USER MOD reduce.3.24.130724 H: found=0, std=0, add=481, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 485 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 Single : A 25 MET CE :methyl 170:sc= -0.182 (180deg=-0.428) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ -117:sc= -0.346 (180deg=-0.498) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0375) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot 43:sc= 0.0293 USER MOD Single : A 39 LYS NZ :NH3+ -138:sc= -0.799 (180deg=-2.86!) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 THR OG1 : rot 125:sc= 0.0804 USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 MET CE :methyl -125:sc= -0.855 (180deg=-1.47) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 60 LYS NZ :NH3+ 163:sc= 0.0167 (180deg=0.000282) USER MOD Single : A 61 LYS NZ :NH3+ 176:sc= 0.278 (180deg=0.23) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 THR OG1 : rot -131:sc= 0.225 USER MOD Single : A 84 THR OG1 : rot 180:sc= 0 USER MOD Single : A 88 TYR OH : rot 180:sc= 0 USER MOD Single : A 89 LYS NZ :NH3+ 164:sc= -0.0485 (180deg=-0.376) USER MOD Single : A 90 LYS NZ :NH3+ -113:sc= 0.823 (180deg=-0.229) USER MOD Single : A 91 LYS NZ :NH3+ -139:sc= -1.19 (180deg=-3.23!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 22 0.440 2.847 8.190 1.00 33.33 N ATOM 2 CA ALA A 22 -0.064 2.570 6.827 1.00 63.32 C ATOM 3 C ALA A 22 -1.410 1.838 6.897 1.00 62.21 C ATOM 4 O ALA A 22 -1.758 1.275 7.943 1.00 64.50 O ATOM 5 CB ALA A 22 0.974 1.765 6.030 1.00 72.01 C ATOM 0 HA ALA A 22 -0.225 3.514 6.307 1.00 63.32 H new ATOM 0 HB1 ALA A 22 0.591 1.568 5.029 1.00 72.01 H new ATOM 0 HB2 ALA A 22 1.900 2.336 5.958 1.00 72.01 H new ATOM 0 HB3 ALA A 22 1.169 0.820 6.537 1.00 72.01 H new ATOM 13 N GLU A 23 -2.164 1.846 5.782 1.00 0.41 N ATOM 14 CA GLU A 23 -3.502 1.215 5.710 1.00 21.43 C ATOM 15 C GLU A 23 -3.764 0.642 4.307 1.00 2.42 C ATOM 16 O GLU A 23 -3.280 1.183 3.314 1.00 34.21 O ATOM 17 CB GLU A 23 -4.604 2.244 6.084 1.00 64.20 C ATOM 18 CG GLU A 23 -4.646 3.503 5.186 1.00 23.45 C ATOM 19 CD GLU A 23 -5.795 4.451 5.543 1.00 61.24 C ATOM 20 OE1 GLU A 23 -6.939 4.193 5.119 1.00 14.13 O ATOM 21 OE2 GLU A 23 -5.568 5.442 6.267 1.00 4.12 O ATOM 0 H GLU A 23 -1.869 2.286 4.910 1.00 0.41 H new ATOM 0 HA GLU A 23 -3.529 0.393 6.425 1.00 21.43 H new ATOM 0 HB2 GLU A 23 -5.574 1.749 6.038 1.00 64.20 H new ATOM 0 HB3 GLU A 23 -4.454 2.557 7.117 1.00 64.20 H new ATOM 0 HG2 GLU A 23 -3.700 4.037 5.274 1.00 23.45 H new ATOM 0 HG3 GLU A 23 -4.744 3.197 4.144 1.00 23.45 H new ATOM 28 N ILE A 24 -4.550 -0.443 4.243 1.00 53.45 N ATOM 29 CA ILE A 24 -4.877 -1.140 2.981 1.00 21.51 C ATOM 30 C ILE A 24 -6.014 -0.418 2.223 1.00 11.14 C ATOM 31 O ILE A 24 -7.054 -0.107 2.809 1.00 61.04 O ATOM 32 CB ILE A 24 -5.282 -2.641 3.264 1.00 50.04 C ATOM 33 CG1 ILE A 24 -4.073 -3.440 3.834 1.00 4.02 C ATOM 34 CG2 ILE A 24 -5.857 -3.349 2.011 1.00 3.22 C ATOM 35 CD1 ILE A 24 -2.904 -3.630 2.868 1.00 72.33 C ATOM 0 H ILE A 24 -4.980 -0.866 5.065 1.00 53.45 H new ATOM 0 HA ILE A 24 -3.986 -1.127 2.354 1.00 21.51 H new ATOM 0 HB ILE A 24 -6.076 -2.617 4.010 1.00 50.04 H new ATOM 0 HG12 ILE A 24 -3.708 -2.929 4.725 1.00 4.02 H new ATOM 0 HG13 ILE A 24 -4.424 -4.422 4.151 1.00 4.02 H new ATOM 0 HG21 ILE A 24 -6.119 -4.377 2.262 1.00 3.22 H new ATOM 0 HG22 ILE A 24 -6.748 -2.821 1.671 1.00 3.22 H new ATOM 0 HG23 ILE A 24 -5.110 -3.348 1.218 1.00 3.22 H new ATOM 0 HD11 ILE A 24 -2.114 -4.198 3.360 1.00 72.33 H new ATOM 0 HD12 ILE A 24 -3.245 -4.172 1.986 1.00 72.33 H new ATOM 0 HD13 ILE A 24 -2.518 -2.656 2.568 1.00 72.33 H new ATOM 47 N MET A 25 -5.790 -0.156 0.920 1.00 11.25 N ATOM 48 CA MET A 25 -6.819 0.359 -0.010 1.00 14.32 C ATOM 49 C MET A 25 -6.748 -0.421 -1.338 1.00 32.22 C ATOM 50 O MET A 25 -5.696 -0.971 -1.689 1.00 22.30 O ATOM 51 CB MET A 25 -6.644 1.890 -0.286 1.00 41.22 C ATOM 52 CG MET A 25 -6.778 2.797 0.952 1.00 44.11 C ATOM 53 SD MET A 25 -6.570 4.556 0.569 1.00 23.00 S ATOM 54 CE MET A 25 -7.964 4.869 -0.515 1.00 13.32 C ATOM 0 H MET A 25 -4.882 -0.297 0.478 1.00 11.25 H new ATOM 0 HA MET A 25 -7.794 0.217 0.457 1.00 14.32 H new ATOM 0 HB2 MET A 25 -5.663 2.053 -0.732 1.00 41.22 H new ATOM 0 HB3 MET A 25 -7.385 2.197 -1.024 1.00 41.22 H new ATOM 0 HG2 MET A 25 -7.758 2.643 1.404 1.00 44.11 H new ATOM 0 HG3 MET A 25 -6.035 2.502 1.693 1.00 44.11 H new ATOM 0 HE1 MET A 25 -8.061 5.942 -0.682 1.00 13.32 H new ATOM 0 HE2 MET A 25 -7.803 4.366 -1.469 1.00 13.32 H new ATOM 0 HE3 MET A 25 -8.876 4.490 -0.054 1.00 13.32 H new ATOM 64 N LYS A 26 -7.887 -0.484 -2.056 1.00 40.34 N ATOM 65 CA LYS A 26 -7.935 -0.995 -3.445 1.00 30.14 C ATOM 66 C LYS A 26 -7.347 0.045 -4.408 1.00 42.53 C ATOM 67 O LYS A 26 -7.231 1.217 -4.048 1.00 34.13 O ATOM 68 CB LYS A 26 -9.403 -1.312 -3.860 1.00 40.41 C ATOM 69 CG LYS A 26 -9.992 -2.597 -3.244 1.00 35.15 C ATOM 70 CD LYS A 26 -9.234 -3.861 -3.707 1.00 23.23 C ATOM 71 CE LYS A 26 -9.925 -5.163 -3.283 1.00 13.35 C ATOM 72 NZ LYS A 26 -9.149 -6.353 -3.720 1.00 51.51 N ATOM 0 H LYS A 26 -8.793 -0.186 -1.696 1.00 40.34 H new ATOM 0 HA LYS A 26 -7.346 -1.911 -3.494 1.00 30.14 H new ATOM 0 HB2 LYS A 26 -10.034 -0.469 -3.578 1.00 40.41 H new ATOM 0 HB3 LYS A 26 -9.448 -1.394 -4.946 1.00 40.41 H new ATOM 0 HG2 LYS A 26 -9.953 -2.529 -2.157 1.00 35.15 H new ATOM 0 HG3 LYS A 26 -11.043 -2.683 -3.520 1.00 35.15 H new ATOM 0 HD2 LYS A 26 -9.139 -3.844 -4.793 1.00 23.23 H new ATOM 0 HD3 LYS A 26 -8.224 -3.842 -3.298 1.00 23.23 H new ATOM 0 HE2 LYS A 26 -10.041 -5.180 -2.199 1.00 13.35 H new ATOM 0 HE3 LYS A 26 -10.927 -5.202 -3.711 1.00 13.35 H new ATOM 0 HZ1 LYS A 26 -9.641 -7.218 -3.419 1.00 51.51 H new ATOM 0 HZ2 LYS A 26 -9.060 -6.348 -4.756 1.00 51.51 H new ATOM 0 HZ3 LYS A 26 -8.202 -6.327 -3.291 1.00 51.51 H new ATOM 86 N LYS A 27 -7.008 -0.388 -5.638 1.00 14.02 N ATOM 87 CA LYS A 27 -6.559 0.531 -6.704 1.00 20.24 C ATOM 88 C LYS A 27 -7.714 1.463 -7.128 1.00 43.51 C ATOM 89 O LYS A 27 -7.485 2.636 -7.446 1.00 73.31 O ATOM 90 CB LYS A 27 -5.995 -0.263 -7.918 1.00 62.41 C ATOM 91 CG LYS A 27 -5.499 0.612 -9.104 1.00 1.23 C ATOM 92 CD LYS A 27 -4.377 1.614 -8.710 1.00 62.23 C ATOM 93 CE LYS A 27 -4.088 2.654 -9.811 1.00 21.02 C ATOM 94 NZ LYS A 27 -5.279 3.498 -10.106 1.00 63.21 N ATOM 0 H LYS A 27 -7.036 -1.368 -5.919 1.00 14.02 H new ATOM 0 HA LYS A 27 -5.751 1.150 -6.314 1.00 20.24 H new ATOM 0 HB2 LYS A 27 -5.168 -0.884 -7.574 1.00 62.41 H new ATOM 0 HB3 LYS A 27 -6.770 -0.937 -8.283 1.00 62.41 H new ATOM 0 HG2 LYS A 27 -5.131 -0.040 -9.897 1.00 1.23 H new ATOM 0 HG3 LYS A 27 -6.343 1.167 -9.513 1.00 1.23 H new ATOM 0 HD2 LYS A 27 -4.664 2.132 -7.795 1.00 62.23 H new ATOM 0 HD3 LYS A 27 -3.464 1.061 -8.491 1.00 62.23 H new ATOM 0 HE2 LYS A 27 -3.260 3.291 -9.500 1.00 21.02 H new ATOM 0 HE3 LYS A 27 -3.772 2.142 -10.720 1.00 21.02 H new ATOM 0 HZ1 LYS A 27 -5.579 3.344 -11.090 1.00 63.21 H new ATOM 0 HZ2 LYS A 27 -6.055 3.240 -9.463 1.00 63.21 H new ATOM 0 HZ3 LYS A 27 -5.036 4.500 -9.971 1.00 63.21 H new ATOM 108 N THR A 28 -8.944 0.920 -7.101 1.00 43.32 N ATOM 109 CA THR A 28 -10.173 1.669 -7.410 1.00 10.33 C ATOM 110 C THR A 28 -10.396 2.810 -6.389 1.00 63.10 C ATOM 111 O THR A 28 -10.517 3.980 -6.774 1.00 1.14 O ATOM 112 CB THR A 28 -11.407 0.709 -7.428 1.00 21.30 C ATOM 113 OG1 THR A 28 -11.195 -0.326 -8.401 1.00 71.21 O ATOM 114 CG2 THR A 28 -12.729 1.439 -7.740 1.00 64.20 C ATOM 0 H THR A 28 -9.113 -0.057 -6.863 1.00 43.32 H new ATOM 0 HA THR A 28 -10.060 2.113 -8.399 1.00 10.33 H new ATOM 0 HB THR A 28 -11.499 0.286 -6.427 1.00 21.30 H new ATOM 0 HG1 THR A 28 -11.968 -0.929 -8.411 1.00 71.21 H new ATOM 0 HG21 THR A 28 -13.550 0.722 -7.739 1.00 64.20 H new ATOM 0 HG22 THR A 28 -12.912 2.201 -6.982 1.00 64.20 H new ATOM 0 HG23 THR A 28 -12.661 1.911 -8.720 1.00 64.20 H new ATOM 122 N ASP A 29 -10.420 2.453 -5.081 1.00 44.31 N ATOM 123 CA ASP A 29 -10.629 3.428 -3.979 1.00 34.51 C ATOM 124 C ASP A 29 -9.474 4.431 -3.911 1.00 73.32 C ATOM 125 O ASP A 29 -9.675 5.604 -3.579 1.00 0.42 O ATOM 126 CB ASP A 29 -10.785 2.707 -2.616 1.00 30.30 C ATOM 127 CG ASP A 29 -12.052 1.839 -2.543 1.00 21.42 C ATOM 128 OD1 ASP A 29 -13.161 2.400 -2.395 1.00 31.14 O ATOM 129 OD2 ASP A 29 -11.947 0.598 -2.629 1.00 62.41 O ATOM 0 H ASP A 29 -10.297 1.492 -4.761 1.00 44.31 H new ATOM 0 HA ASP A 29 -11.551 3.969 -4.191 1.00 34.51 H new ATOM 0 HB2 ASP A 29 -9.910 2.081 -2.439 1.00 30.30 H new ATOM 0 HB3 ASP A 29 -10.812 3.449 -1.818 1.00 30.30 H new ATOM 134 N PHE A 30 -8.258 3.945 -4.219 1.00 34.33 N ATOM 135 CA PHE A 30 -7.063 4.787 -4.304 1.00 23.02 C ATOM 136 C PHE A 30 -7.233 5.855 -5.401 1.00 3.12 C ATOM 137 O PHE A 30 -7.003 7.025 -5.143 1.00 13.11 O ATOM 138 CB PHE A 30 -5.780 3.934 -4.557 1.00 24.33 C ATOM 139 CG PHE A 30 -4.604 4.756 -5.092 1.00 43.12 C ATOM 140 CD1 PHE A 30 -3.973 5.703 -4.284 1.00 24.32 C ATOM 141 CD2 PHE A 30 -4.207 4.653 -6.425 1.00 64.34 C ATOM 142 CE1 PHE A 30 -2.991 6.516 -4.797 1.00 32.44 C ATOM 143 CE2 PHE A 30 -3.212 5.456 -6.926 1.00 3.23 C ATOM 144 CZ PHE A 30 -2.613 6.395 -6.118 1.00 14.55 C ATOM 0 H PHE A 30 -8.082 2.960 -4.415 1.00 34.33 H new ATOM 0 HA PHE A 30 -6.940 5.290 -3.345 1.00 23.02 H new ATOM 0 HB2 PHE A 30 -5.483 3.451 -3.626 1.00 24.33 H new ATOM 0 HB3 PHE A 30 -6.013 3.141 -5.267 1.00 24.33 H new ATOM 0 HD1 PHE A 30 -4.259 5.798 -3.247 1.00 24.32 H new ATOM 0 HD2 PHE A 30 -4.688 3.933 -7.071 1.00 64.34 H new ATOM 0 HE1 PHE A 30 -2.515 7.251 -4.165 1.00 32.44 H new ATOM 0 HE2 PHE A 30 -2.900 5.350 -7.954 1.00 3.23 H new ATOM 0 HZ PHE A 30 -1.845 7.039 -6.519 1.00 14.55 H new ATOM 154 N ASP A 31 -7.632 5.419 -6.614 1.00 21.40 N ATOM 155 CA ASP A 31 -7.662 6.279 -7.825 1.00 0.13 C ATOM 156 C ASP A 31 -8.560 7.508 -7.609 1.00 74.14 C ATOM 157 O ASP A 31 -8.189 8.629 -7.972 1.00 51.30 O ATOM 158 CB ASP A 31 -8.129 5.447 -9.048 1.00 10.54 C ATOM 159 CG ASP A 31 -8.074 6.211 -10.384 1.00 73.43 C ATOM 160 OD1 ASP A 31 -6.962 6.407 -10.918 1.00 24.41 O ATOM 161 OD2 ASP A 31 -9.134 6.625 -10.905 1.00 21.04 O ATOM 0 H ASP A 31 -7.943 4.463 -6.786 1.00 21.40 H new ATOM 0 HA ASP A 31 -6.655 6.647 -8.020 1.00 0.13 H new ATOM 0 HB2 ASP A 31 -7.508 4.555 -9.126 1.00 10.54 H new ATOM 0 HB3 ASP A 31 -9.151 5.110 -8.876 1.00 10.54 H new ATOM 166 N LYS A 32 -9.703 7.271 -6.937 1.00 41.22 N ATOM 167 CA LYS A 32 -10.674 8.320 -6.538 1.00 13.54 C ATOM 168 C LYS A 32 -9.988 9.487 -5.782 1.00 12.33 C ATOM 169 O LYS A 32 -10.379 10.649 -5.911 1.00 72.42 O ATOM 170 CB LYS A 32 -11.765 7.695 -5.630 1.00 63.05 C ATOM 171 CG LYS A 32 -12.521 6.506 -6.257 1.00 11.03 C ATOM 172 CD LYS A 32 -13.495 5.825 -5.264 1.00 1.34 C ATOM 173 CE LYS A 32 -14.181 4.594 -5.874 1.00 44.43 C ATOM 174 NZ LYS A 32 -15.012 4.939 -7.056 1.00 23.32 N ATOM 0 H LYS A 32 -9.986 6.334 -6.650 1.00 41.22 H new ATOM 0 HA LYS A 32 -11.119 8.724 -7.447 1.00 13.54 H new ATOM 0 HB2 LYS A 32 -11.300 7.363 -4.702 1.00 63.05 H new ATOM 0 HB3 LYS A 32 -12.486 8.469 -5.367 1.00 63.05 H new ATOM 0 HG2 LYS A 32 -13.079 6.854 -7.126 1.00 11.03 H new ATOM 0 HG3 LYS A 32 -11.800 5.771 -6.614 1.00 11.03 H new ATOM 0 HD2 LYS A 32 -12.949 5.528 -4.369 1.00 1.34 H new ATOM 0 HD3 LYS A 32 -14.253 6.543 -4.951 1.00 1.34 H new ATOM 0 HE2 LYS A 32 -13.424 3.866 -6.165 1.00 44.43 H new ATOM 0 HE3 LYS A 32 -14.807 4.118 -5.119 1.00 44.43 H new ATOM 0 HZ1 LYS A 32 -15.534 4.097 -7.371 1.00 23.32 H new ATOM 0 HZ2 LYS A 32 -15.686 5.688 -6.800 1.00 23.32 H new ATOM 0 HZ3 LYS A 32 -14.398 5.274 -7.826 1.00 23.32 H new ATOM 188 N VAL A 33 -8.950 9.142 -5.003 1.00 31.11 N ATOM 189 CA VAL A 33 -8.189 10.086 -4.161 1.00 70.22 C ATOM 190 C VAL A 33 -6.677 10.030 -4.499 1.00 64.20 C ATOM 191 O VAL A 33 -5.841 10.335 -3.645 1.00 52.40 O ATOM 192 CB VAL A 33 -8.443 9.803 -2.625 1.00 43.22 C ATOM 193 CG1 VAL A 33 -9.895 10.153 -2.217 1.00 44.33 C ATOM 194 CG2 VAL A 33 -8.101 8.340 -2.255 1.00 3.15 C ATOM 0 H VAL A 33 -8.608 8.183 -4.938 1.00 31.11 H new ATOM 0 HA VAL A 33 -8.542 11.094 -4.376 1.00 70.22 H new ATOM 0 HB VAL A 33 -7.774 10.453 -2.062 1.00 43.22 H new ATOM 0 HG11 VAL A 33 -10.035 9.946 -1.156 1.00 44.33 H new ATOM 0 HG12 VAL A 33 -10.082 11.210 -2.409 1.00 44.33 H new ATOM 0 HG13 VAL A 33 -10.592 9.550 -2.799 1.00 44.33 H new ATOM 0 HG21 VAL A 33 -8.287 8.180 -1.193 1.00 3.15 H new ATOM 0 HG22 VAL A 33 -8.724 7.662 -2.838 1.00 3.15 H new ATOM 0 HG23 VAL A 33 -7.051 8.146 -2.473 1.00 3.15 H new ATOM 204 N ALA A 34 -6.345 9.648 -5.762 1.00 74.22 N ATOM 205 CA ALA A 34 -4.940 9.492 -6.238 1.00 2.12 C ATOM 206 C ALA A 34 -4.090 10.764 -6.018 1.00 65.14 C ATOM 207 O ALA A 34 -2.902 10.674 -5.687 1.00 32.31 O ATOM 208 CB ALA A 34 -4.923 9.092 -7.724 1.00 12.12 C ATOM 0 H ALA A 34 -7.041 9.440 -6.478 1.00 74.22 H new ATOM 0 HA ALA A 34 -4.488 8.700 -5.640 1.00 2.12 H new ATOM 0 HB1 ALA A 34 -3.892 8.981 -8.059 1.00 12.12 H new ATOM 0 HB2 ALA A 34 -5.450 8.146 -7.852 1.00 12.12 H new ATOM 0 HB3 ALA A 34 -5.415 9.865 -8.314 1.00 12.12 H new ATOM 214 N SER A 35 -4.744 11.934 -6.155 1.00 13.02 N ATOM 215 CA SER A 35 -4.116 13.267 -6.009 1.00 64.13 C ATOM 216 C SER A 35 -3.631 13.537 -4.562 1.00 0.43 C ATOM 217 O SER A 35 -2.864 14.476 -4.323 1.00 64.11 O ATOM 218 CB SER A 35 -5.123 14.352 -6.447 1.00 13.11 C ATOM 219 OG SER A 35 -5.568 14.122 -7.778 1.00 71.13 O ATOM 0 H SER A 35 -5.739 11.983 -6.374 1.00 13.02 H new ATOM 0 HA SER A 35 -3.233 13.294 -6.647 1.00 64.13 H new ATOM 0 HB2 SER