USER MOD reduce.3.24.130724 H: found=0, std=0, add=481, rem=0, adj=20 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 Set 1.1: A 39 LYS NZ :NH3+ -170:sc= 0.543 (180deg=0.353) USER MOD Set 1.2: A 42 THR OG1 : rot -92:sc= 0.681 USER MOD Set 2.1: A 27 LYS NZ :NH3+ 156:sc= 0.118 (180deg=0) USER MOD Set 2.2: A 88 TYR OH : rot 180:sc= 0.118 USER MOD Single : A 25 MET CE :methyl -120:sc= 0 (180deg=-0.362) USER MOD Single : A 26 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0142) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= -0.743 USER MOD Single : A 45 THR OG1 : rot 123:sc= 0.87 USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 MET CE :methyl -136:sc= -0.0387 (180deg=-1.62) USER MOD Single : A 50 SER OG : rot 83:sc= 0.234 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 LYS NZ :NH3+ 153:sc= 1.71 (180deg=-0.0409) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 THR OG1 : rot 180:sc= 0 USER MOD Single : A 84 THR OG1 : rot 180:sc= -0.0379 USER MOD Single : A 89 LYS NZ :NH3+ 168:sc= 0.042 (180deg=0.019) USER MOD Single : A 90 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 91 LYS NZ :NH3+ -175:sc= 0.627 (180deg=0.612) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 22 0.032 3.222 8.314 1.00 3.55 N ATOM 2 CA ALA A 22 -0.063 2.530 7.017 1.00 64.23 C ATOM 3 C ALA A 22 -1.463 1.896 6.872 1.00 63.23 C ATOM 4 O ALA A 22 -1.781 0.931 7.568 1.00 51.42 O ATOM 5 CB ALA A 22 1.056 1.490 6.917 1.00 3.55 C ATOM 0 HA ALA A 22 0.064 3.236 6.196 1.00 64.23 H new ATOM 0 HB1 ALA A 22 0.990 0.975 5.959 1.00 3.55 H new ATOM 0 HB2 ALA A 22 2.023 1.987 6.996 1.00 3.55 H new ATOM 0 HB3 ALA A 22 0.953 0.766 7.725 1.00 3.55 H new ATOM 13 N GLU A 23 -2.295 2.464 5.977 1.00 20.01 N ATOM 14 CA GLU A 23 -3.712 2.057 5.782 1.00 52.41 C ATOM 15 C GLU A 23 -3.881 1.291 4.449 1.00 10.33 C ATOM 16 O GLU A 23 -3.436 1.761 3.399 1.00 54.25 O ATOM 17 CB GLU A 23 -4.628 3.319 5.803 1.00 52.20 C ATOM 18 CG GLU A 23 -4.178 4.447 4.846 1.00 52.43 C ATOM 19 CD GLU A 23 -5.128 5.651 4.790 1.00 41.24 C ATOM 20 OE1 GLU A 23 -5.159 6.442 5.753 1.00 34.41 O ATOM 21 OE2 GLU A 23 -5.862 5.802 3.790 1.00 61.01 O ATOM 0 H GLU A 23 -2.006 3.224 5.362 1.00 20.01 H new ATOM 0 HA GLU A 23 -4.002 1.391 6.595 1.00 52.41 H new ATOM 0 HB2 GLU A 23 -5.644 3.021 5.543 1.00 52.20 H new ATOM 0 HB3 GLU A 23 -4.662 3.712 6.819 1.00 52.20 H new ATOM 0 HG2 GLU A 23 -3.191 4.793 5.152 1.00 52.43 H new ATOM 0 HG3 GLU A 23 -4.075 4.035 3.842 1.00 52.43 H new ATOM 28 N ILE A 24 -4.513 0.104 4.502 1.00 73.25 N ATOM 29 CA ILE A 24 -4.800 -0.715 3.304 1.00 13.21 C ATOM 30 C ILE A 24 -5.950 -0.090 2.477 1.00 24.11 C ATOM 31 O ILE A 24 -7.029 0.184 3.007 1.00 13.44 O ATOM 32 CB ILE A 24 -5.159 -2.203 3.704 1.00 3.10 C ATOM 33 CG1 ILE A 24 -3.936 -2.929 4.348 1.00 72.21 C ATOM 34 CG2 ILE A 24 -5.686 -3.023 2.502 1.00 75.20 C ATOM 35 CD1 ILE A 24 -2.794 -3.251 3.389 1.00 21.52 C ATOM 0 H ILE A 24 -4.839 -0.316 5.373 1.00 73.25 H new ATOM 0 HA ILE A 24 -3.899 -0.735 2.690 1.00 13.21 H new ATOM 0 HB ILE A 24 -5.959 -2.138 4.441 1.00 3.10 H new ATOM 0 HG12 ILE A 24 -3.548 -2.307 5.154 1.00 72.21 H new ATOM 0 HG13 ILE A 24 -4.282 -3.858 4.801 1.00 72.21 H new ATOM 0 HG21 ILE A 24 -5.918 -4.037 2.827 1.00 75.20 H new ATOM 0 HG22 ILE A 24 -6.587 -2.553 2.108 1.00 75.20 H new ATOM 0 HG23 ILE A 24 -4.924 -3.057 1.723 1.00 75.20 H new ATOM 0 HD11 ILE A 24 -1.994 -3.754 3.932 1.00 21.52 H new ATOM 0 HD12 ILE A 24 -3.159 -3.902 2.595 1.00 21.52 H new ATOM 0 HD13 ILE A 24 -2.413 -2.327 2.954 1.00 21.52 H new ATOM 47 N MET A 25 -5.680 0.156 1.187 1.00 10.44 N ATOM 48 CA MET A 25 -6.684 0.576 0.184 1.00 33.32 C ATOM 49 C MET A 25 -6.547 -0.363 -1.025 1.00 44.10 C ATOM 50 O MET A 25 -5.469 -0.922 -1.258 1.00 62.23 O ATOM 51 CB MET A 25 -6.448 2.052 -0.263 1.00 3.41 C ATOM 52 CG MET A 25 -6.470 3.079 0.879 1.00 2.54 C ATOM 53 SD MET A 25 -8.130 3.477 1.470 1.00 2.31 S ATOM 54 CE MET A 25 -8.697 4.575 0.169 1.00 13.14 C ATOM 0 H MET A 25 -4.741 0.068 0.798 1.00 10.44 H new ATOM 0 HA MET A 25 -7.684 0.520 0.614 1.00 33.32 H new ATOM 0 HB2 MET A 25 -5.486 2.114 -0.771 1.00 3.41 H new ATOM 0 HB3 MET A 25 -7.211 2.323 -0.992 1.00 3.41 H new ATOM 0 HG2 MET A 25 -5.880 2.695 1.712 1.00 2.54 H new ATOM 0 HG3 MET A 25 -5.986 3.995 0.541 1.00 2.54 H new ATOM 0 HE1 MET A 25 -8.935 5.550 0.594 1.00 13.14 H new ATOM 0 HE2 MET A 25 -7.913 4.687 -0.580 1.00 13.14 H new ATOM 0 HE3 MET A 25 -9.588 4.155 -0.299 1.00 13.14 H new ATOM 64 N LYS A 26 -7.637 -0.569 -1.771 1.00 71.03 N ATOM 65 CA LYS A 26 -7.595 -1.323 -3.034 1.00 70.54 C ATOM 66 C LYS A 26 -7.386 -0.308 -4.174 1.00 0.13 C ATOM 67 O LYS A 26 -7.867 0.822 -4.084 1.00 1.01 O ATOM 68 CB LYS A 26 -8.915 -2.132 -3.194 1.00 21.01 C ATOM 69 CG LYS A 26 -8.871 -3.353 -4.147 1.00 12.55 C ATOM 70 CD LYS A 26 -8.967 -2.981 -5.648 1.00 45.02 C ATOM 71 CE LYS A 26 -8.989 -4.199 -6.575 1.00 32.10 C ATOM 72 NZ LYS A 26 -7.744 -5.003 -6.479 1.00 45.53 N ATOM 0 H LYS A 26 -8.564 -0.224 -1.523 1.00 71.03 H new ATOM 0 HA LYS A 26 -6.776 -2.043 -3.051 1.00 70.54 H new ATOM 0 HB2 LYS A 26 -9.222 -2.481 -2.208 1.00 21.01 H new ATOM 0 HB3 LYS A 26 -9.690 -1.452 -3.547 1.00 21.01 H new ATOM 0 HG2 LYS A 26 -7.944 -3.901 -3.977 1.00 12.55 H new ATOM 0 HG3 LYS A 26 -9.690 -4.027 -3.897 1.00 12.55 H new ATOM 0 HD2 LYS A 26 -9.870 -2.392 -5.812 1.00 45.02 H new ATOM 0 HD3 LYS A 26 -8.121 -2.347 -5.913 1.00 45.02 H new ATOM 0 HE2 LYS A 26 -9.844 -4.827 -6.326 1.00 32.10 H new ATOM 0 HE3 LYS A 26 -9.126 -3.867 -7.604 1.00 32.10 H new ATOM 0 HZ1 LYS A 26 -7.776 -5.777 -7.173 1.00 45.53 H new ATOM 0 HZ2 LYS A 26 -6.923 -4.396 -6.676 1.00 45.53 H new ATOM 0 HZ3 LYS A 26 -7.660 -5.399 -5.521 1.00 45.53 H new ATOM 86 N LYS A 27 -6.677 -0.731 -5.238 1.00 2.22 N ATOM 87 CA LYS A 27 -6.279 0.143 -6.364 1.00 75.40 C ATOM 88 C LYS A 27 -7.463 0.957 -6.945 1.00 73.04 C ATOM 89 O LYS A 27 -7.299 2.125 -7.295 1.00 13.15 O ATOM 90 CB LYS A 27 -5.597 -0.700 -7.479 1.00 41.43 C ATOM 91 CG LYS A 27 -4.873 0.137 -8.564 1.00 41.31 C ATOM 92 CD LYS A 27 -3.637 0.886 -7.998 1.00 74.22 C ATOM 93 CE LYS A 27 -3.008 1.860 -9.010 1.00 23.14 C ATOM 94 NZ LYS A 27 -1.719 2.429 -8.525 1.00 74.22 N ATOM 0 H LYS A 27 -6.361 -1.695 -5.343 1.00 2.22 H new ATOM 0 HA LYS A 27 -5.569 0.869 -5.968 1.00 75.40 H new ATOM 0 HB2 LYS A 27 -4.876 -1.375 -7.017 1.00 41.43 H new ATOM 0 HB3 LYS A 27 -6.352 -1.321 -7.961 1.00 41.43 H new ATOM 0 HG2 LYS A 27 -4.558 -0.518 -9.376 1.00 41.31 H new ATOM 0 HG3 LYS A 27 -5.570 0.859 -8.989 1.00 41.31 H new ATOM 0 HD2 LYS A 27 -3.931 1.438 -7.105 1.00 74.22 H new ATOM 0 HD3 LYS A 27 -2.887 0.157 -7.689 1.00 74.22 H new ATOM 0 HE2 LYS A 27 -2.841 1.341 -9.954 1.00 