USER MOD reduce.3.24.130724 H: found=0, std=0, add=481, rem=0, adj=18 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+ -121:sc= 0.316 (180deg=0.0905) USER MOD Set 1.2: A 88 TYR OH : rot 180:sc= 0.485 USER MOD Set 2.1: A 37 TYR OH : rot 180:sc= 0.336 USER MOD Set 2.2: A 90 LYS NZ :NH3+ 152:sc= 0.33 (180deg=-0.205) USER MOD Single : A 25 MET CE :methyl -127:sc= -0.228 (180deg=-1.57!) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ -154:sc= 0.204 (180deg=-0.303) 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 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 THR OG1 : rot -89:sc= 0.598 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 THR OG1 : rot 180:sc= -1.29 USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 MET CE :methyl -130:sc= -0.399 (180deg=-2.77!) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 LYS NZ :NH3+ -176:sc=-0.000666 (180deg=-0.0271) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 73 THR OG1 : rot -139:sc= 0.528 USER MOD Single : A 84 THR OG1 : rot 180:sc= 0 USER MOD Single : A 89 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 91 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 22 0.499 2.850 8.313 1.00 0.33 N ATOM 2 CA ALA A 22 0.017 2.603 6.939 1.00 72.34 C ATOM 3 C ALA A 22 -1.388 1.973 6.971 1.00 15.54 C ATOM 4 O ALA A 22 -1.774 1.365 7.977 1.00 42.55 O ATOM 5 CB ALA A 22 1.007 1.708 6.186 1.00 23.21 C ATOM 0 HA ALA A 22 -0.052 3.553 6.410 1.00 72.34 H new ATOM 0 HB1 ALA A 22 0.642 1.532 5.174 1.00 23.21 H new ATOM 0 HB2 ALA A 22 1.979 2.199 6.141 1.00 23.21 H new ATOM 0 HB3 ALA A 22 1.105 0.755 6.707 1.00 23.21 H new ATOM 13 N GLU A 23 -2.140 2.115 5.866 1.00 33.12 N ATOM 14 CA GLU A 23 -3.492 1.530 5.718 1.00 44.11 C ATOM 15 C GLU A 23 -3.587 0.765 4.397 1.00 50.03 C ATOM 16 O GLU A 23 -2.923 1.118 3.424 1.00 60.31 O ATOM 17 CB GLU A 23 -4.584 2.634 5.764 1.00 11.44 C ATOM 18 CG GLU A 23 -4.509 3.673 4.622 1.00 73.02 C ATOM 19 CD GLU A 23 -5.553 4.788 4.759 1.00 43.21 C ATOM 20 OE1 GLU A 23 -5.317 5.740 5.536 1.00 4.32 O ATOM 21 OE2 GLU A 23 -6.615 4.714 4.107 1.00 21.52 O ATOM 0 H GLU A 23 -1.831 2.639 5.047 1.00 33.12 H new ATOM 0 HA GLU A 23 -3.660 0.845 6.549 1.00 44.11 H new ATOM 0 HB2 GLU A 23 -5.564 2.157 5.737 1.00 11.44 H new ATOM 0 HB3 GLU A 23 -4.510 3.158 6.717 1.00 11.44 H new ATOM 0 HG2 GLU A 23 -3.513 4.115 4.605 1.00 73.02 H new ATOM 0 HG3 GLU A 23 -4.649 