A 35 -5.977 14.357 -5.769 1.00 13.11 H new ATOM 0 HB3 SER A 35 -4.657 15.335 -6.380 1.00 13.11 H new ATOM 0 HG SER A 35 -6.206 14.820 -8.035 1.00 71.13 H new ATOM 225 N GLU A 36 -4.093 12.711 -3.613 1.00 31.14 N ATOM 226 CA GLU A 36 -3.688 12.781 -2.199 1.00 63.34 C ATOM 227 C GLU A 36 -2.371 12.049 -1.937 1.00 72.54 C ATOM 228 O GLU A 36 -1.825 12.186 -0.849 1.00 44.13 O ATOM 229 CB GLU A 36 -4.799 12.177 -1.287 1.00 14.31 C ATOM 230 CG GLU A 36 -6.043 13.060 -1.117 1.00 72.44 C ATOM 231 CD GLU A 36 -5.747 14.332 -0.306 1.00 51.23 C ATOM 232 OE1 GLU A 36 -5.680 14.244 0.939 1.00 31.13 O ATOM 233 OE2 GLU A 36 -5.570 15.415 -0.896 1.00 62.32 O ATOM 0 H GLU A 36 -4.765 11.968 -3.806 1.00 31.14 H new ATOM 0 HA GLU A 36 -3.542 13.835 -1.964 1.00 63.34 H new ATOM 0 HB2 GLU A 36 -5.106 11.216 -1.700 1.00 14.31 H new ATOM 0 HB3 GLU A 36 -4.374 11.979 -0.303 1.00 14.31 H new ATOM 0 HG2 GLU A 36 -6.426 13.338 -2.099 1.00 72.44 H new ATOM 0 HG3 GLU A 36 -6.827 12.488 -0.620 1.00 72.44 H new ATOM 240 N TYR A 37 -1.875 11.249 -2.912 1.00 62.30 N ATOM 241 CA TYR A 37 -0.750 10.305 -2.669 1.00 3.10 C ATOM 242 C TYR A 37 0.326 10.354 -3.775 1.00 74.24 C ATOM 243 O TYR A 37 0.083 10.850 -4.876 1.00 61.13 O ATOM 244 CB TYR A 37 -1.298 8.861 -2.513 1.00 60.22 C ATOM 245 CG TYR A 37 -2.397 8.724 -1.457 1.00 63.33 C ATOM 246 CD1 TYR A 37 -2.119 8.925 -0.104 1.00 64.55 C ATOM 247 CD2 TYR A 37 -3.717 8.444 -1.814 1.00 22.25 C ATOM 248 CE1 TYR A 37 -3.114 8.858 0.851 1.00 65.51 C ATOM 249 CE2 TYR A 37 -4.711 8.365 -0.866 1.00 71.51 C ATOM 250 CZ TYR A 37 -4.410 8.574 0.466 1.00 4.41 C ATOM 251 OH TYR A 37 -5.411 8.496 1.412 1.00 14.00 O ATOM 0 H TYR A 37 -2.231 11.236 -3.868 1.00 62.30 H new ATOM 0 HA TYR A 37 -0.262 10.618 -1.746 1.00 3.10 H new ATOM 0 HB2 TYR A 37 -1.688 8.525 -3.474 1.00 60.22 H new ATOM 0 HB3 TYR A 37 -0.474 8.196 -2.253 1.00 60.22 H new ATOM 0 HD1 TYR A 37 -1.105 9.137 0.202 1.00 64.55 H new ATOM 0 HD2 TYR A 37 -3.963 8.286 -2.854 1.00 22.25 H new ATOM 0 HE1 TYR A 37 -2.881 9.026 1.892 1.00 65.51 H new ATOM 0 HE2 TYR A 37 -5.725 8.140 -1.163 1.00 71.51 H new ATOM 0 HH TYR A 37 -6.262 8.289 0.972 1.00 14.00 H new ATOM 261 N THR A 38 1.530 9.829 -3.433 1.00 1.24 N ATOM 262 CA THR A 38 2.712 9.738 -4.336 1.00 34.33 C ATOM 263 C THR A 38 3.467 8.415 -4.077 1.00 64.52 C ATOM 264 O THR A 38 3.901 8.168 -2.946 1.00 2.31 O ATOM 265 CB THR A 38 3.699 10.942 -4.097 1.00 32.54 C ATOM 266 OG1 THR A 38 3.812 11.201 -2.683 1.00 51.30 O ATOM 267 CG2 THR A 38 3.249 12.218 -4.809 1.00 53.51 C ATOM 0 H THR A 38 1.713 9.449 -2.504 1.00 1.24 H new ATOM 0 HA THR A 38 2.354 9.772 -5.365 1.00 34.33 H new ATOM 0 HB THR A 38 4.665 10.656 -4.513 1.00 32.54 H new ATOM 0 HG1 THR A 38 3.884 10.352 -2.200 1.00 51.30 H new ATOM 0 HG21 THR A 38 3.964 13.016 -4.611 1.00 53.51 H new ATOM 0 HG22 THR A 38 3.196 12.036 -5.882 1.00 53.51 H new ATOM 0 HG23 THR A 38 2.266 12.512 -4.442 1.00 53.51 H new ATOM 275 N LYS A 39 3.635 7.581 -5.127 1.00 62.32 N ATOM 276 CA LYS A 39 4.279 6.255 -5.002 1.00 20.05 C ATOM 277 C LYS A 39 5.763 6.408 -4.654 1.00 12.10 C ATOM 278 O LYS A 39 6.524 7.003 -5.424 1.00 21.33 O ATOM 279 CB LYS A 39 4.130 5.424 -6.305 1.00 12.11 C ATOM 280 CG LYS A 39 4.573 3.948 -6.169 1.00 42.50 C ATOM 281 CD LYS A 39 4.391 3.106 -7.464 1.00 33.24 C ATOM 282 CE LYS A 39 5.399 3.450 -8.589 1.00 52.14 C ATOM 283 NZ LYS A 39 5.183 4.793 -9.208 1.00 53.31 N ATOM 0 H LYS A 39 3.332 7.805 -6.075 1.00 62.32 H new ATOM 0 HA LYS A 39 3.773 5.722 -4.197 1.00 20.05 H new ATOM 0 HB2 LYS A 39 3.088 5.451 -6.623 1.00 12.11 H new ATOM 0 HB3 LYS A 39 4.716 5.897 -7.093 1.00 12.11 H new ATOM 0 HG2 LYS A 39 5.622 3.921 -5.876 1.00 42.50 H new ATOM 0 HG3 LYS A 39 4.005 3.483 -5.364 1.00 42.50 H new ATOM 0 HD2 LYS A 39 4.488 2.049 -7.214 1.00 33.24 H new ATOM 0 HD3 LYS A 39 3.379 3.253 -7.841 1.00 33.24 H new ATOM 0 HE2 LYS A 39 6.410 3.407 -8.183 1.00 52.14 H new ATOM 0 HE3 LYS A 39 5.335 2.688 -9.366 1.00 52.14 H new ATOM 0 HZ1 LYS A 39 5.296 4.722 -10.239 1.00 53.31 H new ATOM 0 HZ2 LYS A 39 4.223 5.127 -8.987 1.00 53.31 H new ATOM 0 HZ3 LYS A 39 5.879 5.466 -8.829 1.00 53.31 H new ATOM 297 N ILE A 40 6.166 5.874 -3.490 1.00 44.01 N ATOM 298 CA ILE A 40 7.584 5.888 -3.065 1.00 3.32 C ATOM 299 C ILE A 40 8.252 4.532 -3.366 1.00 43.30 C ATOM 300 O ILE A 40 9.458 4.359 -3.130 1.00 42.33 O ATOM 301 CB ILE A 40 7.756 6.275 -1.547 1.00 70.52 C ATOM 302 CG1 ILE A 40 7.142 5.205 -0.588 1.00 22.45 C ATOM 303 CG2 ILE A 40 7.158 7.679 -1.272 1.00 13.34 C ATOM 304 CD1 ILE A 40 7.402 5.471 0.887 1.00 23.44 C ATOM 0 H ILE A 40 5.535 5.427 -2.824 1.00 44.01 H new ATOM 0 HA ILE A 40 8.085 6.664 -3.644 1.00 3.32 H new ATOM 0 HB ILE A 40 8.826 6.305 -1.340 1.00 70.52 H new ATOM 0 HG12 ILE A 40 6.066 5.159 -0.754 1.00 22.45 H new ATOM 0 HG13 ILE A 40 7.546 4.226 -0.846 1.00 22.45 H new ATOM 0 HG21 ILE A 40 7.286 7.929 -0.219 1.00 13.34 H new ATOM 0 HG22 ILE A 40 7.671 8.420 -1.886 1.00 13.34 H new ATOM 0 HG23 ILE A 40 6.096 7.677 -1.518 1.00 13.34 H new ATOM 0 HD11 ILE A 40 6.943 4.684 1.485 1.00 23.44 H new ATOM 0 HD12 ILE A 40 8.476 5.487 1.070 1.00 23.44 H new ATOM 0 HD13 ILE A 40 6.973 6.434 1.164 1.00 23.44 H new ATOM 316 N GLY A 41 7.450 3.575 -3.882 1.00 15.45 N ATOM 317 CA GLY A 41 7.960 2.282 -4.333 1.00 55.45 C ATOM 318 C GLY A 41 6.871 1.226 -4.451 1.00 52.43 C ATOM 319 O GLY A 41 5.679 1.525 -4.325 1.00 74.34 O ATOM 0 H GLY A 41 6.442 3.685 -3.993 1.00 15.45 H new ATOM 0 HA2 GLY A 41 8.446 2.406 -5.301 1.00 55.45 H new ATOM 0 HA3 GLY A 41 8.723 1.934 -3.636 1.00 55.45 H new ATOM 323 N THR A 42 7.288 -0.011 -4.738 1.00 42.24 N ATOM 324 CA THR A 42 6.439 -1.209 -4.652 1.00 35.13 C ATOM 325 C THR A 42 7.101 -2.214 -3.693 1.00 1.22 C ATOM 326 O THR A 42 8.314 -2.440 -3.766 1.00 3.10 O ATOM 327 CB THR A 42 6.226 -1.878 -6.057 1.00 45.01 C ATOM 328 OG1 THR A 42 7.476 -1.950 -6.765 1.00 75.52 O ATOM 329 CG2 THR A 42 5.190 -1.137 -6.916 1.00 31.31 C ATOM 0 H THR A 42 8.240 -0.214 -5.042 1.00 42.24 H new ATOM 0 HA THR A 42 5.458 -0.911 -4.281 1.00 35.13 H new ATOM 0 HB THR A 42 5.840 -2.881 -5.874 1.00 45.01 H new ATOM 0 HG1 THR A 42 7.333 -2.370 -7.639 1.00 75.52 H new ATOM 0 HG21 THR A 42 5.084 -1.643 -7.875 1.00 31.31 H new ATOM 0 HG22 THR A 42 4.229 -1.129 -6.401 1.00 31.31 H new ATOM 0 HG23 THR A 42 5.521 -0.112 -7.082 1.00 31.31 H new ATOM 337 N ILE A 43 6.309 -2.801 -2.785 1.00 63.21 N ATOM 338 CA ILE A 43 6.782 -3.853 -1.852 1.00 41.43 C ATOM 339 C ILE A 43 6.077 -5.179 -2.160 1.00 63.25 C ATOM 340 O ILE A 43 5.121 -5.219 -2.945 1.00 13.52 O ATOM 341 CB ILE A 43 6.529 -3.471 -0.348 1.00 61.31 C ATOM 342 CG1 ILE A 43 5.016 -3.146 -0.118 1.00 72.12 C ATOM 343 CG2 ILE A 43 7.451 -2.307 