USER MOD reduce.3.24.130724 H: found=0, std=0, add=427, rem=0, adj=18 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= 0.169 USER MOD Set 1.2: A 51 THR OG1 : rot 69:sc= 0.187 USER MOD Set 2.1: A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 17 THR OG1 : rot 70:sc= -0.128 USER MOD Single : A 1 MET CE :methyl 167:sc=-0.00349 (180deg=-0.203) USER MOD Single : A 1 MET N :NH3+ 166:sc= -0.213 (180deg=-0.574) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -0.371 K(o=-0.37,f=-2) USER MOD Single : A 10 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00424) 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 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 50:sc= -1.6 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ -113:sc= 0.0266 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.31 X(o=-0.31,f=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 ASN :FLIP amide:sc= 0.578 F(o=-0.27,f=0.58) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot 180:sc= 0 USER MOD Single : A 55 THR OG1 : rot 180:sc=2.57e-05 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 -12.566 -2.277 -4.372 1.00 15.35 N ATOM 2 CA MET A 1 -13.260 -2.009 -5.626 1.00 64.15 C ATOM 3 C MET A 1 -12.681 -0.778 -6.315 1.00 23.20 C ATOM 4 O MET A 1 -12.451 0.253 -5.681 1.00 10.33 O ATOM 5 CB MET A 1 -14.756 -1.810 -5.372 1.00 30.42 C ATOM 6 CG MET A 1 -15.057 -0.905 -4.188 1.00 51.25 C ATOM 7 SD MET A 1 -16.822 -0.785 -3.837 1.00 5.34 S ATOM 8 CE MET A 1 -17.133 -2.394 -3.116 1.00 31.54 C ATOM 0 H1 MET A 1 -13.115 -2.958 -3.810 1.00 15.35 H new ATOM 0 H2 MET A 1 -11.625 -2.672 -4.573 1.00 15.35 H new ATOM 0 H3 MET A 1 -12.462 -1.391 -3.837 1.00 15.35 H new ATOM 0 HA MET A 1 -13.121 -2.869 -6.281 1.00 64.15 H new ATOM 0 HB2 MET A 1 -15.215 -1.389 -6.266 1.00 30.42 H new ATOM 0 HB3 MET A 1 -15.220 -2.782 -5.203 1.00 30.42 H new ATOM 0 HG2 MET A 1 -14.540 -1.283 -3.306 1.00 51.25 H new ATOM 0 HG3 MET A 1 -14.661 0.091 -4.387 1.00 51.25 H new ATOM 0 HE1 MET A 1 -18.113 -2.396 -2.639 1.00 31.54 H new ATOM 0 HE2 MET A 1 -17.109 -3.154 -3.897 1.00 31.54 H new ATOM 0 HE3 MET A 1 -16.367 -2.614 -2.372 1.00 31.54 H new ATOM 18 N THR A 2 -12.447 -0.891 -7.619 1.00 31.03 N ATOM 19 CA THR A 2 -11.893 0.212 -8.394 1.00 51.24 C ATOM 20 C THR A 2 -12.959 0.856 -9.274 1.00 42.33 C ATOM 21 O THR A 2 -13.802 0.166 -9.849 1.00 23.34 O ATOM 22 CB THR A 2 -10.724 -0.255 -9.281 1.00 44.04 C ATOM 23 OG1 THR A 2 -11.220 -1.040 -10.372 1.00 33.43 O ATOM 24 CG2 THR A 2 -9.726 -1.073 -8.475 1.00 65.01 C ATOM 0 H THR A 2 -12.633 -1.735 -8.160 1.00 31.03 H new ATOM 0 HA THR A 2 -11.524 0.947 -7.678 1.00 51.24 H new ATOM 0 HB THR A 2 -10.217 0.628 -9.670 1.00 44.04 H new ATOM 0 HG1 THR A 2 -10.471 -1.332 -10.932 1.00 33.43 H new ATOM 0 HG21 THR A 2 -8.909 -1.392 -9.123 1.00 65.01 H new ATOM 0 HG22 THR A 2 -9.329 -0.464 -7.663 1.00 65.01 H new ATOM 0 HG23 THR A 2 -10.224 -1.950 -8.061 1.00 65.01 H new ATOM 32 N PHE A 3 -12.915 2.179 -9.377 1.00 14.21 N ATOM 33 CA PHE A 3 -13.878 2.915 -10.188 1.00 11.03 C ATOM 34 C PHE A 3 -13.244 3.383 -11.495 1.00 1.44 C ATOM 35 O PHE A 3 -12.169 3.983 -11.497 1.00 51.21 O ATOM 36 CB PHE A 3 -14.418 4.117 -9.411 1.00 63.43 C ATOM 37 CG PHE A 3 -15.685 3.827 -8.660 1.00 1.05 C ATOM 38 CD1 PHE A 3 -15.716 2.845 -7.683 1.00 40.25 C ATOM 39 CD2 PHE A 3 -16.845 4.533 -8.932 1.00 64.04 C ATOM 40 CE1 PHE A 3 -16.881 2.574 -6.989 1.00 60.15 C ATOM 41 CE2 PHE A 3 -18.013 4.267 -8.241 1.00 41.21 C ATOM 42 CZ PHE A 3 -18.031 3.286 -7.269 1.00 21.42 C ATOM 0 H PHE A 3 -12.223 2.764 -8.909 1.00 14.21 H new ATOM 0 HA PHE A 3 -14.703 2.244 -10.425 1.00 11.03 H new ATOM 0 HB2 PHE A 3 -13.658 4.455 -8.707 1.00 63.43 H new ATOM 0 HB3 PHE A 3 -14.597 4.938 -10.106 1.00 63.43 H new ATOM 0 HD1 PHE A 3 -14.820 2.285 -7.461 1.00 40.25 H new ATOM 0 HD2 PHE A 3 -16.837 5.300 -9.692 1.00 64.04 H new ATOM 0 HE1 PHE A 3 -16.892 1.807 -6.229 1.00 60.15 H new ATOM 0 HE2 PHE A 3 -18.910 4.826 -8.461 1.00 41.21 H new ATOM 0 HZ PHE A 3 -18.942 3.076 -6.729 1.00 21.42 H new ATOM 52 N LYS A 4 -13.916 3.102 -12.606 1.00 3.25 N ATOM 53 CA LYS A 4 -13.421 3.494 -13.920 1.00 54.54 C ATOM 54 C LYS A 4 -14.206 4.683 -14.465 1.00 41.11 C ATOM 55 O LYS A 4 -15.387 4.564 -14.789 1.00 61.11 O ATOM 56 CB LYS A 4 -13.516 2.317 -14.895 1.00 3.33 C ATOM 57 CG LYS A 4 -13.036 2.649 -16.297 1.00 44.53 C ATOM 58 CD LYS A 4 -13.135 1.445 -17.220 1.00 33.45 C ATOM 59 CE LYS A 4 -12.010 0.455 -16.965 1.00 60.12 C ATOM 60 NZ LYS A 4 -10.748 0.862 -17.644 1.00 34.34 N1+ ATOM 0 H LYS A 4 -14.806 2.604 -12.623 1.00 3.25 H new ATOM 0 HA LYS A 4 -12.377 3.788 -13.814 1.00 54.54 H new ATOM 0 HB2 LYS A 4 -12.928 1.485 -14.506 1.00 3.33 H new ATOM 0 HB3 LYS A 4 -14.551 1.980 -14.945 1.00 3.33 H new ATOM 0 HG2 LYS A 4 -13.630 3.469 -16.701 1.00 44.53 H new ATOM 0 HG3 LYS A 4 -12.003 2.994 -16.257 1.00 44.53 H new ATOM 0 HD2 LYS A 4 -14.096 0.951 -17.074 1.00 33.45 H new ATOM 0 HD3 LYS A 4 -13.101 1.777 -18.258 1.00 33.45 H new ATOM 0 HE2 LYS A 4 -11.835 0.373 -15.892 1.00 60.12 H new ATOM 0 HE3 LYS A 4 -12.309 -0.533 -17.316 1.00 60.12 H new ATOM 0 HZ1 LYS A 4 -10.006 0.161 -17.446 1.00 34.34 H new ATOM 0 HZ2 LYS A 4 -10.908 0.916 -18.670 1.00 34.34 H new ATOM 0 HZ3 LYS A 4 -10.448 1.793 -17.291 1.00 34.34 H new ATOM 74 N LEU A 5 -13.541 5.828 -14.566 1.00 1.44 N ATOM 75 CA LEU A 5 -14.175 7.039 -15.073 1.00 1.13 C ATOM 76 C LEU A 5 -14.039 7.130 -16.589 1.00 71.35 C ATOM 77 O LEU A 5 -12.949 7.366 -17.112 1.00 1.22 O ATOM 78 CB LEU A 5 -13.556 8.276 -14.419 1.00 31.14 C ATOM 79 CG LEU A 5 -14.508 9.441 -14.148 1.00 44.21 C ATOM 80 CD1 LEU A 5 -13.756 10.618 -13.550 1.00 25.24 C ATOM 81 CD2 LEU A 5 -15.222 9.854 -15.428 1.00 23.24 C ATOM 0 H LEU A 5 -12.562 5.943 -14.303 1.00 1.44 H new ATOM 0 HA LEU A 5 -15.235 6.996 -14.823 1.00 1.13 H new ATOM 0 HB2 LEU A 5 -13.105 7.975 -13.474 1.00 31.14 H new ATOM 0 HB3 LEU A 5 -12.749 8.634 -15.058 1.00 31.14 H new ATOM 0 HG LEU A 5 -15.257 9.113 -13.427 1.00 44.21 H new ATOM 0 HD11 LEU A 5 -14.451 11.437 -13.364 1.00 25.24 H new ATOM 0 HD12 LEU A 5 -13.293 10.315 -12.611 1.00 25.24 H new ATOM 0 HD13 LEU A 5 -12.984 10.948 -14.245 1.00 25.24 H new ATOM 0 HD21 LEU A 5 -15.896 10.684 -15.217 1.00 23.24 H new ATOM 0 HD22 LEU A 5 -14.487 10.163 -16.171 1.00 23.24 H new ATOM 0 HD23 LEU A 5 -15.795 9.011 -15.813 1.00 23.24 H new ATOM 93 N ILE A 6 -15.152 6.945 -17.290 1.00 24.13 N ATOM 94 CA ILE A 6 -15.158 7.010 -18.747 1.00 62.22 C ATOM 95 C ILE A 6 -15.942 8.221 -19.240 1.00 53.35 C ATOM 96 O ILE A 6 -17.172 8.198 -19.291 1.00 75.11 O ATOM 97 CB ILE A 6 -15.762 5.735 -19.365 1.00 63.11 C ATOM 98 CG1 ILE A 6 -14.998 4.498 -18.885 1.00 32.15 C ATOM 99 CG2 ILE A 6 -15.740 5.821 -20.883 1.00 54.12 C ATOM 100 CD1 ILE A 6 -15.549 3.199 -19.430 1.00 20.03 C ATOM 0 H ILE A 6 -16.062 6.749 -16.873 1.00 24.13 H new ATOM 0 HA ILE A 6 -14.119 7.100 -19.063 1.00 62.22 H new ATOM 0 HB ILE A 6 -16.799 5.647 -19.040 1.00 63.11 H new ATOM 0 HG12 ILE A 6 -13.952 4.591 -19.177 1.00 32.15 H new ATOM 0 HG13 ILE A 6 -15.023 4.465 -17.796 1.00 32.15 H new ATOM 0 HG21 ILE A 6 -16.170 4.913 -21.305 1.00 54.12 H new ATOM 0 HG22 ILE A 6 -16.323 6.683 -21.207 1.00 54.12 H new ATOM 0 HG23 ILE A 6 -14.711 5.929 -21.226 1.00 54.12 H new ATOM 0 HD11 ILE A 6 -14.959 2.365 -19.049 1.00 20.03 H new ATOM 0 HD12 ILE A 6 -16.586 3.084 -19.116 1.00 20.03 H new ATOM 0 HD13 ILE A 6 -15.499 3.211 -20.519 1.00 20.03 H new ATOM 112 N ILE A 7 -15.222 9.276 -19.604 1.00 30.14 N ATOM 113 CA ILE A 7 -15.850 10.497 -20.096 1.00 34.51 C ATOM 114 C ILE A 7 -16.367 10.312 -21.520 1.00 52.33 C ATOM 115 O ILE A 7 -15.592 10.094 -22.449 1.00 72.34 O ATOM 116 CB ILE A 7 -14.871 11.685 -20.068 1.00 62.11 C ATOM 117 CG1 ILE A 7 -14.376 11.932 -18.641 1.00 32.31 C ATOM 118 CG2 ILE A 7 -15.537 12.933 -20.627 1.00 14.31 C ATOM 119 CD1 ILE A 7 -12.911 12.300 -18.566 1.00 75.32 C ATOM 0 H ILE A 7 -14.203 9.311 -19.568 1.00 30.14 H new ATOM 0 HA ILE A 7 -16.687 10.712 -19.432 1.00 34.51 H new ATOM 0 HB ILE A 7 -14.012 11.444 -20.694 1.00 62.11 H new ATOM 0 HG12 ILE A 7 -14.967 12.731 -18.193 1.00 32.31 H new ATOM 0 HG13 ILE A 7 -14.548 11.036 -18.045 1.00 32.31 H new ATOM 0 HG21 ILE A 7 -14.832 13.764 -20.601 1.00 14.31 H new ATOM 0 HG22 ILE A 7 -15.845 12.751 -21.657 1.00 14.31 H new ATOM 0 HG23 ILE A 7 -16.412 13.179 -20.025 1.00 14.31 H new ATOM 0 HD11 ILE A 7 -12.629 12.461 -17.525 1.00 75.32 H new ATOM 0 HD12 ILE A 7 -12.311 11.492 -18.984 1.00 75.32 H new ATOM 0 HD13 ILE A 7 -12.736 13.213 -19.135 1.00 75.32 H new ATOM 131 N ASN A 8 -17.683 10.404 -21.681 1.00 40.13 N ATOM 132 CA ASN A 8 -18.305 10.249 -22.991 1.00 12.04 C ATOM 133 C ASN A 8 -18.625 11.608 -23.606 1.00 11.01 C ATOM 134 O ASN A 8 -19.453 12.356 -23.088 1.00 0.32 O ATOM 135 CB ASN A 8 -19.583 9.415 -22.877 1.00 61.05 C ATOM 136 CG ASN A 8 -19.295 7.943 -22.651 1.00 42.52 C ATOM 137 OD1 ASN A 8 -18.143 7.511 -22.697 1.00 24.41 O ATOM 138 ND2 ASN A 8 -20.343 7.166 -22.405 1.00 64.13 N ATOM 0 H ASN A 8 -18.339 10.585 -20.921 1.00 40.13 H new ATOM 0 HA ASN A 8 -17.599 9.733 -23.641 1.00 12.04 H new ATOM 0 HB2 ASN A 8 -20.189 9.794 -22.054 1.00 61.05 H new ATOM 0 HB3 ASN A 8 -20.172 9.532 -23.787 1.00 61.05 H new ATOM 0 HD21 ASN A 8 -20.211 6.167 -22.245 1.00 64.13 H new ATOM 0 HD22 ASN A 8 -21.280 7.568 -22.376 1.00 64.13 H new ATOM 145 N GLY A 9 -17.961 11.920 -24.716 1.00 55.13 N ATOM 146 CA GLY A 9 -18.189 13.189 -25.383 1.00 54.33 C ATOM 147 C GLY A 9 -17.132 13.491 -26.428 1.00 12.13 C ATOM 148 O GLY A 9 -16.049 12.907 -26.415 1.00 31.02 O ATOM 0 H GLY A 9 -17.271 11.318 -25.164 1.00 55.13 H new ATOM 0 HA2 GLY A 9 -19.171 13.176 -25.856 1.00 54.33 H new ATOM 0 HA3 GLY A 9 -18.203 13.988 -24.642 1.00 54.33 H new ATOM 152 N LYS A 10 -17.449 14.405 -27.339 1.00 45.12 N ATOM 153 CA LYS A 10 -16.520 14.785 -28.398 1.00 44.22 C ATOM 154 C LYS A 10 -15.583 15.891 -27.927 1.00 23.05 C ATOM 155 O LYS A 10 -14.468 16.032 -28.432 1.00 25.41 O ATOM 156 CB LYS A 10 -17.289 15.246 -29.637 1.00 31.12 C ATOM 157 CG LYS A 10 -16.406 15.872 -30.703 1.00 10.22 C ATOM 158 CD LYS A 10 -15.399 14.873 -31.248 1.00 41.21 C ATOM 159 CE LYS A 10 -14.529 15.494 -32.331 1.00 15.11 C ATOM 160 NZ LYS A 10 -15.272 15.665 -33.609 1.00 12.24 N1+ ATOM 0 H LYS A 10 -18.342 14.897 -27.366 1.00 45.12 H new ATOM 0 HA LYS A 10 -15.922 13.911 -28.654 1.00 44.22 H new ATOM 0 HB2 LYS A 10 -17.814 14.393 -30.067 1.00 31.12 H new ATOM 0 HB3 LYS A 10 -18.048 15.968 -29.336 1.00 31.12 H new ATOM 0 HG2 LYS A 10 -17.026 16.246 -31.517 1.00 10.22 H new ATOM 0 HG3 LYS A 10 -15.879 16.729 -30.284 1.00 10.22 H new ATOM 0 HD2 LYS A 10 -14.768 14.511 -30.436 1.00 41.21 H new ATOM 0 HD3 LYS A 10 -15.925 14.009 -31.653 1.00 41.21 H new ATOM 0 HE2 LYS A 10 -14.163 16.463 -31.991 1.00 15.11 H new ATOM 0 HE3 LYS A 10 -13.655 14.865 -32.500 1.00 15.11 H new ATOM 0 HZ1 LYS A 10 -14.635 16.059 -34.331 1.00 12.24 H new ATOM 0 HZ2 LYS A 10 -15.629 14.742 -33.929 1.00 12.24 H new ATOM 0 HZ3 LYS A 10 -16.072 16.313 -33.462 1.00 12.24 H new ATOM 174 N THR A 11 -16.039 16.676 -26.955 1.00 4.01 N ATOM 175 CA THR A 11 -15.241 17.769 -26.416 1.00 71.41 C ATOM 176 C THR A 11 -14.011 17.244 -25.685 1.00 70.40 C ATOM 177 O THR A 11 -12.893 17.704 -25.919 1.00 41.44 O ATOM 178 CB THR A 11 -16.063 18.644 -25.451 1.00 75.24 C ATOM 179 OG1 THR A 11 -17.293 19.034 -26.071 1.00 62.30 O ATOM 180 CG2 THR A 11 -15.280 19.881 -25.041 1.00 75.13 C ATOM 0 H THR A 11 -16.958 16.574 -26.525 1.00 4.01 H new ATOM 0 HA THR A 11 -14.925 18.376 -27.264 1.00 71.41 H new ATOM 0 HB THR A 11 -16.277 18.058 -24.557 1.00 75.24 H new ATOM 0 HG1 THR A 11 -17.811 19.589 -25.451 1.00 62.30 H new ATOM 0 HG21 THR A 11 -15.881 20.483 -24.360 1.00 75.13 H new ATOM 0 HG22 THR A 11 -14.359 19.580 -24.542 1.00 75.13 H new ATOM 0 HG23 THR A 11 -15.038 20.468 -25.927 1.00 75.13 H new ATOM 188 N LEU A 12 -14.224 16.277 -24.799 1.00 10.53 N ATOM 189 CA LEU A 12 -13.131 15.688 -24.032 1.00 24.45 C ATOM 190 C LEU A 12 -13.285 14.173 -23.941 1.00 20.43 C ATOM 191 O LEU A 12 -14.394 13.659 -23.794 1.00 60.15 O ATOM 192 CB LEU A 12 -13.082 16.293 -22.628 1.00 64.24 C ATOM 193 CG LEU A 12 -12.003 15.740 -21.697 1.00 74.53 C ATOM 194 CD1 LEU A 12 -11.541 16.810 -20.720 1.00 13.05 C ATOM 195 CD2 LEU A 12 -12.519 14.520 -20.949 1.00 70.04 C ATOM 0 H LEU A 12 -15.143 15.884 -24.594 1.00 10.53 H new ATOM 0 HA LEU A 12 -12.197 15.910 -24.548 1.00 24.45 H new ATOM 0 HB2 LEU A 12 -12.936 17.369 -22.723 1.00 64.24 H new ATOM 0 HB3 LEU A 12 -14.053 16.144 -22.156 1.00 64.24 H new ATOM 0 HG LEU A 12 -11.149 15.437 -22.302 1.00 74.53 H new ATOM 0 HD11 LEU A 12 -10.773 16.398 -20.065 1.00 13.05 H new ATOM 0 HD12 LEU A 12 -11.131 17.655 -21.273 1.00 13.05 H new ATOM 0 HD13 LEU A 