3.166 3.667 1.00 73.02 H new ATOM 28 N ILE A 24 -4.416 -0.286 4.378 1.00 53.14 N ATOM 29 CA ILE A 24 -4.711 -1.054 3.160 1.00 1.20 C ATOM 30 C ILE A 24 -5.824 -0.357 2.359 1.00 64.33 C ATOM 31 O ILE A 24 -6.882 -0.012 2.901 1.00 0.12 O ATOM 32 CB ILE A 24 -5.108 -2.539 3.505 1.00 22.22 C ATOM 33 CG1 ILE A 24 -3.876 -3.310 4.075 1.00 1.03 C ATOM 34 CG2 ILE A 24 -5.717 -3.290 2.285 1.00 35.23 C ATOM 35 CD1 ILE A 24 -2.712 -3.474 3.102 1.00 62.42 C ATOM 0 H ILE A 24 -4.902 -0.629 5.207 1.00 53.14 H new ATOM 0 HA ILE A 24 -3.810 -1.092 2.547 1.00 1.20 H new ATOM 0 HB ILE A 24 -5.886 -2.499 4.268 1.00 22.22 H new ATOM 0 HG12 ILE A 24 -3.518 -2.787 4.962 1.00 1.03 H new ATOM 0 HG13 ILE A 24 -4.202 -4.299 4.398 1.00 1.03 H new ATOM 0 HG21 ILE A 24 -5.973 -4.309 2.576 1.00 35.23 H new ATOM 0 HG22 ILE A 24 -6.615 -2.771 1.950 1.00 35.23 H new ATOM 0 HG23 ILE A 24 -4.989 -3.317 1.474 1.00 35.23 H new ATOM 0 HD11 ILE A 24 -1.905 -4.021 3.589 1.00 62.42 H new ATOM 0 HD12 ILE A 24 -3.047 -4.026 2.224 1.00 62.42 H new ATOM 0 HD13 ILE A 24 -2.352 -2.492 2.797 1.00 62.42 H new ATOM 47 N MET A 25 -5.542 -0.148 1.072 1.00 30.33 N ATOM 48 CA MET A 25 -6.455 0.438 0.088 1.00 22.35 C ATOM 49 C MET A 25 -6.358 -0.414 -1.178 1.00 15.55 C ATOM 50 O MET A 25 -5.253 -0.660 -1.673 1.00 52.13 O ATOM 51 CB MET A 25 -6.043 1.907 -0.234 1.00 23.32 C ATOM 52 CG MET A 25 -6.190 2.901 0.934 1.00 65.25 C ATOM 53 SD MET A 25 -7.847 3.615 1.081 1.00 33.43 S ATOM 54 CE MET A 25 -7.844 4.810 -0.260 1.00 20.31 C ATOM 0 H MET A 25 -4.636 -0.392 0.671 1.00 30.33 H new ATOM 0 HA MET A 25 -7.473 0.454 0.476 1.00 22.35 H new ATOM 0 HB2 MET A 25 -5.005 1.912 -0.566 1.00 23.32 H new ATOM 0 HB3 MET A 25 -6.646 2.262 -1.070 1.00 23.32 H new ATOM 0 HG2 MET A 25 -5.940 2.393 1.865 1.00 65.25 H new ATOM 0 HG3 MET A 25 -5.467 3.707 0.806 1.00 65.25 H new ATOM 0 HE1 MET A 25 -8.129 5.789 0.125 1.00 20.31 H new ATOM 0 HE2 MET A 25 -6.846 4.867 -0.694 1.00 20.31 H new ATOM 0 HE3 MET A 25 -8.555 4.500 -1.026 1.00 20.31 H new ATOM 64 N LYS A 26 -7.502 -0.898 -1.671 1.00 13.20 N ATOM 65 CA LYS A 26 -7.577 -1.543 -2.996 1.00 5.12 C ATOM 66 C LYS A 26 -7.379 -0.465 -4.076 1.00 10.11 C ATOM 67 O LYS A 26 -7.718 0.701 -3.841 1.00 23.31 O ATOM 68 CB LYS A 26 -8.935 -2.273 -3.178 1.00 61.34 C ATOM 69 CG LYS A 26 -9.149 -3.462 -2.209 1.00 65.51 C ATOM 70 CD LYS A 26 -10.521 -4.155 -2.403 1.00 3.22 C ATOM 71 CE LYS