23.14 H new ATOM 0 HE3 LYS A 27 -3.707 2.671 -9.212 1.00 23.14 H new ATOM 0 HZ1 LYS A 27 -1.145 2.731 -9.338 1.00 74.22 H new ATOM 0 HZ2 LYS A 27 -1.909 3.248 -7.913 1.00 74.22 H new ATOM 0 HZ3 LYS A 27 -1.202 1.706 -7.985 1.00 74.22 H new ATOM 108 N THR A 28 -8.653 0.337 -7.001 1.00 14.42 N ATOM 109 CA THR A 28 -9.858 0.955 -7.589 1.00 45.31 C ATOM 110 C THR A 28 -10.378 2.139 -6.736 1.00 24.22 C ATOM 111 O THR A 28 -10.567 3.245 -7.261 1.00 11.40 O ATOM 112 CB THR A 28 -10.985 -0.107 -7.779 1.00 41.34 C ATOM 113 OG1 THR A 28 -10.462 -1.228 -8.504 1.00 13.21 O ATOM 114 CG2 THR A 28 -12.214 0.460 -8.525 1.00 72.24 C ATOM 0 H THR A 28 -8.809 -0.605 -6.641 1.00 14.42 H new ATOM 0 HA THR A 28 -9.573 1.350 -8.564 1.00 45.31 H new ATOM 0 HB THR A 28 -11.319 -0.411 -6.787 1.00 41.34 H new ATOM 0 HG1 THR A 28 -11.167 -1.898 -8.624 1.00 13.21 H new ATOM 0 HG21 THR A 28 -12.968 -0.320 -8.630 1.00 72.24 H new ATOM 0 HG22 THR A 28 -12.631 1.293 -7.959 1.00 72.24 H new ATOM 0 HG23 THR A 28 -11.912 0.808 -9.513 1.00 72.24 H new ATOM 122 N ASP A 29 -10.589 1.913 -5.413 1.00 3.45 N ATOM 123 CA ASP A 29 -11.104 2.975 -4.509 1.00 21.13 C ATOM 124 C ASP A 29 -10.050 4.077 -4.319 1.00 4.11 C ATOM 125 O ASP A 29 -10.364 5.264 -4.344 1.00 44.14 O ATOM 126 CB ASP A 29 -11.584 2.412 -3.130 1.00 13.05 C ATOM 127 CG ASP A 29 -10.559 1.555 -2.359 1.00 1.14 C ATOM 128 OD1 ASP A 29 -9.591 2.096 -1.807 1.00 62.54 O ATOM 129 OD2 ASP A 29 -10.744 0.330 -2.266 1.00 42.23 O ATOM 0 H ASP A 29 -10.414 1.019 -4.954 1.00 3.45 H new ATOM 0 HA ASP A 29 -11.982 3.407 -4.989 1.00 21.13 H new ATOM 0 HB2 ASP A 29 -11.875 3.251 -2.498 1.00 13.05 H new ATOM 0 HB3 ASP A 29 -12.479 1.812 -3.296 1.00 13.05 H new ATOM 134 N PHE A 30 -8.793 3.650 -4.144 1.00 23.41 N ATOM 135 CA PHE A 30 -7.659 4.551 -3.982 1.00 23.50 C ATOM 136 C PHE A 30 -7.447 5.462 -5.216 1.00 44.43 C ATOM 137 O PHE A 30 -7.146 6.650 -5.052 1.00 54.02 O ATOM 138 CB PHE A 30 -6.374 3.749 -3.688 1.00 51.41 C ATOM 139 CG PHE A 30 -5.174 4.649 -3.517 1.00 70.34 C ATOM 140 CD1 PHE A 30 -4.985 5.353 -2.334 1.00 3.15 C ATOM 141 CD2 PHE A 30 -4.262 4.829 -4.549 1.00 33.44 C ATOM 142 CE1 PHE A 30 -3.920 6.201 -2.190 1.00 44.01 C ATOM 143 CE2 PHE A 30 -3.197 5.674 -4.398 1.00 4.31 C ATOM 144 CZ PHE A 30 -3.026 6.360 -3.221 1.00 70.31 C ATOM 0 H PHE A 30 -8.539 2.663 -4.112 1.00 23.41 H new ATOM 0 HA PHE A 30 -7.885 5.199 -3.136 1.00 23.50 H new ATOM 0 HB2 PHE A 30 -6.515 3.157 -2.784 1.00 51.41 H new ATOM 0 HB3 PHE A 30 -6.189 3.049 -4.502 1.00 51.41 H new ATOM 0 HD1 PHE A 30 -5.685 5.230 -1.521 1.00 3.15 H new ATOM 0 HD2 PHE A 30 -4.395 4.297 -5.479 1.00 33.44 H new ATOM 0 HE1 PHE A 30 -3.783 6.744 -1.267 1.00 44.01 H new ATOM 0 HE2 PHE A 30 -2.490 5.802 -5.205 1.00 4.31 H new ATOM 0 HZ PHE A 30 -2.185 7.028 -3.105 1.00 70.31 H new ATOM 154 N ASP A 31 -7.571 4.883 -6.433 1.00 34.35 N ATOM 155 CA ASP A 31 -7.338 5.605 -7.721 1.00 13.01 C ATOM 156 C ASP A 31 -8.074 6.956 -7.772 1.00 21.12 C ATOM 157 O ASP A 31 -7.504 7.971 -8.190 1.00 23.35 O ATOM 158 CB ASP A 31 -7.785 4.724 -8.920 1.00 41.11 C ATOM 159 CG ASP A 31 -7.731 5.451 -10.286 1.00 34.52 C ATOM 160 OD1 ASP A 31 -6.622 5.661 -10.828 1.00 55.55 O ATOM 161 OD2 ASP A 31 -8.806 5.800 -10.829 1.00 12.20 O ATOM 0 H ASP A 31 -7.834 3.905 -6.557 1.00 34.35 H new ATOM 0 HA ASP A 31 -6.269 5.805 -7.787 1.00 13.01 H new ATOM 0 HB2 ASP A 31 -7.150 3.839 -8.965 1.00 41.11 H new ATOM 0 HB3 ASP A 31 -8.803 4.377 -8.744 1.00 41.11 H new ATOM 166 N LYS A 32 -9.314 6.939 -7.274 1.00 62.13 N ATOM 167 CA LYS A 32 -10.223 8.106 -7.241 1.00 14.12 C ATOM 168 C LYS A 32 -9.593 9.334 -6.539 1.00 0.01 C ATOM 169 O LYS A 32 -9.865 10.482 -6.913 1.00 5.03 O ATOM 170 CB LYS A 32 -11.525 7.706 -6.506 1.00 70.22 C ATOM 171 CG LYS A 32 -12.237 6.469 -7.105 1.00 11.11 C ATOM 172 CD LYS A 32 -13.401 5.959 -6.228 1.00 61.14 C ATOM 173 CE LYS A 32 -14.523 6.995 -6.072 1.00 4.23 C ATOM 174 NZ LYS A 32 -15.608 6.512 -5.184 1.00 62.21 N ATOM 0 H LYS A 32 -9.730 6.099 -6.872 1.00 62.13 H new ATOM 0 HA LYS A 32 -10.428 8.395 -8.272 1.00 14.12 H new ATOM 0 HB2 LYS A 32 -11.292 7.506 -5.460 1.00 70.22 H new ATOM 0 HB3 LYS A 32 -12.213 8.551 -6.523 1.00 70.22 H new ATOM 0 HG2 LYS A 32 -12.618 6.720 -8.095 1.00 11.11 H new ATOM 0 HG3 LYS A 32 -11.511 5.667 -7.237 1.00 11.11 H new ATOM 0 HD2 LYS A 32 -13.810 5.050 -6.668 1.00 61.14 H new ATOM 0 HD3 LYS A 32 -13.018 5.693 -5.243 1.00 61.14 H new ATOM 0 HE2 LYS A 32 -14.109 7.919 -5.668 1.00 4.23 H new ATOM 0 HE3 LYS A 32 -14.936 7.232 -7.052 1.00 4.23 H new ATOM 0 HZ1 LYS A 32 -16.344 7.242 -5.107 1.00 62.21 H new ATOM 0 HZ2 LYS A 32 -16.021 5.644 -5.581 1.00 62.21 H new ATOM 0 HZ3 LYS A 32 -15.220 6.310 -4.240 1.00 62.21 H new ATOM 188 N VAL A 33 -8.756 9.068 -5.514 1.00 1.25 N ATOM 189 CA VAL A 33 -8.106 10.111 -4.685 1.00 3.23 C ATOM 190 C VAL A 33 -6.573 10.102 -4.868 1.00 40.42 C ATOM 191 O VAL A 33 -5.866 10.834 -4.164 1.00 11.44 O ATOM 192 CB VAL A 33 -8.468 9.918 -3.156 1.00 52.04 C ATOM 193 CG1 VAL A 33 -9.985 10.104 -2.918 1.00 2.53 C ATOM 194 CG2 VAL A 33 -8.004 8.536 -2.623 1.00 21.04 C ATOM 0 H VAL A 33 -8.509 8.118 -5.235 1.00 1.25 H new ATOM 0 HA VAL A 33 -8.485 11.077 -5.020 1.00 3.23 H new ATOM 0 HB VAL A 33 -7.931 10.687 -2.600 1.00 52.04 H new ATOM 0 HG11 VAL A 33 -10.207 9.966 -1.860 1.00 2.53 H new ATOM 0 HG12 VAL A 33 -10.281 11.108 -3.223 1.00 2.53 H new ATOM 0 HG13 VAL A 33 -10.538 9.369 -3.503 1.00 2.53 H new ATOM 0 HG21 VAL A 33 -8.271 8.444 -1.570 1.00 21.04 H new ATOM 0 HG22 VAL A 33 -8.491 7.744 -3.192 1.00 21.04 H new ATOM 0 HG23 VAL A 33 -6.923 8.448 -2.732 1.00 21.04 H new ATOM 204 N ALA A 34 -6.065 9.322 -5.849 1.00 53.54 N ATOM 205 CA ALA A 34 -4.602 9.090 -6.013 1.00 72.01 C ATOM 206 C ALA A 34 -3.798 10.385 -6.312 1.00 44.54 C ATOM 207 O ALA A 34 -2.591 10.446 -6.039 1.00 55.04 O ATOM 208 CB ALA A 34 -4.354 8.044 -7.107 1.00 22.13 C ATOM 0 H ALA A 34 -6.641 8.841 -6.540 1.00 53.54 H new ATOM 0 HA ALA A 34 -4.238 8.720 -5.055 1.00 72.01 H new ATOM 0 HB1 ALA A 34 -3.282 7.882 -7.219 1.00 22.13 H new ATOM 0 HB2 ALA A 34 -4.836 7.106 -6.830 1.00 22.13 H new ATOM 0 HB3 ALA A 34 -4.768 8.399 -8.051 1.00 22.13 H new ATOM 214 N SER A 35 -4.475 11.418 -6.857 1.00 45.30 N ATOM 215 CA SER A 35 -3.860 12.739 -7.159 1.00 51.14 C ATOM 216 C SER A 35 -3.348 13.437 -5.884 1.00 20.24 C ATOM 217 O SER A 35 -2.420 14.258 -5.933 1.00 24.02 O ATOM 218 CB SER A 35 -4.881 13.643 -7.881 1.00 40.04 C ATOM 219 OG SER A 35 -5.388 13.002 -9.040 1.00 34.21 O ATOM 0 H SER A 35 -5.464 11.365 -7.102 1.00 45.30 H new ATOM 0 HA SER A 35 -3.002 12.565 -7.808 1.00 51.14 H new ATOM 0 HB2 SER A 35 -5.701 13.885 -7.205 1.00 40.04 H new ATOM 0 HB3 SER A 