12 -12.387 17.145 -20.120 1.00 13.05 H new ATOM 0 HD21 LEU A 12 -11.738 14.139 -20.291 1.00 70.04 H new ATOM 0 HD22 LEU A 12 -13.390 14.799 -20.355 1.00 70.04 H new ATOM 0 HD23 LEU A 12 -12.800 13.747 -21.664 1.00 70.04 H new ATOM 207 N LYS A 13 -12.166 13.463 -24.027 1.00 54.31 N ATOM 208 CA LYS A 13 -12.175 12.008 -23.950 1.00 1.32 C ATOM 209 C LYS A 13 -11.061 11.503 -23.038 1.00 1.23 C ATOM 210 O LYS A 13 -9.882 11.574 -23.382 1.00 52.21 O ATOM 211 CB LYS A 13 -12.017 11.401 -25.347 1.00 51.43 C ATOM 212 CG LYS A 13 -13.337 11.163 -26.059 1.00 3.42 C ATOM 213 CD LYS A 13 -14.086 9.983 -25.464 1.00 73.01 C ATOM 214 CE LYS A 13 -13.581 8.662 -26.024 1.00 63.41 C ATOM 215 NZ LYS A 13 -14.378 7.507 -25.526 1.00 44.44 N1+ ATOM 0 H LYS A 13 -11.240 13.873 -24.150 1.00 54.31 H new ATOM 0 HA LYS A 13 -13.133 11.699 -23.531 1.00 1.32 H new ATOM 0 HB2 LYS A 13 -11.400 12.064 -25.954 1.00 51.43 H new ATOM 0 HB3 LYS A 13 -11.482 10.455 -25.265 1.00 51.43 H new ATOM 0 HG2 LYS A 13 -13.955 12.059 -25.992 1.00 3.42 H new ATOM 0 HG3 LYS A 13 -13.153 10.982 -27.118 1.00 3.42 H new ATOM 0 HD2 LYS A 13 -13.972 9.987 -24.380 1.00 73.01 H new ATOM 0 HD3 LYS A 13 -15.151 10.084 -25.672 1.00 73.01 H new ATOM 0 HE2 LYS A 13 -13.623 8.690 -27.113 1.00 63.41 H new ATOM 0 HE3 LYS A 13 -12.535 8.527 -25.749 1.00 63.41 H new ATOM 0 HZ1 LYS A 13 -14.002 6.626 -25.931 1.00 44.44 H new ATOM 0 HZ2 LYS A 13 -14.318 7.465 -24.489 1.00 44.44 H new ATOM 0 HZ3 LYS A 13 -15.372 7.622 -25.811 1.00 44.44 H new ATOM 229 N GLY A 14 -11.444 10.993 -21.871 1.00 54.42 N ATOM 230 CA GLY A 14 -10.466 10.484 -20.927 1.00 2.12 C ATOM 231 C GLY A 14 -10.911 9.193 -20.271 1.00 75.42 C ATOM 232 O GLY A 14 -12.099 8.996 -20.015 1.00 63.11 O ATOM 0 H GLY A 14 -12.414 10.923 -21.563 1.00 54.42 H new ATOM 0 HA2 GLY A 14 -9.520 10.319 -21.442 1.00 2.12 H new ATOM 0 HA3 GLY A 14 -10.283 11.234 -20.158 1.00 2.12 H new ATOM 236 N GLU A 15 -9.955 8.308 -19.998 1.00 72.23 N ATOM 237 CA GLU A 15 -10.257 7.028 -19.371 1.00 3.51 C ATOM 238 C GLU A 15 -9.150 6.622 -18.402 1.00 1.22 C ATOM 239 O GLU A 15 -7.979 6.544 -18.777 1.00 65.14 O ATOM 240 CB GLU A 15 -10.442 5.943 -20.435 1.00 14.14 C ATOM 241 CG GLU A 15 -11.718 6.096 -21.244 1.00 35.14 C ATOM 242 CD GLU A 15 -11.775 5.151 -22.428 1.00 55.32 C ATOM 243 OE1 GLU A 15 -10.805 4.391 -22.626 1.00 22.32 O ATOM 244 OE2 GLU A 15 -12.789 5.172 -23.157 1.00 15.31 O1- ATOM 0 H GLU A 15 -8.966 8.455 -20.202 1.00 72.23 H new ATOM 0 HA GLU A 15 -11.185 7.138 -18.810 1.00 3.51 H new ATOM 0 HB2 GLU A 15 -9.588 5.961 -21.112 1.00 14.14 H new ATOM 0 HB3 GLU A 15 -10.444 4.967 -19.950 1.00 14.14 H new ATOM 0 HG2 GLU A 15 -12.577 5.915 -20.598 1.00 35.14 H new ATOM 0 HG3 GLU A 15 -11.797 7.123 -21.600 1.00 35.14 H new ATOM 251 N THR A 16 -9.527 6.365 -17.154 1.00 21.54 N ATOM 252 CA THR A 16 -8.567 5.969 -16.131 1.00 1.20 C ATOM 253 C THR A 16 -9.266 5.305 -14.949 1.00 52.23 C ATOM 254 O THR A 16 -10.384 5.673 -14.588 1.00 32.01 O ATOM 255 CB THR A 16 -7.759 7.177 -15.622 1.00 21.41 C ATOM 256 OG1 THR A 16 -7.008 6.810 -14.460 1.00 33.41 O ATOM 257 CG2 THR A 16 -8.679 8.343 -15.290 1.00 3.32 C ATOM 0 H THR A 16 -10.491 6.424 -16.827 1.00 21.54 H new ATOM 0 HA THR A 16 -7.886 5.255 -16.595 1.00 1.20 H new ATOM 0 HB THR A 16 -7.076 7.487 -16.412 1.00 21.41 H new ATOM 0 HG1 THR A 16 -6.496 7.583 -14.144 1.00 33.41 H new ATOM 0 HG21 THR A 16 -8.085 9.184 -14.933 1.00 3.32 H new ATOM 0 HG22 THR A 16 -9.228 8.640 -16.184 1.00 3.32 H new ATOM 0 HG23 THR A 16 -9.384 8.041 -14.515 1.00 3.32 H new ATOM 265 N THR A 17 -8.599 4.324 -14.351 1.00 42.53 N ATOM 266 CA THR A 17 -9.156 3.607 -13.209 1.00 1.45 C ATOM 267 C THR A 17 -8.187 3.609 -12.033 1.00 74.25 C ATOM 268 O THR A 17 -6.969 3.614 -12.216 1.00 42.51 O ATOM 269 CB THR A 17 -9.499 2.151 -13.574 1.00 43.21 C ATOM 270 OG1 THR A 17 -10.240 2.114 -14.799 1.00 52.43 O ATOM 271 CG2 THR A 17 -10.308 1.492 -12.466 1.00 13.34 C ATOM 0 H THR A 17 -7.673 4.007 -14.637 1.00 42.53 H new ATOM 0 HA THR A 17 -10.070 4.128 -12.924 1.00 1.45 H new ATOM 0 HB THR A 17 -8.566 1.601 -13.698 1.00 43.21 H new ATOM 0 HG1 THR A 17 -9.653 2.359 -15.544 1.00 52.43 H new ATOM 0 HG21 THR A 17 -10.539 0.464 -12.746 1.00 13.34 H new ATOM 0 HG22 THR A 17 -9.730 1.495 -11.542 1.00 13.34 H new ATOM 0 HG23 THR A 17 -11.236 2.044 -12.315 1.00 13.34 H new ATOM 279 N THR A 18 -8.735 3.607 -10.821 1.00 40.42 N ATOM 280 CA THR A 18 -7.918 3.609 -9.614 1.00 72.45 C ATOM 281 C THR A 18 -8.560 2.769 -8.516 1.00 70.13 C ATOM 282 O THR A 18 -9.770 2.550 -8.516 1.00 43.25 O ATOM 283 CB THR A 18 -7.699 5.040 -9.086 1.00 73.30 C ATOM 284 OG1 THR A 18 -6.732 5.030 -8.031 1.00 32.51 O ATOM 285 CG2 THR A 18 -9.003 5.637 -8.581 1.00 71.22 C ATOM 0 H THR A 18 -9.741 3.604 -10.650 1.00 40.42 H new ATOM 0 HA THR A 18 -6.954 3.177 -9.884 1.00 72.45 H new ATOM 0 HB THR A 18 -7.332 5.654 -9.908 1.00 73.30 H new ATOM 0 HG1 THR A 18 -6.597 5.943 -7.702 1.00 32.51 H new ATOM 0 HG21 THR A 18 -8.822 6.647 -8.214 1.00 71.22 H new ATOM 0 HG22 THR A 18 -9.727 5.671 -9.395 1.00 71.22 H new ATOM 0 HG23 THR A 18 -9.396 5.021 -7.772 1.00 71.22 H new ATOM 293 N GLU A 19 -7.739 2.301 -7.579 1.00 13.01 N ATOM 294 CA GLU A 19 -8.227 1.484 -6.475 1.00 53.14 C ATOM 295 C GLU A 19 -8.747 2.359 -5.338 1.00 63.34 C ATOM 296 O GLU A 19 -8.294 3.489 -5.154 1.00 14.04 O ATOM 297 CB GLU A 19 -7.117 0.566 -5.960 1.00 12.24 C ATOM 298 CG GLU A 19 -7.631 -0.645 -5.200 1.00 52.52 C ATOM 299 CD GLU A 19 -7.848 -1.848 -6.099 1.00 43.01 C ATOM 300 OE1 GLU A 19 -6.967 -2.127 -6.938 1.00 34.33 O ATOM 301 OE2 GLU A 19 -8.898 -2.509 -5.963 1.00 40.31 O1- ATOM 0 H GLU A 19 -6.734 2.474 -7.564 1.00 13.01 H new ATOM 0 HA GLU A 19 -9.050 0.873 -6.846 1.00 53.14 H new ATOM 0 HB2 GLU A 19 -6.517 0.226 -6.804 1.00 12.24 H new ATOM 0 HB3 GLU A 19 -6.456 1.139 -5.309 1.00 12.24 H new ATOM 0 HG2 GLU A 19 -6.921 -0.906 -4.415 1.00 52.52 H new ATOM 0 HG3 GLU A 19 -8.570 -0.389 -4.708 1.00 52.52 H new ATOM 308 N ALA A 20 -9.701 1.831 -4.580 1.00 73.01 N ATOM 309 CA ALA A 20 -10.282 2.562 -3.461 1.00 24.33 C ATOM 310 C ALA A 20 -10.574 1.631 -2.289 1.00 50.12 C ATOM 311 O ALA A 20 -10.416 0.415 -2.395 1.00 0.24 O ATOM 312 CB ALA A 20 -11.552 3.276 -3.900 1.00 21.43 C ATOM 0 H ALA A 20 -10.089 0.898 -4.721 1.00 73.01 H new ATOM 0 HA ALA A 20 -9.557 3.305 -3.128 1.00 24.33 H new ATOM 0 HB1 ALA A 20 -11.976 3.818 -3.054 1.00 21.43 H new ATOM 0 HB2 ALA A 20 -11.317 3.978 -4.700 1.00 21.43 H new ATOM 0 HB3 ALA A 20 -12.275 2.544 -4.261 1.00 21.43 H new ATOM 318 N VAL A 21 -11.000 2.211 -1.171 1.00 62.00 N ATOM 319 CA VAL A 21 -11.315 1.433 0.021 1.00 60.23 C ATOM 320 C VAL A 21 -12.775 0.994 0.021 1.00 63.31 C ATOM 321 O VAL A 21 -13.108 -0.089 0.504 1.00 62.31 O ATOM 322 CB VAL A 21 -11.031 2.234 1.306 1.00 33.45 C ATOM 323 CG1 VAL A 21 -9.554 2.585 1.402 1.00 12.12 C ATOM 324 CG2 VAL A 21 -11.888 3.490 1.349 1.00 32.32 C ATOM 0 H VAL A 21 -11.135 3.217 -1.066 1.00 62.00 H new ATOM 0 HA VAL A 21 -10.674 0.552 0.002 1.00 60.23 H new ATOM 0 HB VAL A 21 -11.289 1.614 2.164 1.00 33.45 H new ATOM 0 HG11 VAL A 21 -9.373 3.151 2.316 1.00 12.12 H new ATOM 0 HG12 VAL A 21 -8.963 1.669 1.419 1.00 12.12 H new ATOM 0 HG13 VAL A 21 -9.266 3.187 0.540 1.00 12.12 H new ATOM 0 HG21 VAL A 21 -11.675 4.044 2.263 1.00 32.32 H new ATOM 0 HG22 VAL A 21 -11.662 4.115 0.485 1.00 32.32 H new ATOM 0 HG23 VAL A 21 -12.942 3.212 1.330 1.00 32.32 H new ATOM 334 N ASP A 22 -13.641 1.840 -0.523 1.00 14.51 N ATOM 335 CA ASP A 22 -15.067 1.539 -0.587 1.00 72.04 C ATOM 336 C ASP A 22 -15.699 2.165 -1.826 1.00 35.04 C ATOM 337 O ASP A 22 -15.030 2.855 -2.595 1.00 35.31 O ATOM 338 CB ASP A 22 -15.774 2.043 0.672 1.00 62.42 C ATOM 339 CG ASP A 22 -16.985 1.206 1.030 1.00 14.11 C ATOM 340 OD1 ASP A 22 -18.113 1.742 0.984 1.00 44.22 O ATOM 341 OD2 ASP A 22 -16.807 0.014 1.355 1.00 52.14 O1- ATOM 0 H ASP A 22 -13.381 2.740 -0.926 1.00 14.51 H new ATOM 0 HA ASP A 22 -15.182 0.457 -0.650 1.00 72.04 H new ATOM 0 HB2 ASP A 22 -15.072 2.037 1.506 1.00 62.42 H new ATOM 0 HB3 ASP A 22 -16.082 3.078 0.522 1.00 62.42 H new ATOM 346 N ALA A 23 -16.991 1.919 -2.014 1.00 2.12 N ATOM 347 CA ALA A 23 -17.714 2.459 -3.158 1.00 14.43 C ATOM 348 C ALA A 23 -17.942 3.960 -3.005 1.00 10.12 C ATOM 349 O ALA A 23 -17.696 4.732 -3.931 1.00 2.51 O ATOM 350 CB ALA A 23 -19.042 1.737 -3.333 1.00 21.14 C ATOM 0 H ALA A 23 -17.559 1.348 -1.388 1.00 2.12 H new ATOM 0 HA ALA A 23 -17.106 2.299 -4.048 1.00 14.43 H new ATOM 0 HB1 ALA A 23 -19.571 2.151 -4.191 1.00 21.14 H new ATOM 0 HB2 ALA A 23 -18.860 0.675 -3.497 1.00 21.14 H new ATOM 0 HB3 ALA A 23 -19.648 1.867 -2.436 1.00 21.14 H new ATOM 356 N ALA A 24 -18.415 4.365 -1.830 1.00 41.32 N ATOM 357 CA ALA A 24 -18.675 5.773 -1.556 1.00 52.32 C ATOM 358 C ALA A 24 -17.380 6.578 -1.545 1.00 3.04 C ATOM 359 O ALA A 24 -17.329 7.698 -2.053 1.00 1.34 O ATOM 360 CB ALA A 24 -19.405 5.926 -0.230 1.00 11.32 C ATOM 0 H ALA A 24 -18.626 3.738 -1.053 1.00 41.32 H new ATOM 0 HA ALA A 24 -19.308 6.163 -2.354 1.00 52.32 H new ATOM 0 HB1 ALA A 24 -19.593 6.982 -0.038 1.00 11.32 H new ATOM 0 HB2 ALA A 24 -20.354 5.391 -0.273 1.00 11.32 H new ATOM 0 HB3 ALA A 24 -18.792 5.515 0.572 1.00 11.32 H new ATOM 366 N THR A 25 -16.334 6.000 -0.962 1.00 70.42 N ATOM 367 CA THR A 25 -15.040 6.665 -0.883 1.00 34.03 C ATOM 368 C THR A 25 -14.446 6.878 -2.270 1.00 61.00 C ATOM 369 O THR A 25 -13.744 7.861 -2.512 1.00 73.14 O ATOM 370 CB THR A 25 -14.045 5.857 -0.030 1.00 5.30 C ATOM 371 OG1 THR A 25 -14.362 4.463 -0.095 1.00 15.25 O ATOM 372 CG2 THR A 25 -14.072 6.321 1.419 1.00 11.43 C ATOM 0 H THR A 25 -16.358 5.073 -0.538 1.00 70.42 H new ATOM 0 HA THR A 25 -15.210 7.633 -0.411 1.00 34.03 H new ATOM 0 HB THR A 25 -13.044 6.020 -0.429 1.00 5.30 H new ATOM 0 HG1 THR A 25 -14.473 4.196 -1.031 1.00 15.25 H new ATOM 0 HG21 THR A 25 -13.361 5.736 2.002 1.00 11.43 H new ATOM 0 HG22 THR A 25 -13.801 7.375 1.468 1.00 11.43 H new ATOM 0 HG23 THR A 25 -15.074 6.185 1.826 1.00 11.43 H new ATOM 380 N ALA A 26 -14.732 5.953 -3.180 1.00 54.42 N ATOM 381 CA ALA A 26 -14.228 6.043 -4.545 1.00 12.11 C ATOM 382 C ALA A 26 -15.100 6.962 -5.394 1.00 53.12 C ATOM 383 O ALA A 26 -14.613 7.615 -6.317 1.00 31.01 O ATOM 384 CB ALA A 26 -14.153 4.658 -5.171 1.00 51.23 C ATOM 0 H ALA A 26 -15.310 5.133 -2.997 1.00 54.42 H new ATOM 0 HA ALA A 26 -13.226 6.469 -4.508 1.00 12.11 H new ATOM 0 HB1 ALA A 26 -13.775 4.739 -6.190 1.00 51.23 H new ATOM 0 HB2 ALA A 26 -13.483 4.029 -4.585 1.00 51.23 H new ATOM 0 HB3 ALA A 26 -15.147 4.212 -5.187 1.00 51.23 H new ATOM 390 N GLU A 27 -16.389 7.007 -5.075 1.00 73.04 N ATOM 391 CA GLU A 27 -17.328 7.847 -5.810 1.00 71.40 C ATOM 392 C GLU A 27 -17.190 9.309 -5.396 1.00 11.11 C ATOM 393 O GLU A 27 -17.188 10.208 -6.238 1.00 0.04 O ATOM 394 CB GLU A 27 -18.763 7.371 -5.575 1.00 72.31 C ATOM 395 CG GLU A 27 -19.810 8.234 -6.259 1.00 42.04 C ATOM 396 CD GLU A 27 -21.225 7.853 -5.872 1.00 71.33 C ATOM 397 OE1 GLU A 27 -21.434 6.693 -5.460 1.00 10.02 O ATOM 398 OE2 GLU A 27 -22.123 8.713 -5.980 1.00 20.54 O1- ATOM 0 H GLU A 27 -16.807 6.473 -4.313 1.00 73.04 H new ATOM 0 HA GLU A 27 -17.095 7.766 -6.872 1.00 71.40 H new ATOM 0 HB2 GLU A 27 -18.860 6.346 -5.932 1.00 72.31 H new ATOM 0 HB3 GLU A 27 -18.961 7.355 -4.503 1.00 72.31 H new ATOM 0 HG2 GLU A 27 -19.637 9.279 -6.004 1.00 42.04 H new ATOM 0 HG3 GLU A 27 -19.697 8.147 -7.340 1.00 42.04 H new ATOM 405 N LYS A 28 -17.075 9.540 -4.092 1.00 10.01 N ATOM 406 CA LYS A 28 -16.936 10.892 -3.564 1.00 10.25 C ATOM 407 C LYS A 28 -15.726 11.592 -4.172 1.00 55.23 C ATOM 408 O LYS A 28 -15.688 12.819 -4.269 1.00 23.34 O ATOM 409 CB LYS A 28 -16.805 10.855 -2.040 1.00 24.34 C ATOM 410 CG LYS A 28 -15.529 10.188 -1.556 1.00 52.51 C ATOM 411 CD LYS A 28 -15.407 10.250 -0.042 1.00 61.24 C ATOM 412 CE LYS A 28 -14.926 11.618 0.422 1.00 2.13 C ATOM 413 NZ LYS A 28 -13.440 11.700 0.456 1.00 74.13 N1+ ATOM 0 H LYS A 28 -17.075 8.808 -3.382 1.00 10.01 H new ATOM 0 HA LYS A 28 -17.831 11.454 -3.832 1.00 10.25 H new ATOM 0 HB2 LYS A 28 -16.841 11.874 -1.656 1.00 24.34 H new ATOM 0 HB3 LYS A 28 -17.662 10.327 -1.623 1.00 24.34 H new ATOM 0 HG2 LYS A 28 -15.515 9.148 -1.881 1.00 52.51 H new ATOM 0 HG3 LYS A 28 -14.667 10.675 -2.012 1.00 52.51 H new ATOM 0 HD2 LYS A 28 -16.373 10.030 0.412 1.00 61.24 H new ATOM 0 HD3 LYS A 28 -14.712 9.483 0.300 1.00 61.24 H new ATOM 0 HE2 LYS A 28 -15.317 12.386 -0.245 1.00 2.13 H new ATOM 0 HE3 LYS A 28 -15.324 11.826 1.415 1.00 2.13 H new ATOM 0 HZ1 LYS A 28 -13.152 12.646 0.777 1.00 74.13 H new ATOM 0 HZ2 LYS A 28 -13.068 10.984 1.112 1.00 74.13 H new ATOM 0 HZ3 LYS A 28 -13.061 11.527 -0.497 1.00 74.13 H new ATOM 427 N VAL A 29 -14.737 10.805 -4.584 1.00 41.13 N ATOM 428 CA VAL A 29 -13.526 