A 26 -10.701 -5.397 -1.504 1.00 3.21 C ATOM 72 NZ LYS A 26 -12.009 -6.065 -1.731 1.00 25.21 N ATOM 0 H LYS A 26 -8.393 -0.858 -1.176 1.00 13.20 H new ATOM 0 HA LYS A 26 -6.793 -2.295 -3.085 1.00 5.12 H new ATOM 0 HB2 LYS A 26 -9.743 -1.555 -3.038 1.00 61.34 H new ATOM 0 HB3 LYS A 26 -9.005 -2.637 -4.203 1.00 61.34 H new ATOM 0 HG2 LYS A 26 -8.354 -4.193 -2.357 1.00 65.51 H new ATOM 0 HG3 LYS A 26 -9.069 -3.107 -1.182 1.00 65.51 H new ATOM 0 HD2 LYS A 26 -11.316 -3.441 -2.190 1.00 3.22 H new ATOM 0 HD3 LYS A 26 -10.629 -4.450 -3.447 1.00 3.22 H new ATOM 0 HE2 LYS A 26 -9.895 -6.104 -1.697 1.00 3.21 H new ATOM 0 HE3 LYS A 26 -10.622 -5.102 -0.458 1.00 3.21 H new ATOM 0 HZ1 LYS A 26 -12.089 -6.894 -1.107 1.00 25.21 H new ATOM 0 HZ2 LYS A 26 -12.780 -5.399 -1.522 1.00 25.21 H new ATOM 0 HZ3 LYS A 26 -12.075 -6.371 -2.723 1.00 25.21 H new ATOM 86 N LYS A 27 -6.837 -0.859 -5.245 1.00 23.24 N ATOM 87 CA LYS A 27 -6.462 0.087 -6.324 1.00 43.45 C ATOM 88 C LYS A 27 -7.682 0.942 -6.748 1.00 32.43 C ATOM 89 O LYS A 27 -7.550 2.144 -6.952 1.00 4.24 O ATOM 90 CB LYS A 27 -5.859 -0.697 -7.545 1.00 74.01 C ATOM 91 CG LYS A 27 -4.802 0.051 -8.417 1.00 74.41 C ATOM 92 CD LYS A 27 -5.316 1.298 -9.176 1.00 40.53 C ATOM 93 CE LYS A 27 -6.453 1.000 -10.174 1.00 4.54 C ATOM 94 NZ LYS A 27 -6.854 2.210 -10.936 1.00 70.01 N ATOM 0 H LYS A 27 -6.646 -1.835 -5.471 1.00 23.24 H new ATOM 0 HA LYS A 27 -5.698 0.767 -5.948 1.00 43.45 H new ATOM 0 HB2 LYS A 27 -5.401 -1.611 -7.167 1.00 74.01 H new ATOM 0 HB3 LYS A 27 -6.682 -0.998 -8.194 1.00 74.01 H new ATOM 0 HG2 LYS A 27 -3.977 0.355 -7.773 1.00 74.41 H new ATOM 0 HG3 LYS A 27 -4.396 -0.652 -9.144 1.00 74.41 H new ATOM 0 HD2 LYS A 27 -5.666 2.033 -8.451 1.00 40.53 H new ATOM 0 HD3 LYS A 27 -4.484 1.752 -9.714 1.00 40.53 H new ATOM 0 HE2 LYS A 27 -6.132 0.224 -10.869 1.00 4.54 H new ATOM 0 HE3 LYS A 27 -7.316 0.608 -9.635 1.00 4.54 H new ATOM 0 HZ1 LYS A 27 -7.843 2.114 -11.244 1.00 70.01 H new ATOM 0 HZ2 LYS A 27 -6.760 3.049 -10.329 1.00 70.01 H new ATOM 0 HZ3 LYS A 27 -6.240 2.315 -11.769 1.00 70.01 H new ATOM 108 N THR A 28 -8.858 0.294 -6.841 1.00 11.15 N ATOM 109 CA THR A 28 -10.136 0.949 -7.204 1.00 5.35 C ATOM 110 C THR A 28 -10.499 2.097 -6.225 1.00 2.13 C ATOM 111 O THR A 28 -10.798 3.223 -6.653 1.00 2.23 O ATOM 112 CB THR A 28 -11.294 -0.105 -7.223 1.00 51.44 C ATOM 113 OG1 THR A 28 -10.932 -1.203 -8.077 1.00 