USER MOD reduce.3.24.130724 H: found=0, std=0, add=427, rem=0, adj=16 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= 1.09 USER MOD Set 1.2: A 51 THR OG1 : rot 78:sc= 1.18 USER MOD Set 2.1: A 4 LYS NZ :NH3+ -165:sc=0.000902 (180deg=0) USER MOD Set 2.2: A 17 THR OG1 : rot 140:sc= -0.527 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -150:sc= 0.833 (180deg=-0.512) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -0.0645 K(o=-0.065,f=-1.9!) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.113 USER MOD Single : A 18 THR OG1 : rot 180:sc= -0.226 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ -111:sc= 0.0306 (180deg=-0.317) USER MOD Single : A 32 GLN : amide:sc= -0.291 X(o=-0.29,f=-0.08) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc=-0.00193 X(o=-0.0019,f=0) USER MOD Single : A 37 ASN : amide:sc= -0.0814 K(o=-0.081,f=-0.76) USER MOD Single : A 44 THR OG1 : rot 180:sc= -0.613 USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 136:sc= 0.0425 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -12.334 -2.255 -4.783 1.00 15.35 N ATOM 2 CA MET A 1 -13.289 -1.696 -5.734 1.00 64.15 C ATOM 3 C MET A 1 -12.656 -0.568 -6.541 1.00 23.20 C ATOM 4 O MET A 1 -12.405 0.518 -6.020 1.00 10.33 O ATOM 5 CB MET A 1 -14.529 -1.180 -5.000 1.00 30.42 C ATOM 6 CG MET A 1 -15.236 -2.246 -4.179 1.00 51.25 C ATOM 7 SD MET A 1 -16.415 -3.204 -5.150 1.00 5.34 S ATOM 8 CE MET A 1 -17.276 -4.095 -3.856 1.00 31.54 C ATOM 0 H1 MET A 1 -12.550 -3.260 -4.625 1.00 15.35 H new ATOM 0 H2 MET A 1 -11.371 -2.163 -5.164 1.00 15.35 H new ATOM 0 H3 MET A 1 -12.400 -1.741 -3.882 1.00 15.35 H new ATOM 0 HA MET A 1 -13.585 -2.488 -6.421 1.00 64.15 H new ATOM 0 HB2 MET A 1 -14.238 -0.361 -4.343 1.00 30.42 H new ATOM 0 HB3 MET A 1 -15.229 -0.771 -5.729 1.00 30.42 H new ATOM 0 HG2 MET A 1 -14.494 -2.919 -3.749 1.00 51.25 H new ATOM 0 HG3 MET A 1 -15.757 -1.772 -3.347 1.00 51.25 H new ATOM 0 HE1 MET A 1 -18.040 -4.733 -4.300 1.00 31.54 H new ATOM 0 HE2 MET A 1 -16.566 -4.710 -3.303 1.00 31.54 H new ATOM 0 HE3 MET A 1 -17.747 -3.385 -3.176 1.00 31.54 H new ATOM 18 N THR A 2 -12.398 -0.833 -7.819 1.00 31.03 N ATOM 19 CA THR A 2 -11.793 0.159 -8.698 1.00 51.24 C ATOM 20 C THR A 2 -12.842 0.827 -9.578 1.00 42.33 C ATOM 21 O THR A 2 -13.707 0.160 -10.146 1.00 23.34 O ATOM 22 CB THR A 2 -10.711 -0.472 -9.597 1.00 44.04 C ATOM 23 OG1 THR A 2 -11.321 -1.325 -10.571 1.00 33.43 O ATOM 24 CG2 THR A 2 -9.717 -1.270 -8.767 1.00 65.01 C ATOM 0 H THR A 2 -12.599 -1.727 -8.267 1.00 31.03 H new ATOM 0 HA THR A 2 -11.330 0.909 -8.056 1.00 51.24 H new ATOM 0 HB THR A 2 -10.175 0.331 -10.103 1.00 44.04 H new ATOM 0 HG1 THR A 2 -10.628 -1.721 -11.139 1.00 33.43 H new ATOM 0 HG21 THR A 2 -8.963 -1.706 -9.422 1.00 65.01 H new ATOM 0 HG22 THR A 2 -9.234 -0.611 -8.046 1.00 65.01 H new ATOM 0 HG23 THR A 2 -10.241 -2.066 -8.237 1.00 65.01 H new ATOM 32 N PHE A 3 -12.760 2.150 -9.688 1.00 14.21 N ATOM 33 CA PHE A 3 -13.704 2.908 -10.499 1.00 11.03 C ATOM 34 C PHE A 3 -13.020 3.480 -11.738 1.00 1.44 C ATOM 35 O PHE A 3 -11.844 3.840 -11.702 1.00 51.21 O ATOM 36 CB PHE A 3 -14.322 4.041 -9.677 1.00 63.43 C ATOM 37 CG PHE A 3 -15.500 3.609 -8.850 1.00 1.05 C ATOM 38 CD1 PHE A 3 -16.747 4.181 -9.046 1.00 40.25 C ATOM 39 CD2 PHE A 3 -15.360 2.632 -7.879 1.00 64.04 C ATOM 40 CE1 PHE A 3 -17.833 3.785 -8.288 1.00 60.15 C ATOM 41 CE2 PHE A 3 -16.443 2.231 -7.118 1.00 41.21 C ATOM 42 CZ PHE A 3 -17.680 2.810 -7.322 1.00 21.42 C ATOM 0 H PHE A 3 -12.050 2.718 -9.226 1.00 14.21 H new ATOM 0 HA PHE A 3 -14.494 2.229 -10.821 1.00 11.03 H new ATOM 0 HB2 PHE A 3 -13.560 4.459 -9.019 1.00 63.43 H new ATOM 0 HB3 PHE A 3 -14.634 4.839 -10.350 1.00 63.43 H new ATOM 0 HD1 PHE A 3 -16.872 4.945 -9.799 1.00 40.25 H new ATOM 0 HD2 PHE A 3 -14.394 2.178 -7.714 1.00 64.04 H new ATOM 0 HE1 PHE A 3 -18.800 4.238 -8.451 1.00 60.15 H new ATOM 0 HE2 PHE A 3 -16.321 1.466 -6.365 1.00 41.21 H new ATOM 0 HZ PHE A 3 -18.527 2.501 -6.727 1.00 21.42 H new ATOM 52 N LYS A 4 -13.767 3.559 -12.835 1.00 3.25 N ATOM 53 CA LYS A 4 -13.235 4.086 -14.086 1.00 54.54 C ATOM 54 C LYS A 4 -14.108 5.220 -14.613 1.00 41.11 C ATOM 55 O LYS A 4 -15.321 5.065 -14.764 1.00 61.11 O ATOM 56 CB LYS A 4 -13.139 2.974 -15.132 1.00 3.33 C ATOM 57 CG LYS A 4 -12.621 3.448 -16.479 1.00 44.53 C ATOM 58 CD LYS A 4 -12.857 2.410 -17.564 1.00 33.45 C ATOM 59 CE LYS A 4 -11.822 1.298 -17.506 1.00 60.12 C ATOM 60 NZ LYS A 4 -10.624 1.612 -18.332 1.00 34.34 N1+ ATOM 0 H LYS A 4 -14.742 3.265 -12.882 1.00 3.25 H new ATOM 0 HA LYS A 4 -12.237 4.479 -13.891 1.00 54.54 H new ATOM 0 HB2 LYS A 4 -12.483 2.189 -14.756 1.00 3.33 H new ATOM 0 HB3 LYS A 4 -14.124 2.528 -15.268 1.00 3.33 H new ATOM 0 HG2 LYS A 4 -13.115 4.380 -16.752 1.00 44.53 H new ATOM 0 HG3 LYS A 4 -11.555 3.662 -16.405 1.00 44.53 H new ATOM 0 HD2 LYS A 4 -13.855 1.986 -17.452 1.00 33.45 H new ATOM 0 HD3 LYS A 4 -12.822 2.890 -18.542 1.00 33.45 H new ATOM 0 HE2 LYS A 4 -11.518 1.138 -16.471 1.00 60.12 H new ATOM 0 HE3 LYS A 4 -12.269 0.367 -17.854 1.00 60.12 H new ATOM 0 HZ1 LYS A 4 -10.065 0.747 -18.475 1.00 34.34 H new ATOM 0 HZ2 LYS A 4 -10.926 1.985 -19.254 1.00 34.34 H new ATOM 0 HZ3 LYS A 4 -10.043 2.323 -17.844 1.00 34.34 H new ATOM 74 N LEU A 5 -13.485 6.359 -14.894 1.00 1.44 N ATOM 75 CA LEU A 5 -14.206 7.519 -15.407 1.00 1.13 C ATOM 76 C LEU A 5 -14.065 7.621 -16.923 1.00 71.35 C ATOM 77 O LEU A 5 -12.990 7.930 -17.437 1.00 1.22 O ATOM 78 CB LEU A 5 -13.687 8.798 -14.748 1.00 31.14 C ATOM 79 CG LEU A 5 -13.533 8.756 -13.228 1.00 44.21 C ATOM 80 CD1 LEU A 5 -12.145 8.266 -12.845 1.00 25.24 C ATOM 81 CD2 LEU A 5 -13.802 10.127 -12.625 1.00 23.24 C ATOM 0 H LEU A 5 -12.482 6.504 -14.775 1.00 1.44 H new ATOM 0 HA LEU A 5 -15.262 7.396 -15.166 1.00 1.13 H new ATOM 0 HB2 LEU A 5 -12.718 9.040 -15.185 1.00 31.14 H new ATOM 0 HB3 LEU A 5 -14.364 9.614 -15.002 1.00 31.14 H new ATOM 0 HG LEU A 5 -14.266 8.056 -12.828 1.00 44.21 H new ATOM 0 HD11 LEU A 5 -12.054 8.243 -11.759 1.00 25.24 H new ATOM 0 HD12 LEU A 5 -11.990 7.263 -13.244 1.00 25.24 H new ATOM 0 HD13 LEU A 5 -11.394 8.940 -13.258 1.00 25.24 H new ATOM 0 HD21 LEU A 5 -13.688 10.077 -11.542 1.00 23.24 H new ATOM 0 HD22 LEU A 5 -13.094 10.849 -13.032 1.00 23.24 H new ATOM 0 HD23 LEU A 5 -14.818 10.439 -12.868 1.00 23.24 H new ATOM 93 N ILE A 6 -15.159 7.361 -17.631 1.00 24.13 N ATOM 94 CA ILE A 