11.349 -5.186 1.00 14.40 C ATOM 429 C VAL A 29 -13.689 11.519 -6.693 1.00 73.51 C ATOM 430 O VAL A 29 -13.529 12.618 -7.225 1.00 24.14 O ATOM 431 CB VAL A 29 -12.308 10.446 -4.911 1.00 33.20 C ATOM 432 CG1 VAL A 29 -11.058 11.026 -5.557 1.00 72.20 C ATOM 433 CG2 VAL A 29 -12.110 10.260 -3.416 1.00 73.11 C ATOM 0 H VAL A 29 -14.751 9.788 -4.512 1.00 41.13 H new ATOM 0 HA VAL A 29 -13.357 12.324 -4.730 1.00 14.40 H new ATOM 0 HB VAL A 29 -12.495 9.467 -5.352 1.00 33.20 H new ATOM 0 HG11 VAL A 29 -10.208 10.376 -5.353 1.00 72.20 H new ATOM 0 HG12 VAL A 29 -11.207 11.101 -6.634 1.00 72.20 H new ATOM 0 HG13 VAL A 29 -10.863 12.017 -5.147 1.00 72.20 H new ATOM 0 HG21 VAL A 29 -11.246 9.620 -3.240 1.00 73.11 H new ATOM 0 HG22 VAL A 29 -11.944 11.230 -2.947 1.00 73.11 H new ATOM 0 HG23 VAL A 29 -12.998 9.797 -2.986 1.00 73.11 H new ATOM 443 N PHE A 30 -14.010 10.424 -7.374 1.00 31.13 N ATOM 444 CA PHE A 30 -14.195 10.452 -8.821 1.00 54.20 C ATOM 445 C PHE A 30 -15.269 11.462 -9.213 1.00 53.23 C ATOM 446 O PHE A 30 -15.289 11.961 -10.338 1.00 31.03 O ATOM 447 CB PHE A 30 -14.574 9.061 -9.334 1.00 40.11 C ATOM 448 CG PHE A 30 -13.401 8.264 -9.827 1.00 32.43 C ATOM 449 CD1 PHE A 30 -12.599 8.745 -10.849 1.00 21.02 C ATOM 450 CD2 PHE A 30 -13.101 7.032 -9.269 1.00 32.20 C ATOM 451 CE1 PHE A 30 -11.518 8.014 -11.305 1.00 24.24 C ATOM 452 CE2 PHE A 30 -12.021 6.296 -9.720 1.00 1.05 C ATOM 453 CZ PHE A 30 -11.229 6.787 -10.740 1.00 12.32 C ATOM 0 H PHE A 30 -14.147 9.507 -6.948 1.00 31.13 H new ATOM 0 HA PHE A 30 -13.253 10.756 -9.277 1.00 54.20 H new ATOM 0 HB2 PHE A 30 -15.067 8.509 -8.534 1.00 40.11 H new ATOM 0 HB3 PHE A 30 -15.298 9.165 -10.142 1.00 40.11 H new ATOM 0 HD1 PHE A 30 -12.821 9.703 -11.295 1.00 21.02 H new ATOM 0 HD2 PHE A 30 -13.718 6.642 -8.473 1.00 32.20 H new ATOM 0 HE1 PHE A 30 -10.900 8.402 -12.102 1.00 24.24 H new ATOM 0 HE2 PHE A 30 -11.797 5.338 -9.275 1.00 1.05 H new ATOM 0 HZ PHE A 30 -10.386 6.213 -11.095 1.00 12.32 H new ATOM 463 N LYS A 31 -16.164 11.759 -8.275 1.00 3.11 N ATOM 464 CA LYS A 31 -17.242 12.709 -8.520 1.00 43.23 C ATOM 465 C LYS A 31 -16.695 14.124 -8.677 1.00 44.53 C ATOM 466 O LYS A 31 -17.250 14.933 -9.420 1.00 34.13 O ATOM 467 CB LYS A 31 -18.256 12.666 -7.375 1.00 74.45 C ATOM 468 CG LYS A 31 -19.379 13.680 -7.518 1.00 54.22 C ATOM 469 CD LYS A 31 -20.248 13.729 -6.273 1.00 4.42 C ATOM 470 CE LYS A 31 -20.846 15.112 -6.064 1.00 24.34 C ATOM 471 NZ LYS A 31 -22.066 15.319 -6.892 1.00 73.33 N1+ ATOM 0 H LYS A 31 -16.163 11.355 -7.338 1.00 3.11 H new ATOM 0 HA LYS A 31 -17.739 12.426 -9.448 1.00 43.23 H new ATOM 0 HB2 LYS A 31 -18.686 11.666 -7.319 1.00 74.45 H new ATOM 0 HB3 LYS A 31 -17.736 12.843 -6.433 1.00 74.45 H new ATOM 0 HG2 LYS A 31 -18.957 14.667 -7.707 1.00 54.22 H new ATOM 0 HG3 LYS A 31 -19.993 13.425 -8.382 1.00 54.22 H new ATOM 0 HD2 LYS A 31 -21.049 12.994 -6.358 1.00 4.42 H new ATOM 0 HD3 LYS A 31 -19.653 13.453 -5.402 1.00 4.42 H new ATOM 0 HE2 LYS A 31 -21.095 15.245 -5.011 1.00 24.34 H new ATOM 0 HE3 LYS A 31 -20.104 15.870 -6.314 1.00 24.34 H new ATOM 0 HZ1 LYS A 31 -21.877 16.043 -7.614 1.00 73.33 H new ATOM 0 HZ2 LYS A 31 -22.326 14.426 -7.357 1.00 73.33 H new ATOM 0 HZ3 LYS A 31 -22.849 15.633 -6.284 1.00 73.33 H new ATOM 485 N GLN A 32 -15.605 14.412 -7.975 1.00 54.40 N ATOM 486 CA GLN A 32 -14.984 15.730 -8.038 1.00 54.13 C ATOM 487 C GLN A 32 -13.974 15.802 -9.180 1.00 51.02 C ATOM 488 O GLN A 32 -13.637 16.886 -9.657 1.00 60.30 O ATOM 489 CB GLN A 32 -14.296 16.057 -6.712 1.00 62.04 C ATOM 490 CG GLN A 32 -13.424 17.302 -6.769 1.00 65.45 C ATOM 491 CD GLN A 32 -12.721 17.584 -5.456 1.00 3.31 C ATOM 492 OE1 GLN A 32 -12.734 18.711 -4.961 1.00 21.30 O ATOM 493 NE2 GLN A 32 -12.102 16.557 -4.885 1.00 53.31 N ATOM 0 H GLN A 32 -15.134 13.752 -7.357 1.00 54.40 H new ATOM 0 HA GLN A 32 -15.768 16.465 -8.223 1.00 54.13 H new ATOM 0 HB2 GLN A 32 -15.055 16.190 -5.942 1.00 62.04 H new ATOM 0 HB3 GLN A 32 -13.683 15.208 -6.411 1.00 62.04 H new ATOM 0 HG2 GLN A 32 -12.680 17.184 -7.557 1.00 65.45 H new ATOM 0 HG3 GLN A 32 -14.040 18.160 -7.038 1.00 65.45 H new ATOM 0 HE21 GLN A 32 -12.117 15.640 -5.331 1.00 53.31 H new ATOM 0 HE22 GLN A 32 -11.611 16.685 -4.000 1.00 53.31 H new ATOM 502 N TYR A 33 -13.495 14.641 -9.613 1.00 2.51 N ATOM 503 CA TYR A 33 -12.522 14.573 -10.696 1.00 11.02 C ATOM 504 C TYR A 33 -13.032 15.305 -11.934 1.00 42.13 C ATOM 505 O TYR A 33 -12.403 16.250 -12.412 1.00 63.24 O ATOM 506 CB TYR A 33 -12.217 13.114 -11.044 1.00 15.35 C ATOM 507 CG TYR A 33 -10.782 12.717 -10.780 1.00 61.10 C ATOM 508 CD1 TYR A 33 -9.728 13.474 -11.277 1.00 41.15 C ATOM 509 CD2 TYR A 33 -10.480 11.583 -10.035 1.00 53.51 C ATOM 510 CE1 TYR A 33 -8.416 13.116 -11.038 1.00 23.03 C ATOM 511 CE2 TYR A 33 -9.170 11.218 -9.791 1.00 50.10 C ATOM 512 CZ TYR A 33 -8.141 11.987 -10.295 1.00 54.23 C ATOM 513 OH TYR A 33 -6.836 11.625 -10.055 1.00 42.34 O ATOM 0 H TYR A 33 -13.765 13.735 -9.231 1.00 2.51 H new ATOM 0 HA TYR A 33 -11.607 15.060 -10.359 1.00 11.02 H new ATOM 0 HB2 TYR A 33 -12.877 12.466 -10.467 1.00 15.35 H new ATOM 0 HB3 TYR A 33 -12.444 12.945 -12.096 1.00 15.35 H new ATOM 0 HD1 TYR A 33 -9.939 14.358 -11.861 1.00 41.15 H new ATOM 0 HD2 TYR A 33 -11.282 10.977 -9.640 1.00 53.51 H new ATOM 0 HE1 TYR A 33 -7.609 13.717 -11.431 1.00 23.03 H new ATOM 0 HE2 TYR A 33 -8.952 10.335 -9.209 1.00 50.10 H new ATOM 0 HH TYR A 33 -6.817 10.807 -9.516 1.00 42.34 H new ATOM 523 N PHE A 34 -14.174 14.863 -12.447 1.00 42.53 N ATOM 524 CA PHE A 34 -14.770 15.475 -13.628 1.00 12.11 C ATOM 525 C PHE A 34 -15.360 16.842 -13.294 1.00 72.21 C ATOM 526 O PHE A 34 -15.521 17.692 -14.169 1.00 45.01 O ATOM 527 CB PHE A 34 -15.857 14.567 -14.207 1.00 1.31 C ATOM 528 CG PHE A 34 -17.164 14.651 -13.472 1.00 2.03 C ATOM 529 CD1 PHE A 34 -17.433 13.802 -12.411 1.00 62.13 C ATOM 530 CD2 PHE A 34 -18.123 15.579 -13.842 1.00 32.51 C ATOM 531 CE1 PHE A 34 -18.634 13.877 -11.732 1.00 32.44 C ATOM 532 CE2 PHE A 34 -19.327 15.658 -13.167 1.00 32.40 C ATOM 533 CZ PHE A 34 -19.582 14.806 -12.111 1.00 11.44 C ATOM 0 H PHE A 34 -14.706 14.082 -12.063 1.00 42.53 H new ATOM 0 HA PHE A 34 -13.984 15.609 -14.371 1.00 12.11 H new ATOM 0 HB2 PHE A 34 -16.020 14.830 -15.252 1.00 1.31 H new ATOM 0 HB3 PHE A 34 -15.505 13.536 -14.189 1.00 1.31 H new ATOM 0 HD1 PHE A 34 -16.695 13.073 -12.111 1.00 62.13 H new ATOM 