52.32 O ATOM 114 CG2 THR A 28 -12.640 0.490 -7.692 1.00 62.22 C ATOM 0 H THR A 28 -8.952 -0.706 -6.666 1.00 11.15 H new ATOM 0 HA THR A 28 -10.009 1.381 -8.197 1.00 5.35 H new ATOM 0 HB THR A 28 -11.433 -0.446 -6.197 1.00 51.44 H new ATOM 0 HG1 THR A 28 -11.657 -1.863 -8.087 1.00 52.32 H new ATOM 0 HG21 THR A 28 -13.404 -0.288 -7.684 1.00 62.22 H new ATOM 0 HG22 THR A 28 -12.936 1.296 -7.020 1.00 62.22 H new ATOM 0 HG23 THR A 28 -12.532 0.882 -8.703 1.00 62.22 H new ATOM 122 N ASP A 29 -10.435 1.797 -4.916 1.00 51.12 N ATOM 123 CA ASP A 29 -10.811 2.744 -3.837 1.00 2.33 C ATOM 124 C ASP A 29 -9.788 3.897 -3.751 1.00 61.32 C ATOM 125 O ASP A 29 -10.151 5.065 -3.593 1.00 43.03 O ATOM 126 CB ASP A 29 -10.891 1.984 -2.482 1.00 31.41 C ATOM 127 CG ASP A 29 -11.585 2.784 -1.356 1.00 2.14 C ATOM 128 OD1 ASP A 29 -10.934 3.616 -0.695 1.00 75.12 O ATOM 129 OD2 ASP A 29 -12.797 2.568 -1.114 1.00 22.32 O ATOM 0 H ASP A 29 -10.121 0.890 -4.570 1.00 51.12 H new ATOM 0 HA ASP A 29 -11.787 3.173 -4.062 1.00 2.33 H new ATOM 0 HB2 ASP A 29 -11.428 1.047 -2.633 1.00 31.41 H new ATOM 0 HB3 ASP A 29 -9.882 1.725 -2.162 1.00 31.41 H new ATOM 134 N PHE A 30 -8.504 3.521 -3.855 1.00 31.55 N ATOM 135 CA PHE A 30 -7.368 4.454 -3.861 1.00 2.23 C ATOM 136 C PHE A 30 -7.438 5.430 -5.045 1.00 52.10 C ATOM 137 O PHE A 30 -7.191 6.625 -4.877 1.00 40.02 O ATOM 138 CB PHE A 30 -6.029 3.668 -3.901 1.00 31.33 C ATOM 139 CG PHE A 30 -4.804 4.558 -4.093 1.00 32.25 C ATOM 140 CD1 PHE A 30 -4.385 5.417 -3.081 1.00 25.31 C ATOM 141 CD2 PHE A 30 -4.087 4.553 -5.292 1.00 13.24 C ATOM 142 CE1 PHE A 30 -3.295 6.238 -3.260 1.00 63.40 C ATOM 143 CE2 PHE A 30 -2.993 5.374 -5.463 1.00 41.44 C ATOM 144 CZ PHE A 30 -2.601 6.216 -4.446 1.00 33.44 C ATOM 0 H PHE A 30 -8.222 2.544 -3.939 1.00 31.55 H new ATOM 0 HA PHE A 30 -7.419 5.039 -2.943 1.00 2.23 H new ATOM 0 HB2 PHE A 30 -5.919 3.107 -2.973 1.00 31.33 H new ATOM 0 HB3 PHE A 30 -6.069 2.939 -4.711 1.00 31.33 H new ATOM 0 HD1 PHE A 30 -4.922 5.439 -2.144 1.00 25.31 H new ATOM 0 HD2 PHE A 30 -4.393 3.898 -6.094 1.00 13.24 H new ATOM 0 HE1 PHE A 30 -2.984 6.901 -2.466 1.00 63.40 H new ATOM 0 HE2 PHE A 30 -2.444 5.357 -6.393 1.00 41.44 H new ATOM 0 HZ PHE A 30 -1.745 6.861 -4.581 1.00 33.44 H new ATOM 154 N ASP A 31 -7.790 4.884 -6.219 1.00 0.21 N ATOM 155 CA ASP A 31 -7.774 5.603 -7.512 1.00 24.41 C ATOM 156 C ASP A 31 -8.553 6.935 -7.438 1.00 53.21 