6 -15.158 7.427 -19.088 1.00 62.22 C ATOM 95 C ILE A 6 -16.054 8.555 -19.588 1.00 53.35 C ATOM 96 O ILE A 6 -17.274 8.409 -19.652 1.00 75.11 O ATOM 97 CB ILE A 6 -15.628 6.099 -19.711 1.00 63.11 C ATOM 98 CG1 ILE A 6 -14.770 4.939 -19.201 1.00 32.15 C ATOM 99 CG2 ILE A 6 -15.572 6.178 -21.230 1.00 54.12 C ATOM 100 CD1 ILE A 6 -15.273 3.580 -19.635 1.00 20.03 C ATOM 0 H ILE A 6 -16.056 7.103 -17.220 1.00 24.13 H new ATOM 0 HA ILE A 6 -14.130 7.620 -19.395 1.00 62.22 H new ATOM 0 HB ILE A 6 -16.661 5.920 -19.413 1.00 63.11 H new ATOM 0 HG12 ILE A 6 -13.748 5.070 -19.556 1.00 32.15 H new ATOM 0 HG13 ILE A 6 -14.736 4.974 -18.112 1.00 32.15 H new ATOM 0 HG21 ILE A 6 -15.907 5.232 -21.656 1.00 54.12 H new ATOM 0 HG22 ILE A 6 -16.221 6.982 -21.577 1.00 54.12 H new ATOM 0 HG23 ILE A 6 -14.548 6.376 -21.547 1.00 54.12 H new ATOM 0 HD11 ILE A 6 -14.617 2.805 -19.238 1.00 20.03 H new ATOM 0 HD12 ILE A 6 -16.284 3.428 -19.257 1.00 20.03 H new ATOM 0 HD13 ILE A 6 -15.281 3.526 -20.724 1.00 20.03 H new ATOM 112 N ILE A 7 -15.438 9.679 -19.942 1.00 30.14 N ATOM 113 CA ILE A 7 -16.179 10.830 -20.438 1.00 34.51 C ATOM 114 C ILE A 7 -16.526 10.666 -21.914 1.00 52.33 C ATOM 115 O ILE A 7 -15.651 10.714 -22.777 1.00 72.34 O ATOM 116 CB ILE A 7 -15.384 12.135 -20.251 1.00 62.11 C ATOM 117 CG1 ILE A 7 -14.993 12.315 -18.783 1.00 32.31 C ATOM 118 CG2 ILE A 7 -16.196 13.326 -20.738 1.00 14.31 C ATOM 119 CD1 ILE A 7 -13.662 11.688 -18.432 1.00 75.32 C ATOM 0 H ILE A 7 -14.428 9.816 -19.894 1.00 30.14 H new ATOM 0 HA ILE A 7 -17.098 10.888 -19.855 1.00 34.51 H new ATOM 0 HB ILE A 7 -14.472 12.074 -20.845 1.00 62.11 H new ATOM 0 HG12 ILE A 7 -14.956 13.380 -18.553 1.00 32.31 H new ATOM 0 HG13 ILE A 7 -15.768 11.880 -18.153 1.00 32.31 H new ATOM 0 HG21 ILE A 7 -15.620 14.241 -20.599 1.00 14.31 H new ATOM 0 HG22 ILE A 7 -16.428 13.200 -21.796 1.00 14.31 H new ATOM 0 HG23 ILE A 7 -17.123 13.391 -20.169 1.00 14.31 H new ATOM 0 HD11 ILE A 7 -13.449 11.854 -17.376 1.00 75.32 H new ATOM 0 HD12 ILE A 7 -13.701 10.617 -18.630 1.00 75.32 H new ATOM 0 HD13 ILE A 7 -12.876 12.140 -19.037 1.00 75.32 H new ATOM 131 N ASN A 8 -17.811 10.475 -22.198 1.00 40.13 N ATOM 132 CA ASN A 8 -18.274 10.305 -23.570 1.00 12.04 C ATOM 133 C ASN A 8 -18.352 11.649 -24.287 1.00 11.01 C ATOM 134 O ASN A 8 -19.407 12.281 -24.332 1.00 0.32 O ATOM 135 CB ASN A 8 -19.644 9.626 -23.587 1.00 61.05 C ATOM 136 CG ASN A 8 -19.945 8.963 -24.918 1.00 42.52 C ATOM 137 OD1 ASN A 8 -19.552 9.460 -25.974 1.00 24.41 O ATOM 138 ND2 ASN A 8 -20.645 7.836 -24.873 1.00 64.13 N ATOM 0 H ASN A 8 -18.550 10.434 -21.496 1.00 40.13 H new ATOM 0 HA ASN A 8 -17.556 9.674 -24.094 1.00 12.04 H new ATOM 0 HB2 ASN A 8 -19.686 8.879 -22.794 1.00 61.05 H new ATOM 0 HB3 ASN A 8 -20.415 10.365 -23.370 1.00 61.05 H new ATOM 0 HD21 ASN A 8 -20.878 7.345 -25.736 1.00 64.13 H new ATOM 0 HD22 ASN A 8 -20.950 7.461 -23.975 1.00 64.13 H new ATOM 145 N GLY A 9 -17.226 12.080 -24.850 1.00 55.13 N ATOM 146 CA GLY A 9 -17.188 13.345 -25.559 1.00 54.33 C ATOM 147 C GLY A 9 -16.581 13.217 -26.941 1.00 12.13 C ATOM 148 O GLY A 9 -15.557 12.559 -27.120 1.00 31.02 O ATOM 0 H GLY A 9 -16.340 11.575 -24.827 1.00 55.13 H new ATOM 0 HA2 GLY A 9 -18.200 13.740 -25.645 1.00 54.33 H new ATOM 0 HA3 GLY A 9 -16.613 14.066 -24.978 1.00 54.33 H new ATOM 152 N LYS A 10 -17.215 13.847 -27.925 1.00 45.12 N ATOM 153 CA LYS A 10 -16.732 13.802 -29.300 1.00 44.22 C ATOM 154 C LYS A 10 -15.392 14.518 -29.431 1.00 23.05 C ATOM 155 O LYS A 10 -14.525 14.102 -30.201 1.00 25.41 O ATOM 156 CB LYS A 10 -17.756 14.437 -30.243 1.00 31.12 C ATOM 157 CG LYS A 10 -17.657 13.938 -31.675 1.00 10.22 C ATOM 158 CD LYS A 10 -19.007 13.969 -32.370 1.00 41.21 C ATOM 159 CE LYS A 10 -19.916 12.855 -31.873 1.00 15.11 C ATOM 160 NZ LYS A 10 -21.355 13.182 -32.074 1.00 12.24 N1+ ATOM 0 H LYS A 10 -18.065 14.395 -27.795 1.00 45.12 H new ATOM 0 HA LYS A 10 -16.593 12.756 -29.575 1.00 44.22 H new ATOM 0 HB2 LYS A 10 -18.759 14.236 -29.866 1.00 31.12 H new ATOM 0 HB3 LYS A 10 -17.623 15.519 -30.234 1.00 31.12 H new ATOM 0 HG2 LYS A 10 -16.948 14.554 -32.228 1.00 10.22 H new ATOM 0 HG3 LYS A 10 -17.267 12.920 -31.681 1.00 10.22 H new ATOM 0 HD2 LYS A 10 -19.484 14.934 -32.197 1.00 41.21 H new ATOM 0 HD3 LYS A 10 -18.866 13.872 -33.446 1.00 41.21 H new ATOM 0 HE2 LYS A 10 -19.677 11.930 -32.398 1.00 15.11 H new ATOM 0 HE3 LYS A 10 -19.728 12.678 -30.814 1.00 15.11 H new ATOM 0 HZ1 LYS A 10 -21.941 12.398 -31.723 1.00 12.24 H new ATOM 0 HZ2 LYS A 10 -21.590 14.051 -31.553 1.00 12.24 H new ATOM 0 HZ3 LYS A 10 -21.540 13.326 -33.087 1.00 12.24 H new ATOM 174 N THR A 11 -15.226 15.598 -28.673 1.00 4.01 N ATOM 175 CA THR A 11 -13.992 16.371 -28.704 1.00 71.41 C ATOM 176 C THR A 11 -13.073 15.985 -27.550 1.00 70.40 C ATOM 177 O THR A 11 -11.853 15.925 -27.709 1.00 41.44 O ATOM 178 CB THR A 11 -14.275 17.884 -28.635 1.00 75.24 C ATOM 179 OG1 THR A 11 -15.192 18.258 -29.670 1.00 62.30 O ATOM 180 CG2 THR A 11 -12.988 18.682 -28.778 1.00 75.13 C ATOM 0 H THR A 11 -15.932 15.957 -28.030 1.00 4.01 H new ATOM 0 HA THR A 11 -13.500 16.143 -29.650 1.00 71.41 H new ATOM 0 HB THR A 11 -14.715 18.106 -27.663 1.00 75.24 H new ATOM 0 HG1 THR A 11 -15.368 19.221 -29.619 1.00 62.30 H new ATOM 0 HG21 THR A 11 -13.213 19.747 -28.726 1.00 75.13 H new ATOM 0 HG22 THR A 11 -12.304 18.416 -27.972 1.00 75.13 H new ATOM 0 HG23 THR A 11 -12.524 18.455 -29.738 1.00 75.13 H new ATOM 188 N LEU A 12 -13.665 15.723 -26.390 1.00 10.53 N ATOM 189 CA LEU A 12 -12.898 15.342 -25.209 1.00 24.45 C ATOM 190 C LEU A 12 -13.187 13.897 -24.816 1.00 20.43 C ATOM 191 O LEU A 12 -14.328 13.440 -24.883 1.00 60.15 O ATOM 192 CB LEU A 12 -13.223 16.275 -24.042 1.00 64.24 C ATOM 193 CG LEU A 12 -12.464 16.015 -22.741 1.00 74.53 C ATOM 194 CD1 LEU A 12 -12.285 17.306 -21.958 1.00 13.05 C ATOM 195 CD2 LEU A 12 -13.188 14.974 -21.899 1.00 70.04 C ATOM 0 H LEU A 12 -14.673 15.767 -26.242 1.00 10.53 H new ATOM 0 HA LEU A 12 -11.839 15.429 -25.450 1.00 24.45 H new ATOM 0 HB2 LEU A 12 -13.024 17.300 -24.356 1.00 64.24 H new ATOM 0 HB3 LEU A 12 -14.291 16.207 -23.835 1.00 64.24 H new ATOM 0 HG LEU A 12 -11.477 15.628 -22.992 1.00 74.53 H new ATOM 0 HD11 LEU A 12 -11.743 17.100 -21.035 1.00 13.05 H new ATOM 0 HD12 LEU A 12 -11.722 18.020 -22.558 1.00 13.05 H new ATOM 0 HD13 LEU A 12 -13.262 17.725 -21.718 1.00 13.05 