0.102 1.00 10.43 C ATOM 344 CD1 ILE A 43 4.632 -2.858 1.317 1.00 21.43 C ATOM 0 H ILE A 43 5.323 -2.566 -2.671 1.00 63.21 H new ATOM 0 HA ILE A 43 7.858 -3.953 -1.997 1.00 41.43 H new ATOM 0 HB ILE A 43 6.783 -4.328 0.275 1.00 61.31 H new ATOM 0 HG12 ILE A 43 4.749 -2.284 -0.729 1.00 72.12 H new ATOM 0 HG13 ILE A 43 4.421 -3.987 -0.475 1.00 72.12 H new ATOM 0 HG21 ILE A 43 7.251 -2.067 1.146 1.00 10.43 H new ATOM 0 HG22 ILE A 43 8.494 -2.605 -0.009 1.00 10.43 H new ATOM 0 HG23 ILE A 43 7.257 -1.430 -0.515 1.00 10.43 H new ATOM 0 HD11 ILE A 43 3.565 -2.645 1.372 1.00 21.43 H new ATOM 0 HD12 ILE A 43 4.861 -3.725 1.936 1.00 21.43 H new ATOM 0 HD13 ILE A 43 5.193 -1.996 1.678 1.00 21.43 H new ATOM 356 N SER A 44 6.546 -6.256 -1.516 1.00 31.53 N ATOM 357 CA SER A 44 5.983 -7.597 -1.688 1.00 1.14 C ATOM 358 C SER A 44 6.253 -8.449 -0.442 1.00 45.14 C ATOM 359 O SER A 44 7.288 -8.285 0.218 1.00 73.32 O ATOM 360 CB SER A 44 6.581 -8.265 -2.947 1.00 51.32 C ATOM 361 OG SER A 44 5.973 -9.522 -3.218 1.00 14.24 O ATOM 0 H SER A 44 7.327 -6.219 -0.861 1.00 31.53 H new ATOM 0 HA SER A 44 4.904 -7.515 -1.819 1.00 1.14 H new ATOM 0 HB2 SER A 44 6.450 -7.606 -3.805 1.00 51.32 H new ATOM 0 HB3 SER A 44 7.654 -8.402 -2.811 1.00 51.32 H new ATOM 0 HG SER A 44 6.375 -9.913 -4.021 1.00 14.24 H new ATOM 367 N THR A 45 5.317 -9.362 -0.141 1.00 13.12 N ATOM 368 CA THR A 45 5.428 -10.328 0.968 1.00 5.30 C ATOM 369 C THR A 45 6.470 -11.414 0.632 1.00 31.33 C ATOM 370 O THR A 45 6.930 -11.499 -0.518 1.00 71.21 O ATOM 371 CB THR A 45 4.040 -10.998 1.239 1.00 50.04 C ATOM 372 OG1 THR A 45 3.573 -11.641 0.039 1.00 42.51 O ATOM 373 CG2 THR A 45 2.985 -9.980 1.707 1.00 2.23 C ATOM 0 H THR A 45 4.448 -9.453 -0.668 1.00 13.12 H new ATOM 0 HA THR A 45 5.749 -9.793 1.861 1.00 5.30 H new ATOM 0 HB THR A 45 4.180 -11.728 2.037 1.00 50.04 H new ATOM 0 HG1 THR A 45 3.384 -12.584 0.226 1.00 42.51 H new ATOM 0 HG21 THR A 45 2.039 -10.491 1.882 1.00 2.23 H new ATOM 0 HG22 THR A 45 3.319 -9.508 2.631 1.00 2.23 H new ATOM 0 HG23 THR A 45 2.849 -9.218 0.939 1.00 2.23 H new ATOM 381 N THR A 46 6.866 -12.219 1.646 1.00 50.31 N ATOM 382 CA THR A 46 7.732 -13.395 1.434 1.00 3.52 C ATOM 383 C THR A 46 7.095 -14.344 0.385 1.00 0.54 C ATOM 384 O THR A 46 7.782 -14.877 -0.497 1.00 60.12 O ATOM 385 CB THR A 46 7.978 -14.171 2.773 1.00 71.14 C ATOM 386 OG1 THR A 46 8.364 -13.247 3.806 1.00 13.33 O ATOM 387 CG2 THR A 46 9.073 -15.251 2.628 1.00 1.13 C ATOM 0 H THR A 46 6.597 -12.072 2.619 1.00 50.31 H new ATOM 0 HA THR A 46 8.694 -13.040 1.065 1.00 3.52 H new ATOM 0 HB THR A 46 7.045 -14.670 3.035 1.00 71.14 H new ATOM 0 HG1 THR A 46 8.515 -13.735 4.642 1.00 13.33 H new ATOM 0 HG21 THR A 46 9.208 -15.762 3.581 1.00 1.13 H new ATOM 0 HG22 THR A 46 8.774 -15.973 1.868 1.00 1.13 H new ATOM 0 HG23 THR A 46 10.011 -14.781 2.332 1.00 1.13 H new ATOM 395 N GLY A 47 5.765 -14.499 0.499 1.00 34.13 N ATOM 396 CA GLY A 47 4.965 -15.257 -0.454 1.00 55.43 C ATOM 397 C GLY A 47 3.494 -15.262 -0.073 1.00 12.31 C ATOM 398 O GLY A 47 3.044 -14.395 0.692 1.00 61.40 O ATOM 0 H GLY A 47 5.220 -14.097 1.262 1.00 34.13 H new ATOM 0 HA2 GLY A 47 5.082 -14.829 -1.449 1.00 55.43 H new ATOM 0 HA3 GLY A 47 5.332 -16.282 -0.503 1.00 55.43 H new ATOM 402 N GLU A 48 2.735 -16.232 -0.603 1.00 73.51 N ATOM 403 CA GLU A 48 1.305 -16.376 -0.299 1.00 72.04 C ATOM 404 C GLU A 48 1.165 -17.071 1.067 1.00 71.42 C ATOM 405 O GLU A 48 1.061 -18.303 1.152 1.00 23.21 O ATOM 406 CB GLU A 48 0.558 -17.175 -1.409 1.00 43.11 C ATOM 407 CG GLU A 48 0.654 -16.592 -2.839 1.00 25.33 C ATOM 408 CD GLU A 48 2.038 -16.782 -3.496 1.00 55.44 C ATOM 409 OE1 GLU A 48 2.302 -17.878 -4.030 1.00 45.20 O ATOM 410 OE2 GLU A 48 2.872 -15.842 -3.478 1.00 62.12 O ATOM 0 H GLU A 48 3.093 -16.934 -1.250 1.00 73.51 H new ATOM 0 HA GLU A 48 0.845 -15.388 -0.263 1.00 72.04 H new ATOM 0 HB2 GLU A 48 0.950 -18.192 -1.425 1.00 43.11 H new ATOM 0 HB3 GLU A 48 -0.495 -17.244 -1.135 1.00 43.11 H new ATOM 0 HG2 GLU A 48 -0.103 -17.063 -3.465 1.00 25.33 H new ATOM 0 HG3 GLU A 48 0.421 -15.528 -2.804 1.00 25.33 H new ATOM 417 N MET A 49 1.250 -16.265 2.130 1.00 41.20 N ATOM 418 CA MET A 49 1.210 -16.751 3.517 1.00 11.31 C ATOM 419 C MET A 49 -0.264 -16.953 3.935 1.00 43.31 C ATOM 420 O MET A 49 -0.818 -18.055 3.783 1.00 1.41 O ATOM 421 CB MET A 49 1.963 -15.737 4.443 1.00 33.20 C ATOM 422 CG MET A 49 3.399 -15.394 3.993 1.00 32.35 C ATOM 423 SD MET A 49 4.152 -14.055 4.949 1.00 2.31 S ATOM 424 CE MET A 49 3.026 -12.694 4.619 1.00 43.45 C ATOM 0 H MET A 49 1.349 -15.253 2.055 1.00 41.20 H new ATOM 0 HA MET A 49 1.716 -17.712 3.610 1.00 11.31 H new ATOM 0 HB2 MET A 49 1.384 -14.815 4.496 1.00 33.20 H new ATOM 0 HB3 MET A 49 2.002 -16.147 5.452 1.00 33.20 H new ATOM 0 HG2 MET A 49 4.021 -16.285 4.078 1.00 32.35 H new ATOM 0 HG3 MET A 49 3.385 -15.115 2.940 1.00 32.35 H new ATOM 0 HE1 MET A 49 3.586 -11.847 4.223 1.00 43.45 H new ATOM 0 HE2 MET A 49 2.279 -13.008 3.890 1.00 43.45 H new ATOM 0 HE3 MET A 49 2.529 -12.400 5.544 1.00 43.45 H new ATOM 434 N SER A 50 -0.891 -15.878 4.431 1.00 20.14 N ATOM 435 CA SER A 50 -2.332 -15.808 4.714 1.00 32.42 C ATOM 436 C SER A 50 -2.857 -14.468 4.147 1.00 64.14 C ATOM 437 O SER A 50 -2.117 -13.492 4.204 1.00 14.42 O ATOM 438 CB SER A 50 -2.555 -15.918 6.240 1.00 41.23 C ATOM 439 OG SER A 50 -3.918 -15.765 6.593 1.00 50.34 O ATOM 0 H SER A 50 -0.399 -15.012 4.652 1.00 20.14 H new ATOM 0 HA SER A 50 -2.876 -16.628 4.245 1.00 32.42 H new ATOM 0 HB2 SER A 50 -2.197 -16.887 6.589 1.00 41.23 H new ATOM 0 HB3 SER A 50 -1.962 -15.157 6.748 1.00 41.23 H new ATOM 0 HG SER A 50 -4.015 -15.843 7.565 1.00 50.34 H new ATOM 445 N PRO A 51 -4.112 -14.389 3.588 1.00 35.14 N ATOM 446 CA PRO A 51 -4.668 -13.132 2.989 1.00 42.30 C ATOM 447 C PRO A 51 -4.607 -11.895 3.935 1.00 11.23 C ATOM 448 O PRO A 51 -4.043 -10.857 3.562 1.00 30.44 O ATOM 449 CB PRO A 51 -6.137 -13.520 2.634 1.00 70.24 C ATOM 450 CG PRO A 51 -6.408 -14.798 3.378 1.00 13.00 C ATOM 451 CD PRO A 51 -5.082 -15.513 3.449 1.00 0.14 C ATOM 0 HA PRO A 51 -4.081 -12.808 2.129 1.00 42.30 H new ATOM 0 HB2 PRO A 51 -6.833 -12.737 2.934 1.00 70.24 H new ATOM 0 HB3 PRO A 51 -6.257 -13.659 1.560 1.00 70.24 H new ATOM 0 HG2 PRO A 51 -6.799 -14.596 4.375 1.00 13.00 H new ATOM 0 HG3 PRO A 51 -7.153 -15.403 2.860 1.00 13.00 H new ATOM 0 HD2 PRO A 51 -5.035 -16.196 4.297 1.00 0.14 H new ATOM 0 HD3 PRO A 51 -4.892 -16.104 2.553 1.00 0.14 H new ATOM 459 N LEU A 52 -5.171 -12.025 5.160 1.00 0.33 N ATOM 460 CA LEU A 52 -5.217 -10.916 6.149 1.00 34.33 C ATOM 461 C LEU A 52 -3.809 -10.600 6.700 1.00 73.42 C ATOM 462 O LEU A 52 -3.455 -9.434 6.903 1.00 61.33 O ATOM 463 CB LEU A 52 -6.189 -11.250 7.320 1.00 