35 -4.408 14.585 -8.158 1.00 40.04 H new ATOM 0 HG SER A 35 -6.035 13.590 -9.483 1.00 34.21 H new ATOM 225 N GLU A 36 -3.970 13.084 -4.743 1.00 30.21 N ATOM 226 CA GLU A 36 -3.628 13.639 -3.420 1.00 75.15 C ATOM 227 C GLU A 36 -2.548 12.786 -2.727 1.00 10.10 C ATOM 228 O GLU A 36 -2.298 12.950 -1.525 1.00 10.31 O ATOM 229 CB GLU A 36 -4.916 13.704 -2.547 1.00 52.40 C ATOM 230 CG GLU A 36 -6.115 14.417 -3.214 1.00 63.35 C ATOM 231 CD GLU A 36 -5.765 15.802 -3.805 1.00 63.44 C ATOM 232 OE1 GLU A 36 -5.770 16.795 -3.061 1.00 3.02 O ATOM 233 OE2 GLU A 36 -5.481 15.901 -5.019 1.00 44.14 O ATOM 0 H GLU A 36 -4.728 12.402 -4.713 1.00 30.21 H new ATOM 0 HA GLU A 36 -3.223 14.643 -3.548 1.00 75.15 H new ATOM 0 HB2 GLU A 36 -5.214 12.688 -2.287 1.00 52.40 H new ATOM 0 HB3 GLU A 36 -4.680 14.215 -1.614 1.00 52.40 H new ATOM 0 HG2 GLU A 36 -6.508 13.782 -4.008 1.00 63.35 H new ATOM 0 HG3 GLU A 36 -6.910 14.536 -2.478 1.00 63.35 H new ATOM 240 N TYR A 37 -1.939 11.846 -3.481 1.00 4.40 N ATOM 241 CA TYR A 37 -0.890 10.937 -2.976 1.00 74.33 C ATOM 242 C TYR A 37 0.230 10.812 -4.019 1.00 2.12 C ATOM 243 O TYR A 37 0.025 11.109 -5.197 1.00 63.05 O ATOM 244 CB TYR A 37 -1.498 9.545 -2.674 1.00 4.21 C ATOM 245 CG TYR A 37 -2.582 9.569 -1.587 1.00 20.41 C ATOM 246 CD1 TYR A 37 -3.923 9.805 -1.904 1.00 25.32 C ATOM 247 CD2 TYR A 37 -2.259 9.374 -0.253 1.00 74.33 C ATOM 248 CE1 TYR A 37 -4.890 9.848 -0.927 1.00 20.45 C ATOM 249 CE2 TYR A 37 -3.221 9.419 0.726 1.00 50.15 C ATOM 250 CZ TYR A 37 -4.536 9.648 0.387 1.00 15.43 C ATOM 251 OH TYR A 37 -5.500 9.688 1.365 1.00 71.45 O ATOM 0 H TYR A 37 -2.164 11.696 -4.465 1.00 4.40 H new ATOM 0 HA TYR A 37 -0.474 11.344 -2.055 1.00 74.33 H new ATOM 0 HB2 TYR A 37 -1.924 9.137 -3.591 1.00 4.21 H new ATOM 0 HB3 TYR A 37 -0.701 8.869 -2.365 1.00 4.21 H new ATOM 0 HD1 TYR A 37 -4.205 9.956 -2.936 1.00 25.32 H new ATOM 0 HD2 TYR A 37 -1.232 9.183 0.021 1.00 74.33 H new ATOM 0 HE1 TYR A 37 -5.920 10.038 -1.190 1.00 20.45 H new ATOM 0 HE2 TYR A 37 -2.947 9.275 1.761 1.00 50.15 H new ATOM 0 HH TYR A 37 -5.087 9.526 2.239 1.00 71.45 H new ATOM 261 N THR A 38 1.412 10.375 -3.569 1.00 35.14 N ATOM 262 CA THR A 38 2.586 10.197 -4.431 1.00 4.13 C ATOM 263 C THR A 38 3.245 8.842 -4.124 1.00 21.22 C ATOM 264 O THR A 38 3.629 8.566 -2.982 1.00 42.34 O ATOM 265 CB THR A 38 3.611 11.384 -4.279 1.00 1.34 C ATOM 266 OG1 THR A 38 4.772 11.158 -5.099 1.00 71.11 O ATOM 267 CG2 THR A 38 4.051 11.629 -2.827 1.00 23.33 C ATOM 0 H THR A 38 1.582 10.134 -2.593 1.00 35.14 H new ATOM 0 HA THR A 38 2.258 10.205 -5.470 1.00 4.13 H new ATOM 0 HB THR A 38 3.084 12.279 -4.611 1.00 1.34 H new ATOM 0 HG1 THR A 38 5.397 11.905 -4.994 1.00 71.11 H new ATOM 0 HG21 THR A 38 4.756 12.460 -2.796 1.00 23.33 H new ATOM 0 HG22 THR A 38 3.179 11.870 -2.218 1.00 23.33 H new ATOM 0 HG23 THR A 38 4.530 10.732 -2.436 1.00 23.33 H new ATOM 275 N LYS A 39 3.317 7.980 -5.147 1.00 60.23 N ATOM 276 CA LYS A 39 3.921 6.652 -5.041 1.00 45.41 C ATOM 277 C LYS A 39 5.434 6.768 -4.846 1.00 4.55 C ATOM 278 O LYS A 39 6.111 7.480 -5.598 1.00 42.41 O ATOM 279 CB LYS A 39 3.604 5.817 -6.304 1.00 41.15 C ATOM 280 CG LYS A 39 4.142 4.376 -6.257 1.00 2.32 C ATOM 281 CD LYS A 39 3.785 3.565 -7.517 1.00 51.34 C ATOM 282 CE LYS A 39 4.428 2.174 -7.510 1.00 4.22 C ATOM 283 NZ LYS A 39 4.036 1.366 -8.687 1.00 75.12 N ATOM 0 H LYS A 39 2.954 8.190 -6.077 1.00 60.23 H new ATOM 0 HA LYS A 39 3.498 6.146 -4.173 1.00 45.41 H new ATOM 0 HB2 LYS A 39 2.523 5.785 -6.444 1.00 41.15 H new ATOM 0 HB3 LYS A 39 4.023 6.322 -7.174 1.00 41.15 H new ATOM 0 HG2 LYS A 39 5.226 4.401 -6.141 1.00 2.32 H new ATOM 0 HG3 LYS A 39 3.739 3.871 -5.379 1.00 2.32 H new ATOM 0 HD2 LYS A 39 2.702 3.463 -7.587 1.00 51.34 H new ATOM 0 HD3 LYS A 39 4.111 4.110 -8.403 1.00 51.34 H new ATOM 0 HE2 LYS A 39 5.513 2.278 -7.489 1.00 4.22 H new ATOM 0 HE3 LYS A 39 4.141 1.648 -6.599 1.00 4.22 H new ATOM 0 HZ1 LYS A 39 4.354 0.385 -8.556 1.00 75.12 H new ATOM 0 HZ2 LYS A 39 3.001 1.384 -8.791 1.00 75.12 H new ATOM 0 HZ3 LYS A 39 4.477 1.761 -9.542 1.00 75.12 H new ATOM 297 N ILE A 40 5.944 6.082 -3.822 1.00 11.05 N ATOM 298 CA ILE A 40 7.382 6.034 -3.522 1.00 65.23 C ATOM 299 C ILE A 40 7.967 4.656 -3.886 1.00 62.12 C ATOM 300 O ILE A 40 9.185 4.462 -3.840 1.00 54.24 O ATOM 301 CB ILE A 40 7.655 6.405 -2.014 1.00 52.41 C ATOM 302 CG1 ILE A 40 6.878 5.460 -1.036 1.00 63.04 C ATOM 303 CG2 ILE A 40 7.294 7.890 -1.759 1.00 53.54 C ATOM 304 CD1 ILE A 40 7.097 5.717 0.456 1.00 13.34 C ATOM 0 H ILE A 40 5.372 5.541 -3.173 1.00 11.05 H new ATOM 0 HA ILE A 40 7.888 6.779 -4.136 1.00 65.23 H new ATOM 0 HB ILE A 40 8.718 6.264 -1.817 1.00 52.41 H new ATOM 0 HG12 ILE A 40 5.812 5.547 -1.247 1.00 63.04 H new ATOM 0 HG13 ILE A 40 7.163 4.431 -1.253 1.00 63.04 H new ATOM 0 HG21 ILE A 40 7.486 8.137 -0.715 1.00 53.54 H new ATOM 0 HG22 ILE A 40 7.902 8.528 -2.400 1.00 53.54 H new ATOM 0 HG23 ILE A 40 6.239 8.052 -1.982 1.00 53.54 H new ATOM 0 HD11 ILE A 40 6.511 5.005 1.038 1.00 13.34 H new ATOM 0 HD12 ILE A 40 8.154 5.598 0.694 1.00 13.34 H new ATOM 0 HD13 ILE A 40 6.782 6.732 0.700 1.00 13.34 H new ATOM 316 N GLY A 41 7.079 3.706 -4.245 1.00 4.15 N ATOM 317 CA GLY A 41 7.489 2.400 -4.759 1.00 15.51 C ATOM 318 C GLY A 41 6.385 1.358 -4.666 1.00 13.42 C ATOM 319 O GLY A 41 5.253 1.674 -4.304 1.00 4.34 O ATOM 0 H GLY A 41 6.068 3.829 -4.184 1.00 4.15 H new ATOM 0 HA2 GLY A 41 7.797 2.504 -5.799 1.00 15.51 H new ATOM 0 HA3 GLY A 41 8.359 2.052 -4.202 1.00 15.51 H new ATOM 323 N THR A 42 6.713 0.123 -5.060 1.00 12.41 N ATOM 324 CA THR A 42 5.892 -1.072 -4.800 1.00 20.24 C ATOM 325 C THR A 42 6.691 -2.007 -3.879 1.00 62.11 C ATOM 326 O THR A 42 7.898 -2.199 -4.092 1.00 13.31 O ATOM 327 CB THR A 42 5.527 -1.832 -6.128 1.00 64.15 C ATOM 328 OG1 THR A 42 4.881 -0.933 -7.039 1.00 32.24 O ATOM 329 CG2 THR A 42 4.601 -3.050 -5.875 1.00 44.21 C ATOM 0 H THR A 42 7.569 -0.081 -5.577 1.00 12.41 H new ATOM 0 HA THR A 42 4.957 -0.762 -4.334 1.00 20.24 H new ATOM 0 HB THR A 42 6.459 -2.203 -6.553 1.00 64.15 H new ATOM 0 HG1 THR A 42 3.910 -0.981 -6.913 1.00 32.24 H new ATOM 0 HG21 THR A 42 4.378 -3.541 -6.822 1.00 44.21 H new ATOM 0 HG22 THR A 42 5.100 -3.755 -5.210 1.00 44.21 H new ATOM 0 HG23 THR A 42 3.673 -2.712 -5.414 1.00 44.21 H new ATOM 337 N ILE A 43 6.036 -2.566 -2.847 1.00 13.32 N ATOM 338 CA ILE A 43 6.638 -3.601 -1.986 1.00 14.21 C ATOM 339 C ILE A 43 5.946 -4.942 -2.240 1.00 1.22 C ATOM 340 O ILE A 43 4.837 -4.990 -2.773 1.00 34.51 O ATOM 341 CB ILE A 43 6.582 -3.248 -0.451 1.00 42.22 C ATOM 342 CG1 ILE A 43 5.110 -3.074 0.041 1.00 51.44 C ATOM 343 CG2 ILE A 43 7.432 -1.989 -0.148 1.00 41.10 C ATOM 344 CD1 ILE A 43 4.958 -2.874 1.539 