0 HD2 PHE A 34 -17.928 16.248 -14.667 1.00 32.51 H new ATOM 0 HE1 PHE A 34 -18.831 13.210 -10.906 1.00 32.44 H new ATOM 0 HE2 PHE A 34 -20.067 16.385 -13.465 1.00 32.40 H new ATOM 0 HZ PHE A 34 -20.522 14.866 -11.582 1.00 11.44 H new ATOM 543 N ASN A 35 -15.680 17.046 -12.020 1.00 73.45 N ATOM 544 CA ASN A 35 -16.254 18.309 -11.569 1.00 33.25 C ATOM 545 C ASN A 35 -15.310 19.471 -11.864 1.00 1.54 C ATOM 546 O ASN A 35 -15.703 20.461 -12.482 1.00 24.15 O ATOM 547 CB ASN A 35 -16.554 18.250 -10.070 1.00 33.43 C ATOM 548 CG ASN A 35 -17.019 19.585 -9.520 1.00 42.23 C ATOM 549 OD1 ASN A 35 -17.968 20.181 -10.028 1.00 2.52 O ATOM 550 ND2 ASN A 35 -16.349 20.059 -8.476 1.00 32.14 N ATOM 0 H ASN A 35 -15.552 16.354 -11.282 1.00 73.45 H new ATOM 0 HA ASN A 35 -17.184 18.472 -12.113 1.00 33.25 H new ATOM 0 HB2 ASN A 35 -17.320 17.497 -9.885 1.00 33.43 H new ATOM 0 HB3 ASN A 35 -15.659 17.932 -9.535 1.00 33.43 H new ATOM 0 HD21 ASN A 35 -16.615 20.952 -8.062 1.00 32.14 H new ATOM 0 HD22 ASN A 35 -15.568 19.530 -8.088 1.00 32.14 H new ATOM 557 N ASP A 36 -14.066 19.343 -11.418 1.00 44.34 N ATOM 558 CA ASP A 36 -13.065 20.381 -11.635 1.00 21.30 C ATOM 559 C ASP A 36 -12.767 20.546 -13.122 1.00 70.33 C ATOM 560 O ASP A 36 -12.324 21.606 -13.563 1.00 55.04 O ATOM 561 CB ASP A 36 -11.779 20.047 -10.879 1.00 43.24 C ATOM 562 CG ASP A 36 -10.713 21.110 -11.050 1.00 4.41 C ATOM 563 OD1 ASP A 36 -10.953 22.263 -10.633 1.00 2.20 O ATOM 564 OD2 ASP A 36 -9.638 20.791 -11.600 1.00 61.40 O1- ATOM 0 H ASP A 36 -13.726 18.530 -10.904 1.00 44.34 H new ATOM 0 HA ASP A 36 -13.465 21.321 -11.256 1.00 21.30 H new ATOM 0 HB2 ASP A 36 -12.004 19.930 -9.819 1.00 43.24 H new ATOM 0 HB3 ASP A 36 -11.393 19.090 -11.230 1.00 43.24 H new ATOM 569 N ASN A 37 -13.012 19.489 -13.890 1.00 62.30 N ATOM 570 CA ASN A 37 -12.768 19.516 -15.328 1.00 65.45 C ATOM 571 C ASN A 37 -13.804 20.381 -16.040 1.00 70.24 C ATOM 572 O ASN A 37 -13.598 20.806 -17.176 1.00 53.41 O ATOM 573 CB ASN A 37 -12.794 18.095 -15.897 1.00 52.22 C ATOM 574 CG ASN A 37 -11.982 17.968 -17.171 1.00 53.40 C ATOM 575 OD1 ASN A 37 -11.130 16.951 -17.231 1.00 51.53 O flip ATOM 576 ND2 ASN A 37 -12.117 18.775 -18.091 1.00 45.32 N flip ATOM 0 H ASN A 37 -13.379 18.604 -13.541 1.00 62.30 H new ATOM 0 HA ASN A 37 -11.782 19.950 -15.496 1.00 65.45 H new ATOM 0 HB2 ASN A 37 -12.406 17.401 -15.151 1.00 52.22 H new ATOM 0 HB3 ASN A 37 -13.826 17.805 -16.096 1.00 52.22 H new ATOM 0 HD21 ASN A 37 -12.784 19.542 -18.003 1.00 45.32 H new ATOM 0 HD22 ASN A 37 -11.562 18.677 -18.941 1.00 45.32 H new ATOM 583 N GLY A 38 -14.918 20.638 -15.362 1.00 54.05 N ATOM 584 CA GLY A 38 -15.969 21.451 -15.944 1.00 5.14 C ATOM 585 C GLY A 38 -16.775 20.699 -16.985 1.00 54.24 C ATOM 586 O GLY A 38 -17.210 21.279 -17.980 1.00 71.03 O ATOM 0 H GLY A 38 -15.111 20.298 -14.420 1.00 54.05 H new ATOM 0 HA2 GLY A 38 -16.635 21.798 -15.154 1.00 5.14 H new ATOM 0 HA3 GLY A 38 -15.528 22.337 -16.401 1.00 5.14 H new ATOM 590 N ILE A 39 -16.974 19.406 -16.756 1.00 60.34 N ATOM 591 CA ILE A 39 -17.731 18.574 -17.683 1.00 44.40 C ATOM 592 C ILE A 39 -19.209 18.543 -17.309 1.00 2.10 C ATOM 593 O ILE A 39 -19.579 18.073 -16.234 1.00 10.14 O ATOM 594 CB ILE A 39 -17.191 17.132 -17.715 1.00 24.24 C ATOM 595 CG1 ILE A 39 -15.718 17.125 -18.126 1.00 3.03 C ATOM 596 CG2 ILE A 39 -18.017 16.279 -18.668 1.00 53.24 C ATOM 597 CD1 ILE A 39 -14.993 15.851 -17.754 1.00 35.53 C ATOM 0 H ILE A 39 -16.622 18.911 -15.936 1.00 60.34 H new ATOM 0 HA ILE A 39 -17.617 19.018 -18.672 1.00 44.40 H new ATOM 0 HB ILE A 39 -17.271 16.707 -16.715 1.00 24.24 H new ATOM 0 HG12 ILE A 39 -15.649 17.271 -19.204 1.00 3.03 H new ATOM 0 HG13 ILE A 39 -15.214 17.970 -17.657 1.00 3.03 H new ATOM 0 HG21 ILE A 39 -17.624 15.262 -18.680 1.00 53.24 H new ATOM 0 HG22 ILE A 39 -19.055 16.263 -18.335 1.00 53.24 H new ATOM 0 HG23 ILE A 39 -17.965 16.700 -19.672 1.00 53.24 H new ATOM 0 HD11 ILE A 39 -13.954 15.917 -18.076 1.00 35.53 H new ATOM 0 HD12 ILE A 39 -15.030 15.713 -16.673 1.00 35.53 H new ATOM 0 HD13 ILE A 39 -15.472 15.003 -18.244 1.00 35.53 H new ATOM 609 N ASP A 40 -20.051 19.046 -18.207 1.00 20.35 N ATOM 610 CA ASP A 40 -21.490 19.073 -17.974 1.00 53.35 C ATOM 611 C ASP A 40 -22.187 17.960 -18.750 1.00 4.11 C ATOM 612 O ASP A 40 -21.962 17.788 -19.947 1.00 0.33 O ATOM 613 CB ASP A 40 -22.067 20.431 -18.377 1.00 31.23 C ATOM 614 CG ASP A 40 -22.074 20.634 -19.879 1.00 31.21 C ATOM 615 OD1 ASP A 40 -21.044 21.088 -20.422 1.00 21.22 O ATOM 616 OD2 ASP A 40 -23.109 20.340 -20.513 1.00 71.32 O1- ATOM 0 H ASP A 40 -19.761 19.440 -19.102 1.00 20.35 H new ATOM 0 HA ASP A 40 -21.664 18.914 -16.910 1.00 53.35 H new ATOM 0 HB2 ASP A 40 -23.085 20.517 -17.997 1.00 31.23 H new ATOM 0 HB3 ASP A 40 -21.484 21.224 -17.909 1.00 31.23 H new ATOM 621 N GLY A 41 -23.035 17.204 -18.058 1.00 55.40 N ATOM 622 CA GLY A 41 -23.751 16.117 -18.698 1.00 14.51 C ATOM 623 C GLY A 41 -24.392 15.176 -17.696 1.00 22.14 C ATOM 624 O GLY A 41 -24.601 15.540 -16.539 1.00 52.24 O ATOM 0 H GLY A 41 -23.238 17.326 -17.066 1.00 55.40 H new ATOM 0 HA2 GLY A 41 -24.521 16.528 -19.351 1.00 14.51 H new ATOM 0 HA3 GLY A 41 -23.063 15.556 -19.331 1.00 14.51 H new ATOM 628 N GLU A 42 -24.705 13.963 -18.142 1.00 22.23 N ATOM 629 CA GLU A 42 -25.328 12.969 -17.275 1.00 24.32 C ATOM 630 C GLU A 42 -24.272 12.117 -16.578 1.00 40.41 C ATOM 631 O GLU A 42 -23.835 11.094 -17.106 1.00 44.00 O ATOM 632 CB GLU A 42 -26.268 12.073 -18.084 1.00 74.13 C ATOM 633 CG GLU A 42 -27.026 11.064 -17.238 1.00 15.41 C ATOM 634 CD GLU A 42 -28.291 11.643 -16.632 1.00 64.42 C ATOM 635 OE1 GLU A 42 -28.966 10.923 -15.868 1.00 3.52 O ATOM 636 OE2 GLU A 42 -28.604 12.817 -16.922 1.00 15.41 O1- ATOM 0 H GLU A 42 -24.538 13.645 -19.097 1.00 22.23 H new ATOM 0 HA GLU A 42 -25.904 13.497 -16.515 1.00 24.32 H new ATOM 0 HB2 GLU A 42 -26.984 12.699 -18.616 1.00 74.13 H new ATOM 0 HB3 GLU A 42 -25.689 11.540 -18.838 1.00 74.13 H new ATOM 0 HG2 GLU A 42 -27.284 10.201 -17.852 1.00 15.41 H new ATOM 0 HG3 GLU A 42 -26.377 10.704 -16.440 1.00 15.41 H new ATOM 643 N TRP A 43 -23.865 12.547 -15.389 1.00 74.03 N ATOM 644 CA TRP A 43 -22.859 11.825 -14.618 1.00 72.23 C ATOM 645 C TRP A 43 -23.512 10.815 -13.682 1.00 53.32 C ATOM 646 O TRP A 43 -24.404 11.159 -12.905 1.00 73.03 O ATOM 647 CB TRP A 43 -22.002 12.804 -13.814 1.00 52.43 C ATOM 648 CG TRP A 