41.41 C ATOM 464 CG LEU A 52 -6.361 -10.141 8.425 1.00 35.12 C ATOM 465 CD1 LEU A 52 -6.996 -8.849 7.856 1.00 74.44 C ATOM 466 CD2 LEU A 52 -7.162 -10.670 9.639 1.00 4.03 C ATOM 0 H LEU A 52 -5.602 -12.889 5.489 1.00 0.33 H new ATOM 0 HA LEU A 52 -5.590 -10.032 5.631 1.00 34.33 H new ATOM 0 HB2 LEU A 52 -7.170 -11.467 6.898 1.00 41.41 H new ATOM 0 HB3 LEU A 52 -5.841 -12.163 7.803 1.00 41.41 H new ATOM 0 HG LEU A 52 -5.361 -9.883 8.773 1.00 35.12 H new ATOM 0 HD11 LEU A 52 -7.096 -8.112 8.652 1.00 74.44 H new ATOM 0 HD12 LEU A 52 -6.360 -8.448 7.067 1.00 74.44 H new ATOM 0 HD13 LEU A 52 -7.980 -9.077 7.447 1.00 74.44 H new ATOM 0 HD21 LEU A 52 -7.262 -9.879 10.382 1.00 4.03 H new ATOM 0 HD22 LEU A 52 -8.152 -10.987 9.311 1.00 4.03 H new ATOM 0 HD23 LEU A 52 -6.637 -11.518 10.080 1.00 4.03 H new ATOM 478 N ASP A 53 -3.016 -11.660 6.925 1.00 43.23 N ATOM 479 CA ASP A 53 -1.634 -11.545 7.438 1.00 74.34 C ATOM 480 C ASP A 53 -0.738 -10.802 6.433 1.00 43.13 C ATOM 481 O ASP A 53 0.135 -10.020 6.828 1.00 21.51 O ATOM 482 CB ASP A 53 -1.068 -12.957 7.718 1.00 11.01 C ATOM 483 CG ASP A 53 0.372 -12.959 8.262 1.00 61.25 C ATOM 484 OD1 ASP A 53 0.561 -12.718 9.469 1.00 70.33 O ATOM 485 OD2 ASP A 53 1.321 -13.202 7.480 1.00 70.03 O ATOM 0 H ASP A 53 -3.311 -12.622 6.758 1.00 43.23 H new ATOM 0 HA ASP A 53 -1.650 -10.971 8.365 1.00 74.34 H new ATOM 0 HB2 ASP A 53 -1.717 -13.461 8.434 1.00 11.01 H new ATOM 0 HB3 ASP A 53 -1.098 -13.538 6.796 1.00 11.01 H new ATOM 490 N ALA A 54 -0.995 -11.061 5.130 1.00 10.11 N ATOM 491 CA ALA A 54 -0.269 -10.437 4.015 1.00 1.02 C ATOM 492 C ALA A 54 -0.526 -8.934 4.001 1.00 74.33 C ATOM 493 O ALA A 54 0.403 -8.157 3.781 1.00 34.21 O ATOM 494 CB ALA A 54 -0.668 -11.081 2.668 1.00 12.34 C ATOM 0 H ALA A 54 -1.718 -11.714 4.828 1.00 10.11 H new ATOM 0 HA ALA A 54 0.799 -10.604 4.157 1.00 1.02 H new ATOM 0 HB1 ALA A 54 -0.117 -10.602 1.858 1.00 12.34 H new ATOM 0 HB2 ALA A 54 -0.431 -12.145 2.689 1.00 12.34 H new ATOM 0 HB3 ALA A 54 -1.738 -10.951 2.505 1.00 12.34 H new ATOM 500 N ARG A 55 -1.794 -8.547 4.273 1.00 62.44 N ATOM 501 CA ARG A 55 -2.204 -7.134 4.372 1.00 25.31 C ATOM 502 C ARG A 55 -1.335 -6.385 5.382 1.00 44.43 C ATOM 503 O ARG A 55 -0.744 -5.373 5.057 1.00 22.34 O ATOM 504 CB ARG A 55 -3.674 -6.987 4.825 1.00 5.14 C ATOM 505 CG ARG A 55 -4.727 -7.600 3.905 1.00 61.04 C ATOM 506 CD ARG A 55 -6.150 -7.378 4.462 1.00 51.24 C ATOM 507 NE ARG A 55 -7.132 -8.251 3.827 1.00 50.44 N ATOM 508 CZ ARG A 55 -8.464 -8.213 4.030 1.00 64.24 C ATOM 509 NH1 ARG A 55 -9.005 -7.331 4.872 1.00 53.45 N ATOM 510 NH2 ARG A 55 -9.244 -9.062 3.399 1.00 50.21 N ATOM 0 H ARG A 55 -2.557 -9.206 4.429 1.00 62.44 H new ATOM 0 HA ARG A 55 -2.086 -6.714 3.373 1.00 25.31 H new ATOM 0 HB2 ARG A 55 -3.775 -7.440 5.811 1.00 5.14 H new ATOM 0 HB3 ARG A 55 -3.893 -5.925 4.937 1.00 5.14 H new ATOM 0 HG2 ARG A 55 -4.649 -7.157 2.912 1.00 61.04 H new ATOM 0 HG3 ARG A 55 -4.539 -8.668 3.793 1.00 61.04 H new ATOM 0 HD2 ARG A 55 -6.149 -7.556 5.537 1.00 51.24 H new ATOM 0 HD3 ARG A 55 -6.439 -6.338 4.311 1.00 51.24 H new ATOM 0 HE ARG A 55 -6.780 -8.950 3.173 1.00 50.44 H new ATOM 0 HH11 ARG A 55 -8.409 -6.672 5.373 1.00 53.45 H new ATOM 0 HH12 ARG A 55 -10.015 -7.315 5.015 1.00 53.45 H new ATOM 0 HH21 ARG A 55 -8.841 -9.746 2.759 1.00 50.21 H new ATOM 0 HH22 ARG A 55 -10.253 -9.037 3.550 1.00 50.21 H new ATOM 524 N GLU A 56 -1.278 -6.927 6.610 1.00 33.13 N ATOM 525 CA GLU A 56 -0.646 -6.264 7.763 1.00 55.03 C ATOM 526 C GLU A 56 0.886 -6.333 7.688 1.00 72.33 C ATOM 527 O GLU A 56 1.578 -5.477 8.251 1.00 64.40 O ATOM 528 CB GLU A 56 -1.186 -6.875 9.073 1.00 15.14 C ATOM 529 CG GLU A 56 -2.730 -6.843 9.177 1.00 13.34 C ATOM 530 CD GLU A 56 -3.269 -7.287 10.544 1.00 3.42 C ATOM 531 OE1 GLU A 56 -3.413 -8.506 10.770 1.00 70.13 O ATOM 532 OE2 GLU A 56 -3.541 -6.414 11.408 1.00 34.10 O ATOM 0 H GLU A 56 -1.671 -7.842 6.832 1.00 33.13 H new ATOM 0 HA GLU A 56 -0.906 -5.206 7.743 1.00 55.03 H new ATOM 0 HB2 GLU A 56 -0.846 -7.908 9.151 1.00 15.14 H new ATOM 0 HB3 GLU A 56 -0.761 -6.335 9.919 1.00 15.14 H new ATOM 0 HG2 GLU A 56 -3.078 -5.831 8.971 1.00 13.34 H new ATOM 0 HG3 GLU A 56 -3.150 -7.487 8.405 1.00 13.34 H new ATOM 539 N ASP A 57 1.398 -7.359 6.986 1.00 72.43 N ATOM 540 CA ASP A 57 2.831 -7.485 6.649 1.00 21.25 C ATOM 541 C ASP A 57 3.233 -6.327 5.714 1.00 74.11 C ATOM 542 O ASP A 57 4.216 -5.620 5.963 1.00 64.02 O ATOM 543 CB ASP A 57 3.085 -8.869 5.974 1.00 25.02 C ATOM 544 CG ASP A 57 4.560 -9.183 5.640 1.00 2.41 C ATOM 545 OD1 ASP A 57 5.449 -8.887 6.459 1.00 71.55 O ATOM 546 OD2 ASP A 57 4.839 -9.772 4.566 1.00 24.42 O ATOM 0 H ASP A 57 0.829 -8.129 6.634 1.00 72.43 H new ATOM 0 HA ASP A 57 3.439 -7.429 7.552 1.00 21.25 H new ATOM 0 HB2 ASP A 57 2.705 -9.650 6.632 1.00 25.02 H new ATOM 0 HB3 ASP A 57 2.504 -8.917 5.053 1.00 25.02 H new ATOM 551 N LEU A 58 2.403 -6.118 4.674 1.00 13.34 N ATOM 552 CA LEU A 58 2.555 -5.022 3.697 1.00 4.21 C ATOM 553 C LEU A 58 2.388 -3.638 4.377 1.00 62.34 C ATOM 554 O LEU A 58 3.147 -2.703 4.091 1.00 3.35 O ATOM 555 CB LEU A 58 1.539 -5.226 2.532 1.00 1.43 C ATOM 556 CG LEU A 58 1.831 -6.440 1.583 1.00 2.32 C ATOM 557 CD1 LEU A 58 0.654 -6.709 0.617 1.00 12.40 C ATOM 558 CD2 LEU A 58 3.153 -6.254 0.803 1.00 74.52 C ATOM 0 H LEU A 58 1.597 -6.714 4.486 1.00 13.34 H new ATOM 0 HA LEU A 58 3.563 -5.044 3.284 1.00 4.21 H new ATOM 0 HB2 LEU A 58 0.544 -5.353 2.959 1.00 1.43 H new ATOM 0 HB3 LEU A 58 1.514 -4.316 1.932 1.00 1.43 H new ATOM 0 HG LEU A 58 1.943 -7.317 2.221 1.00 2.32 H new ATOM 0 HD11 LEU A 58 0.895 -7.557 -0.023 1.00 12.40 H new ATOM 0 HD12 LEU A 58 -0.245 -6.933 1.192 1.00 12.40 H new ATOM 0 HD13 LEU A 58 0.480 -5.827 0.001 1.00 12.40 H new ATOM 0 HD21 LEU A 58 3.319 -7.116 0.157 1.00 74.52 H new ATOM 0 HD22 LEU A 58 3.093 -5.351 0.195 1.00 74.52 H new ATOM 0 HD23 LEU A 58 3.981 -6.163 1.506 1.00 74.52 H new ATOM 570 N ILE A 59 1.397 -3.532 5.289 1.00 31.33 N ATOM 571 CA ILE A 59 1.194 -2.348 6.151 1.00 33.33 C ATOM 572 C ILE A 59 2.476 -2.028 6.928 1.00 21.12 C ATOM 573 O ILE A 59 2.901 -0.878 6.959 1.00 61.52 O ATOM 574 CB ILE A 59 -0.018 -2.558 7.154 1.00 21.42 C ATOM 575 CG1 ILE A 59 -1.377 -2.561 6.384 1.00 50.11 C ATOM 576 CG2 ILE A 59 -0.035 -1.512 8.304 1.00 14.01 C ATOM 577 CD1 ILE A 59 -2.576 -3.011 7.209 1.00 14.21 C ATOM 0 H ILE A 59 0.712 -4.270 5.448 1.00 31.33 H new ATOM 0 HA ILE A 59 0.950 -1.505 5.504 1.00 33.33 H new ATOM 0 HB ILE A 59 0.124 -3.532 7.621 1.00 21.42 H new ATOM 0 HG12 ILE A 59 -1.568 -1.556 6.009 1.00 50.11 H new ATOM 0 HG13 ILE A 59 -1.285 -3.213 5.516 1.00 50.11 H new ATOM 0 HG21 ILE A 59 -0.885 -1.705 8.958 1.00 14.01 H new ATOM 0 HG22 ILE A 59 0.889 -1.587 