1.00 51.31 C ATOM 0 H ILE A 43 5.082 -2.316 -2.587 1.00 13.32 H new ATOM 0 HA ILE A 43 7.694 -3.659 -2.250 1.00 14.21 H new ATOM 0 HB ILE A 43 7.010 -4.084 0.102 1.00 42.22 H new ATOM 0 HG12 ILE A 43 4.669 -2.219 -0.472 1.00 51.44 H new ATOM 0 HG13 ILE A 43 4.537 -3.953 -0.254 1.00 51.44 H new ATOM 0 HG21 ILE A 43 7.380 -1.762 0.917 1.00 41.10 H new ATOM 0 HG22 ILE A 43 8.469 -2.174 -0.429 1.00 41.10 H new ATOM 0 HG23 ILE A 43 7.046 -1.144 -0.718 1.00 41.10 H new ATOM 0 HD11 ILE A 43 3.902 -2.763 1.786 1.00 51.31 H new ATOM 0 HD12 ILE A 43 5.364 -3.738 2.065 1.00 51.31 H new ATOM 0 HD13 ILE A 43 5.498 -1.978 1.843 1.00 51.31 H new ATOM 356 N SER A 44 6.643 -6.015 -1.884 1.00 13.20 N ATOM 357 CA SER A 44 6.160 -7.391 -2.024 1.00 64.44 C ATOM 358 C SER A 44 6.293 -8.102 -0.677 1.00 34.55 C ATOM 359 O SER A 44 7.117 -7.708 0.155 1.00 22.13 O ATOM 360 CB SER A 44 6.992 -8.134 -3.098 1.00 23.20 C ATOM 361 OG SER A 44 7.009 -7.436 -4.335 1.00 73.23 O ATOM 0 H SER A 44 7.578 -5.956 -1.482 1.00 13.20 H new ATOM 0 HA SER A 44 5.115 -7.385 -2.334 1.00 64.44 H new ATOM 0 HB2 SER A 44 8.014 -8.263 -2.740 1.00 23.20 H new ATOM 0 HB3 SER A 44 6.580 -9.131 -3.250 1.00 23.20 H new ATOM 0 HG SER A 44 7.545 -7.936 -4.985 1.00 73.23 H new ATOM 367 N THR A 45 5.485 -9.143 -0.474 1.00 41.25 N ATOM 368 CA THR A 45 5.632 -10.073 0.649 1.00 22.23 C ATOM 369 C THR A 45 6.854 -10.988 0.424 1.00 51.02 C ATOM 370 O THR A 45 7.399 -11.040 -0.688 1.00 44.41 O ATOM 371 CB THR A 45 4.344 -10.935 0.795 1.00 20.40 C ATOM 372 OG1 THR A 45 4.011 -11.494 -0.481 1.00 10.55 O ATOM 373 CG2 THR A 45 3.148 -10.119 1.315 1.00 42.25 C ATOM 0 H THR A 45 4.703 -9.367 -1.089 1.00 41.25 H new ATOM 0 HA THR A 45 5.784 -9.500 1.564 1.00 22.23 H new ATOM 0 HB THR A 45 4.550 -11.718 1.525 1.00 20.40 H new ATOM 0 HG1 THR A 45 3.972 -12.471 -0.410 1.00 10.55 H new ATOM 0 HG21 THR A 45 2.275 -10.766 1.399 1.00 42.25 H new ATOM 0 HG22 THR A 45 3.388 -9.705 2.294 1.00 42.25 H new ATOM 0 HG23 THR A 45 2.932 -9.307 0.621 1.00 42.25 H new ATOM 381 N THR A 46 7.299 -11.692 1.481 1.00 4.53 N ATOM 382 CA THR A 46 8.379 -12.696 1.367 1.00 42.13 C ATOM 383 C THR A 46 7.963 -13.870 0.440 1.00 3.21 C ATOM 384 O THR A 46 8.819 -14.580 -0.106 1.00 44.34 O ATOM 385 CB THR A 46 8.811 -13.245 2.765 1.00 51.35 C ATOM 386 OG1 THR A 46 9.977 -14.065 2.627 1.00 54.45 O ATOM 387 CG2 THR A 46 7.701 -14.051 3.466 1.00 51.54 C ATOM 0 H THR A 46 6.929 -11.586 2.425 1.00 4.53 H new ATOM 0 HA THR A 46 9.235 -12.188 0.923 1.00 42.13 H new ATOM 0 HB THR A 46 9.024 -12.377 3.389 1.00 51.35 H new ATOM 0 HG1 THR A 46 10.244 -14.405 3.507 1.00 54.45 H new ATOM 0 HG21 THR A 46 8.063 -14.405 4.431 1.00 51.54 H new ATOM 0 HG22 THR A 46 6.829 -13.415 3.616 1.00 51.54 H new ATOM 0 HG23 THR A 46 7.425 -14.905 2.847 1.00 51.54 H new ATOM 395 N GLY A 47 6.641 -14.063 0.295 1.00 0.10 N ATOM 396 CA GLY A 47 6.085 -15.063 -0.609 1.00 53.42 C ATOM 397 C GLY A 47 4.571 -15.127 -0.524 1.00 50.14 C ATOM 398 O GLY A 47 3.941 -14.282 0.130 1.00 73.54 O ATOM 0 H GLY A 47 5.937 -13.528 0.803 1.00 0.10 H new ATOM 0 HA2 GLY A 47 6.381 -14.831 -1.632 1.00 53.42 H new ATOM 0 HA3 GLY A 47 6.503 -16.041 -0.370 1.00 53.42 H new ATOM 402 N GLU A 48 4.000 -16.140 -1.194 1.00 42.43 N ATOM 403 CA GLU A 48 2.556 -16.416 -1.196 1.00 52.44 C ATOM 404 C GLU A 48 2.053 -16.684 0.243 1.00 20.50 C ATOM 405 O GLU A 48 2.487 -17.632 0.913 1.00 2.20 O ATOM 406 CB GLU A 48 2.232 -17.609 -2.162 1.00 4.01 C ATOM 407 CG GLU A 48 2.736 -19.025 -1.743 1.00 31.31 C ATOM 408 CD GLU A 48 4.265 -19.142 -1.534 1.00 34.12 C ATOM 409 OE1 GLU A 48 5.008 -19.166 -2.530 1.00 51.33 O ATOM 410 OE2 GLU A 48 4.732 -19.179 -0.377 1.00 20.14 O ATOM 0 H GLU A 48 4.537 -16.799 -1.757 1.00 42.43 H new ATOM 0 HA GLU A 48 2.026 -15.539 -1.567 1.00 52.44 H new ATOM 0 HB2 GLU A 48 1.150 -17.659 -2.286 1.00 4.01 H new ATOM 0 HB3 GLU A 48 2.654 -17.376 -3.139 1.00 4.01 H new ATOM 0 HG2 GLU A 48 2.235 -19.313 -0.819 1.00 31.31 H new ATOM 0 HG3 GLU A 48 2.433 -19.742 -2.506 1.00 31.31 H new ATOM 417 N MET A 49 1.189 -15.787 0.737 1.00 41.42 N ATOM 418 CA MET A 49 0.589 -15.894 2.081 1.00 15.33 C ATOM 419 C MET A 49 -0.912 -15.593 2.000 1.00 15.31 C ATOM 420 O MET A 49 -1.359 -14.875 1.093 1.00 72.21 O ATOM 421 CB MET A 49 1.283 -14.936 3.101 1.00 1.32 C ATOM 422 CG MET A 49 2.770 -15.251 3.370 1.00 52.44 C ATOM 423 SD MET A 49 3.499 -14.277 4.711 1.00 44.44 S ATOM 424 CE MET A 49 3.306 -12.605 4.105 1.00 73.21 C ATOM 0 H MET A 49 0.884 -14.964 0.218 1.00 41.42 H new ATOM 0 HA MET A 49 0.737 -16.913 2.440 1.00 15.33 H new ATOM 0 HB2 MET A 49 1.203 -13.914 2.731 1.00 1.32 H new ATOM 0 HB3 MET A 49 0.740 -14.977 4.045 1.00 1.32 H new ATOM 0 HG2 MET A 49 2.869 -16.310 3.609 1.00 52.44 H new ATOM 0 HG3 MET A 49 3.339 -15.076 2.457 1.00 52.44 H new ATOM 0 HE1 MET A 49 4.226 -12.047 4.278 1.00 73.21 H new ATOM 0 HE2 MET A 49 3.090 -12.628 3.037 1.00 73.21 H new ATOM 0 HE3 MET A 49 2.483 -12.120 4.631 1.00 73.21 H new ATOM 434 N SER A 50 -1.677 -16.155 2.954 1.00 31.33 N ATOM 435 CA SER A 50 -3.127 -15.908 3.087 1.00 15.20 C ATOM 436 C SER A 50 -3.408 -14.395 3.280 1.00 21.21 C ATOM 437 O SER A 50 -2.619 -13.716 3.951 1.00 23.13 O ATOM 438 CB SER A 50 -3.677 -16.760 4.257 1.00 54.42 C ATOM 439 OG SER A 50 -2.849 -16.666 5.406 1.00 32.41 O ATOM 0 H SER A 50 -1.307 -16.795 3.657 1.00 31.33 H new ATOM 0 HA SER A 50 -3.642 -16.206 2.174 1.00 15.20 H new ATOM 0 HB2 SER A 50 -4.685 -16.429 4.506 1.00 54.42 H new ATOM 0 HB3 SER A 50 -3.751 -17.802 3.946 1.00 54.42 H new ATOM 0 HG SER A 50 -3.081 -15.859 5.911 1.00 32.41 H new ATOM 445 N PRO A 51 -4.541 -13.852 2.700 1.00 13.23 N ATOM 446 CA PRO A 51 -4.785 -12.386 2.528 1.00 4.12 C ATOM 447 C PRO A 51 -4.508 -11.541 3.778 1.00 2.45 C ATOM 448 O PRO A 51 -3.942 -10.457 3.679 1.00 44.34 O ATOM 449 CB PRO A 51 -6.292 -12.306 2.126 1.00 1.25 C ATOM 450 CG PRO A 51 -6.843 -13.663 2.430 1.00 33.32 C ATOM 451 CD PRO A 51 -5.705 -14.616 2.188 1.00 22.21 C ATOM 0 HA PRO A 51 -4.101 -11.970 1.788 1.00 4.12 H new ATOM 0 HB2 PRO A 51 -6.811 -11.533 2.692 1.00 1.25 H new ATOM 0 HB3 PRO A 51 -6.407 -12.060 1.070 1.00 1.25 H new ATOM 0 HG2 PRO A 51 -7.194 -13.723 3.460 1.00 33.32 H new ATOM 0 HG3 PRO A 51 -7.694 -13.895 1.789 1.00 33.32 H new ATOM 0 HD2 PRO A 51 -5.841 -15.556 2.722 1.00 22.21 H new ATOM 0 HD3 PRO A 51 -5.598 -14.862 1.132 1.00 22.21 H new ATOM 459 N LEU A 52 -4.887 -12.060 4.955 1.00 73.22 N ATOM 460 CA LEU A 52 -4.756 -11.329 6.223 1.00 43.10 C ATOM 461 C LEU A 52 -3.270 -11.161 6.593 1.00 40.12 C ATOM 462 O LEU A 52 -2.830 -10.052 6.883 1.00 53.44 O ATOM 463 CB LEU A 52 -5.536 -12.035 7.372 1.00 63.03 C ATOM 464 CG LEU A 52 -7.098 -12.071 