C ATOM 157 O ASP A 31 -8.083 7.978 -7.926 1.00 61.52 O ATOM 158 CB ASP A 31 -8.356 4.683 -8.610 1.00 10.24 C ATOM 159 CG ASP A 31 -8.259 5.264 -10.029 1.00 64.41 C ATOM 160 OD1 ASP A 31 -7.185 5.134 -10.664 1.00 52.21 O ATOM 161 OD2 ASP A 31 -9.249 5.843 -10.518 1.00 4.53 O ATOM 0 H ASP A 31 -8.099 3.916 -6.303 1.00 0.21 H new ATOM 0 HA ASP A 31 -6.742 5.856 -7.757 1.00 24.41 H new ATOM 0 HB2 ASP A 31 -7.833 3.727 -8.583 1.00 10.24 H new ATOM 0 HB3 ASP A 31 -9.402 4.480 -8.382 1.00 10.24 H new ATOM 166 N LYS A 32 -9.699 6.874 -6.727 1.00 13.21 N ATOM 167 CA LYS A 32 -10.613 8.016 -6.476 1.00 14.43 C ATOM 168 C LYS A 32 -9.851 9.266 -5.965 1.00 31.21 C ATOM 169 O LYS A 32 -10.154 10.401 -6.356 1.00 11.01 O ATOM 170 CB LYS A 32 -11.683 7.609 -5.417 1.00 41.03 C ATOM 171 CG LYS A 32 -12.429 6.287 -5.704 1.00 24.13 C ATOM 172 CD LYS A 32 -13.252 6.322 -7.012 1.00 44.51 C ATOM 173 CE LYS A 32 -14.024 5.011 -7.248 1.00 71.33 C ATOM 174 NZ LYS A 32 -14.898 5.080 -8.445 1.00 52.04 N ATOM 0 H LYS A 32 -10.025 6.008 -6.299 1.00 13.21 H new ATOM 0 HA LYS A 32 -11.088 8.269 -7.424 1.00 14.43 H new ATOM 0 HB2 LYS A 32 -11.196 7.528 -4.445 1.00 41.03 H new ATOM 0 HB3 LYS A 32 -12.417 8.411 -5.340 1.00 41.03 H new ATOM 0 HG2 LYS A 32 -11.705 5.474 -5.760 1.00 24.13 H new ATOM 0 HG3 LYS A 32 -13.094 6.065 -4.870 1.00 24.13 H new ATOM 0 HD2 LYS A 32 -13.955 7.154 -6.975 1.00 44.51 H new ATOM 0 HD3 LYS A 32 -12.585 6.506 -7.854 1.00 44.51 H new ATOM 0 HE2 LYS A 32 -13.316 4.191 -7.365 1.00 71.33 H new ATOM 0 HE3 LYS A 32 -14.630 4.786 -6.371 1.00 71.33 H new ATOM 0 HZ1 LYS A 32 -15.397 4.175 -8.563 1.00 52.04 H new ATOM 0 HZ2 LYS A 32 -15.592 5.845 -8.324 1.00 52.04 H new ATOM 0 HZ3 LYS A 32 -14.318 5.268 -9.288 1.00 52.04 H new ATOM 188 N VAL A 33 -8.851 9.019 -5.093 1.00 64.34 N ATOM 189 CA VAL A 33 -8.047 10.073 -4.432 1.00 55.04 C ATOM 190 C VAL A 33 -6.536 9.869 -4.690 1.00 34.53 C ATOM 191 O VAL A 33 -5.704 10.441 -3.982 1.00 62.34 O ATOM 192 CB VAL A 33 -8.351 10.097 -2.880 1.00 21.25 C ATOM 193 CG1 VAL A 33 -9.811 10.551 -2.607 1.00 0.54 C ATOM 194 CG2 VAL A 33 -8.073 8.710 -2.232 1.00 43.22 C ATOM 0 H VAL A 33 -8.575 8.074 -4.824 1.00 64.34 H new ATOM 0 HA VAL A 33 -8.328 11.035 -4.860 1.00 55.04 H new ATOM 0 HB VAL A 33 -7.679 10.822 -2.421 1.00 21.25 H new ATOM 0 HG11 VAL A 33 -9.995 10.559 -1.533 1.00 0.54 H new ATOM 0 HG12 VAL A 33 -9.961 11.553 -3.008 1.00 0.54 H new ATOM 0 HG13 VAL A 33 -10.503 9.860 -3.088 1.00 0.54 H new ATOM 0 HG21 VAL A 33 -8.291 8.757 -1.165 1.00 43.22 H new ATOM 0 HG22 VAL A 33 -8.707 7.956 -2.699 1.00 43.22 H new ATOM 0 HG23 VAL A 33 -7.026 8.444 -2.377 1.00 43.22 H new ATOM 204 N ALA A 34 -6.203 9.099 -5.756 1.00 14.43 N ATOM 205 CA ALA A 34 -4.811 8.675 -6.061 1.00 31.24 C ATOM 206 C ALA A 34 -3.813 9.848 -6.130 1.00 32.44 C ATOM 207 O ALA A 34 -2.703 9.783 -5.567 1.00 13.21 O ATOM 208 CB ALA A 34 -4.789 7.894 -7.380 1.00 74.44 C ATOM 0 H ALA A 34 -6.889 8.755 -6.428 1.00 14.43 H new ATOM 0 HA ALA A 34 -4.487 8.042 -5.235 1.00 31.24 H new ATOM 0 HB1 ALA A 34 -3.768 7.584 -7.602 1.00 74.44 H new ATOM 0 HB2 ALA A 34 -5.425 7.013 -7.292 1.00 74.44 H new ATOM 0 HB3 ALA A 34 -5.159 8.529 -8.185 1.00 74.44 H new ATOM 214 N SER A 35 -4.244 10.918 -6.803 1.00 64.12 N ATOM 215 CA SER A 35 -3.424 12.114 -7.073 1.00 13.24 C ATOM 216 C SER A 35 -3.051 12.878 -5.775 1.00 33.41 C ATOM 217 O SER A 35 -2.061 13.622 -5.755 1.00 54.03 O ATOM 218 CB SER A 35 -4.186 13.025 -8.058 1.00 45.15 C ATOM 219 OG SER A 35 -3.462 14.199 -8.376 1.00 53.12 O ATOM 0 H SER A 35 -5.188 10.984 -7.184 1.00 64.12 H new ATOM 0 HA SER A 35 -2.481 11.797 -7.517 1.00 13.24 H new ATOM 0 HB2 SER A 35 -4.396 12.471 -8.973 1.00 45.15 H new ATOM 0 HB3 SER A 35 -5.148 13.300 -7.625 1.00 45.15 H new ATOM 0 HG SER A 35 -3.982 14.744 -9.003 1.00 53.12 H new ATOM 225 N GLU A 36 -3.818 12.649 -4.684 1.00 2.14 N ATOM 226 CA GLU A 36 -3.555 13.269 -3.364 1.00 45.11 C ATOM 227 C GLU A 36 -2.380 12.568 -2.635 1.00 74.03 C ATOM 228 O GLU A 36 -2.004 12.979 -1.528 1.00 73.41 O ATOM 229 CB GLU A 36 -4.849 13.212 -2.497 1.00 74.35 C ATOM 230 CG GLU A 36 -6.024 14.061 -3.027 1.00 24.43 C ATOM 231 CD GLU A 36 -5.761 15.581 -2.932 1.00 33.21 C ATOM 232 OE1 GLU A 36 -5.146 16.159 -3.854 1.00 51.22 O ATOM 233 OE2 GLU A 36 -6.153 16.200 -1.917 1.00 44.41 O ATOM 0 H GLU A 36 -4.631 12.034 -4.693 1.00 2.14 H new ATOM 0 HA GLU A 36 -3.269 14.309 -3.520 1.00 45.11 H new ATOM 0 HB2 GLU A 36 -5.174 12.174 -2.423 1.00 74.35 H new ATOM 0 HB3 GLU A 36 -4.607 13.543 -1.487 1.00 74.35 H new ATOM 0 HG2 GLU A 36 -6.217 13.795 -4.066 1.00 24.43 H new ATOM 0 HG3 GLU A 36 -6.924 13.818 -2.463 1.00 24.43 H new ATOM 240 N TYR A 37 -1.831 11.491 -3.252 1.00 25.14 N ATOM 241 CA TYR A 37 -0.736 10.676 -2.678 1.00 12.44 C ATOM 242 C TYR A 37 0.456 