8.878 1.00 14.01 H new ATOM 0 HG23 ILE A 59 -0.121 -0.510 7.883 1.00 14.01 H new ATOM 0 HD11 ILE A 59 -3.474 -2.981 6.592 1.00 14.21 H new ATOM 0 HD12 ILE A 59 -2.413 -4.029 7.563 1.00 14.21 H new ATOM 0 HD13 ILE A 59 -2.700 -2.346 8.063 1.00 14.21 H new ATOM 589 N LYS A 60 3.084 -3.068 7.529 1.00 41.22 N ATOM 590 CA LYS A 60 4.282 -2.916 8.365 1.00 65.24 C ATOM 591 C LYS A 60 5.484 -2.408 7.545 1.00 35.44 C ATOM 592 O LYS A 60 6.145 -1.448 7.957 1.00 34.31 O ATOM 593 CB LYS A 60 4.618 -4.255 9.081 1.00 61.12 C ATOM 594 CG LYS A 60 5.723 -4.154 10.166 1.00 20.14 C ATOM 595 CD LYS A 60 5.356 -3.152 11.283 1.00 4.12 C ATOM 596 CE LYS A 60 6.410 -3.077 12.401 1.00 11.54 C ATOM 597 NZ LYS A 60 6.071 -2.030 13.400 1.00 1.13 N ATOM 0 H LYS A 60 2.758 -4.031 7.447 1.00 41.22 H new ATOM 0 HA LYS A 60 4.068 -2.164 9.124 1.00 65.24 H new ATOM 0 HB2 LYS A 60 3.709 -4.642 9.543 1.00 61.12 H new ATOM 0 HB3 LYS A 60 4.930 -4.983 8.332 1.00 61.12 H new ATOM 0 HG2 LYS A 60 5.890 -5.138 10.604 1.00 20.14 H new ATOM 0 HG3 LYS A 60 6.660 -3.849 9.700 1.00 20.14 H new ATOM 0 HD2 LYS A 60 5.228 -2.162 10.846 1.00 4.12 H new ATOM 0 HD3 LYS A 60 4.397 -3.436 11.716 1.00 4.12 H new ATOM 0 HE2 LYS A 60 6.485 -4.044 12.897 1.00 11.54 H new ATOM 0 HE3 LYS A 60 7.387 -2.865 11.967 1.00 11.54 H new ATOM 0 HZ1 LYS A 60 6.619 -2.189 14.270 1.00 1.13 H new ATOM 0 HZ2 LYS A 60 6.302 -1.093 13.013 1.00 1.13 H new ATOM 0 HZ3 LYS A 60 5.055 -2.074 13.618 1.00 1.13 H new ATOM 611 N LYS A 61 5.736 -3.036 6.365 1.00 32.21 N ATOM 612 CA LYS A 61 6.846 -2.624 5.464 1.00 40.35 C ATOM 613 C LYS A 61 6.677 -1.148 5.067 1.00 42.15 C ATOM 614 O LYS A 61 7.605 -0.342 5.196 1.00 55.14 O ATOM 615 CB LYS A 61 6.882 -3.462 4.161 1.00 62.00 C ATOM 616 CG LYS A 61 6.835 -4.984 4.331 1.00 42.43 C ATOM 617 CD LYS A 61 6.749 -5.714 2.963 1.00 72.51 C ATOM 618 CE LYS A 61 6.244 -7.147 3.099 1.00 51.42 C ATOM 619 NZ LYS A 61 7.106 -7.974 3.967 1.00 4.11 N ATOM 0 H LYS A 61 5.189 -3.824 6.018 1.00 32.21 H new ATOM 0 HA LYS A 61 7.774 -2.782 6.014 1.00 40.35 H new ATOM 0 HB2 LYS A 61 6.040 -3.161 3.538 1.00 62.00 H new ATOM 0 HB3 LYS A 61 7.790 -3.207 3.615 1.00 62.00 H new ATOM 0 HG2 LYS A 61 7.724 -5.318 4.866 1.00 42.43 H new ATOM 0 HG3 LYS A 61 5.974 -5.255 4.943 1.00 42.43 H new ATOM 0 HD2 LYS A 61 6.086 -5.159 2.299 1.00 72.51 H new ATOM 0 HD3 LYS A 61 7.734 -5.722 2.496 1.00 72.51 H new ATOM 0 HE2 LYS A 61 5.232 -7.135 3.504 1.00 51.42 H new ATOM 0 HE3 LYS A 61 6.186 -7.603 2.111 1.00 51.42 H new ATOM 0 HZ1 LYS A 61 6.682 -8.917 4.080 1.00 4.11 H new ATOM 0 HZ2 LYS A 61 8.047 -8.067 3.534 1.00 4.11 H new ATOM 0 HZ3 LYS A 61 7.197 -7.521 4.899 1.00 4.11 H new ATOM 633 N ALA A 62 5.452 -0.826 4.600 1.00 34.52 N ATOM 634 CA ALA A 62 5.091 0.517 4.131 1.00 41.45 C ATOM 635 C ALA A 62 5.174 1.546 5.262 1.00 52.44 C ATOM 636 O ALA A 62 5.558 2.686 5.034 1.00 73.04 O ATOM 637 CB ALA A 62 3.689 0.498 3.526 1.00 12.55 C ATOM 0 H ALA A 62 4.687 -1.497 4.540 1.00 34.52 H new ATOM 0 HA ALA A 62 5.807 0.813 3.364 1.00 41.45 H new ATOM 0 HB1 ALA A 62 3.428 1.498 3.180 1.00 12.55 H new ATOM 0 HB2 ALA A 62 3.665 -0.194 2.685 1.00 12.55 H new ATOM 0 HB3 ALA A 62 2.971 0.177 4.281 1.00 12.55 H new ATOM 643 N ASP A 63 4.844 1.112 6.489 1.00 34.24 N ATOM 644 CA ASP A 63 4.856 1.982 7.675 1.00 63.11 C ATOM 645 C ASP A 63 6.305 2.398 7.977 1.00 1.33 C ATOM 646 O ASP A 63 6.609 3.592 8.077 1.00 61.34 O ATOM 647 CB ASP A 63 4.221 1.248 8.892 1.00 34.40 C ATOM 648 CG ASP A 63 3.749 2.209 9.992 1.00 40.52 C ATOM 649 OD1 ASP A 63 4.588 2.733 10.752 1.00 61.22 O ATOM 650 OD2 ASP A 63 2.525 2.452 10.099 1.00 55.11 O ATOM 0 H ASP A 63 4.562 0.152 6.686 1.00 34.24 H new ATOM 0 HA ASP A 63 4.263 2.875 7.481 1.00 63.11 H new ATOM 0 HB2 ASP A 63 3.375 0.653 8.549 1.00 34.40 H new ATOM 0 HB3 ASP A 63 4.949 0.554 9.311 1.00 34.40 H new ATOM 655 N GLU A 64 7.200 1.386 8.037 1.00 52.24 N ATOM 656 CA GLU A 64 8.644 1.601 8.268 1.00 74.31 C ATOM 657 C GLU A 64 9.282 2.363 7.084 1.00 71.15 C ATOM 658 O GLU A 64 10.286 3.065 7.258 1.00 52.14 O ATOM 659 CB GLU A 64 9.389 0.250 8.508 1.00 21.42 C ATOM 660 CG GLU A 64 8.757 -0.682 9.573 1.00 24.14 C ATOM 661 CD GLU A 64 8.364 0.020 10.888 1.00 62.25 C ATOM 662 OE1 GLU A 64 9.263 0.469 11.629 1.00 2.10 O ATOM 663 OE2 GLU A 64 7.151 0.115 11.204 1.00 61.45 O ATOM 0 H GLU A 64 6.943 0.405 7.927 1.00 52.24 H new ATOM 0 HA GLU A 64 8.746 2.207 9.168 1.00 74.31 H new ATOM 0 HB2 GLU A 64 9.439 -0.290 7.562 1.00 21.42 H new ATOM 0 HB3 GLU A 64 10.415 0.469 8.805 1.00 21.42 H new ATOM 0 HG2 GLU A 64 7.869 -1.150 9.147 1.00 24.14 H new ATOM 0 HG3 GLU A 64 9.461 -1.482 9.800 1.00 24.14 H new ATOM 670 N LYS A 65 8.672 2.216 5.893 1.00 52.40 N ATOM 671 CA LYS A 65 9.102 2.906 4.659 1.00 24.52 C ATOM 672 C LYS A 65 8.640 4.386 4.660 1.00 3.54 C ATOM 673 O LYS A 65 9.175 5.208 3.908 1.00 0.41 O ATOM 674 CB LYS A 65 8.513 2.156 3.417 1.00 41.15 C ATOM 675 CG LYS A 65 9.272 2.360 2.087 1.00 72.24 C ATOM 676 CD LYS A 65 10.679 1.728 2.119 1.00 43.25 C ATOM 677 CE LYS A 65 11.366 1.713 0.751 1.00 35.30 C ATOM 678 NZ LYS A 65 12.715 1.092 0.824 1.00 1.41 N ATOM 0 H LYS A 65 7.862 1.612 5.757 1.00 52.40 H new ATOM 0 HA LYS A 65 10.191 2.896 4.611 1.00 24.52 H new ATOM 0 HB2 LYS A 65 8.487 1.089 3.639 1.00 41.15 H new ATOM 0 HB3 LYS A 65 7.481 2.478 3.278 1.00 41.15 H new ATOM 0 HG2 LYS A 65 8.697 1.922 1.271 1.00 72.24 H new ATOM 0 HG3 LYS A 65 9.359 3.427 1.879 1.00 72.24 H new ATOM 0 HD2 LYS A 65 11.301 2.278 2.825 1.00 43.25 H new ATOM 0 HD3 LYS A 65 10.603 0.706 2.491 1.00 43.25 H new ATOM 0 HE2 LYS A 65 10.750 1.163 0.039 1.00 35.30 H new ATOM 0 HE3 LYS A 65 11.454 2.733 0.376 1.00 35.30 H new ATOM 0 HZ1 LYS A 65 13.152 1.098 -0.120 1.00 1.41 H new ATOM 0 HZ2 LYS A 65 13.310 1.631 1.485 1.00 1.41 H new ATOM 0 HZ3 LYS A 65 12.628 0.111 1.158 1.00 1.41 H new ATOM 692 N GLY A 66 7.657 4.715 5.528 1.00 32.30 N ATOM 693 CA GLY A 66 7.071 6.061 5.585 1.00 15.43 C ATOM 694 C GLY A 66 5.848 6.232 4.679 1.00 42.41 C ATOM 695 O GLY A 66 5.275 7.317 4.630 1.00 62.34 O ATOM 0 H GLY A 66 7.256 4.059 6.199 1.00 32.30 H new ATOM 0 HA2 GLY A 66 6.785 6.281 6.614 1.00 15.43 H new ATOM 0 HA3 GLY A 66 7.829 6.791 5.301 1.00 15.43 H new ATOM 699 N ALA A 67 5.461 5.170 3.946 1.00 10.11 N ATOM 700 CA ALA A 67 4.255 5.167 3.090 1.00 12.14 C ATOM 701 C ALA A 67 2.985 5.066 3.950 1.00 70.42 C ATOM 702 O ALA A 67 2.947 4.316 4.933 1.00 62.23 O ATOM 703 CB ALA A 67 4.311 4.010 2.087 1.00 45.24 C ATOM 0 H ALA A 67 5.975 4.289 3.930 1.00 10.11 H new ATOM 0 HA ALA A 67 4.225 6.105 2.536 1.00 12.14 H new ATOM 0 HB1 ALA A 67 3.416 4.023 1.466 1.00 45.24 H new ATOM 0 HB2 ALA A 67 5.193 4.118 1.455 1.00 45.24 H new ATOM 0 HB3 ALA