7.260 1.00 2.55 C ATOM 465 CD1 LEU A 52 -7.681 -10.664 7.032 1.00 32.54 C ATOM 466 CD2 LEU A 52 -7.581 -13.059 6.181 1.00 72.31 C ATOM 0 H LEU A 52 -5.290 -12.992 5.054 1.00 73.22 H new ATOM 0 HA LEU A 52 -5.196 -10.341 6.088 1.00 43.10 H new ATOM 0 HB2 LEU A 52 -5.179 -13.062 7.441 1.00 63.03 H new ATOM 0 HB3 LEU A 52 -5.276 -11.543 8.309 1.00 63.03 H new ATOM 0 HG LEU A 52 -7.474 -12.435 8.216 1.00 2.55 H new ATOM 0 HD11 LEU A 52 -8.767 -10.727 6.959 1.00 32.54 H new ATOM 0 HD12 LEU A 52 -7.410 -10.018 7.867 1.00 32.54 H new ATOM 0 HD13 LEU A 52 -7.279 -10.249 6.108 1.00 32.54 H new ATOM 0 HD21 LEU A 52 -8.670 -13.049 6.140 1.00 72.31 H new ATOM 0 HD22 LEU A 52 -7.179 -12.764 5.212 1.00 72.31 H new ATOM 0 HD23 LEU A 52 -7.236 -14.063 6.427 1.00 72.31 H new ATOM 478 N ASP A 53 -2.511 -12.265 6.520 1.00 33.20 N ATOM 479 CA ASP A 53 -1.052 -12.275 6.802 1.00 3.11 C ATOM 480 C ASP A 53 -0.276 -11.422 5.783 1.00 53.21 C ATOM 481 O ASP A 53 0.730 -10.796 6.129 1.00 15.45 O ATOM 482 CB ASP A 53 -0.521 -13.728 6.783 1.00 43.22 C ATOM 483 CG ASP A 53 -1.150 -14.593 7.882 1.00 51.14 C ATOM 484 OD1 ASP A 53 -2.309 -15.029 7.723 1.00 53.14 O ATOM 485 OD2 ASP A 53 -0.504 -14.821 8.927 1.00 43.40 O ATOM 0 H ASP A 53 -2.883 -13.180 6.265 1.00 33.20 H new ATOM 0 HA ASP A 53 -0.898 -11.842 7.791 1.00 3.11 H new ATOM 0 HB2 ASP A 53 -0.727 -14.175 5.810 1.00 43.22 H new ATOM 0 HB3 ASP A 53 0.562 -13.718 6.907 1.00 43.22 H new ATOM 490 N ALA A 54 -0.764 -11.430 4.529 1.00 61.44 N ATOM 491 CA ALA A 54 -0.206 -10.627 3.429 1.00 22.15 C ATOM 492 C ALA A 54 -0.387 -9.126 3.720 1.00 71.34 C ATOM 493 O ALA A 54 0.575 -8.355 3.647 1.00 21.31 O ATOM 494 CB ALA A 54 -0.864 -11.025 2.089 1.00 41.43 C ATOM 0 H ALA A 54 -1.563 -11.999 4.250 1.00 61.44 H new ATOM 0 HA ALA A 54 0.863 -10.826 3.349 1.00 22.15 H new ATOM 0 HB1 ALA A 54 -0.442 -10.423 1.284 1.00 41.43 H new ATOM 0 HB2 ALA A 54 -0.676 -12.080 1.891 1.00 41.43 H new ATOM 0 HB3 ALA A 54 -1.939 -10.853 2.146 1.00 41.43 H new ATOM 500 N ARG A 55 -1.623 -8.734 4.106 1.00 23.03 N ATOM 501 CA ARG A 55 -1.962 -7.329 4.422 1.00 41.23 C ATOM 502 C ARG A 55 -1.102 -6.810 5.581 1.00 24.51 C ATOM 503 O ARG A 55 -0.506 -5.761 5.453 1.00 60.23 O ATOM 504 CB ARG A 55 -3.459 -7.154 4.777 1.00 31.13 C ATOM 505 CG ARG A 55 -4.439 -7.410 3.617 1.00 33.23 C ATOM 506 CD ARG A 55 -5.906 -7.360 4.083 1.00 54.50 C ATOM 507 NE ARG A 55 -6.829 -7.918 3.087 1.00 74.33 N ATOM 508 CZ ARG A 55 -8.056 -8.397 3.361 1.00 14.34 C ATOM 509 NH1 ARG A 55 -8.543 -8.385 4.595 1.00 4.30 N ATOM 510 NH2 ARG A 55 -8.795 -8.905 2.393 1.00 2.31 N ATOM 0 H ARG A 55 -2.407 -9.378 4.206 1.00 23.03 H new ATOM 0 HA ARG A 55 -1.756 -6.748 3.523 1.00 41.23 H new ATOM 0 HB2 ARG A 55 -3.704 -7.831 5.595 1.00 31.13 H new ATOM 0 HB3 ARG A 55 -3.613 -6.140 5.145 1.00 31.13 H new ATOM 0 HG2 ARG A 55 -4.280 -6.666 2.837 1.00 33.23 H new ATOM 0 HG3 ARG A 55 -4.232 -8.384 3.175 1.00 33.23 H new ATOM 0 HD2 ARG A 55 -6.007 -7.912 5.017 1.00 54.50 H new ATOM 0 HD3 ARG A 55 -6.183 -6.327 4.292 1.00 54.50 H new ATOM 0 HE ARG A 55 -6.517 -7.944 2.116 1.00 74.33 H new ATOM 0 HH11 ARG A 55 -7.984 -8.007 5.360 1.00 4.30 H new ATOM 0 HH12 ARG A 55 -9.476 -8.754 4.779 1.00 4.30 H new ATOM 0 HH21 ARG A 55 -8.436 -8.934 1.439 1.00 2.31 H new ATOM 0 HH22 ARG A 55 -9.725 -9.269 2.599 1.00 2.31 H new ATOM 524 N GLU A 56 -1.024 -7.594 6.679 1.00 43.12 N ATOM 525 CA GLU A 56 -0.271 -7.220 7.907 1.00 51.33 C ATOM 526 C GLU A 56 1.220 -7.022 7.608 1.00 22.04 C ATOM 527 O GLU A 56 1.860 -6.112 8.152 1.00 10.43 O ATOM 528 CB GLU A 56 -0.446 -8.313 9.002 1.00 20.22 C ATOM 529 CG GLU A 56 -1.893 -8.509 9.486 1.00 32.33 C ATOM 530 CD GLU A 56 -2.517 -7.226 10.061 1.00 10.13 C ATOM 531 OE1 GLU A 56 -2.212 -6.876 11.219 1.00 43.24 O ATOM 532 OE2 GLU A 56 -3.305 -6.557 9.356 1.00 41.34 O ATOM 0 H GLU A 56 -1.479 -8.504 6.744 1.00 43.12 H new ATOM 0 HA GLU A 56 -0.677 -6.276 8.270 1.00 51.33 H new ATOM 0 HB2 GLU A 56 -0.075 -9.261 8.613 1.00 20.22 H new ATOM 0 HB3 GLU A 56 0.178 -8.054 9.858 1.00 20.22 H new ATOM 0 HG2 GLU A 56 -2.503 -8.861 8.654 1.00 32.33 H new ATOM 0 HG3 GLU A 56 -1.912 -9.288 10.248 1.00 32.33 H new ATOM 539 N ASP A 57 1.744 -7.886 6.727 1.00 31.11 N ATOM 540 CA ASP A 57 3.134 -7.814 6.246 1.00 20.23 C ATOM 541 C ASP A 57 3.376 -6.481 5.524 1.00 44.12 C ATOM 542 O ASP A 57 4.293 -5.724 5.859 1.00 13.15 O ATOM 543 CB ASP A 57 3.410 -8.996 5.284 1.00 74.41 C ATOM 544 CG ASP A 57 4.870 -9.063 4.810 1.00 12.22 C ATOM 545 OD1 ASP A 57 5.727 -9.509 5.599 1.00 0.42 O ATOM 546 OD2 ASP A 57 5.171 -8.700 3.650 1.00 12.33 O ATOM 0 H ASP A 57 1.214 -8.659 6.325 1.00 31.11 H new ATOM 0 HA ASP A 57 3.811 -7.877 7.098 1.00 20.23 H new ATOM 0 HB2 ASP A 57 3.154 -9.930 5.784 1.00 74.41 H new ATOM 0 HB3 ASP A 57 2.757 -8.910 4.416 1.00 74.41 H new ATOM 551 N LEU A 58 2.490 -6.205 4.558 1.00 15.32 N ATOM 552 CA LEU A 58 2.547 -5.003 3.717 1.00 11.11 C ATOM 553 C LEU A 58 2.335 -3.709 4.545 1.00 64.12 C ATOM 554 O LEU A 58 2.977 -2.700 4.272 1.00 1.24 O ATOM 555 CB LEU A 58 1.516 -5.141 2.571 1.00 55.43 C ATOM 556 CG LEU A 58 1.784 -6.324 1.578 1.00 70.45 C ATOM 557 CD1 LEU A 58 0.596 -6.549 0.625 1.00 44.21 C ATOM 558 CD2 LEU A 58 3.097 -6.127 0.785 1.00 54.52 C ATOM 0 H LEU A 58 1.705 -6.817 4.336 1.00 15.32 H new ATOM 0 HA LEU A 58 3.543 -4.916 3.283 1.00 11.11 H new ATOM 0 HB2 LEU A 58 0.525 -5.270 3.007 1.00 55.43 H new ATOM 0 HB3 LEU A 58 1.497 -4.209 2.006 1.00 55.43 H new ATOM 0 HG LEU A 58 1.898 -7.222 2.186 1.00 70.45 H new ATOM 0 HD11 LEU A 58 0.821 -7.377 -0.047 1.00 44.21 H new ATOM 0 HD12 LEU A 58 -0.296 -6.784 1.205 1.00 44.21 H new ATOM 0 HD13 LEU A 58 0.421 -5.645 0.041 1.00 44.21 H new ATOM 0 HD21 LEU A 58 3.244 -6.969 0.109 1.00 54.52 H new ATOM 0 HD22 LEU A 58 3.038 -5.204 0.208 1.00 54.52 H new ATOM 0 HD23 LEU A 58 3.936 -6.068 1.479 1.00 54.52 H new ATOM 570 N ILE A 59 1.455 -3.762 5.571 1.00 54.44 N ATOM 571 CA ILE A 59 1.229 -2.635 6.514 1.00 20.02 C ATOM 572 C ILE A 59 2.516 -2.341 7.300 1.00 2.00 C ATOM 573 O ILE A 59 2.978 -1.207 7.319 1.00 35.30 O ATOM 574 CB ILE A 59 0.055 -2.936 7.536 1.00 72.23 C ATOM 575 CG1 ILE A 59 -1.308 -3.083 6.798 1.00 65.15 C ATOM 576 CG2 ILE A 59 -0.049 -1.849 8.643 1.00 32.05 C ATOM 577 CD1 ILE A 59 -2.461 -3.572 7.666 1.00 74.24 C ATOM 0 H ILE A 59 0.882 -4.582 5.771 1.00 54.44 H new ATOM 0 HA ILE A 59 0.944 -1.769 5.917 1.00 20.02 H new ATOM 0 HB ILE A 59 0.295 -3.882 8.020 1.00 72.23 H new ATOM 0 HG12 ILE A 59 -1.579 -2.117 6.371 1.00 65.15 H new ATOM 0 HG13 ILE A 59 -1.181 -3.775 5.966 1.00 65.15 H new ATOM 0 HG21 ILE A 59 -0.867 -2.096 9.320 1.00 32.05 H new ATOM 0 HG22 ILE A 59 0.886 -1.809 9.202 1.00 32.05 H