H new ATOM 0 HD21 LEU A 12 -12.633 14.802 -20.977 1.00 70.04 H new ATOM 0 HD22 LEU A 12 -14.189 15.333 -21.659 1.00 70.04 H new ATOM 0 HD23 LEU A 12 -13.261 14.041 -22.458 1.00 70.04 H new ATOM 207 N LYS A 13 -12.146 13.182 -24.403 1.00 54.31 N ATOM 208 CA LYS A 13 -12.286 11.790 -23.995 1.00 1.32 C ATOM 209 C LYS A 13 -11.272 11.435 -22.913 1.00 1.23 C ATOM 210 O LYS A 13 -10.078 11.310 -23.183 1.00 52.21 O ATOM 211 CB LYS A 13 -12.107 10.863 -25.200 1.00 51.43 C ATOM 212 CG LYS A 13 -12.718 9.487 -25.004 1.00 3.42 C ATOM 213 CD LYS A 13 -14.220 9.505 -25.234 1.00 73.01 C ATOM 214 CE LYS A 13 -14.562 9.282 -26.700 1.00 63.41 C ATOM 215 NZ LYS A 13 -14.668 7.835 -27.031 1.00 44.44 N1+ ATOM 0 H LYS A 13 -11.195 13.545 -24.342 1.00 54.31 H new ATOM 0 HA LYS A 13 -13.288 11.657 -23.587 1.00 1.32 H new ATOM 0 HB2 LYS A 13 -12.556 11.329 -26.077 1.00 51.43 H new ATOM 0 HB3 LYS A 13 -11.043 10.753 -25.408 1.00 51.43 H new ATOM 0 HG2 LYS A 13 -12.252 8.780 -25.691 1.00 3.42 H new ATOM 0 HG3 LYS A 13 -12.508 9.135 -23.994 1.00 3.42 H new ATOM 0 HD2 LYS A 13 -14.691 8.732 -24.628 1.00 73.01 H new ATOM 0 HD3 LYS A 13 -14.628 10.461 -24.905 1.00 73.01 H new ATOM 0 HE2 LYS A 13 -15.505 9.778 -26.932 1.00 63.41 H new ATOM 0 HE3 LYS A 13 -13.797 9.742 -27.325 1.00 63.41 H new ATOM 0 HZ1 LYS A 13 -14.902 7.726 -28.038 1.00 44.44 H new ATOM 0 HZ2 LYS A 13 -13.761 7.366 -26.833 1.00 44.44 H new ATOM 0 HZ3 LYS A 13 -15.415 7.400 -26.453 1.00 44.44 H new ATOM 229 N GLY A 14 -11.755 11.273 -21.684 1.00 54.42 N ATOM 230 CA GLY A 14 -10.878 10.932 -20.580 1.00 2.12 C ATOM 231 C GLY A 14 -11.098 9.519 -20.079 1.00 75.42 C ATOM 232 O GLY A 14 -12.237 9.085 -19.908 1.00 63.11 O ATOM 0 H GLY A 14 -12.739 11.372 -21.434 1.00 54.42 H new ATOM 0 HA2 GLY A 14 -9.841 11.045 -20.896 1.00 2.12 H new ATOM 0 HA3 GLY A 14 -11.040 11.634 -19.762 1.00 2.12 H new ATOM 236 N GLU A 15 -10.006 8.798 -19.843 1.00 72.23 N ATOM 237 CA GLU A 15 -10.087 7.424 -19.361 1.00 3.51 C ATOM 238 C GLU A 15 -9.011 7.152 -18.313 1.00 1.22 C ATOM 239 O GLU A 15 -7.831 7.424 -18.533 1.00 65.14 O ATOM 240 CB GLU A 15 -9.941 6.442 -20.525 1.00 14.14 C ATOM 241 CG GLU A 15 -10.242 5.002 -20.147 1.00 35.14 C ATOM 242 CD GLU A 15 -10.704 4.173 -21.331 1.00 55.32 C ATOM 243 OE1 GLU A 15 -10.391 2.965 -21.365 1.00 22.32 O ATOM 244 OE2 GLU A 15 -11.377 4.733 -22.221 1.00 15.31 O1- ATOM 0 H GLU A 15 -9.055 9.142 -19.978 1.00 72.23 H new ATOM 0 HA GLU A 15 -11.064 7.285 -18.899 1.00 3.51 H new ATOM 0 HB2 GLU A 15 -10.610 6.745 -21.331 1.00 14.14 H new ATOM 0 HB3 GLU A 15 -8.925 6.502 -20.915 1.00 14.14 H new ATOM 0 HG2 GLU A 15 -9.349 4.549 -19.717 1.00 35.14 H new ATOM 0 HG3 GLU A 15 -11.011 4.986 -19.375 1.00 35.14 H new ATOM 251 N THR A 16 -9.429 6.613 -17.171 1.00 21.54 N ATOM 252 CA THR A 16 -8.504 6.306 -16.088 1.00 1.20 C ATOM 253 C THR A 16 -9.160 5.412 -15.042 1.00 52.23 C ATOM 254 O THR A 16 -10.383 5.400 -14.899 1.00 32.01 O ATOM 255 CB THR A 16 -7.993 7.588 -15.404 1.00 21.41 C ATOM 256 OG1 THR A 16 -7.282 7.254 -14.206 1.00 33.41 O ATOM 257 CG2 THR A 16 -9.147 8.522 -15.073 1.00 3.32 C ATOM 0 H THR A 16 -10.402 6.380 -16.973 1.00 21.54 H new ATOM 0 HA THR A 16 -7.659 5.780 -16.534 1.00 1.20 H new ATOM 0 HB THR A 16 -7.321 8.099 -16.094 1.00 21.41 H new ATOM 0 HG1 THR A 16 -6.959 8.074 -13.778 1.00 33.41 H new ATOM 0 HG21 THR A 16 -8.761 9.420 -14.591 1.00 3.32 H new ATOM 0 HG22 THR A 16 -9.667 8.798 -15.991 1.00 3.32 H new ATOM 0 HG23 THR A 16 -9.841 8.018 -14.400 1.00 3.32 H new ATOM 265 N THR A 17 -8.340 4.665 -14.310 1.00 42.53 N ATOM 266 CA THR A 17 -8.841 3.768 -13.276 1.00 1.45 C ATOM 267 C THR A 17 -7.806 3.565 -12.176 1.00 74.25 C ATOM 268 O THR A 17 -6.604 3.524 -12.439 1.00 42.51 O ATOM 269 CB THR A 17 -9.227 2.396 -13.862 1.00 43.21 C ATOM 270 OG1 THR A 17 -9.889 2.569 -15.120 1.00 52.43 O ATOM 271 CG2 THR A 17 -10.133 1.636 -12.905 1.00 13.34 C ATOM 0 H THR A 17 -7.325 4.663 -14.414 1.00 42.53 H new ATOM 0 HA THR A 17 -9.729 4.237 -12.853 1.00 1.45 H new ATOM 0 HB THR A 17 -8.315 1.818 -14.010 1.00 43.21 H new ATOM 0 HG1 THR A 17 -9.585 1.880 -15.747 1.00 52.43 H new ATOM 0 HG21 THR A 17 -10.393 0.671 -13.339 1.00 13.34 H new ATOM 0 HG22 THR A 17 -9.614 1.481 -11.959 1.00 13.34 H new ATOM 0 HG23 THR A 17 -11.042 2.212 -12.730 1.00 13.34 H new ATOM 279 N THR A 18 -8.280 3.436 -10.940 1.00 40.42 N ATOM 280 CA THR A 18 -7.396 3.238 -9.798 1.00 72.45 C ATOM 281 C THR A 18 -8.164 2.705 -8.594 1.00 70.13 C ATOM 282 O THR A 18 -9.390 2.796 -8.538 1.00 43.25 O ATOM 283 CB THR A 18 -6.687 4.547 -9.403 1.00 73.30 C ATOM 284 OG1 THR A 18 -5.878 4.334 -8.242 1.00 32.51 O ATOM 285 CG2 THR A 18 -7.700 5.648 -9.126 1.00 71.22 C ATOM 0 H THR A 18 -9.272 3.465 -10.705 1.00 40.42 H new ATOM 0 HA THR A 18 -6.648 2.506 -10.101 1.00 72.45 H new ATOM 0 HB THR A 18 -6.054 4.857 -10.234 1.00 73.30 H new ATOM 0 HG1 THR A 18 -5.429 5.170 -7.998 1.00 32.51 H new ATOM 0 HG21 THR A 18 -7.176 6.563 -8.849 1.00 71.22 H new ATOM 0 HG22 THR A 18 -8.296 5.828 -10.021 1.00 71.22 H new ATOM 0 HG23 THR A 18 -8.355 5.343 -8.309 1.00 71.22 H new ATOM 293 N GLU A 19 -7.435 2.148 -7.633 1.00 13.01 N ATOM 294 CA GLU A 19 -8.049 1.600 -6.429 1.00 53.14 C ATOM 295 C GLU A 19 -8.230 2.683 -5.369 1.00 63.34 C ATOM 296 O GLU A 19 -7.514 3.685 -5.361 1.00 14.04 O ATOM 297 CB GLU A 19 -7.197 0.460 -5.869 1.00 12.24 C ATOM 298 CG GLU A 19 -7.996 -0.572 -5.092 1.00 52.52 C ATOM 299 CD GLU A 19 -8.474 -1.718 -5.963 1.00 43.01 C ATOM 300 OE1 GLU A 19 -9.643 -2.131 -5.811 1.00 34.33 O ATOM 301 OE2 GLU A 19 -7.680 -2.202 -6.796 1.00 40.31 O1- ATOM 0 H GLU A 19 -6.419 2.064 -7.664 1.00 13.01 H new ATOM 0 HA GLU A 19 -9.031 1.211 -6.698 1.00 53.14 H new ATOM 0 HB2 GLU A 19 -6.682 -0.036 -6.692 1.00 12.24 H new ATOM 0 HB3 GLU A 19 -6.429 0.878 -5.218 1.00 12.24 H new ATOM 0 HG2 GLU A 19 -7.382 -0.967 -4.283 1.00 52.52 H new ATOM 0 HG3 GLU A 19 -8.857 -0.088 -4.631 1.00 52.52 H new ATOM 308 N ALA A 20 -9.191 2.474 -4.476 1.00 73.01 N ATOM 309 CA ALA A 20 -9.465 3.430 -3.410 1.00 24.33 C ATOM 310 C ALA A 20 -9.854 2.717 -2.119 1.00 50.12 C ATOM 311 O ALA A 20 -9.853 1.488 -2.053 1.00 0.24 O ATOM 312 CB ALA A 20 -10.564 4.392 -3.835 1.00 21.43 C ATOM 0 H ALA A 20 -9.793 1.651 -4.469 1.00 73.01 H new ATOM 0 HA ALA A 20 -8.553 3.997 -3.220 1.00 24.33 H new ATOM 0 HB1 ALA A 20 -10.759 5.100 -3.030 1.00 21.43 