43 -22.804 13.701 -12.922 1.00 72.22 C ATOM 649 CD1 TRP A 43 -23.311 14.930 -13.236 1.00 3.11 C ATOM 650 CD2 TRP A 43 -23.190 13.440 -11.567 1.00 61.32 C ATOM 651 NE1 TRP A 43 -23.989 15.448 -12.159 1.00 72.22 N ATOM 652 CE2 TRP A 43 -23.930 14.553 -11.123 1.00 75.21 C ATOM 653 CE3 TRP A 43 -22.985 12.374 -10.688 1.00 15.44 C ATOM 654 CZ2 TRP A 43 -24.462 14.629 -9.839 1.00 14.53 C ATOM 655 CZ3 TRP A 43 -23.513 12.450 -9.414 1.00 63.13 C ATOM 656 CH2 TRP A 43 -24.246 13.570 -8.999 1.00 31.13 C ATOM 0 H TRP A 43 -24.216 13.392 -14.938 1.00 74.03 H new ATOM 0 HA TRP A 43 -22.221 11.285 -15.317 1.00 72.23 H new ATOM 0 HB2 TRP A 43 -21.292 12.241 -13.208 1.00 52.43 H new ATOM 0 HB3 TRP A 43 -21.419 13.415 -14.503 1.00 52.43 H new ATOM 0 HD1 TRP A 43 -23.196 15.422 -14.190 1.00 3.11 H new ATOM 0 HE1 TRP A 43 -24.460 16.352 -12.135 1.00 72.22 H new ATOM 0 HE3 TRP A 43 -22.423 11.506 -10.999 1.00 15.44 H new ATOM 0 HZ2 TRP A 43 -25.025 15.493 -9.517 1.00 14.53 H new ATOM 0 HZ3 TRP A 43 -23.358 11.632 -8.726 1.00 63.13 H new ATOM 0 HH2 TRP A 43 -24.648 13.598 -7.997 1.00 31.13 H new ATOM 667 N THR A 44 -23.063 9.566 -13.758 1.00 63.42 N ATOM 668 CA THR A 44 -23.606 8.506 -12.917 1.00 74.13 C ATOM 669 C THR A 44 -22.655 7.316 -12.852 1.00 30.20 C ATOM 670 O THR A 44 -21.688 7.239 -13.609 1.00 74.04 O ATOM 671 CB THR A 44 -24.976 8.026 -13.432 1.00 73.40 C ATOM 672 OG1 THR A 44 -25.057 8.208 -14.851 1.00 32.24 O ATOM 673 CG2 THR A 44 -26.105 8.784 -12.752 1.00 35.45 C ATOM 0 H THR A 44 -22.325 9.264 -14.393 1.00 63.42 H new ATOM 0 HA THR A 44 -23.729 8.926 -11.919 1.00 74.13 H new ATOM 0 HB THR A 44 -25.078 6.967 -13.196 1.00 73.40 H new ATOM 0 HG1 THR A 44 -25.930 7.899 -15.171 1.00 32.24 H new ATOM 0 HG21 THR A 44 -27.063 8.428 -13.132 1.00 35.45 H new ATOM 0 HG22 THR A 44 -26.057 8.619 -11.676 1.00 35.45 H new ATOM 0 HG23 THR A 44 -26.005 9.849 -12.961 1.00 35.45 H new ATOM 681 N TYR A 45 -22.937 6.390 -11.942 1.00 54.15 N ATOM 682 CA TYR A 45 -22.105 5.203 -11.776 1.00 42.10 C ATOM 683 C TYR A 45 -22.848 3.950 -12.226 1.00 71.14 C ATOM 684 O TYR A 45 -24.015 3.751 -11.886 1.00 24.54 O ATOM 685 CB TYR A 45 -21.673 5.058 -10.317 1.00 34.31 C ATOM 686 CG TYR A 45 -22.798 5.268 -9.328 1.00 43.04 C ATOM 687 CD1 TYR A 45 -23.694 4.246 -9.040 1.00 14.35 C ATOM 688 CD2 TYR A 45 -22.964 6.487 -8.683 1.00 20.21 C ATOM 689 CE1 TYR A 45 -24.724 4.434 -8.138 1.00 10.11 C ATOM 690 CE2 TYR A 45 -23.990 6.682 -7.779 1.00 25.54 C ATOM 691 CZ TYR A 45 -24.867 5.653 -7.510 1.00 41.33 C ATOM 692 OH TYR A 45 -25.892 5.844 -6.611 1.00 2.25 O ATOM 0 H TYR A 45 -23.735 6.438 -11.308 1.00 54.15 H new ATOM 0 HA TYR A 45 -21.219 5.321 -12.400 1.00 42.10 H new ATOM 0 HB2 TYR A 45 -21.251 4.064 -10.169 1.00 34.31 H new ATOM 0 HB3 TYR A 45 -20.879 5.775 -10.109 1.00 34.31 H new ATOM 0 HD1 TYR A 45 -23.584 3.289 -9.529 1.00 14.35 H new ATOM 0 HD2 TYR A 45 -22.279 7.296 -8.892 1.00 20.21 H new ATOM 0 HE1 TYR A 45 -25.413 3.630 -7.926 1.00 10.11 H new ATOM 0 HE2 TYR A 45 -24.105 7.636 -7.285 1.00 25.54 H new ATOM 0 HH TYR A 45 -25.851 6.757 -6.257 1.00 2.25 H new ATOM 702 N ASP A 46 -22.165 3.106 -12.991 1.00 32.11 N ATOM 703 CA ASP A 46 -22.758 1.870 -13.486 1.00 22.14 C ATOM 704 C ASP A 46 -22.711 0.779 -12.420 1.00 62.51 C ATOM 705 O ASP A 46 -21.690 0.589 -11.758 1.00 34.35 O ATOM 706 CB ASP A 46 -22.031 1.399 -14.747 1.00 13.44 C ATOM 707 CG ASP A 46 -22.923 0.579 -15.658 1.00 75.02 C ATOM 708 OD1 ASP A 46 -23.603 -0.338 -15.153 1.00 21.21 O ATOM 709 OD2 ASP A 46 -22.942 0.856 -16.875 1.00 71.21 O1- ATOM 0 H ASP A 46 -21.199 3.256 -13.282 1.00 32.11 H new ATOM 0 HA ASP A 46 -23.801 2.070 -13.730 1.00 22.14 H new ATOM 0 HB2 ASP A 46 -21.658 2.266 -15.293 1.00 13.44 H new ATOM 0 HB3 ASP A 46 -21.163 0.804 -14.462 1.00 13.44 H new ATOM 714 N ASP A 47 -23.820 0.066 -12.261 1.00 64.12 N ATOM 715 CA ASP A 47 -23.905 -1.006 -11.275 1.00 34.13 C ATOM 716 C ASP A 47 -23.117 -2.228 -11.733 1.00 51.31 C ATOM 717 O ASP A 47 -22.737 -3.073 -10.923 1.00 32.42 O ATOM 718 CB ASP A 47 -25.366 -1.388 -11.032 1.00 13.34 C ATOM 719 CG ASP A 47 -25.577 -2.034 -9.676 1.00 25.23 C ATOM 720 OD1 ASP A 47 -25.746 -3.270 -9.627 1.00 22.50 O ATOM 721 OD2 ASP A 47 -25.573 -1.302 -8.664 1.00 33.41 O1- ATOM 0 H ASP A 47 -24.673 0.210 -12.802 1.00 64.12 H new ATOM 0 HA ASP A 47 -23.471 -0.645 -10.342 1.00 34.13 H new ATOM 0 HB2 ASP A 47 -25.989 -0.497 -11.108 1.00 13.34 H new ATOM 0 HB3 ASP A 47 -25.694 -2.074 -11.813 1.00 13.34 H new ATOM 726 N ALA A 48 -22.874 -2.315 -13.037 1.00 3.34 N ATOM 727 CA ALA A 48 -22.129 -3.434 -13.602 1.00 34.15 C ATOM 728 C ALA A 48 -20.809 -3.642 -12.867 1.00 2.20 C ATOM 729 O ALA A 48 -20.670 -4.570 -12.069 1.00 13.04 O ATOM 730 CB ALA A 48 -21.878 -3.206 -15.085 1.00 54.35 C ATOM 0 H ALA A 48 -23.182 -1.624 -13.722 1.00 3.34 H new ATOM 0 HA ALA A 48 -22.729 -4.336 -13.480 1.00 34.15 H new ATOM 0 HB1 ALA A 48 -21.321 -4.049 -15.494 1.00 54.35 H new ATOM 0 HB2 ALA A 48 -22.831 -3.114 -15.606 1.00 54.35 H new ATOM 0 HB3 ALA A 48 -21.302 -2.291 -15.220 1.00 54.35 H new ATOM 736 N THR A 49 -19.841 -2.774 -13.141 1.00 23.03 N ATOM 737 CA THR A 49 -18.531 -2.863 -12.507 1.00 44.42 C ATOM 738 C THR A 49 -18.125 -1.529 -11.891 1.00 24.42 C ATOM 739 O THR A 49 -16.952 -1.159 -11.904 1.00 72.25 O ATOM 740 CB THR A 49 -17.450 -3.302 -13.512 1.00 65.43 C ATOM 741 OG1 THR A 49 -17.154 -2.229 -14.413 1.00 3.21 O ATOM 742 CG2 THR A 49 -17.905 -4.522 -14.300 1.00 35.54 C ATOM 0 H THR A 49 -19.939 -2.000 -13.798 1.00 23.03 H new ATOM 0 HA THR A 49 -18.611 -3.613 -11.720 1.00 44.42 H new ATOM 0 HB THR A 49 -16.552 -3.565 -12.953 1.00 65.43 H new ATOM 0 HG1 THR A 49 -16.465 -2.516 -15.048 1.00 3.21 H new ATOM 0 HG21 THR A 49 -17.125 -4.813 -15.003 1.00 35.54 H new ATOM 0 HG22 THR A 49 -18.101 -5.346 -13.614 1.00 35.54 H new ATOM 0 HG23 THR A 49 -18.816 -4.282 -14.848 1.00 35.54 H new ATOM 750 N LYS A 50 -19.104 -0.808 -11.354 1.00 22.21 N ATOM 751 CA LYS A 50 -18.849 0.485 -10.731 1.00 54.01 C ATOM 752 C LYS A 50 -18.104 1.411 -11.686 1.00 13.24 C ATOM 753 O LYS A 50 -17.129 2.061 -11.304 1.00 60.42 O ATOM 754 CB LYS A 50 -18.041 0.304 -9.444 1.00 74.11 C ATOM 755 CG LYS A 50 -18.623 -0.734 -8.501 1.00 70.41 C ATOM 756 CD LYS A 50 -19.902 -0.237 -7.845 1.00 60.23 C ATOM 757 CE LYS A 50 -20.282 -1.092 -6.646 1.00 12.31 C ATOM 758 NZ LYS A 50 -21.505 -0.582 -5.967 1.00 