10.610 -3.660 1.00 50.54 C ATOM 243 O TYR A 37 0.287 10.828 -4.864 1.00 42.22 O ATOM 244 CB TYR A 37 -1.273 9.260 -2.329 1.00 75.35 C ATOM 245 CG TYR A 37 -2.406 9.305 -1.288 1.00 33.20 C ATOM 246 CD1 TYR A 37 -2.126 9.309 0.075 1.00 34.32 C ATOM 247 CD2 TYR A 37 -3.747 9.423 -1.670 1.00 3.35 C ATOM 248 CE1 TYR A 37 -3.128 9.424 1.011 1.00 61.20 C ATOM 249 CE2 TYR A 37 -4.754 9.525 -0.731 1.00 45.50 C ATOM 250 CZ TYR A 37 -4.438 9.534 0.610 1.00 50.10 C ATOM 251 OH TYR A 37 -5.439 9.664 1.549 1.00 32.42 O ATOM 0 H TYR A 37 -2.139 11.164 -4.168 1.00 25.14 H new ATOM 0 HA TYR A 37 -0.375 11.140 -1.760 1.00 12.44 H new ATOM 0 HB2 TYR A 37 -1.636 8.777 -3.237 1.00 75.35 H new ATOM 0 HB3 TYR A 37 -0.456 8.648 -1.947 1.00 75.35 H new ATOM 0 HD1 TYR A 37 -1.101 9.220 0.405 1.00 34.32 H new ATOM 0 HD2 TYR A 37 -3.999 9.435 -2.720 1.00 3.35 H new ATOM 0 HE1 TYR A 37 -2.885 9.428 2.063 1.00 61.20 H new ATOM 0 HE2 TYR A 37 -5.784 9.597 -1.046 1.00 45.50 H new ATOM 0 HH TYR A 37 -6.306 9.731 1.096 1.00 32.42 H new ATOM 261 N THR A 38 1.661 10.317 -3.122 1.00 4.32 N ATOM 262 CA THR A 38 2.929 10.304 -3.877 1.00 31.21 C ATOM 263 C THR A 38 3.552 8.894 -3.827 1.00 30.01 C ATOM 264 O THR A 38 3.727 8.322 -2.745 1.00 73.31 O ATOM 265 CB THR A 38 3.940 11.385 -3.338 1.00 63.43 C ATOM 266 OG1 THR A 38 5.141 11.378 -4.130 1.00 4.54 O ATOM 267 CG2 THR A 38 4.308 11.213 -1.851 1.00 24.03 C ATOM 0 H THR A 38 1.779 10.080 -2.137 1.00 4.32 H new ATOM 0 HA THR A 38 2.711 10.560 -4.914 1.00 31.21 H new ATOM 0 HB THR A 38 3.425 12.342 -3.424 1.00 63.43 H new ATOM 0 HG1 THR A 38 5.762 12.054 -3.788 1.00 4.54 H new ATOM 0 HG21 THR A 38 5.008 11.995 -1.556 1.00 24.03 H new ATOM 0 HG22 THR A 38 3.407 11.284 -1.242 1.00 24.03 H new ATOM 0 HG23 THR A 38 4.771 10.237 -1.701 1.00 24.03 H new ATOM 275 N LYS A 39 3.846 8.335 -5.017 1.00 5.13 N ATOM 276 CA LYS A 39 4.405 6.980 -5.171 1.00 2.34 C ATOM 277 C LYS A 39 5.863 6.971 -4.708 1.00 64.32 C ATOM 278 O LYS A 39 6.730 7.546 -5.378 1.00 61.34 O ATOM 279 CB LYS A 39 4.308 6.543 -6.662 1.00 2.40 C ATOM 280 CG LYS A 39 4.486 5.030 -6.921 1.00 64.21 C ATOM 281 CD LYS A 39 4.518 4.695 -8.438 1.00 40.32 C ATOM 282 CE LYS A 39 4.230 3.213 -8.737 1.00 12.25 C ATOM 283 NZ LYS A 39 2.824 2.862 -8.407 1.00 15.33 N ATOM 0 H LYS A 39 3.701 8.816 -5.905 1.00 5.13 H new ATOM 0 HA LYS A 39 3.838 6.278 -4.560 1.00 2.34 H new ATOM 0 HB2 LYS A 39 3.337 