new ATOM 0 HG23 ILE A 59 -0.239 -0.879 8.184 1.00 32.05 H new ATOM 0 HD11 ILE A 59 -3.366 -3.642 7.063 1.00 74.24 H new ATOM 0 HD12 ILE A 59 -2.219 -4.554 8.073 1.00 74.24 H new ATOM 0 HD13 ILE A 59 -2.624 -2.870 8.484 1.00 74.24 H new ATOM 589 N LYS A 60 3.081 -3.398 7.916 1.00 73.43 N ATOM 590 CA LYS A 60 4.282 -3.303 8.772 1.00 71.41 C ATOM 591 C LYS A 60 5.471 -2.698 8.001 1.00 4.01 C ATOM 592 O LYS A 60 6.134 -1.771 8.475 1.00 2.23 O ATOM 593 CB LYS A 60 4.666 -4.719 9.300 1.00 65.14 C ATOM 594 CG LYS A 60 5.920 -4.750 10.206 1.00 25.12 C ATOM 595 CD LYS A 60 6.355 -6.179 10.618 1.00 41.42 C ATOM 596 CE LYS A 60 7.604 -6.171 11.528 1.00 1.00 C ATOM 597 NZ LYS A 60 8.037 -7.540 11.904 1.00 12.41 N ATOM 0 H LYS A 60 2.716 -4.347 7.834 1.00 73.43 H new ATOM 0 HA LYS A 60 4.050 -2.647 9.611 1.00 71.41 H new ATOM 0 HB2 LYS A 60 3.822 -5.126 9.856 1.00 65.14 H new ATOM 0 HB3 LYS A 60 4.833 -5.377 8.447 1.00 65.14 H new ATOM 0 HG2 LYS A 60 6.745 -4.264 9.686 1.00 25.12 H new ATOM 0 HG3 LYS A 60 5.722 -4.166 11.105 1.00 25.12 H new ATOM 0 HD2 LYS A 60 5.533 -6.671 11.137 1.00 41.42 H new ATOM 0 HD3 LYS A 60 6.564 -6.765 9.723 1.00 41.42 H new ATOM 0 HE2 LYS A 60 8.421 -5.662 11.016 1.00 1.00 H new ATOM 0 HE3 LYS A 60 7.389 -5.600 12.431 1.00 1.00 H new ATOM 0 HZ1 LYS A 60 8.877 -7.483 12.514 1.00 12.41 H new ATOM 0 HZ2 LYS A 60 7.269 -8.019 12.417 1.00 12.41 H new ATOM 0 HZ3 LYS A 60 8.269 -8.079 11.045 1.00 12.41 H new ATOM 611 N LYS A 61 5.704 -3.241 6.802 1.00 13.21 N ATOM 612 CA LYS A 61 6.856 -2.889 5.962 1.00 33.10 C ATOM 613 C LYS A 61 6.680 -1.545 5.259 1.00 75.33 C ATOM 614 O LYS A 61 7.660 -0.842 5.068 1.00 41.25 O ATOM 615 CB LYS A 61 7.114 -4.029 4.959 1.00 45.24 C ATOM 616 CG LYS A 61 7.648 -5.309 5.638 1.00 23.21 C ATOM 617 CD LYS A 61 7.470 -6.571 4.786 1.00 4.11 C ATOM 618 CE LYS A 61 8.101 -6.486 3.397 1.00 60.31 C ATOM 619 NZ LYS A 61 7.884 -7.747 2.663 1.00 11.04 N ATOM 0 H LYS A 61 5.094 -3.943 6.383 1.00 13.21 H new ATOM 0 HA LYS A 61 7.728 -2.770 6.605 1.00 33.10 H new ATOM 0 HB2 LYS A 61 6.188 -4.261 4.432 1.00 45.24 H new ATOM 0 HB3 LYS A 61 7.831 -3.693 4.210 1.00 45.24 H new ATOM 0 HG2 LYS A 61 8.707 -5.178 5.862 1.00 23.21 H new ATOM 0 HG3 LYS A 61 7.135 -5.447 6.590 1.00 23.21 H new ATOM 0 HD2 LYS A 61 7.903 -7.418 5.318 1.00 4.11 H new ATOM 0 HD3 LYS A 61 6.405 -6.774 4.677 1.00 4.11 H new ATOM 0 HE2 LYS A 61 7.667 -5.654 2.842 1.00 60.31 H new ATOM 0 HE3 LYS A 61 9.169 -6.287 3.486 1.00 60.31 H new ATOM 0 HZ1 LYS A 61 7.883 -7.558 1.640 1.00 11.04 H new ATOM 0 HZ2 LYS A 61 8.647 -8.417 2.890 1.00 11.04 H new ATOM 0 HZ3 LYS A 61 6.969 -8.157 2.940 1.00 11.04 H new ATOM 633 N ALA A 62 5.441 -1.192 4.870 1.00 30.11 N ATOM 634 CA ALA A 62 5.147 0.144 4.290 1.00 44.52 C ATOM 635 C ALA A 62 5.305 1.231 5.357 1.00 34.30 C ATOM 636 O ALA A 62 5.830 2.308 5.090 1.00 2.32 O ATOM 637 CB ALA A 62 3.739 0.195 3.694 1.00 12.41 C ATOM 0 H ALA A 62 4.628 -1.804 4.943 1.00 30.11 H new ATOM 0 HA ALA A 62 5.861 0.324 3.486 1.00 44.52 H new ATOM 0 HB1 ALA A 62 3.556 1.186 3.278 1.00 12.41 H new ATOM 0 HB2 ALA A 62 3.651 -0.552 2.905 1.00 12.41 H new ATOM 0 HB3 ALA A 62 3.006 -0.013 4.474 1.00 12.41 H new ATOM 643 N ASP A 63 4.852 0.912 6.576 1.00 31.10 N ATOM 644 CA ASP A 63 4.988 1.790 7.750 1.00 71.01 C ATOM 645 C ASP A 63 6.480 2.024 8.057 1.00 4.42 C ATOM 646 O ASP A 63 6.917 3.156 8.288 1.00 41.11 O ATOM 647 CB ASP A 63 4.279 1.133 8.959 1.00 72.21 C ATOM 648 CG ASP A 63 4.175 2.045 10.189 1.00 1.34 C ATOM 649 OD1 ASP A 63 3.347 2.985 10.178 1.00 75.33 O ATOM 650 OD2 ASP A 63 4.882 1.805 11.189 1.00 21.25 O ATOM 0 H ASP A 63 4.377 0.032 6.779 1.00 31.10 H new ATOM 0 HA ASP A 63 4.524 2.755 7.547 1.00 71.01 H new ATOM 0 HB2 ASP A 63 3.276 0.829 8.659 1.00 72.21 H new ATOM 0 HB3 ASP A 63 4.818 0.227 9.235 1.00 72.21 H new ATOM 655 N GLU A 64 7.245 0.924 7.997 1.00 53.15 N ATOM 656 CA GLU A 64 8.713 0.929 8.154 1.00 15.53 C ATOM 657 C GLU A 64 9.396 1.739 7.025 1.00 71.24 C ATOM 658 O GLU A 64 10.385 2.444 7.265 1.00 33.44 O ATOM 659 CB GLU A 64 9.228 -0.532 8.162 1.00 34.40 C ATOM 660 CG GLU A 64 10.750 -0.708 8.341 1.00 4.20 C ATOM 661 CD GLU A 64 11.158 -2.187 8.470 1.00 25.42 C ATOM 662 OE1 GLU A 64 11.188 -2.895 7.442 1.00 70.43 O ATOM 663 OE2 GLU A 64 11.437 -2.654 9.598 1.00 51.55 O ATOM 0 H GLU A 64 6.860 -0.007 7.836 1.00 53.15 H new ATOM 0 HA GLU A 64 8.964 1.411 9.099 1.00 15.53 H new ATOM 0 HB2 GLU A 64 8.723 -1.071 8.964 1.00 34.40 H new ATOM 0 HB3 GLU A 64 8.935 -1.006 7.225 1.00 34.40 H new ATOM 0 HG2 GLU A 64 11.267 -0.264 7.490 1.00 4.20 H new ATOM 0 HG3 GLU A 64 11.074 -0.166 9.229 1.00 4.20 H new ATOM 670 N LYS A 65 8.844 1.634 5.800 1.00 52.10 N ATOM 671 CA LYS A 65 9.302 2.415 4.624 1.00 41.14 C ATOM 672 C LYS A 65 8.789 3.867 4.679 1.00 32.04 C ATOM 673 O LYS A 65 9.136 4.676 3.803 1.00 35.11 O ATOM 674 CB LYS A 65 8.828 1.748 3.292 1.00 14.25 C ATOM 675 CG LYS A 65 9.515 0.411 2.946 1.00 52.01 C ATOM 676 CD LYS A 65 11.040 0.558 2.769 1.00 13.05 C ATOM 677 CE LYS A 65 11.731 -0.775 2.426 1.00 42.03 C ATOM 678 NZ LYS A 65 13.209 -0.641 2.394 1.00 44.33 N ATOM 0 H LYS A 65 8.067 1.006 5.593 1.00 52.10 H new ATOM 0 HA LYS A 65 10.392 2.427 4.652 1.00 41.14 H new ATOM 0 HB2 LYS A 65 7.752 1.581 3.351 1.00 14.25 H new ATOM 0 HB3 LYS A 65 8.998 2.448 2.474 1.00 14.25 H new ATOM 0 HG2 LYS A 65 9.312 -0.313 3.736 1.00 52.01 H new ATOM 0 HG3 LYS A 65 9.083 0.011 2.029 1.00 52.01 H new ATOM 0 HD2 LYS A 65 11.242 1.281 1.978 1.00 13.05 H new ATOM 0 HD3 LYS A 65 11.471 0.960 3.686 1.00 13.05 H new ATOM 0 HE2 LYS A 65 11.451 -1.529 3.162 1.00 42.03 H new ATOM 0 HE3 LYS A 65 11.378 -1.128 1.457 1.00 42.03 H new ATOM 0 HZ1 LYS A 65 13.636 -1.560 2.160 1.00 44.33 H new ATOM 0 HZ2 LYS A 65 13.479 0.060 1.674 1.00 44.33 H new ATOM 0 HZ3 LYS A 65 13.550 -0.329 3.326 1.00 44.33 H new ATOM 692 N GLY A 66 7.962 4.182 5.699 1.00 71.32 N ATOM 693 CA GLY A 66 7.387 5.511 5.854 1.00 31.20 C ATOM 694 C GLY A 66 6.409 5.846 4.741 1.00 3.30 C ATOM 695 O GLY A 66 6.603 6.814 4.006 1.00 32.12 O ATOM 0 H GLY A 66 7.684 3.521 6.425 1.00 71.32 H new ATOM 0 HA2 GLY A 66 6.877 5.574 6.815 1.00 31.20 H new ATOM 0 HA3 GLY A 66 8.187 6.252 5.868 1.00 31.20 H new ATOM 699 N ALA A 67 5.376 5.014 4.610 1.00 41.25 N ATOM 700 CA ALA A 67 4.320 5.170 3.601 1.00 51.03 C ATOM 701 C ALA A 67 2.969 5.233 4.308 1.00 33.33 C ATOM 702 O ALA A 67 2.668 4.378 5.158 1.00 33.33 O ATOM 703 CB ALA A 67 4.356 4.009 2.604 1.00 62.13 C ATOM 0 H ALA A 67 5.244 4.199 5.209 1.00 41.25 H new ATOM 0 HA ALA A 67 4.480 6.092 3.042 1.00 51.03 H new ATOM 0 HB1 ALA A 67 3.567 4.141 1.864 1.00 62.13 H new ATOM 0 HB2 ALA A 67 5.324 3.989 2.103 1.00 62.13 H new