.224 1.00 63.33 H new ATOM 0 HA THR A 55 -22.338 11.068 -21.997 1.00 22.45 H new ATOM 0 HB THR A 55 -25.168 11.362 -21.019 1.00 44.25 H new ATOM 0 HG1 THR A 55 -25.184 9.046 -20.652 1.00 21.34 H new ATOM 0 HG21 THR A 55 -25.614 9.803 -22.879 1.00 31.54 H new ATOM 0 HG22 THR A 55 -24.727 11.246 -23.427 1.00 31.54 H new ATOM 0 HG23 THR A 55 -23.867 9.703 -23.207 1.00 31.54 H new ATOM 853 N GLU A 56 -22.385 13.546 -22.334 1.00 43.31 N ATOM 854 CA GLU A 56 -22.503 14.955 -22.687 1.00 5.13 C ATOM 855 C GLU A 56 -23.569 15.160 -23.758 1.00 2.24 C ATOM 856 O GLU A 56 -23.753 16.267 -24.262 1.00 43.14 O ATOM 857 CB GLU A 56 -21.159 15.495 -23.180 1.00 72.24 C ATOM 858 CG GLU A 56 -20.154 15.735 -22.067 1.00 20.14 C ATOM 859 CD GLU A 56 -19.121 16.784 -22.430 1.00 52.32 C ATOM 860 OE1 GLU A 56 -18.170 16.451 -23.167 1.00 72.23 O ATOM 861 OE2 GLU A 56 -19.263 17.939 -21.976 1.00 35.02 O1- ATOM 0 H GLU A 56 -21.570 13.078 -22.731 1.00 43.31 H new ATOM 0 HA GLU A 56 -22.801 15.503 -21.793 1.00 5.13 H new ATOM 0 HB2 GLU A 56 -20.735 14.791 -23.896 1.00 72.24 H new ATOM 0 HB3 GLU A 56 -21.327 16.430 -23.714 1.00 72.24 H new ATOM 0 HG2 GLU A 56 -20.683 16.047 -21.166 1.00 20.14 H new ATOM 0 HG3 GLU A 56 -19.648 14.799 -21.831 1.00 20.14 H new