A 67 4.365 3.064 2.626 1.00 45.24 H new ATOM 709 N ASP A 68 1.946 5.810 3.554 1.00 64.11 N ATOM 710 CA ASP A 68 0.708 5.963 4.340 1.00 74.52 C ATOM 711 C ASP A 68 -0.407 5.037 3.830 1.00 22.41 C ATOM 712 O ASP A 68 -1.292 4.643 4.599 1.00 34.52 O ATOM 713 CB ASP A 68 0.261 7.446 4.304 1.00 4.45 C ATOM 714 CG ASP A 68 1.299 8.381 4.956 1.00 3.24 C ATOM 715 OD1 ASP A 68 1.456 8.328 6.189 1.00 62.42 O ATOM 716 OD2 ASP A 68 1.956 9.175 4.247 1.00 40.12 O ATOM 0 H ASP A 68 1.937 6.327 2.675 1.00 64.11 H new ATOM 0 HA ASP A 68 0.911 5.672 5.371 1.00 74.52 H new ATOM 0 HB2 ASP A 68 0.099 7.750 3.270 1.00 4.45 H new ATOM 0 HB3 ASP A 68 -0.694 7.549 4.820 1.00 4.45 H new ATOM 721 N VAL A 69 -0.368 4.689 2.533 1.00 33.23 N ATOM 722 CA VAL A 69 -1.365 3.792 1.909 1.00 52.55 C ATOM 723 C VAL A 69 -0.666 2.657 1.140 1.00 43.02 C ATOM 724 O VAL A 69 0.265 2.887 0.359 1.00 34.44 O ATOM 725 CB VAL A 69 -2.367 4.581 0.965 1.00 41.34 C ATOM 726 CG1 VAL A 69 -3.183 3.637 0.047 1.00 22.41 C ATOM 727 CG2 VAL A 69 -3.318 5.463 1.807 1.00 55.03 C ATOM 0 H VAL A 69 0.350 5.018 1.887 1.00 33.23 H new ATOM 0 HA VAL A 69 -1.958 3.355 2.712 1.00 52.55 H new ATOM 0 HB VAL A 69 -1.763 5.216 0.317 1.00 41.34 H new ATOM 0 HG11 VAL A 69 -3.853 4.227 -0.578 1.00 22.41 H new ATOM 0 HG12 VAL A 69 -2.503 3.068 -0.587 1.00 22.41 H new ATOM 0 HG13 VAL A 69 -3.768 2.951 0.659 1.00 22.41 H new ATOM 0 HG21 VAL A 69 -3.999 5.998 1.145 1.00 55.03 H new ATOM 0 HG22 VAL A 69 -3.892 4.833 2.487 1.00 55.03 H new ATOM 0 HG23 VAL A 69 -2.734 6.180 2.383 1.00 55.03 H new ATOM 737 N VAL A 70 -1.135 1.429 1.404 1.00 41.31 N ATOM 738 CA VAL A 70 -0.725 0.209 0.718 1.00 34.35 C ATOM 739 C VAL A 70 -1.841 -0.163 -0.277 1.00 73.04 C ATOM 740 O VAL A 70 -2.935 -0.578 0.138 1.00 30.52 O ATOM 741 CB VAL A 70 -0.513 -0.964 1.749 1.00 24.43 C ATOM 742 CG1 VAL A 70 0.129 -2.189 1.079 1.00 63.12 C ATOM 743 CG2 VAL A 70 0.299 -0.499 2.978 1.00 41.53 C ATOM 0 H VAL A 70 -1.834 1.259 2.127 1.00 41.31 H new ATOM 0 HA VAL A 70 0.220 0.371 0.199 1.00 34.35 H new ATOM 0 HB VAL A 70 -1.497 -1.266 2.107 1.00 24.43 H new ATOM 0 HG11 VAL A 70 0.262 -2.980 1.817 1.00 63.12 H new ATOM 0 HG12 VAL A 70 -0.518 -2.546 0.277 1.00 63.12 H new ATOM 0 HG13 VAL A 70 1.099 -1.911 0.667 1.00 63.12 H new ATOM 0 HG21 VAL A 70 0.426 -1.334 3.667 1.00 41.53 H new ATOM 0 HG22 VAL A 70 1.277 -0.144 2.654 1.00 41.53 H new ATOM 0 HG23 VAL A 70 -0.232 0.309 3.481 1.00 41.53 H new ATOM 753 N VAL A 71 -1.569 0.019 -1.572 1.00 65.33 N ATOM 754 CA VAL A 71 -2.551 -0.200 -2.643 1.00 4.43 C ATOM 755 C VAL A 71 -2.420 -1.622 -3.196 1.00 75.31 C ATOM 756 O VAL A 71 -1.422 -1.963 -3.862 1.00 1.45 O ATOM 757 CB VAL A 71 -2.392 0.866 -3.793 1.00 35.12 C ATOM 758 CG1 VAL A 71 -3.367 0.607 -4.963 1.00 62.00 C ATOM 759 CG2 VAL A 71 -2.575 2.289 -3.227 1.00 21.25 C ATOM 0 H VAL A 71 -0.657 0.324 -1.911 1.00 65.33 H new ATOM 0 HA VAL A 71 -3.549 -0.080 -2.221 1.00 4.43 H new ATOM 0 HB VAL A 71 -1.383 0.773 -4.195 1.00 35.12 H new ATOM 0 HG11 VAL A 71 -3.222 1.366 -5.732 1.00 62.00 H new ATOM 0 HG12 VAL A 71 -3.175 -0.379 -5.385 1.00 62.00 H new ATOM 0 HG13 VAL A 71 -4.393 0.652 -4.598 1.00 62.00 H new ATOM 0 HG21 VAL A 71 -2.463 3.017 -4.030 1.00 21.25 H new ATOM 0 HG22 VAL A 71 -3.569 2.381 -2.789 1.00 21.25 H new ATOM 0 HG23 VAL A 71 -1.822 2.475 -2.461 1.00 21.25 H new ATOM 769 N LEU A 72 -3.428 -2.455 -2.876 1.00 51.40 N ATOM 770 CA LEU A 72 -3.552 -3.813 -3.409 1.00 51.50 C ATOM 771 C LEU A 72 -4.174 -3.755 -4.811 1.00 31.24 C ATOM 772 O LEU A 72 -5.405 -3.794 -4.978 1.00 62.11 O ATOM 773 CB LEU A 72 -4.372 -4.724 -2.447 1.00 2.05 C ATOM 774 CG LEU A 72 -3.769 -4.902 -1.013 1.00 43.21 C ATOM 775 CD1 LEU A 72 -4.589 -5.897 -0.169 1.00 23.34 C ATOM 776 CD2 LEU A 72 -2.285 -5.321 -1.070 1.00 45.21 C ATOM 0 H LEU A 72 -4.180 -2.198 -2.237 1.00 51.40 H new ATOM 0 HA LEU A 72 -2.560 -4.259 -3.489 1.00 51.50 H new ATOM 0 HB2 LEU A 72 -5.376 -4.312 -2.352 1.00 2.05 H new ATOM 0 HB3 LEU A 72 -4.474 -5.708 -2.905 1.00 2.05 H new ATOM 0 HG LEU A 72 -3.823 -3.930 -0.523 1.00 43.21 H new ATOM 0 HD11 LEU A 72 -4.139 -5.993 0.819 1.00 23.34 H new ATOM 0 HD12 LEU A 72 -5.611 -5.532 -0.068 1.00 23.34 H new ATOM 0 HD13 LEU A 72 -4.598 -6.870 -0.660 1.00 23.34 H new ATOM 0 HD21 LEU A 72 -1.900 -5.435 -0.057 1.00 45.21 H new ATOM 0 HD22 LEU A 72 -2.195 -6.268 -1.601 1.00 45.21 H new ATOM 0 HD23 LEU A 72 -1.711 -4.556 -1.592 1.00 45.21 H new ATOM 788 N THR A 73 -3.290 -3.568 -5.798 1.00 43.43 N ATOM 789 CA THR A 73 -3.632 -3.583 -7.225 1.00 43.32 C ATOM 790 C THR A 73 -3.980 -5.012 -7.679 1.00 4.01 C ATOM 791 O THR A 73 -4.845 -5.215 -8.539 1.00 24.45 O ATOM 792 CB THR A 73 -2.436 -3.021 -8.060 1.00 71.00 C ATOM 793 OG1 THR A 73 -1.226 -3.743 -7.740 1.00 34.31 O ATOM 794 CG2 THR A 73 -2.222 -1.523 -7.794 1.00 65.43 C ATOM 0 H THR A 73 -2.299 -3.399 -5.624 1.00 43.43 H new ATOM 0 HA THR A 73 -4.505 -2.951 -7.387 1.00 43.32 H new ATOM 0 HB THR A 73 -2.676 -3.153 -9.115 1.00 71.00 H new ATOM 0 HG1 THR A 73 -0.505 -3.106 -7.552 1.00 34.31 H new ATOM 0 HG21 THR A 73 -1.383 -1.164 -8.390 1.00 65.43 H new ATOM 0 HG22 THR A 73 -3.123 -0.973 -8.066 1.00 65.43 H new ATOM 0 HG23 THR A 73 -2.008 -1.368 -6.736 1.00 65.43 H new ATOM 939 N GLY A 83 1.779 -11.342 -3.623 1.00 72.41 N ATOM 940 CA GLY A 83 1.642 -10.502 -2.434 1.00 70.24 C ATOM 941 C GLY A 83 2.285 -9.133 -2.615 1.00 63.13 C ATOM 942 O GLY A 83 2.895 -8.600 -1.690 1.00 5.31 O ATOM 0 HA2 GLY A 83 0.585 -10.376 -2.201 1.00 70.24 H new ATOM 0 HA3 GLY A 83 2.099 -11.005 -1.582 1.00 70.24 H new ATOM 946 N THR A 84 2.107 -8.556 -3.816 1.00 64.50 N ATOM 947 CA THR A 84 2.743 -7.292 -4.225 1.00 61.54 C ATOM 948 C THR A 84 1.735 -6.149 -4.077 1.00 51.41 C ATOM 949 O THR A 84 0.537 -6.317 -4.374 1.00 13.44 O ATOM 950 CB THR A 84 3.238 -7.346 -5.717 1.00 15.44 C ATOM 951 OG1 THR A 84 2.127 -7.583 -6.599 1.00 14.40 O ATOM 952 CG2 THR A 84 4.290 -8.442 -5.950 1.00 72.14 C ATOM 0 H THR A 84 1.510 -8.959 -4.538 1.00 64.50 H new ATOM 0 HA THR A 84 3.609 -7.129 -3.584 1.00 61.54 H new ATOM 0 HB THR A 84 3.699 -6.381 -5.927 1.00 15.44 H new ATOM 0 HG1 THR A 84 2.445 -7.613 -7.525 1.00 14.40 H new ATOM 0 HG21 THR A 84 4.597 -8.435 -6.996 1.00 72.14 H new ATOM 0 HG22 THR A 84 5.157 -8.255 -5.316 1.00 72.14 H new ATOM 0 HG23 THR A 84 3.863 -9.414 -5.703 1.00 72.14 H new ATOM 960 N ALA A 85 2.229 -4.995 -3.627 1.00 12.41 N ATOM 961 CA ALA A 85 1.413 -3.814 -3.375 1.00 51.14 C ATOM 962 C ALA A 85 2.204 -2.553 -3.707 1.00 0.21 C ATOM 963 O ALA A 85 3.405 -2.462 -3.402 1.00 75.50 O ATOM 964 CB ALA A 85 0.962 -3.802 -1.917 1.00 63.10 C ATOM 0 H ALA A 85 3.219 -4.856 -3.426 1.00 12.41 H new ATOM 0 HA ALA A 85 0.529 -3.841 -4.012 1.00 