ATOM 0 HB3 ALA A 67 4.203 3.069 3.134 1.00 62.13 H new ATOM 709 N ASP A 68 2.166 6.250 3.964 1.00 71.41 N ATOM 710 CA ASP A 68 0.859 6.475 4.598 1.00 31.41 C ATOM 711 C ASP A 68 -0.144 5.435 4.120 1.00 22.22 C ATOM 712 O ASP A 68 -0.904 4.889 4.921 1.00 64.21 O ATOM 713 CB ASP A 68 0.321 7.897 4.306 1.00 4.23 C ATOM 714 CG ASP A 68 1.156 9.004 4.960 1.00 12.04 C ATOM 715 OD1 ASP A 68 1.354 8.963 6.192 1.00 20.41 O ATOM 716 OD2 ASP A 68 1.604 9.927 4.260 1.00 53.22 O ATOM 0 H ASP A 68 2.401 6.934 3.245 1.00 71.41 H new ATOM 0 HA ASP A 68 0.994 6.380 5.675 1.00 31.41 H new ATOM 0 HB2 ASP A 68 0.299 8.056 3.228 1.00 4.23 H new ATOM 0 HB3 ASP A 68 -0.707 7.969 4.660 1.00 4.23 H new ATOM 721 N VAL A 69 -0.146 5.162 2.802 1.00 4.24 N ATOM 722 CA VAL A 69 -1.123 4.232 2.194 1.00 53.22 C ATOM 723 C VAL A 69 -0.418 3.014 1.567 1.00 73.51 C ATOM 724 O VAL A 69 0.630 3.144 0.928 1.00 34.45 O ATOM 725 CB VAL A 69 -2.021 4.950 1.123 1.00 61.40 C ATOM 726 CG1 VAL A 69 -3.066 3.979 0.536 1.00 33.43 C ATOM 727 CG2 VAL A 69 -2.714 6.194 1.722 1.00 14.03 C ATOM 0 H VAL A 69 0.513 5.569 2.138 1.00 4.24 H new ATOM 0 HA VAL A 69 -1.771 3.882 2.998 1.00 53.22 H new ATOM 0 HB VAL A 69 -1.370 5.280 0.314 1.00 61.40 H new ATOM 0 HG11 VAL A 69 -3.674 4.502 -0.202 1.00 33.43 H new ATOM 0 HG12 VAL A 69 -2.557 3.141 0.059 1.00 33.43 H new ATOM 0 HG13 VAL A 69 -3.707 3.607 1.336 1.00 33.43 H new ATOM 0 HG21 VAL A 69 -3.329 6.671 0.959 1.00 14.03 H new ATOM 0 HG22 VAL A 69 -3.344 5.892 2.559 1.00 14.03 H new ATOM 0 HG23 VAL A 69 -1.959 6.898 2.072 1.00 14.03 H new ATOM 737 N VAL A 70 -1.019 1.835 1.794 1.00 43.15 N ATOM 738 CA VAL A 70 -0.594 0.542 1.237 1.00 4.14 C ATOM 739 C VAL A 70 -1.702 0.064 0.273 1.00 44.20 C ATOM 740 O VAL A 70 -2.785 -0.321 0.715 1.00 2.13 O ATOM 741 CB VAL A 70 -0.394 -0.530 2.381 1.00 1.21 C ATOM 742 CG1 VAL A 70 0.446 -1.725 1.890 1.00 71.01 C ATOM 743 CG2 VAL A 70 0.201 0.093 3.658 1.00 3.21 C ATOM 0 H VAL A 70 -1.842 1.754 2.391 1.00 43.15 H new ATOM 0 HA VAL A 70 0.358 0.659 0.719 1.00 4.14 H new ATOM 0 HB VAL A 70 -1.382 -0.907 2.643 1.00 1.21 H new ATOM 0 HG11 VAL A 70 0.565 -2.444 2.701 1.00 71.01 H new ATOM 0 HG12 VAL A 70 -0.059 -2.204 1.051 1.00 71.01 H new ATOM 0 HG13 VAL A 70 1.427 -1.373 1.570 1.00 71.01 H new ATOM 0 HG21 VAL A 70 0.321 -0.679 4.418 1.00 3.21 H new ATOM 0 HG22 VAL A 70 1.172 0.532 3.430 1.00 3.21 H new ATOM 0 HG23 VAL A 70 -0.469 0.868 4.031 1.00 3.21 H new ATOM 753 N VAL A 71 -1.427 0.095 -1.033 1.00 45.31 N ATOM 754 CA VAL A 71 -2.449 -0.120 -2.080 1.00 5.45 C ATOM 755 C VAL A 71 -2.300 -1.506 -2.712 1.00 5.00 C ATOM 756 O VAL A 71 -1.378 -1.734 -3.502 1.00 71.44 O ATOM 757 CB VAL A 71 -2.358 0.987 -3.192 1.00 3.52 C ATOM 758 CG1 VAL A 71 -3.427 0.793 -4.286 1.00 33.42 C ATOM 759 CG2 VAL A 71 -2.460 2.385 -2.560 1.00 44.13 C ATOM 0 H VAL A 71 -0.492 0.269 -1.402 1.00 45.31 H new ATOM 0 HA VAL A 71 -3.427 -0.055 -1.603 1.00 5.45 H new ATOM 0 HB VAL A 71 -1.387 0.893 -3.678 1.00 3.52 H new ATOM 0 HG11 VAL A 71 -3.329 1.579 -5.034 1.00 33.42 H new ATOM 0 HG12 VAL A 71 -3.290 -0.179 -4.760 1.00 33.42 H new ATOM 0 HG13 VAL A 71 -4.419 0.841 -3.838 1.00 33.42 H new ATOM 0 HG21 VAL A 71 -2.396 3.143 -3.341 1.00 44.13 H new ATOM 0 HG22 VAL A 71 -3.413 2.480 -2.039 1.00 44.13 H new ATOM 0 HG23 VAL A 71 -1.644 2.524 -1.851 1.00 44.13 H new ATOM 769 N LEU A 72 -3.222 -2.422 -2.354 1.00 33.41 N ATOM 770 CA LEU A 72 -3.249 -3.798 -2.878 1.00 74.02 C ATOM 771 C LEU A 72 -3.402 -3.804 -4.415 1.00 25.13 C ATOM 772 O LEU A 72 -4.516 -3.668 -4.954 1.00 34.44 O ATOM 773 CB LEU A 72 -4.391 -4.615 -2.210 1.00 24.04 C ATOM 774 CG LEU A 72 -4.265 -4.802 -0.664 1.00 74.30 C ATOM 775 CD1 LEU A 72 -5.490 -5.535 -0.092 1.00 1.35 C ATOM 776 CD2 LEU A 72 -2.956 -5.539 -0.281 1.00 64.44 C ATOM 0 H LEU A 72 -3.971 -2.225 -1.690 1.00 33.41 H new ATOM 0 HA LEU A 72 -2.298 -4.271 -2.633 1.00 74.02 H new ATOM 0 HB2 LEU A 72 -5.340 -4.123 -2.423 1.00 24.04 H new ATOM 0 HB3 LEU A 72 -4.431 -5.600 -2.676 1.00 24.04 H new ATOM 0 HG LEU A 72 -4.226 -3.807 -0.221 1.00 74.30 H new ATOM 0 HD11 LEU A 72 -5.374 -5.651 0.986 1.00 1.35 H new ATOM 0 HD12 LEU A 72 -6.390 -4.957 -0.300 1.00 1.35 H new ATOM 0 HD13 LEU A 72 -5.575 -6.518 -0.555 1.00 1.35 H new ATOM 0 HD21 LEU A 72 -2.905 -5.650 0.802 1.00 64.44 H new ATOM 0 HD22 LEU A 72 -2.943 -6.524 -0.748 1.00 64.44 H new ATOM 0 HD23 LEU A 72 -2.099 -4.962 -0.628 1.00 64.44 H new ATOM 788 N THR A 73 -2.247 -3.896 -5.106 1.00 2.24 N ATOM 789 CA THR A 73 -2.187 -4.005 -6.571 1.00 74.34 C ATOM 790 C THR A 73 -2.332 -5.484 -6.996 1.00 73.13 C ATOM 791 O THR A 73 -2.723 -5.771 -8.135 1.00 73.20 O ATOM 792 CB THR A 73 -0.871 -3.372 -7.139 1.00 21.11 C ATOM 793 OG1 THR A 73 -0.895 -3.369 -8.579 1.00 55.42 O ATOM 794 CG2 THR A 73 0.397 -4.096 -6.655 1.00 22.01 C ATOM 0 H THR A 73 -1.330 -3.896 -4.659 1.00 2.24 H new ATOM 0 HA THR A 73 -3.018 -3.441 -6.994 1.00 74.34 H new ATOM 0 HB THR A 73 -0.833 -2.350 -6.761 1.00 21.11 H new ATOM 0 HG1 THR A 73 -0.067 -2.969 -8.919 1.00 55.42 H new ATOM 0 HG21 THR A 73 1.277 -3.613 -7.081 1.00 22.01 H new ATOM 0 HG22 THR A 73 0.449 -4.051 -5.567 1.00 22.01 H new ATOM 0 HG23 THR A 73 0.365 -5.138 -6.974 1.00 22.01 H new ATOM 939 N GLY A 83 1.355 -10.954 -3.321 1.00 41.22 N ATOM 940 CA GLY A 83 1.219 -10.135 -2.123 1.00 44.14 C ATOM 941 C GLY A 83 1.990 -8.837 -2.293 1.00 71.40 C ATOM 942 O GLY A 83 2.840 -8.493 -1.478 1.00 74.22 O ATOM 0 HA2 GLY A 83 0.167 -9.921 -1.936 1.00 44.14 H new ATOM 0 HA3 GLY A 83 1.593 -10.679 -1.256 1.00 44.14 H new ATOM 946 N THR A 84 1.712 -8.137 -3.401 1.00 24.32 N ATOM 947 CA THR A 84 2.337 -6.845 -3.728 1.00 3.53 C ATOM 948 C THR A 84 1.358 -5.697 -3.470 1.00 72.12 C ATOM 949 O THR A 84 0.138 -5.847 -3.659 1.00 74.41 O ATOM 950 CB THR A 84 2.808 -6.795 -5.218 1.00 1.40 C ATOM 951 OG1 THR A 84 1.709 -7.072 -6.104 1.00 0.43 O ATOM 952 CG2 THR A 84 3.939 -7.792 -5.495 1.00 42.42 C ATOM 0 H THR A 84 1.042 -8.453 -4.102 1.00 24.32 H new ATOM 0 HA THR A 84 3.210 -6.735 -3.085 1.00 3.53 H new ATOM 0 HB THR A 84 3.185 -5.788 -5.398 1.00 1.40 H new ATOM 0 HG1 THR A 84 2.020 -7.035 -7.033 1.00 0.43 H new ATOM 0 HG21 THR A 84 4.236 -7.724 -6.542 1.00 42.42 H new ATOM 0 HG22 THR A 84 4.793 -7.559 -4.860 1.00 42.42 H new ATOM 0 HG23 THR A 84 3.593 -8.803 -5.281 1.00 42.42 H new ATOM 960 N ALA A 85 1.910 -4.549 -3.055 1.00 32.24 N ATOM 961 CA ALA A 85 1.136 -3.344 -2.764 1.00 52.32 C ATOM 962 C ALA A 85 1.967 -2.093 -3.080 1.00 51.22 C ATOM 963 O ALA A 85 3.119 -1.978 -2.636 1.00 52.32 O ATOM 964 CB ALA A 85 0.682 -3.340 -1.300 1.00 3.10 C ATOM 0 H ALA A 85 2.913 -4.434 -2.912 1.00 32.24 H new ATOM 0 HA ALA A 85 0.247 -3.336 -3.395 1.00 52.32 H