H new ATOM 0 HB2 ALA A 20 -10.249 4.934 -4.727 1.00 21.43 H new ATOM 0 HB3 ALA A 20 -11.473 3.832 -4.053 1.00 21.43 H new ATOM 318 N VAL A 21 -10.184 3.496 -1.095 1.00 62.00 N ATOM 319 CA VAL A 21 -10.574 2.939 0.195 1.00 60.23 C ATOM 320 C VAL A 21 -11.677 1.899 0.032 1.00 63.31 C ATOM 321 O VAL A 21 -11.562 0.776 0.523 1.00 62.31 O ATOM 322 CB VAL A 21 -11.059 4.039 1.158 1.00 33.45 C ATOM 323 CG1 VAL A 21 -11.492 3.435 2.485 1.00 12.12 C ATOM 324 CG2 VAL A 21 -9.970 5.082 1.367 1.00 32.32 C ATOM 0 H VAL A 21 -10.189 4.515 -1.133 1.00 62.00 H new ATOM 0 HA VAL A 21 -9.688 2.463 0.616 1.00 60.23 H new ATOM 0 HB VAL A 21 -11.923 4.533 0.712 1.00 33.45 H new ATOM 0 HG11 VAL A 21 -11.831 4.228 3.152 1.00 12.12 H new ATOM 0 HG12 VAL A 21 -12.306 2.730 2.316 1.00 12.12 H new ATOM 0 HG13 VAL A 21 -10.650 2.914 2.940 1.00 12.12 H new ATOM 0 HG21 VAL A 21 -10.330 5.852 2.050 1.00 32.32 H new ATOM 0 HG22 VAL A 21 -9.086 4.605 1.791 1.00 32.32 H new ATOM 0 HG23 VAL A 21 -9.714 5.537 0.410 1.00 32.32 H new ATOM 334 N ASP A 22 -12.745 2.281 -0.659 1.00 14.51 N ATOM 335 CA ASP A 22 -13.870 1.380 -0.888 1.00 72.04 C ATOM 336 C ASP A 22 -14.749 1.888 -2.027 1.00 35.04 C ATOM 337 O ASP A 22 -14.458 2.915 -2.637 1.00 35.31 O ATOM 338 CB ASP A 22 -14.701 1.234 0.388 1.00 62.42 C ATOM 339 CG ASP A 22 -15.325 -0.142 0.517 1.00 14.11 C ATOM 340 OD1 ASP A 22 -14.662 -1.045 1.071 1.00 44.22 O ATOM 341 OD2 ASP A 22 -16.476 -0.316 0.066 1.00 52.14 O1- ATOM 0 H ASP A 22 -12.856 3.208 -1.070 1.00 14.51 H new ATOM 0 HA ASP A 22 -13.472 0.404 -1.167 1.00 72.04 H new ATOM 0 HB2 ASP A 22 -14.068 1.426 1.254 1.00 62.42 H new ATOM 0 HB3 ASP A 22 -15.487 1.989 0.395 1.00 62.42 H new ATOM 346 N ALA A 23 -15.823 1.159 -2.308 1.00 2.12 N ATOM 347 CA ALA A 23 -16.745 1.535 -3.372 1.00 14.43 C ATOM 348 C ALA A 23 -17.498 2.812 -3.021 1.00 10.12 C ATOM 349 O ALA A 23 -17.614 3.721 -3.842 1.00 2.51 O ATOM 350 CB ALA A 23 -17.723 0.402 -3.650 1.00 21.14 C ATOM 0 H ALA A 23 -16.076 0.304 -1.813 1.00 2.12 H new ATOM 0 HA ALA A 23 -16.161 1.725 -4.273 1.00 14.43 H new ATOM 0 HB1 ALA A 23 -18.405 0.698 -4.447 1.00 21.14 H new ATOM 0 HB2 ALA A 23 -17.172 -0.488 -3.955 1.00 21.14 H new ATOM 0 HB3 ALA A 23 -18.293 0.184 -2.747 1.00 21.14 H new ATOM 356 N ALA A 24 -18.010 2.874 -1.795 1.00 41.32 N ATOM 357 CA ALA A 24 -18.751 4.042 -1.335 1.00 52.32 C ATOM 358 C ALA A 24 -17.815 5.214 -1.064 1.00 3.04 C ATOM 359 O ALA A 24 -18.230 6.374 -1.091 1.00 1.34 O ATOM 360 CB ALA A 24 -19.549 3.701 -0.086 1.00 11.32 C ATOM 0 H ALA A 24 -17.925 2.129 -1.103 1.00 41.32 H new ATOM 0 HA ALA A 24 -19.442 4.338 -2.125 1.00 52.32 H new ATOM 0 HB1 ALA A 24 -20.098 4.582 0.247 1.00 11.32 H new ATOM 0 HB2 ALA A 24 -20.252 2.899 -0.311 1.00 11.32 H new ATOM 0 HB3 ALA A 24 -18.870 3.377 0.703 1.00 11.32 H new ATOM 366 N THR A 25 -16.548 4.906 -0.800 1.00 70.42 N ATOM 367 CA THR A 25 -15.554 5.935 -0.521 1.00 34.03 C ATOM 368 C THR A 25 -14.964 6.493 -1.811 1.00 61.00 C ATOM 369 O THR A 25 -14.624 7.672 -1.889 1.00 73.14 O ATOM 370 CB THR A 25 -14.413 5.389 0.358 1.00 5.30 C ATOM 371 OG1 THR A 25 -14.916 4.385 1.246 1.00 15.25 O ATOM 372 CG2 THR A 25 -13.767 6.507 1.162 1.00 11.43 C ATOM 0 H THR A 25 -16.187 3.952 -0.774 1.00 70.42 H new ATOM 0 HA THR A 25 -16.067 6.733 0.016 1.00 34.03 H new ATOM 0 HB THR A 25 -13.659 4.950 -0.295 1.00 5.30 H new ATOM 0 HG1 THR A 25 -14.184 4.042 1.800 1.00 15.25 H new ATOM 0 HG21 THR A 25 -12.964 6.097 1.775 1.00 11.43 H new ATOM 0 HG22 THR A 25 -13.359 7.255 0.482 1.00 11.43 H new ATOM 0 HG23 THR A 25 -14.514 6.971 1.806 1.00 11.43 H new ATOM 380 N ALA A 26 -14.846 5.637 -2.821 1.00 54.42 N ATOM 381 CA ALA A 26 -14.300 6.047 -4.109 1.00 12.11 C ATOM 382 C ALA A 26 -15.368 6.706 -4.974 1.00 53.12 C ATOM 383 O ALA A 26 -15.070 7.590 -5.777 1.00 31.01 O ATOM 384 CB ALA A 26 -13.698 4.849 -4.831 1.00 51.23 C ATOM 0 H ALA A 26 -15.121 4.656 -2.772 1.00 54.42 H new ATOM 0 HA ALA A 26 -13.515 6.781 -3.926 1.00 12.11 H new ATOM 0 HB1 ALA A 26 -13.294 5.169 -5.791 1.00 51.23 H new ATOM 0 HB2 ALA A 26 -12.899 4.423 -4.225 1.00 51.23 H new ATOM 0 HB3 ALA A 26 -14.470 4.097 -4.994 1.00 51.23 H new ATOM 390 N GLU A 27 -16.613 6.272 -4.804 1.00 73.04 N ATOM 391 CA GLU A 27 -17.724 6.821 -5.571 1.00 71.40 C ATOM 392 C GLU A 27 -17.990 8.272 -5.182 1.00 11.11 C ATOM 393 O GLU A 27 -18.407 9.083 -6.010 1.00 0.04 O ATOM 394 CB GLU A 27 -18.987 5.983 -5.352 1.00 72.31 C ATOM 395 CG GLU A 27 -19.632 6.200 -3.995 1.00 42.04 C ATOM 396 CD GLU A 27 -20.912 5.405 -3.823 1.00 71.33 C ATOM 397 OE1 GLU A 27 -21.910 5.982 -3.342 1.00 10.02 O ATOM 398 OE2 GLU A 27 -20.916 4.205 -4.169 1.00 20.54 O1- ATOM 0 H GLU A 27 -16.877 5.542 -4.142 1.00 73.04 H new ATOM 0 HA GLU A 27 -17.454 6.790 -6.626 1.00 71.40 H new ATOM 0 HB2 GLU A 27 -19.711 6.221 -6.131 1.00 72.31 H new ATOM 0 HB3 GLU A 27 -18.736 4.928 -5.461 1.00 72.31 H new ATOM 0 HG2 GLU A 27 -18.927 5.919 -3.213 1.00 42.04 H new ATOM 0 HG3 GLU A 27 -19.847 7.261 -3.865 1.00 42.04 H new ATOM 405 N LYS A 28 -17.745 8.594 -3.917 1.00 10.01 N ATOM 406 CA LYS A 28 -17.955 9.947 -3.416 1.00 10.25 C ATOM 407 C LYS A 28 -16.805 10.863 -3.823 1.00 55.23 C ATOM 408 O LYS A 28 -16.981 12.074 -3.956 1.00 23.34 O ATOM 409 CB LYS A 28 -18.095 9.933 -1.893 1.00 24.34 C ATOM 410 CG LYS A 28 -16.904 9.316 -1.179 1.00 52.51 C ATOM 411 CD LYS A 28 -17.076 9.358 0.331 1.00 61.24 C ATOM 412 CE LYS A 28 -15.739 9.517 1.040 1.00 2.13 C ATOM 413 NZ LYS A 28 -15.420 10.945 1.311 1.00 74.13 N1+ ATOM 0 H LYS A 28 -17.400 7.935 -3.219 1.00 10.01 H new ATOM 0 HA LYS A 28 -18.875 10.331 -3.856 1.00 10.25 H new ATOM 0 HB2 LYS A 28 -18.231 10.955 -1.539 1.00 24.34 H new ATOM 0 HB3 LYS A 28 -18.995 9.381 -1.624 1.00 24.34 H new ATOM 0 HG2 LYS A 28 -16.779 8.283 -1.503 1.00 52.51 H new ATOM 0 HG3 LYS A 28 -15.995 9.849 -1.458 1.00 52.51 H new ATOM 0 HD2 LYS A 28 -17.733 10.185 0.601 1.00 61.24 H new ATOM 0 HD3 LYS A 28 -17.562 8.442 0.669 1.00 61.24 H new ATOM 0 HE2 LYS A 28 -15.759 8.965 1.980 1.00 2.13 H new ATOM 0 HE3 LYS A 28 -14.950 9.079 0.429 1.00 2.13 H new ATOM 0 HZ1 LYS A 28 -14.502 11.010 1.795 1.00 74.13 H new ATOM 0 HZ2 LYS A 28 -15.376 11.467 0.413 1.00 74.13 H new ATOM 0 HZ3 LYS A 28 -16.159 11.357 1.915 1.00 74.13 H new ATOM 427 N VAL A 29 -15.629 10.276 -4.023 1.00 41.13 N ATOM 428 CA VAL A 29 -14.452 11.040 -4.417 1.00 14.40 C