22.44 N1+ ATOM 0 H LYS A 50 -20.082 -1.098 -11.338 1.00 22.21 H new ATOM 0 HA LYS A 50 -19.810 0.939 -10.488 1.00 54.01 H new ATOM 0 HB2 LYS A 50 -17.022 0.017 -9.702 1.00 74.11 H new ATOM 0 HB3 LYS A 50 -17.981 1.261 -8.925 1.00 74.11 H new ATOM 0 HG2 LYS A 50 -18.828 -1.652 -9.051 1.00 70.41 H new ATOM 0 HG3 LYS A 50 -17.890 -0.980 -7.732 1.00 70.41 H new ATOM 0 HD2 LYS A 50 -19.771 0.798 -7.529 1.00 60.23 H new ATOM 0 HD3 LYS A 50 -20.713 -0.248 -8.573 1.00 60.23 H new ATOM 0 HE2 LYS A 50 -20.448 -2.119 -6.970 1.00 12.31 H new ATOM 0 HE3 LYS A 50 -19.454 -1.112 -5.937 1.00 12.31 H new ATOM 0 HZ1 LYS A 50 -21.731 -1.192 -5.155 1.00 22.44 H new ATOM 0 HZ2 LYS A 50 -21.338 0.389 -5.635 1.00 22.44 H new ATOM 0 HZ3 LYS A 50 -22.301 -0.587 -6.636 1.00 22.44 H new ATOM 772 N THR A 51 -18.570 1.470 -12.930 1.00 5.13 N ATOM 773 CA THR A 51 -17.947 2.317 -13.939 1.00 62.03 C ATOM 774 C THR A 51 -18.681 3.648 -14.069 1.00 61.41 C ATOM 775 O THR A 51 -19.869 3.684 -14.388 1.00 75.14 O ATOM 776 CB THR A 51 -17.919 1.624 -15.315 1.00 12.24 C ATOM 777 OG1 THR A 51 -17.297 0.339 -15.203 1.00 41.30 O ATOM 778 CG2 THR A 51 -17.167 2.470 -16.332 1.00 45.45 C ATOM 0 H THR A 51 -19.376 0.941 -13.262 1.00 5.13 H new ATOM 0 HA THR A 51 -16.924 2.499 -13.611 1.00 62.03 H new ATOM 0 HB THR A 51 -18.947 1.502 -15.657 1.00 12.24 H new ATOM 0 HG1 THR A 51 -17.874 -0.260 -14.684 1.00 41.30 H new ATOM 0 HG21 THR A 51 -17.160 1.960 -17.296 1.00 45.45 H new ATOM 0 HG22 THR A 51 -17.659 3.437 -16.436 1.00 45.45 H new ATOM 0 HG23 THR A 51 -16.142 2.620 -15.994 1.00 45.45 H new ATOM 786 N PHE A 52 -17.964 4.739 -13.820 1.00 75.33 N ATOM 787 CA PHE A 52 -18.548 6.073 -13.909 1.00 62.31 C ATOM 788 C PHE A 52 -18.636 6.533 -15.361 1.00 33.05 C ATOM 789 O PHE A 52 -17.659 6.461 -16.107 1.00 14.21 O ATOM 790 CB PHE A 52 -17.720 7.069 -13.095 1.00 44.53 C ATOM 791 CG PHE A 52 -18.498 8.276 -12.653 1.00 0.11 C ATOM 792 CD1 PHE A 52 -18.189 9.535 -13.144 1.00 32.13 C ATOM 793 CD2 PHE A 52 -19.539 8.152 -11.748 1.00 52.53 C ATOM 794 CE1 PHE A 52 -18.903 10.646 -12.740 1.00 70.23 C ATOM 795 CE2 PHE A 52 -20.257 9.259 -11.341 1.00 42.45 C ATOM 796 CZ PHE A 52 -19.938 10.509 -11.836 1.00 22.23 C ATOM 0 H PHE A 52 -16.979 4.726 -13.555 1.00 75.33 H new ATOM 0 HA PHE A 52 -19.557 6.029 -13.500 1.00 62.31 H new ATOM 0 HB2 PHE A 52 -17.319 6.563 -12.216 1.00 44.53 H new ATOM 0 HB3 PHE A 52 -16.868 7.394 -13.692 1.00 44.53 H new ATOM 0 HD1 PHE A 52 -17.380 9.648 -13.851 1.00 32.13 H new ATOM 0 HD2 PHE A 52 -19.792 7.178 -11.356 1.00 52.53 H new ATOM 0 HE1 PHE A 52 -18.652 11.621 -13.131 1.00 70.23 H new ATOM 0 HE2 PHE A 52 -21.068 9.148 -10.636 1.00 42.45 H new ATOM 0 HZ PHE A 52 -20.497 11.376 -11.517 1.00 22.23 H new ATOM 806 N THR A 53 -19.814 7.004 -15.756 1.00 44.51 N ATOM 807 CA THR A 53 -20.032 7.474 -17.118 1.00 4.44 C ATOM 808 C THR A 53 -20.598 8.890 -17.128 1.00 31.34 C ATOM 809 O THR A 53 -21.331 9.281 -16.218 1.00 4.23 O ATOM 810 CB THR A 53 -20.991 6.546 -17.887 1.00 54.11 C ATOM 811 OG1 THR A 53 -20.725 5.179 -17.548 1.00 65.42 O ATOM 812 CG2 THR A 53 -20.844 6.738 -19.388 1.00 60.43 C ATOM 0 H THR A 53 -20.633 7.070 -15.151 1.00 44.51 H new ATOM 0 HA THR A 53 -19.060 7.470 -17.612 1.00 4.44 H new ATOM 0 HB THR A 53 -22.012 6.800 -17.603 1.00 54.11 H new ATOM 0 HG1 THR A 53 -21.339 4.595 -18.039 1.00 65.42 H new ATOM 0 HG21 THR A 53 -21.532 6.072 -19.909 1.00 60.43 H new ATOM 0 HG22 THR A 53 -21.074 7.772 -19.647 1.00 60.43 H new ATOM 0 HG23 THR A 53 -19.821 6.509 -19.686 1.00 60.43 H new ATOM 820 N ILE A 54 -20.255 9.652 -18.159 1.00 75.01 N ATOM 821 CA ILE A 54 -20.731 11.024 -18.287 1.00 65.32 C ATOM 822 C ILE A 54 -21.256 11.295 -19.693 1.00 75.20 C ATOM 823 O ILE A 54 -20.486 11.562 -20.615 1.00 23.01 O ATOM 824 CB ILE A 54 -19.618 12.039 -17.963 1.00 70.24 C ATOM 825 CG1 ILE A 54 -19.094 11.816 -16.543 1.00 13.34 C ATOM 826 CG2 ILE A 54 -20.133 13.460 -18.126 1.00 72.34 C ATOM 827 CD1 ILE A 54 -17.978 12.762 -16.156 1.00 12.11 C ATOM 0 H ILE A 54 -19.649 9.343 -18.919 1.00 75.01 H new ATOM 0 HA ILE A 54 -21.542 11.144 -17.569 1.00 65.32 H new ATOM 0 HB ILE A 54 -18.795 11.890 -18.662 1.00 70.24 H new ATOM 0 HG12 ILE A 54 -19.918 11.931 -15.838 1.00 13.34 H new ATOM 0 HG13 ILE A 54 -18.738 10.790 -16.453 1.00 13.34 H new ATOM 0 HG21 ILE A 54 -19.335 14.165 -17.894 1.00 72.34 H new ATOM 0 HG22 ILE A 54 -20.463 13.612 -19.154 1.00 72.34 H new ATOM 0 HG23 ILE A 54 -20.971 13.623 -17.448 1.00 72.34 H new ATOM 0 HD11 ILE A 54 -17.655 12.547 -15.137 1.00 12.11 H new ATOM 0 HD12 ILE A 54 -17.138 12.632 -16.838 1.00 12.11 H new ATOM 0 HD13 ILE A 54 -18.336 13.790 -16.214 1.00 12.11 H new ATOM 839 N THR A 55 -22.574 11.227 -19.848 1.00 63.33 N ATOM 840 CA THR A 55 -23.204 11.465 -21.141 1.00 22.45 C ATOM 841 C THR A 55 -23.357 12.958 -21.412 1.00 22.32 C ATOM 842 O THR A 55 -24.247 13.608 -20.867 1.00 1.22 O ATOM 843 CB THR A 55 -24.590 10.797 -21.222 1.00 44.25 C ATOM 844 OG1 THR A 55 -24.610 9.612 -20.419 1.00 21.34 O ATOM 845 CG2 THR A 55 -24.937 10.445 -22.661 1.00 31.54 C ATOM 0 H THR A 55 -23.226 11.009 -19.095 1.00 63.33 H new ATOM 0 HA THR A 55 -22.551 11.026 -21.896 1.00 22.45 H new ATOM 0 HB THR A 55 -25.332 11.502 -20.847 1.00 44.25 H new ATOM 0 HG1 THR A 55 -25.495 9.194 -20.474 1.00 21.34 H new ATOM 0 HG21 THR A 55 -25.920 9.975 -22.694 1.00 31.54 H new ATOM 0 HG22 THR A 55 -24.949 11.352 -23.265 1.00 31.54 H new ATOM 0 HG23 THR A 55 -24.191 9.755 -23.057 1.00 31.54 H new ATOM 853 N GLU A 56 -22.483 13.494 -22.257 1.00 43.31 N ATOM 854 CA GLU A 56 -22.521 14.911 -22.599 1.00 5.13 C ATOM 855 C GLU A 56 -23.625 15.196 -23.612 1.00 2.24 C ATOM 856 O GLU A 56 -23.391 15.182 -24.820 1.00 43.14 O ATOM 857 CB GLU A 56 -21.170 15.359 -23.160 1.00 72.24 C ATOM 858 CG GLU A 56 -20.123 15.621 -22.091 1.00 20.14 C ATOM 859 CD GLU A 56 -19.034 16.568 -22.558 1.00 52.32 C ATOM 860 OE1 GLU A 56 -18.779 17.568 -21.856 1.00 72.23 O ATOM 861 OE2 GLU A 56 -18.439 16.308 -23.625 1.00 35.02 O1- ATOM 0 H GLU A 56 -21.740 12.969 -22.718 1.00 43.31 H new ATOM 0 HA GLU A 56 -22.733 15.473 -21.689 1.00 5.13 H new ATOM 0 HB2 GLU A 56 -20.798 14.594 -23.841 1.00 72.24 H new ATOM 0 HB3 GLU A 56 -21.313 16.266 -23.747 1.00 72.24 H new ATOM 0 HG2 GLU A 56 -20.608 16.038 -21.208 1.00 20.14 H new ATOM 0 HG3 GLU A 56 -19.672 14.675 -21.790 1.00 20.14 H new TER 868 GLU A 56