new ATOM 0 HB1 ALA A 85 0.107 -2.436 -1.100 1.00 3.10 H new ATOM 0 HB2 ALA A 85 0.061 -4.215 -1.109 1.00 3.10 H new ATOM 0 HB3 ALA A 85 1.555 -3.366 -0.648 1.00 3.10 H new ATOM 970 N ASP A 86 1.378 -1.174 -3.864 1.00 72.32 N ATOM 971 CA ASP A 86 1.986 0.129 -4.174 1.00 4.22 C ATOM 972 C ASP A 86 1.890 1.031 -2.930 1.00 12.51 C ATOM 973 O ASP A 86 0.805 1.250 -2.401 1.00 3.24 O ATOM 974 CB ASP A 86 1.263 0.803 -5.383 1.00 12.22 C ATOM 975 CG ASP A 86 1.443 0.115 -6.750 1.00 4.44 C ATOM 976 OD1 ASP A 86 1.840 -1.063 -6.802 1.00 23.13 O ATOM 977 OD2 ASP A 86 1.196 0.774 -7.789 1.00 30.20 O ATOM 0 H ASP A 86 0.467 -1.315 -4.300 1.00 72.32 H new ATOM 0 HA ASP A 86 3.031 -0.018 -4.446 1.00 4.22 H new ATOM 0 HB2 ASP A 86 0.197 0.852 -5.161 1.00 12.22 H new ATOM 0 HB3 ASP A 86 1.619 1.830 -5.466 1.00 12.22 H new ATOM 982 N ILE A 87 3.028 1.564 -2.474 1.00 55.14 N ATOM 983 CA ILE A 87 3.101 2.375 -1.247 1.00 73.02 C ATOM 984 C ILE A 87 3.174 3.879 -1.587 1.00 14.12 C ATOM 985 O ILE A 87 3.909 4.296 -2.500 1.00 73.52 O ATOM 986 CB ILE A 87 4.296 1.905 -0.340 1.00 70.23 C ATOM 987 CG1 ILE A 87 5.677 1.997 -1.069 1.00 1.13 C ATOM 988 CG2 ILE A 87 4.041 0.461 0.157 1.00 30.13 C ATOM 989 CD1 ILE A 87 6.895 1.709 -0.197 1.00 43.32 C ATOM 0 H ILE A 87 3.926 1.447 -2.943 1.00 55.14 H new ATOM 0 HA ILE A 87 2.187 2.225 -0.672 1.00 73.02 H new ATOM 0 HB ILE A 87 4.346 2.583 0.512 1.00 70.23 H new ATOM 0 HG12 ILE A 87 5.675 1.297 -1.905 1.00 1.13 H new ATOM 0 HG13 ILE A 87 5.781 2.997 -1.491 1.00 1.13 H new ATOM 0 HG21 ILE A 87 4.872 0.140 0.785 1.00 30.13 H new ATOM 0 HG22 ILE A 87 3.117 0.433 0.735 1.00 30.13 H new ATOM 0 HG23 ILE A 87 3.954 -0.208 -0.699 1.00 30.13 H new ATOM 0 HD11 ILE A 87 7.801 1.799 -0.796 1.00 43.32 H new ATOM 0 HD12 ILE A 87 6.931 2.424 0.625 1.00 43.32 H new ATOM 0 HD13 ILE A 87 6.824 0.698 0.204 1.00 43.32 H new ATOM 1001 N TYR A 88 2.381 4.685 -0.850 1.00 51.30 N ATOM 1002 CA TYR A 88 2.129 6.103 -1.160 1.00 74.44 C ATOM 1003 C TYR A 88 2.311 6.999 0.066 1.00 32.04 C ATOM 1004 O TYR A 88 2.085 6.583 1.218 1.00 42.43 O ATOM 1005 CB TYR A 88 0.687 6.306 -1.713 1.00 71.23 C ATOM 1006 CG TYR A 88 0.450 5.793 -3.140 1.00 30.24 C ATOM 1007 CD1 TYR A 88 0.292 4.439 -3.402 1.00 54.53 C ATOM 1008 CD2 TYR A 88 0.360 6.671 -4.228 1.00 62.15 C ATOM 1009 CE1 TYR A 88 0.053 3.975 -4.678 1.00 61.14 C ATOM 1010 CE2 TYR A 88 0.116 6.210 -5.506 1.00 42.11 C ATOM 1011 CZ TYR A 88 -0.034 4.858 -5.726 1.00 72.53 C ATOM 1012 OH TYR A 88 -0.279 4.386 -6.998 1.00 22.03 O ATOM 0 H TYR A 88 1.893 4.363 -0.014 1.00 51.30 H new ATOM 0 HA TYR A 88 2.861 6.387 -1.916 1.00 74.44 H new ATOM 0 HB2 TYR A 88 -0.014 5.806 -1.044 1.00 71.23 H new ATOM 0 HB3 TYR A 88 0.452 7.370 -1.684 1.00 71.23 H new ATOM 0 HD1 TYR A 88 0.358 3.733 -2.588 1.00 54.53 H new ATOM 0 HD2 TYR A 88 0.484 7.731 -4.063 1.00 62.15 H new ATOM 0 HE1 TYR A 88 -0.066 2.916 -4.854 1.00 61.14 H new ATOM 0 HE2 TYR A 88 0.043 6.905 -6.329 1.00 42.11 H new ATOM 0 HH TYR A 88 -0.312 5.138 -7.625 1.00 22.03 H new ATOM 1022 N LYS A 89 2.657 8.255 -0.241 1.00 21.41 N ATOM 1023 CA LYS A 89 2.792 9.365 0.703 1.00 61.33 C ATOM 1024 C LYS A 89 1.675 10.369 0.431 1.00 54.44 C ATOM 1025 O LYS A 89 1.503 10.800 -0.712 1.00 70.22 O ATOM 1026 CB LYS A 89 4.181 10.058 0.533 1.00 21.21 C ATOM 1027 CG LYS A 89 5.401 9.261 1.061 1.00 73.32 C ATOM 1028 CD LYS A 89 5.740 9.524 2.553 1.00 15.41 C ATOM 1029 CE LYS A 89 4.630 9.104 3.526 1.00 4.03 C ATOM 1030 NZ LYS A 89 5.012 9.275 4.940 1.00 12.22 N ATOM 0 H LYS A 89 2.860 8.536 -1.200 1.00 21.41 H new ATOM 0 HA LYS A 89 2.720 8.989 1.724 1.00 61.33 H new ATOM 0 HB2 LYS A 89 4.336 10.264 -0.526 1.00 21.21 H new ATOM 0 HB3 LYS A 89 4.151 11.020 1.044 1.00 21.21 H new ATOM 0 HG2 LYS A 89 5.210 8.196 0.926 1.00 73.32 H new ATOM 0 HG3 LYS A 89 6.272 9.508 0.454 1.00 73.32 H new ATOM 0 HD2 LYS A 89 6.655 8.988 2.808 1.00 15.41 H new ATOM 0 HD3 LYS A 89 5.945 10.586 2.687 1.00 15.41 H new ATOM 0 HE2 LYS A 89 3.734 9.691 3.323 1.00 4.03 H new ATOM 0 HE3 LYS A 89 4.373 8.060 3.348 1.00 4.03 H new ATOM 0 HZ1 LYS A 89 4.170 9.173 5.542 1.00 12.22 H new ATOM 0 HZ2 LYS A 89 5.713 8.552 5.200 1.00 12.22 H new ATOM 0 HZ3 LYS A 89 5.423 10.221 5.077 1.00 12.22 H new ATOM 1044 N LYS A 90 0.912 10.715 1.467 1.00 21.31 N ATOM 1045 CA LYS A 90 -0.190 11.670 1.363 1.00 73.32 C ATOM 1046 C LYS A 90 0.328 13.100 1.155 1.00 30.11 C ATOM 1047 O LYS A 90 1.050 13.636 1.995 1.00 24.34 O ATOM 1048 CB LYS A 90 -1.076 11.607 2.628 1.00 72.34 C ATOM 1049 CG LYS A 90 -2.392 12.419 2.523 1.00 60.11 C ATOM 1050 CD LYS A 90 -3.196 12.423 3.838 1.00 1.31 C ATOM 1051 CE LYS A 90 -2.435 13.082 4.998 1.00 22.31 C ATOM 1052 NZ LYS A 90 -3.129 12.881 6.296 1.00 31.53 N ATOM 0 H LYS A 90 1.042 10.339 2.406 1.00 21.31 H new ATOM 0 HA LYS A 90 -0.787 11.396 0.493 1.00 73.32 H new ATOM 0 HB2 LYS A 90 -1.321 10.565 2.835 1.00 72.34 H new ATOM 0 HB3 LYS A 90 -0.502 11.975 3.479 1.00 72.34 H new ATOM 0 HG2 LYS A 90 -2.159 13.446 2.242 1.00 60.11 H new ATOM 0 HG3 LYS A 90 -3.008 12.002 1.726 1.00 60.11 H new ATOM 0 HD2 LYS A 90 -4.138 12.949 3.681 1.00 1.31 H new ATOM 0 HD3 LYS A 90 -3.446 11.397 4.109 1.00 1.31 H new ATOM 0 HE2 LYS A 90 -1.429 12.667 5.055 1.00 22.31 H new ATOM 0 HE3 LYS A 90 -2.329 14.149 4.804 1.00 22.31 H new ATOM 0 HZ1 LYS A 90 -2.586 13.340 7.055 1.00 31.53 H new ATOM 0 HZ2 LYS A 90 -4.080 13.299 6.250 1.00 31.53 H new ATOM 0 HZ3 LYS A 90 -3.208 11.863 6.494 1.00 31.53 H new ATOM 1066 N LYS A 91 -0.022 13.677 0.010 1.00 62.15 N ATOM 1067 CA LYS A 91 0.161 15.096 -0.269 1.00 4.54 C ATOM 1068 C LYS A 91 -0.918 15.880 0.504 1.00 3.33 C ATOM 1069 O LYS A 91 -2.116 15.775 0.194 1.00 4.55 O ATOM 1070 CB LYS A 91 0.035 15.335 -1.797 1.00 5.22 C ATOM 1071 CG LYS A 91 1.090 14.595 -2.655 1.00 43.23 C ATOM 1072 CD LYS A 91 0.712 14.518 -4.159 1.00 24.41 C ATOM 1073 CE LYS A 91 0.433 15.888 -4.802 1.00 11.30 C ATOM 1074 NZ LYS A 91 0.119 15.761 -6.252 1.00 51.30 N ATOM 0 H LYS A 91 -0.447 13.163 -0.762 1.00 62.15 H new ATOM 0 HA LYS A 91 1.147 15.434 0.049 1.00 4.54 H new ATOM 0 HB2 LYS A 91 -0.959 15.024 -2.119 1.00 5.22 H new ATOM 0 HB3 LYS A 91 0.113 16.405 -1.992 1.00 5.22 H new ATOM 0 HG2 LYS A 91 2.050 15.101 -2.554 1.00 43.23 H new ATOM 0 HG3 LYS A 91 1.220 13.584 -2.268 1.00 43.23 H new ATOM 0 HD2 LYS A 91 1.521 14.030 -4.703 1.00 24.41 H new ATOM 0 HD3 LYS A 91 -0.171 13.889 -4.270 1.00 24.41 H new ATOM 0 HE2 LYS A 91 -0.401 16.368 -4.290 1.00 11.30 H new ATOM 0 HE3 LYS A 91 1.301 16.534 -4.673 1.00 11.30 H new ATOM 0 HZ1 LYS A 91 0.020 16.708 -6.670 1.00 51.30 H new ATOM 0 HZ2 LYS A 91 0.888 15.250 -6.730 1.00 51.30 H new ATOM 0 HZ3 LYS A 91 -0.771 15.236 -6.370 1.00 51.30 H new