ATOM 429 C VAL A 29 -14.415 11.251 -5.926 1.00 73.51 C ATOM 430 O VAL A 29 -14.181 12.362 -6.403 1.00 24.14 O ATOM 431 CB VAL A 29 -13.153 10.338 -3.976 1.00 33.20 C ATOM 432 CG1 VAL A 29 -11.937 11.125 -4.437 1.00 72.20 C ATOM 433 CG2 VAL A 29 -13.137 10.149 -2.467 1.00 73.11 C ATOM 0 H VAL A 29 -15.467 9.274 -3.919 1.00 41.13 H new ATOM 0 HA VAL A 29 -14.521 12.007 -3.919 1.00 14.40 H new ATOM 0 HB VAL A 29 -13.115 9.354 -4.443 1.00 33.20 H new ATOM 0 HG11 VAL A 29 -11.030 10.614 -4.116 1.00 72.20 H new ATOM 0 HG12 VAL A 29 -11.945 11.203 -5.524 1.00 72.20 H new ATOM 0 HG13 VAL A 29 -11.964 12.124 -4.002 1.00 72.20 H new ATOM 0 HG21 VAL A 29 -12.213 9.652 -2.172 1.00 73.11 H new ATOM 0 HG22 VAL A 29 -13.198 11.121 -1.978 1.00 73.11 H new ATOM 0 HG23 VAL A 29 -13.989 9.538 -2.168 1.00 73.11 H new ATOM 443 N PHE A 30 -14.646 10.177 -6.674 1.00 31.13 N ATOM 444 CA PHE A 30 -14.639 10.244 -8.131 1.00 54.20 C ATOM 445 C PHE A 30 -15.646 11.276 -8.633 1.00 53.23 C ATOM 446 O PHE A 30 -15.504 11.816 -9.730 1.00 31.03 O ATOM 447 CB PHE A 30 -14.958 8.872 -8.728 1.00 40.11 C ATOM 448 CG PHE A 30 -13.758 7.979 -8.852 1.00 32.43 C ATOM 449 CD1 PHE A 30 -12.919 7.769 -7.770 1.00 21.02 C ATOM 450 CD2 PHE A 30 -13.468 7.349 -10.052 1.00 32.20 C ATOM 451 CE1 PHE A 30 -11.812 6.947 -7.881 1.00 24.24 C ATOM 452 CE2 PHE A 30 -12.363 6.526 -10.169 1.00 1.05 C ATOM 453 CZ PHE A 30 -11.534 6.326 -9.082 1.00 12.32 C ATOM 0 H PHE A 30 -14.840 9.250 -6.295 1.00 31.13 H new ATOM 0 HA PHE A 30 -13.642 10.549 -8.451 1.00 54.20 H new ATOM 0 HB2 PHE A 30 -15.705 8.379 -8.106 1.00 40.11 H new ATOM 0 HB3 PHE A 30 -15.403 9.008 -9.714 1.00 40.11 H new ATOM 0 HD1 PHE A 30 -13.132 8.253 -6.828 1.00 21.02 H new ATOM 0 HD2 PHE A 30 -14.112 7.503 -10.905 1.00 32.20 H new ATOM 0 HE1 PHE A 30 -11.166 6.791 -7.029 1.00 24.24 H new ATOM 0 HE2 PHE A 30 -12.148 6.040 -11.109 1.00 1.05 H new ATOM 0 HZ PHE A 30 -10.670 5.685 -9.172 1.00 12.32 H new ATOM 463 N LYS A 31 -16.664 11.545 -7.822 1.00 3.11 N ATOM 464 CA LYS A 31 -17.694 12.510 -8.181 1.00 43.23 C ATOM 465 C LYS A 31 -17.101 13.908 -8.336 1.00 44.53 C ATOM 466 O LYS A 31 -17.506 14.669 -9.213 1.00 34.13 O ATOM 467 CB LYS A 31 -18.798 12.528 -7.120 1.00 74.45 C ATOM 468 CG LYS A 31 -19.752 11.351 -7.216 1.00 54.22 C ATOM 469 CD LYS A 31 -21.013 11.716 -7.983 1.00 4.42 C ATOM 470 CE LYS A 31 -21.574 10.519 -8.736 1.00 24.34 C ATOM 471 NZ LYS A 31 -20.690 10.108 -9.862 1.00 73.33 N1+ ATOM 0 H LYS A 31 -16.797 11.107 -6.911 1.00 3.11 H new ATOM 0 HA LYS A 31 -18.122 12.208 -9.137 1.00 43.23 H new ATOM 0 HB2 LYS A 31 -18.340 12.534 -6.131 1.00 74.45 H new ATOM 0 HB3 LYS A 31 -19.366 13.454 -7.214 1.00 74.45 H new ATOM 0 HG2 LYS A 31 -19.253 10.517 -7.710 1.00 54.22 H new ATOM 0 HG3 LYS A 31 -20.019 11.015 -6.214 1.00 54.22 H new ATOM 0 HD2 LYS A 31 -21.764 12.096 -7.291 1.00 4.42 H new ATOM 0 HD3 LYS A 31 -20.793 12.519 -8.686 1.00 4.42 H new ATOM 0 HE2 LYS A 31 -21.698 9.683 -8.048 1.00 24.34 H new ATOM 0 HE3 LYS A 31 -22.564 10.764 -9.122 1.00 24.34 H new ATOM 0 HZ1 LYS A 31 -21.159 10.318 -10.766 1.00 73.33 H new ATOM 0 HZ2 LYS A 31 -19.793 10.631 -9.808 1.00 73.33 H new ATOM 0 HZ3 LYS A 31 -20.500 9.087 -9.799 1.00 73.33 H new ATOM 485 N GLN A 32 -16.139 14.235 -7.478 1.00 54.40 N ATOM 486 CA GLN A 32 -15.490 15.540 -7.521 1.00 54.13 C ATOM 487 C GLN A 32 -14.303 15.526 -8.479 1.00 51.02 C ATOM 488 O GLN A 32 -13.870 16.574 -8.961 1.00 60.30 O ATOM 489 CB GLN A 32 -15.026 15.949 -6.122 1.00 62.04 C ATOM 490 CG GLN A 32 -14.917 17.453 -5.933 1.00 65.45 C ATOM 491 CD GLN A 32 -15.074 17.872 -4.484 1.00 3.31 C ATOM 492 OE1 GLN A 32 -14.238 18.594 -3.941 1.00 21.30 O ATOM 493 NE2 GLN A 32 -16.149 17.418 -3.849 1.00 53.31 N ATOM 0 H GLN A 32 -15.793 13.615 -6.746 1.00 54.40 H new ATOM 0 HA GLN A 32 -16.217 16.267 -7.882 1.00 54.13 H new ATOM 0 HB2 GLN A 32 -15.723 15.548 -5.386 1.00 62.04 H new ATOM 0 HB3 GLN A 32 -14.055 15.495 -5.923 1.00 62.04 H new ATOM 0 HG2 GLN A 32 -13.949 17.793 -6.303 1.00 65.45 H new ATOM 0 HG3 GLN A 32 -15.680 17.947 -6.535 1.00 65.45 H new ATOM 0 HE21 GLN A 32 -16.816 16.822 -4.338 1.00 53.31 H new ATOM 0 HE22 GLN A 32 -16.307 17.666 -2.872 1.00 53.31 H new ATOM 502 N TYR A 33 -13.783 14.335 -8.752 1.00 2.51 N ATOM 503 CA TYR A 33 -12.645 14.185 -9.651 1.00 11.02 C ATOM 504 C TYR A 33 -12.893 14.911 -10.970 1.00 42.13 C ATOM 505 O TYR A 33 -12.140 15.808 -11.350 1.00 63.24 O ATOM 506 CB TYR A 33 -12.368 12.705 -9.915 1.00 15.35 C ATOM 507 CG TYR A 33 -11.169 12.170 -9.165 1.00 61.10 C ATOM 508 CD1 TYR A 33 -10.202 11.410 -9.814 1.00 41.15 C ATOM 509 CD2 TYR A 33 -11.002 12.424 -7.809 1.00 53.51 C ATOM 510 CE1 TYR A 33 -9.105 10.919 -9.132 1.00 23.03 C ATOM 511 CE2 TYR A 33 -9.908 11.938 -7.122 1.00 50.10 C ATOM 512 CZ TYR A 33 -8.962 11.186 -7.787 1.00 54.23 C ATOM 513 OH TYR A 33 -7.871 10.698 -7.104 1.00 42.34 O ATOM 0 H TYR A 33 -14.132 13.459 -8.363 1.00 2.51 H new ATOM 0 HA TYR A 33 -11.774 14.630 -9.170 1.00 11.02 H new ATOM 0 HB2 TYR A 33 -13.248 12.124 -9.638 1.00 15.35 H new ATOM 0 HB3 TYR A 33 -12.213 12.558 -10.984 1.00 15.35 H new ATOM 0 HD1 TYR A 33 -10.310 11.200 -10.868 1.00 41.15 H new ATOM 0 HD2 TYR A 33 -11.741 13.012 -7.284 1.00 53.51 H new ATOM 0 HE1 TYR A 33 -8.363 10.329 -9.650 1.00 23.03 H new ATOM 0 HE2 TYR A 33 -9.793 12.146 -6.068 1.00 50.10 H new ATOM 0 HH TYR A 33 -7.921 10.977 -6.166 1.00 42.34 H new ATOM 523 N PHE A 34 -13.956 14.517 -11.663 1.00 42.53 N ATOM 524 CA PHE A 34 -14.306 15.129 -12.940 1.00 12.11 C ATOM 525 C PHE A 34 -14.906 16.517 -12.733 1.00 72.21 C ATOM 526 O PHE A 34 -14.878 17.357 -13.631 1.00 45.01 O ATOM 527 CB PHE A 34 -15.293 14.242 -13.701 1.00 1.31 C ATOM 528 CG PHE A 34 -16.694 14.308 -13.164 1.00 2.03 C ATOM 529 CD1 PHE A 34 -17.586 15.261 -13.630 1.00 62.13 C ATOM 530 CD2 PHE A 34 -17.121 13.417 -12.192 1.00 32.51 C ATOM 531 CE1 PHE A 34 -18.875 15.324 -13.137 1.00 32.44 C ATOM 532 CE2 PHE A 34 -18.408 13.475 -11.696 1.00 32.40 C ATOM 533 CZ PHE A 34 -19.287 14.430 -12.169 1.00 11.44 C ATOM 0 H PHE A 34 -14.590 13.777 -11.362 1.00 42.53 H new ATOM 0 HA PHE A 34 -13.393 15.232 -13.527 1.00 12.11 H new ATOM 0 HB2 PHE A 34 -15.300 14.537 -14.750 1.00 1.31 H new ATOM 0 HB3 PHE A 34 -14.946 13.209 -13.663 1.00 1.31 H new ATOM 0 HD1 PHE A 34 -17.270 15.963 -14.388 1.00 62.13 H new ATOM 0 HD2 PHE A 34 -16.439 12.668 -11.818 1.00 32.51 H new ATOM 0 HE1 PHE A 34 -19.560 16.072 -13.509 1.00 32.44 H new ATOM 0 HE2 PHE A 34 -18.727 12.774 -10.939 1.00 32.40 H new ATOM 0 HZ PHE A 34 -20.294 14.477 -11.782 1.00 11.44 H new ATOM 543 N ASN A 35 -15.447 16.748 -11.541 1.00 73.45 N ATOM 544 CA ASN A 35 -16.055 18.033 -11.215 1.00 33.25 C ATOM 545 C ASN A 35 -15.098 19.181 -11.520 1.00 1.54 C ATOM 546 O ASN A 35 -15.494 20.198 -12.090 1.00 24.15 O ATOM 547 CB ASN A 35 -16.459 18.069 -9.740 1.00 33.43 C ATOM 548 CG ASN A 35 -17.328 19.268 -9.408 1.00 42.23 C ATOM 549 OD1 ASN A 35 -16.953 20.114 -8.596 1.00 2.52 O ATOM 550 ND2 ASN A 35 -18.496 19.344 -10.035 1.00 32.14 N ATOM 0 H ASN A 35 -15.477 16.063 -10.786 1.00 73.45 H new ATOM 0 HA ASN A 35 -16.945 18.153 -11.832 1.00 33.25 H new ATOM 0 HB2 ASN A 35 -16.996 17.154 -9.491 1.00 33.43 H new ATOM 0 HB3 ASN A 35 -15.562 18.091 -9.121 1.00 33.43 H new ATOM 0 HD21 ASN A 35 -19.123 20.127 -9.851 1.00 32.14 H new ATOM 0 HD22 ASN A 35 -18.766 18.620 -10.700 1.00 32.14 H new ATOM 557 N ASP A 36 -13.837 19.010 -11.139 1.00 44.34 N ATOM 558 CA ASP A 36 -12.822 20.031 -11.373 1.00 21.30 C ATOM 559 C ASP A 36 -12.712 20.358 -12.859 1.00 70.33 C ATOM 560 O ASP A 36 -12.370 21.477 -13.235 1.00 55.04 O ATOM 561 CB ASP A 36 -11.467 19.564 -10.840 1.00 43.24 C ATOM 562 CG ASP A 36 -11.405 19.577 -9.325 1.00 4.41 C ATOM 563 OD1 ASP A 36 -12.295 20.193 -8.699 1.00 2.20 O ATOM 564 OD2 ASP A 36 -10.469 18.970 -8.764 1.00 61.40 O1- ATOM 0 H ASP A 36 -13.493 18.174 -10.667 1.00 44.34 H new ATOM 0 HA ASP A 36 -13.122 20.934 -10.842 1.00 21.30 H new ATOM 0 HB2 ASP A 36 -11.266 18.555 -11.200 1.00 43.24 H new ATOM 0 HB3 ASP A 36 -10.682 20.207 -11.238 1.00 43.24 H new ATOM 569 N ASN A 37 -13.007 19.371 -13.700 1.00 62.30 N ATOM 570 CA ASN A 37 -12.940 19.553 -15.145 1.00 65.45 C ATOM 571 C ASN A 37 -14.089 20.427 -15.638 1.00 70.24 C ATOM 572 O ASN A 37 -14.040 20.973 -16.738 1.00 53.41 O ATOM 573 CB ASN A 37 -12.977 18.197 -15.853 1.00 52.22 C ATOM 574 CG ASN A 37 -12.524 18.286 -17.297 1.00 53.40 C ATOM 575 OD1 ASN A 37 -13.241 18.806 -18.154 1.00 51.53 O ATOM 576 ND2 ASN A 37 -11.329 17.779 -17.575 1.00 45.32 N ATOM 0 H ASN A 37 -13.295 18.438 -13.405 1.00 62.30 H new ATOM 0 HA ASN A 37 -12.000 20.053 -15.379 1.00 65.45 H new ATOM 0 HB2 ASN A 37 -12.339 17.493 -15.318 1.00 52.22 H new ATOM 0 HB3 ASN A 37 -13.991 17.799 -15.817 1.00 52.22 H new ATOM 0 HD21 ASN A 37 -10.971 17.811 -18.530 1.00 45.32 H new ATOM 0 HD22 ASN A 37 -10.769 17.358 -16.834 1.00 45.32 H new ATOM 583 N GLY A 38 -15.124 20.556 -14.812 1.00 54.05 N ATOM 584 CA GLY A 38 -16.270 21.366 -15.180 1.00 5.14 C ATOM 585 C GLY A 38 -17.042 20.781 -16.346 1.00 54.24 C ATOM 586 O GLY A 38 -17.471 21.509 -17.241 1.00 71.03 O ATOM 0 H GLY A 38 -15.188 20.114 -13.895 1.00 54.05 H new ATOM 0 HA2 GLY A 38 -16.934 21.463 -14.321 1.00 5.14 H new ATOM 0 HA3 GLY A 38 -15.934 22.370 -15.438 1.00 5.14 H new ATOM 590 N ILE A 39 -17.217 19.465 -16.338 1.00 60.34 N ATOM 591 CA ILE A 39 -17.941 18.784 -17.404 1.00 44.40 C ATOM 592 C ILE A 39 -19.448 18.877 -17.191 1.00 2.10 C ATOM 593 O ILE A 39 -19.946 18.646 -16.089 1.00 10.14 O ATOM 594 CB ILE A 39 -17.539 17.300 -17.499 1.00 24.24 C ATOM 595 CG1 ILE A 39 -16.035 17.172 -17.748 1.00 3.03 C ATOM 596 CG2 ILE A 39 -18.325 16.608 -18.603 1.00 53.24 C ATOM 597 CD1 ILE A 39 -15.482 15.803 -17.417 1.00 35.53 C ATOM 0 H ILE A 39 -16.867 18.848 -15.605 1.00 60.34 H new ATOM 0 HA ILE A 39 -17.676 19.285 -18.335 1.00 44.40 H new ATOM 0 HB ILE A 39 -17.774 16.813 -16.552 1.00 24.24 H new ATOM 0 HG12 ILE A 39 -15.828 17.395 -18.795 1.00 3.03 H new ATOM 0 HG13 ILE A 39 -15.511 17.920 -17.153 1.00 3.03 H new ATOM 0 HG21 ILE A 39 -18.030 15.560 -18.658 1.00 53.24 H new ATOM 0 HG22 ILE A 39 -19.391 16.674 -18.387 1.00 53.24 H new ATOM 0 HG23 ILE A 39 -18.118 17.094 -19.557 1.00 53.24 H new ATOM 0 HD11 ILE A 39 -14.411 15.785 -17.618 1.00 35.53 H new ATOM 0 HD12 ILE A 39 -15.657 15.585 -16.364 1.00 35.53 H new ATOM 0 HD13 ILE A 39 -15.979 15.052 -18.031 1.00 35.53 H new ATOM 609 N ASP A 40 -20.169 19.218 -18.253 1.00 20.35 N ATOM 610 CA ASP A 40 -21.622 19.340 -18.185 1.00 53.35 C ATOM 611 C ASP A 40 -22.298 18.224 -18.975 1.00 4.11 C ATOM 612 O ASP A 40 -21.906 17.921 -20.101 1.00 0.33 O ATOM 613 CB ASP A 40 -22.066 20.702 -18.719 1.00 31.23 C ATOM 614 CG ASP A 40 -23.525 20.991 -18.425 1.00 31.21 C ATOM 615 OD1 ASP A 40 -24.358 20.828 -19.340 1.00 21.22 O ATOM 616 OD2 ASP A 40 -23.834 21.379 -17.279 1.00 71.32 O1- ATOM 0 H ASP A 40 -19.772 19.415 -19.172 1.00 20.35 H new ATOM 0 HA ASP A 40 -21.921 19.254 -17.140 1.00 53.35 H new ATOM 0 HB2 ASP A 40 -21.447 21.482 -18.275 1.00 31.23 H new ATOM 0 HB3 ASP A 40 -21.901 20.738 -19.796 1.00 31.23 H new ATOM 621 N GLY A 41 -23.317 17.616 -18.376 1.00 55.40 N ATOM 622 CA GLY A 41 -24.032 16.539 -19.038 1.00 14.51 C ATOM 623 C GLY A 41 -24.687 15.588 -18.056 1.00 22.14 C ATOM 624 O GLY A 41 -25.083 15.991 -16.963 1.00 52.24 O ATOM 0 H GLY A 41 -23.661 17.849 -17.444 1.00 55.40 H new ATOM 0 HA2 GLY A 41 -24.794 16.962 -19.693 1.00 14.51 H new ATOM 0 HA3 GLY A 41 -23.340 15.983 -19.671 1.00 14.51 H new ATOM 628 N GLU A 42 -24.803 14.323 -18.447 1.00 22.23 N ATOM 629 CA GLU A 42 -25.418 13.313 -17.594 1.00 24.32 C ATOM 630 C GLU A 42 -24.355 12.523 -16.836 1.00 40.41 C ATOM 631 O GLU A 42 -23.766 11.584 -17.371 1.00 44.00 O ATOM 632 CB GLU A 42 -26.278 12.363 -18.429 1.00 74.13 C ATOM 633 CG GLU A 42 -27.159 11.449 -17.594 1.00 15.41 C ATOM 634 CD GLU A 42 -27.942 10.463 -18.440 1.00 64.42 C ATOM 635 OE1 GLU A 42 -27.312 9.722 -19.223 1.00 3.52 O ATOM 636 OE2 GLU A 42 -29.184 10.432 -18.318 1.00 15.41 O1- ATOM 0 H GLU A 42 -24.479 13.973 -19.349 1.00 22.23 H new ATOM 0 HA GLU A 42 -26.053 13.823 -16.870 1.00 24.32 H new ATOM 0 HB2 GLU A 42 -26.908 12.949 -19.098 1.00 74.13 H new ATOM 0 HB3 GLU A 42 -25.627 11.753 -19.056 1.00 74.13 H new ATOM 0 HG2 GLU A 42 -26.539 10.901 -16.884 1.00 15.41 H new ATOM 0 HG3 GLU A 42 -27.853 12.053 -17.010 1.00 15.41 H new ATOM 643 N TRP A 43 -24.116 12.910 -15.589 1.00 74.03 N ATOM 644 CA TRP A 43 -23.125 12.238 -14.757 1.00 72.23 C ATOM 645 C TRP A 43 -23.786 11.208 -13.846 1.00 53.32 C ATOM 646 O TRP A 43 -24.703 11.530 -13.091 1.00 73.03 O ATOM 647 CB TRP A 43 -22.355 13.260 -13.917 1.00 52.43 C ATOM 648 CG TRP A 43 -23.245 14.146 -13.100 