51.14 H new ATOM 0 HB1 ALA A 85 0.352 -2.918 -1.732 1.00 63.10 H new ATOM 0 HB2 ALA A 85 0.375 -4.697 -1.710 1.00 63.10 H new ATOM 0 HB3 ALA A 85 1.836 -3.783 -1.266 1.00 63.10 H new ATOM 970 N ASP A 86 1.518 -1.584 -4.322 1.00 44.10 N ATOM 971 CA ASP A 86 2.108 -0.287 -4.678 1.00 15.32 C ATOM 972 C ASP A 86 1.945 0.627 -3.472 1.00 71.22 C ATOM 973 O ASP A 86 0.823 0.815 -3.005 1.00 44.32 O ATOM 974 CB ASP A 86 1.385 0.315 -5.915 1.00 52.13 C ATOM 975 CG ASP A 86 1.516 -0.537 -7.191 1.00 73.40 C ATOM 976 OD1 ASP A 86 1.078 -1.709 -7.187 1.00 61.41 O ATOM 977 OD2 ASP A 86 2.038 -0.041 -8.213 1.00 31.24 O ATOM 0 H ASP A 86 0.537 -1.676 -4.588 1.00 44.10 H new ATOM 0 HA ASP A 86 3.161 -0.400 -4.936 1.00 15.32 H new ATOM 0 HB2 ASP A 86 0.328 0.440 -5.680 1.00 52.13 H new ATOM 0 HB3 ASP A 86 1.788 1.309 -6.111 1.00 52.13 H new ATOM 982 N ILE A 87 3.042 1.199 -2.958 1.00 2.54 N ATOM 983 CA ILE A 87 2.984 2.007 -1.724 1.00 55.21 C ATOM 984 C ILE A 87 3.142 3.490 -2.025 1.00 15.13 C ATOM 985 O ILE A 87 4.048 3.928 -2.751 1.00 52.04 O ATOM 986 CB ILE A 87 4.010 1.537 -0.639 1.00 10.34 C ATOM 987 CG1 ILE A 87 5.478 1.560 -1.168 1.00 61.13 C ATOM 988 CG2 ILE A 87 3.608 0.144 -0.128 1.00 33.50 C ATOM 989 CD1 ILE A 87 6.535 1.230 -0.135 1.00 5.42 C ATOM 0 H ILE A 87 3.972 1.121 -3.369 1.00 2.54 H new ATOM 0 HA ILE A 87 1.992 1.849 -1.301 1.00 55.21 H new ATOM 0 HB ILE A 87 3.982 2.240 0.193 1.00 10.34 H new ATOM 0 HG12 ILE A 87 5.563 0.851 -1.992 1.00 61.13 H new ATOM 0 HG13 ILE A 87 5.686 2.549 -1.576 1.00 61.13 H new ATOM 0 HG21 ILE A 87 4.321 -0.186 0.628 1.00 33.50 H new ATOM 0 HG22 ILE A 87 2.611 0.191 0.310 1.00 33.50 H new ATOM 0 HG23 ILE A 87 3.607 -0.562 -0.959 1.00 33.50 H new ATOM 0 HD11 ILE A 87 7.521 1.272 -0.597 1.00 5.42 H new ATOM 0 HD12 ILE A 87 6.485 1.952 0.680 1.00 5.42 H new ATOM 0 HD13 ILE A 87 6.360 0.228 0.257 1.00 5.42 H new ATOM 1001 N TYR A 88 2.251 4.247 -1.400 1.00 43.10 N ATOM 1002 CA TYR A 88 2.036 5.659 -1.645 1.00 23.11 C ATOM 1003 C TYR A 88 2.140 6.405 -0.329 1.00 53.22 C ATOM 1004 O TYR A 88 1.698 5.909 0.718 1.00 25.23 O ATOM 1005 CB TYR A 88 0.638 5.872 -2.280 1.00 15.31 C ATOM 1006 CG TYR A 88 0.534 5.395 -3.732 1.00 63.40 C ATOM 1007 CD1 TYR A 88 0.285 4.060 -4.039 1.00 31.14 C ATOM 1008 CD2 TYR A 88 0.702 6.280 -4.797 1.00 54.45 C ATOM 1009 CE1 TYR A 88 0.206 3.625 -5.346 1.00 61.51 C ATOM 1010 CE2 TYR A 88 0.629 5.848 -6.104 1.00 12.35 C ATOM 1011 CZ TYR A 88 0.377 4.519 -6.374 1.00 22.32 C ATOM 1012 OH TYR A 88 0.300 4.086 -7.682 1.00 45.24 O ATOM 0 H TYR A 88 1.634 3.874 -0.678 1.00 43.10 H new ATOM 0 HA TYR A 88 2.789 6.039 -2.335 1.00 23.11 H new ATOM 0 HB2 TYR A 88 -0.106 5.346 -1.681 1.00 15.31 H new ATOM 0 HB3 TYR A 88 0.389 6.932 -2.238 1.00 15.31 H new ATOM 0 HD1 TYR A 88 0.151 3.350 -3.237 1.00 31.14 H new ATOM 0 HD2 TYR A 88 0.893 7.323 -4.594 1.00 54.45 H new ATOM 0 HE1 TYR A 88 0.010 2.585 -5.560 1.00 61.51 H new ATOM 0 HE2 TYR A 88 0.769 6.548 -6.914 1.00 12.35 H new ATOM 0 HH TYR A 88 0.443 4.844 -8.286 1.00 45.24 H new ATOM 1022 N LYS A 89 2.693 7.605 -0.400 1.00 33.14 N ATOM 1023 CA LYS A 89 2.846 8.490 0.734 1.00 45.13 C ATOM 1024 C LYS A 89 1.894 9.660 0.519 1.00 33.34 C ATOM 1025 O LYS A 89 1.840 10.229 -0.587 1.00 41.44 O ATOM 1026 CB LYS A 89 4.308 8.999 0.849 1.00 23.21 C ATOM 1027 CG LYS A 89 4.677 9.494 2.265 1.00 41.11 C ATOM 1028 CD LYS A 89 6.079 10.135 2.351 1.00 53.13 C ATOM 1029 CE LYS A 89 6.142 11.496 1.637 1.00 70.11 C ATOM 1030 NZ LYS A 89 5.157 12.464 2.200 1.00 0.34 N ATOM 0 H LYS A 89 3.055 7.996 -1.270 1.00 33.14 H new ATOM 0 HA LYS A 89 2.616 7.963 1.660 1.00 45.13 H new ATOM 0 HB2 LYS A 89 4.988 8.196 0.565 1.00 23.21 H new ATOM 0 HB3 LYS A 89 4.459 9.811 0.138 1.00 23.21 H new ATOM 0 HG2 LYS A 89 3.934 10.221 2.591 1.00 41.11 H new ATOM 0 HG3 LYS A 89 4.628 8.654 2.958 1.00 41.11 H new ATOM 0 HD2 LYS A 89 6.354 10.263 3.398 1.00 53.13 H new ATOM 0 HD3 LYS A 89 6.812 9.461 1.909 1.00 53.13 H new ATOM 0 HE2 LYS A 89 7.147 11.907 1.727 1.00 70.11 H new ATOM 0 HE3 LYS A 89 5.948 11.358 0.573 1.00 70.11 H new ATOM 0 HZ1 LYS A 89 5.404 13.427 1.895 1.00 0.34 H new ATOM 0 HZ2 LYS A 89 4.203 12.227 1.859 1.00 0.34 H new ATOM 0 HZ3 LYS A 89 5.176 12.414 3.239 1.00 0.34 H new ATOM 1044 N LYS A 90 1.131 9.985 1.565 1.00 41.32 N ATOM 1045 CA LYS A 90 0.183 11.093 1.554 1.00 61.05 C ATOM 1046 C LYS A 90 0.955 12.416 1.389 1.00 62.32 C ATOM 1047 O LYS A 90 1.920 12.674 2.117 1.00 0.31 O ATOM 1048 CB LYS A 90 -0.669 11.075 2.857 1.00 12.04 C ATOM 1049 CG LYS A 90 -1.912 11.996 2.833 1.00 75.44 C ATOM 1050 CD LYS A 90 -2.683 11.991 4.177 1.00 64.42 C ATOM 1051 CE LYS A 90 -3.828 13.016 4.230 1.00 53.41 C ATOM 1052 NZ LYS A 90 -4.842 12.789 3.169 1.00 42.10 N ATOM 0 H LYS A 90 1.157 9.479 2.450 1.00 41.32 H new ATOM 0 HA LYS A 90 -0.505 10.994 0.714 1.00 61.05 H new ATOM 0 HB2 LYS A 90 -0.996 10.053 3.047 1.00 12.04 H new ATOM 0 HB3 LYS A 90 -0.034 11.367 3.693 1.00 12.04 H new ATOM 0 HG2 LYS A 90 -1.601 13.014 2.601 1.00 75.44 H new ATOM 0 HG3 LYS A 90 -2.581 11.677 2.034 1.00 75.44 H new ATOM 0 HD2 LYS A 90 -3.089 10.995 4.350 1.00 64.42 H new ATOM 0 HD3 LYS A 90 -1.985 12.196 4.988 1.00 64.42 H new ATOM 0 HE2 LYS A 90 -4.311 12.967 5.206 1.00 53.41 H new ATOM 0 HE3 LYS A 90 -3.418 14.021 4.127 1.00 53.41 H new ATOM 0 HZ1 LYS A 90 -4.820 13.579 2.493 1.00 42.10 H new ATOM 0 HZ2 LYS A 90 -4.631 11.901 2.671 1.00 42.10 H new ATOM 0 HZ3 LYS A 90 -5.787 12.728 3.599 1.00 42.10 H new ATOM 1066 N LYS A 91 0.551 13.205 0.387 1.00 13.13 N ATOM 1067 CA LYS A 91 1.162 14.504 0.075 1.00 1.34 C ATOM 1068 C LYS A 91 0.890 15.522 1.196 1.00 14.34 C ATOM 1069 O LYS A 91 1.621 16.503 1.357 1.00 3.24 O ATOM 1070 CB LYS A 91 0.633 15.015 -1.286 1.00 10.13 C ATOM 1071 CG LYS A 91 0.911 14.062 -2.469 1.00 24.50 C ATOM 1072 CD LYS A 91 0.481 14.620 -3.857 1.00 32.43 C ATOM 1073 CE LYS A 91 1.377 15.768 -4.388 1.00 51.03 C ATOM 1074 NZ LYS A 91 1.255 17.032 -3.608 1.00 34.42 N ATOM 0 H LYS A 91 -0.217 12.958 -0.237 1.00 13.13 H new ATOM 0 HA LYS A 91 2.243 14.379 0.004 1.00 1.34 H new ATOM 0 HB2 LYS A 91 -0.442 15.176 -1.208 1.00 10.13 H new ATOM 0 HB3 LYS A 91 1.086 15.983 -1.499 1.00 10.13 H new ATOM 0 HG2 LYS A 91 1.977 13.837 -2.496 1.00 24.50 H new ATOM 0 HG3 LYS A 91 0.391 13.121 -2.292 1.00 24.50 H new ATOM 0 HD2 LYS A 91 0.487 13.805 -4.581 1.00 32.43 H new ATOM 0 HD3 LYS A 91 -0.546 14.978 -3.789 1.00 32.43 H new ATOM 0 HE2 LYS A 91 2.417 15.442 -4.374 1.00 51.03 H new ATOM 0 HE3 LYS A 91 1.119 15.967 -5.428 1.00 51.03 H new ATOM 0 HZ1 LYS A 91 1.244 17.842 -4.260 1.00 34.42 H new ATOM 0 HZ2 LYS A 91 0.372 17.017 -3.059 1.00 34.42 H new ATOM 0 HZ3 LYS A 91 2.064 17.120 -2.960 1.00 34.42 H new