1.00 72.22 C ATOM 649 CD1 TRP A 43 -23.788 15.338 -13.483 1.00 3.11 C ATOM 650 CD2 TRP A 43 -23.690 13.910 -11.760 1.00 61.32 C ATOM 651 NE1 TRP A 43 -24.545 15.860 -12.461 1.00 72.22 N ATOM 652 CE2 TRP A 43 -24.503 15.002 -11.393 1.00 75.21 C ATOM 653 CE3 TRP A 43 -23.486 12.884 -10.834 1.00 15.44 C ATOM 654 CZ2 TRP A 43 -25.106 15.094 -10.142 1.00 14.53 C ATOM 655 CZ3 TRP A 43 -24.084 12.977 -9.593 1.00 63.13 C ATOM 656 CH2 TRP A 43 -24.888 14.074 -9.255 1.00 31.13 C ATOM 0 H TRP A 43 -24.595 13.686 -15.131 1.00 74.03 H new ATOM 0 HA TRP A 43 -22.428 11.719 -15.415 1.00 72.23 H new ATOM 0 HB2 TRP A 43 -21.671 12.732 -13.253 1.00 52.43 H new ATOM 0 HB3 TRP A 43 -21.746 13.878 -14.577 1.00 52.43 H new ATOM 0 HD1 TRP A 43 -23.644 15.803 -14.447 1.00 3.11 H new ATOM 0 HE1 TRP A 43 -25.055 16.743 -12.492 1.00 72.22 H new ATOM 0 HE3 TRP A 43 -22.871 12.032 -11.085 1.00 15.44 H new ATOM 0 HZ2 TRP A 43 -25.724 15.940 -9.880 1.00 14.53 H new ATOM 0 HZ3 TRP A 43 -23.929 12.190 -8.870 1.00 63.13 H new ATOM 0 HH2 TRP A 43 -25.344 14.116 -8.277 1.00 31.13 H new ATOM 667 N THR A 44 -23.313 9.968 -13.921 1.00 63.42 N ATOM 668 CA THR A 44 -23.858 8.891 -13.104 1.00 74.13 C ATOM 669 C THR A 44 -22.873 7.734 -12.988 1.00 30.20 C ATOM 670 O THR A 44 -22.007 7.555 -13.847 1.00 74.04 O ATOM 671 CB THR A 44 -25.185 8.364 -13.684 1.00 73.40 C ATOM 672 OG1 THR A 44 -25.842 9.399 -14.424 1.00 32.24 O ATOM 673 CG2 THR A 44 -26.100 7.868 -12.575 1.00 35.45 C ATOM 0 H THR A 44 -22.553 9.685 -14.540 1.00 63.42 H new ATOM 0 HA THR A 44 -24.041 9.308 -12.114 1.00 74.13 H new ATOM 0 HB THR A 44 -24.960 7.530 -14.349 1.00 73.40 H new ATOM 0 HG1 THR A 44 -26.683 9.055 -14.790 1.00 32.24 H new ATOM 0 HG21 THR A 44 -27.030 7.501 -13.008 1.00 35.45 H new ATOM 0 HG22 THR A 44 -25.609 7.060 -12.032 1.00 35.45 H new ATOM 0 HG23 THR A 44 -26.317 8.687 -11.889 1.00 35.45 H new ATOM 681 N TYR A 45 -23.008 6.952 -11.924 1.00 54.15 N ATOM 682 CA TYR A 45 -22.128 5.813 -11.696 1.00 42.10 C ATOM 683 C TYR A 45 -22.875 4.498 -11.895 1.00 71.14 C ATOM 684 O TYR A 45 -23.898 4.249 -11.258 1.00 24.54 O ATOM 685 CB TYR A 45 -21.541 5.869 -10.284 1.00 34.31 C ATOM 686 CG TYR A 45 -22.582 6.058 -9.203 1.00 43.04 C ATOM 687 CD1 TYR A 45 -23.004 7.330 -8.833 1.00 14.35 C ATOM 688 CD2 TYR A 45 -23.142 4.967 -8.551 1.00 20.21 C ATOM 689 CE1 TYR A 45 -23.954 7.507 -7.846 1.00 10.11 C ATOM 690 CE2 TYR A 45 -24.094 5.135 -7.565 1.00 25.54 C ATOM 691 CZ TYR A 45 -24.496 6.407 -7.215 1.00 41.33 C ATOM 692 OH TYR A 45 -25.443 6.579 -6.232 1.00 2.25 O ATOM 0 H TYR A 45 -23.719 7.086 -11.205 1.00 54.15 H new ATOM 0 HA TYR A 45 -21.317 5.863 -12.422 1.00 42.10 H new ATOM 0 HB2 TYR A 45 -20.992 4.947 -10.091 1.00 34.31 H new ATOM 0 HB3 TYR A 45 -20.821 6.686 -10.231 1.00 34.31 H new ATOM 0 HD1 TYR A 45 -22.582 8.194 -9.325 1.00 14.35 H new ATOM 0 HD2 TYR A 45 -22.827 3.970 -8.820 1.00 20.21 H new ATOM 0 HE1 TYR A 45 -24.271 8.502 -7.570 1.00 10.11 H new ATOM 0 HE2 TYR A 45 -24.521 4.275 -7.071 1.00 25.54 H new ATOM 0 HH TYR A 45 -25.723 5.704 -5.891 1.00 2.25 H new ATOM 702 N ASP A 46 -22.355 3.659 -12.785 1.00 32.11 N ATOM 703 CA ASP A 46 -22.970 2.368 -13.070 1.00 22.14 C ATOM 704 C ASP A 46 -22.663 1.364 -11.963 1.00 62.51 C ATOM 705 O ASP A 46 -21.509 0.986 -11.756 1.00 34.35 O ATOM 706 CB ASP A 46 -22.478 1.829 -14.414 1.00 13.44 C ATOM 707 CG ASP A 46 -23.067 2.584 -15.590 1.00 75.02 C ATOM 708 OD1 ASP A 46 -23.297 3.804 -15.457 1.00 21.21 O ATOM 709 OD2 ASP A 46 -23.296 1.955 -16.643 1.00 71.21 O1- ATOM 0 H ASP A 46 -21.509 3.850 -13.321 1.00 32.11 H new ATOM 0 HA ASP A 46 -24.050 2.511 -13.118 1.00 22.14 H new ATOM 0 HB2 ASP A 46 -21.391 1.893 -14.452 1.00 13.44 H new ATOM 0 HB3 ASP A 46 -22.738 0.774 -14.496 1.00 13.44 H new ATOM 714 N ASP A 47 -23.701 0.938 -11.252 1.00 64.12 N ATOM 715 CA ASP A 47 -23.543 -0.022 -10.166 1.00 34.13 C ATOM 716 C ASP A 47 -23.107 -1.382 -10.702 1.00 51.31 C ATOM 717 O ASP A 47 -22.522 -2.187 -9.978 1.00 32.42 O ATOM 718 CB ASP A 47 -24.852 -0.163 -9.386 1.00 13.34 C ATOM 719 CG ASP A 47 -24.798 -1.280 -8.363 1.00 25.23 C ATOM 720 OD1 ASP A 47 -23.893 -1.255 -7.503 1.00 22.50 O ATOM 721 OD2 ASP A 47 -25.662 -2.179 -8.422 1.00 33.41 O1- ATOM 0 H ASP A 47 -24.662 1.243 -11.408 1.00 64.12 H new ATOM 0 HA ASP A 47 -22.768 0.350 -9.496 1.00 34.13 H new ATOM 0 HB2 ASP A 47 -25.074 0.777 -8.882 1.00 13.34 H new ATOM 0 HB3 ASP A 47 -25.669 -0.352 -10.083 1.00 13.34 H new ATOM 726 N ALA A 48 -23.396 -1.631 -11.975 1.00 3.34 N ATOM 727 CA ALA A 48 -23.034 -2.894 -12.607 1.00 34.15 C ATOM 728 C ALA A 48 -21.557 -3.208 -12.396 1.00 2.20 C ATOM 729 O ALA A 48 -21.207 -4.139 -11.668 1.00 13.04 O ATOM 730 CB ALA A 48 -23.359 -2.851 -14.094 1.00 54.35 C ATOM 0 H ALA A 48 -23.879 -0.975 -12.589 1.00 3.34 H new ATOM 0 HA ALA A 48 -23.618 -3.687 -12.141 1.00 34.15 H new ATOM 0 HB1 ALA A 48 -23.084 -3.800 -14.554 1.00 54.35 H new ATOM 0 HB2 ALA A 48 -24.427 -2.679 -14.228 1.00 54.35 H new ATOM 0 HB3 ALA A 48 -22.799 -2.043 -14.566 1.00 54.35 H new ATOM 736 N THR A 49 -20.692 -2.428 -13.038 1.00 23.03 N ATOM 737 CA THR A 49 -19.253 -2.626 -12.922 1.00 44.42 C ATOM 738 C THR A 49 -18.591 -1.445 -12.220 1.00 24.42 C ATOM 739 O THR A 49 -17.396 -1.200 -12.387 1.00 72.25 O ATOM 740 CB THR A 49 -18.599 -2.820 -14.303 1.00 65.43 C ATOM 741 OG1 THR A 49 -18.729 -1.623 -15.079 1.00 3.21 O ATOM 742 CG2 THR A 49 -19.237 -3.984 -15.045 1.00 35.54 C ATOM 0 H THR A 49 -20.964 -1.653 -13.644 1.00 23.03 H new ATOM 0 HA THR A 49 -19.105 -3.528 -12.329 1.00 44.42 H new ATOM 0 HB THR A 49 -17.542 -3.042 -14.153 1.00 65.43 H new ATOM 0 HG1 THR A 49 -18.309 -1.754 -15.955 1.00 3.21 H new ATOM 0 HG21 THR A 49 -18.759 -4.102 -16.017 1.00 35.54 H new ATOM 0 HG22 THR A 49 -19.110 -4.898 -14.465 1.00 35.54 H new ATOM 0 HG23 THR A 49 -20.300 -3.788 -15.185 1.00 35.54 H new ATOM 750 N LYS A 50 -19.374 -0.716 -11.433 1.00 22.21 N ATOM 751 CA LYS A 50 -18.865 0.438 -10.703 1.00 54.01 C ATOM 752 C LYS A 50 -18.131 1.394 -11.639 1.00 13.24 C ATOM 753 O LYS A 50 -17.199 2.087 -11.231 1.00 60.42 O ATOM 754 CB LYS A 50 -17.926 -0.015 -9.581 1.00 74.11 C ATOM 755 CG LYS A 50 -18.572 -0.976 -8.599 1.00 70.41 C ATOM 756 CD LYS A 50 -19.397 -0.237 -7.558 1.00 60.23 C ATOM 757 CE LYS A 50 -20.466 -1.135 -6.955 1.00 12.31 C ATOM 758 NZ LYS A 50 -19.881 -2.168 -6.056 1.00 22.44 N1+ ATOM 0 H LYS A 50 -20.365 -0.904 -11.284 1.00 22.21 H new ATOM 0 HA LYS A 50 -19.715 0.964 -10.268 1.00 54.01 H new ATOM 0 HB2 LYS A 50 -17.051 -0.493 -10.022 1.00 74.11 H new ATOM 0 HB3 LYS A 50 -17.572 0.862 -9.039 1.00 74.11 H new ATOM 0 HG2 LYS A 50 -19.209 -1.677 -9.139 1.00 70.41 H new ATOM 0 HG3 LYS A 50 -17.800 -1.564 -8.103 1.00 70.41 H new ATOM 0 HD2 LYS A 50 -18.743 0.132 -6.768 1.00 60.23 H new ATOM 0 HD3 LYS A 50 -19.867 0.634 -8.015 1.00 60.23 H new ATOM 0 HE2 LYS A 50 -21.177 -0.527 -6.395 1.00 12.31 H new ATOM 0 HE3 LYS A 50 -21.023 -1.623 -7.754 1.00 12.31 H new ATOM 0 HZ1 LYS A 50 -20.642 -2.759 -5.665 1.00 22.44 H new ATOM 0 HZ2 LYS A 50 -19.221 -2.764 -6.595 1.00 22.44 H new ATOM 0 HZ3 LYS A 50 -19.370 -1.703 -5.279 1.00 22.44 H new ATOM 772 N THR A 51 -18.558 1.425 -12.898 1.00 5.13 N ATOM 773 CA THR A 51 -17.942 2.295 -13.892 1.00 62.03 C ATOM 774 C THR A 51 -18.695 3.616 -14.010 1.00 61.41 C ATOM 775 O THR A 51 -19.924 3.637 -14.071 1.00 75.14 O ATOM 776 CB THR A 51 -17.892 1.621 -15.276 1.00 12.24 C ATOM 777 OG1 THR A 51 -17.122 0.415 -15.206 1.00 41.30 O ATOM 778 CG2 THR A 51 -17.289 2.555 -16.313 1.00 45.45 C ATOM 0 H THR A 51 -19.328 0.858 -13.253 1.00 5.13 H new ATOM 0 HA THR A 51 -16.924 2.489 -13.553 1.00 62.03 H new ATOM 0 HB THR A 51 -18.912 1.383 -15.576 1.00 12.24 H new ATOM 0 HG1 THR A 51 -17.662 -0.294 -14.799 1.00 41.30 H new ATOM 0 HG21 THR A 51 -17.265 2.056 -17.282 1.00 45.45 H new ATOM 0 HG22 THR A 51 -17.895 3.458 -16.385 1.00 45.45 H new ATOM 0 HG23 THR A 51 -16.274 2.821 -16.017 1.00 45.45 H new ATOM 786 N PHE A 52 -17.950 4.715 -14.039 1.00 75.33 N ATOM 787 CA PHE A 52 -18.549 6.041 -14.150 1.00 62.31 C ATOM 788 C PHE A 52 -18.496 6.544 -15.590 1.00 33.05 C ATOM 789 O PHE A 52 -17.423 6.651 -16.183 1.00 14.21 O ATOM 790 CB PHE A 52 -17.829 7.027 -13.227 1.00 44.53 C ATOM 791 CG PHE A 52 -18.300 8.444 -13.380 1.00 0.11 C ATOM 792 CD1 PHE A 52 -17.483 9.401 -13.960 1.00 32.13 C ATOM 793 CD2 PHE A 52 -19.560 8.821 -12.943 1.00 52.53 C ATOM 794 CE1 PHE A 52 -17.914 10.707 -14.103 1.00 70.23 C ATOM 795 CE2 PHE A 52 -19.996 10.125 -13.083 1.00 42.45 C ATOM 796 CZ PHE A 52 -19.172 11.069 -13.663 1.00 22.23 C ATOM 0 H PHE A 52 -16.931 4.715 -13.987 1.00 75.33 H new ATOM 0 HA PHE A 52 -19.594 5.967 -13.848 1.00 62.31 H new ATOM 0 HB2 PHE A 52 -17.972 6.715 -12.193 1.00 44.53 H new ATOM 0 HB3 PHE A 52 -16.758 6.985 -13.428 1.00 44.53 H new ATOM 0 HD1 PHE A 52 -16.498 9.124 -14.305 1.00 32.13 H new ATOM 0 HD2 PHE A 52 -20.209 8.087 -12.488 1.00 52.53 H new ATOM 0 HE1 PHE A 52 -17.268 11.443 -14.558 1.00 70.23 H new ATOM 0 HE2 PHE A 52 -20.981 10.405 -12.739 1.00 42.45 H new ATOM 0 HZ PHE A 52 -19.511 12.089 -13.772 1.00 22.23 H new ATOM 806 N THR A 53 -19.664 6.850 -16.145 1.00 44.51 N ATOM 807 CA THR A 53 -19.753 7.339 -17.515 1.00 4.44 C ATOM 808 C THR A 53 -20.579 8.618 -17.590 1.00 31.34 C ATOM 809 O THR A 53 -21.629 8.727 -16.958 1.00 4.23 O ATOM 810 CB THR A 53 -20.375 6.285 -18.450 1.00 54.11 C ATOM 811 OG1 THR A 53 -19.657 5.051 -18.342 1.00 65.42 O ATOM 812 CG2 THR A 53 -20.358 6.763 -19.894 1.00 60.43 C ATOM 0 H THR A 53 -20.561 6.768 -15.667 1.00 44.51 H new ATOM 0 HA THR A 53 -18.734 7.547 -17.842 1.00 4.44 H new ATOM 0 HB THR A 53 -21.411 6.130 -18.148 1.00 54.11 H new ATOM 0 HG1 THR A 53 -20.059 4.385 -18.938 1.00 65.42 H new ATOM 0 HG21 THR A 53 -20.802 6.001 -20.535 1.00 60.43 H new ATOM 0 HG22 THR A 53 -20.930 7.687 -19.978 1.00 60.43 H new ATOM 0 HG23 THR A 53 -19.329 6.944 -20.205 1.00 60.43 H new ATOM 820 N ILE A 54 -20.098 9.583 -18.367 1.00 75.01 N ATOM 821 CA ILE A 54 -20.794 10.854 -18.524 1.00 65.32 C ATOM 822 C ILE A 54 -21.312 11.024 -19.949 1.00 75.20 C ATOM 823 O ILE A 54 -20.598 10.761 -20.917 1.00 23.01 O ATOM 824 CB ILE A 54 -19.881 12.043 -18.178 1.00 70.24 C ATOM 825 CG1 ILE A 54 -19.358 11.912 -16.745 1.00 13.34 C ATOM 826 CG2 ILE A 54 -20.629 13.356 -18.355 1.00 72.34 C ATOM 827 CD1 ILE A 54 -18.332 12.962 -16.377 1.00 12.11 C ATOM 0 H ILE A 54 -19.230 9.509 -18.897 1.00 75.01 H new ATOM 0 HA ILE A 54 -21.636 10.840 -17.832 1.00 65.32 H new ATOM 0 HB ILE A 54 -19.030 12.038 -18.859 1.00 70.24 H new ATOM 0 HG12 ILE A 54 -20.198 11.978 -16.053 1.00 13.34 H new ATOM 0 HG13 ILE A 54 -18.916 10.924 -16.617 1.00 13.34 H new ATOM 0 HG21 ILE A 54 -19.969 14.187 -18.106 1.00 72.34 H new ATOM 0 HG22 ILE A 54 -20.958 13.451 -19.390 1.00 72.34 H new ATOM 0 HG23 ILE A 54 -21.497 13.372 -17.696 1.00 72.34 H new ATOM 0 HD11 ILE A 54 -18.006 12.808 -15.348 1.00 12.11 H new ATOM 0 HD12 ILE A 54 -17.474 12.883 -17.045 1.00 12.11 H new ATOM 0 HD13 ILE A 54 -18.775 13.953 -16.472 1.00 12.11 H new ATOM 839 N THR A 55 -22.560 11.468 -20.071 1.00 63.33 N ATOM 840 CA THR A 55 -23.173 11.675 -21.377 1.00 22.45 C ATOM 841 C THR A 55 -23.465 13.151 -21.620 1.00 22.32 C ATOM 842 O THR A 55 -24.460 13.685 -21.133 1.00 1.22 O ATOM 843 CB THR A 55 -24.482 10.875 -21.514 1.00 44.25 C ATOM 844 OG1 THR A 55 -24.418 9.688 -20.715 1.00 21.34 O ATOM 845 CG2 THR A 55 -24.738 10.502 -22.967 1.00 31.54 C ATOM 0 H THR A 55 -23.165 11.691 -19.281 1.00 63.33 H new ATOM 0 HA THR A 55 -22.459 11.322 -22.121 1.00 22.45 H new ATOM 0 HB THR A 55 -25.303 11.502 -21.166 1.00 44.25 H new ATOM 0 HG1 THR A 55 -25.263 9.573 -20.232 1.00 21.34 H new ATOM 0 HG21 THR A 55 -25.668 9.938 -23.039 1.00 31.54 H new ATOM 0 HG22 THR A 55 -24.816 11.409 -23.567 1.00 31.54 H new ATOM 0 HG23 THR A 55 -23.914 9.892 -23.337 1.00 31.54 H new ATOM 853 N GLU A 56 -22.588 13.805 -22.377 1.00 43.31 N ATOM 854 CA GLU A 56 -22.754 15.221 -22.684 1.00 5.13 C ATOM 855 C GLU A 56 -23.955 15.443 -23.597 1.00 2.24 C ATOM 856 O GLU A 56 -23.875 15.234 -24.807 1.00 43.14 O ATOM 857 CB GLU A 56 -21.489 15.773 -23.344 1.00 72.24 C ATOM 858 CG GLU A 56 -20.315 15.913 -22.389 1.00 20.14 C ATOM 859 CD GLU A 56 -19.073 16.461 -23.067 1.00 52.32 C ATOM 860 OE1 GLU A 56 -18.930 17.700 -23.128 1.00 72.23 O ATOM 861 OE2 GLU A 56 -18.247 15.652 -23.536 1.00 35.02 O1- ATOM 0 H GLU A 56 -21.758 13.378 -22.788 1.00 43.31 H new ATOM 0 HA GLU A 56 -22.929 15.752 -21.748 1.00 5.13 H new ATOM 0 HB2 GLU A 56 -21.202 15.116 -24.165 1.00 72.24 H new ATOM 0 HB3 GLU A 56 -21.712 16.748 -23.778 1.00 72.24 H new ATOM 0 HG2 GLU A 56 -20.596 16.572 -21.567 1.00 20.14 H new ATOM 0 HG3 GLU A 56 -20.087 14.940 -21.954 1.00 20.14 H new TER 868 GLU A 56