6.849 -7.051 1.00 2.40 H new ATOM 0 HB3 LYS A 39 5.064 7.084 -7.232 1.00 2.40 H new ATOM 0 HG2 LYS A 39 5.411 4.690 -6.456 1.00 64.21 H new ATOM 0 HG3 LYS A 39 3.671 4.483 -6.447 1.00 64.21 H new ATOM 0 HD2 LYS A 39 3.784 5.313 -8.956 1.00 40.32 H new ATOM 0 HD3 LYS A 39 5.496 4.957 -8.841 1.00 40.32 H new ATOM 0 HE2 LYS A 39 4.421 3.008 -9.790 1.00 12.25 H new ATOM 0 HE3 LYS A 39 4.909 2.584 -8.161 1.00 12.25 H new ATOM 0 HZ1 LYS A 39 2.813 2.102 -7.697 1.00 15.33 H new ATOM 0 HZ2 LYS A 39 2.338 3.698 -8.026 1.00 15.33 H new ATOM 0 HZ3 LYS A 39 2.336 2.540 -9.267 1.00 15.33 H new ATOM 297 N ILE A 40 6.130 6.352 -3.546 1.00 73.01 N ATOM 298 CA ILE A 40 7.499 6.278 -2.990 1.00 41.35 C ATOM 299 C ILE A 40 8.155 4.911 -3.290 1.00 32.53 C ATOM 300 O ILE A 40 9.332 4.706 -2.974 1.00 22.54 O ATOM 301 CB ILE A 40 7.534 6.597 -1.442 1.00 2.52 C ATOM 302 CG1 ILE A 40 6.769 5.524 -0.607 1.00 42.12 C ATOM 303 CG2 ILE A 40 6.966 8.016 -1.163 1.00 60.01 C ATOM 304 CD1 ILE A 40 6.979 5.615 0.895 1.00 33.22 C ATOM 0 H ILE A 40 5.421 5.896 -2.972 1.00 73.01 H new ATOM 0 HA ILE A 40 8.084 7.050 -3.490 1.00 41.35 H new ATOM 0 HB ILE A 40 8.577 6.569 -1.128 1.00 2.52 H new ATOM 0 HG12 ILE A 40 5.703 5.613 -0.816 1.00 42.12 H new ATOM 0 HG13 ILE A 40 7.078 4.534 -0.943 1.00 42.12 H new ATOM 0 HG21 ILE A 40 6.999 8.217 -0.092 1.00 60.01 H new ATOM 0 HG22 ILE A 40 7.566 8.758 -1.690 1.00 60.01 H new ATOM 0 HG23 ILE A 40 5.934 8.070 -1.511 1.00 60.01 H new ATOM 0 HD11 ILE A 40 6.408 4.830 1.390 1.00 33.22 H new ATOM 0 HD12 ILE A 40 8.038 5.493 1.122 1.00 33.22 H new ATOM 0 HD13 ILE A 40 6.642 6.588 1.251 1.00 33.22 H new ATOM 316 N GLY A 41 7.379 3.974 -3.883 1.00 1.22 N ATOM 317 CA GLY A 41 7.916 2.685 -4.325 1.00 23.12 C ATOM 318 C GLY A 41 6.843 1.622 -4.517 1.00 50.52 C ATOM 319 O GLY A 41 5.633 1.912 -4.451 1.00 71.41 O ATOM 0 H GLY A 41 6.382 4.095 -4.062 1.00 1.22 H new ATOM 0 HA2 GLY A 41 8.452 2.825 -5.264 1.00 23.12 H new ATOM 0 HA3 GLY A 41 8.642 2.331 -3.593 1.00 23.12 H new ATOM 323 N THR A 42 7.296 0.387 -4.780 1.00 74.43 N ATOM 324 CA THR A 42 6.449 -0.817 -4.784 1.00 24.41 C ATOM 325 C THR A 42 7.074 -1.861 -3.831 1.00 65.44 C ATOM 326 O THR A 42 8.294 -2.080 -3.866 1.00 13.35 O ATOM 327 CB THR A 42 6.337 -1.423 -6.228 1.00 11.34 C ATOM 328 OG1 THR A 42 6.137 -0.367 -7.184 1.00 1.21 O ATOM 329 CG2 THR A 42 5.178 -2.437 -6.344 1.00 24.54 C ATOM 0 H THR A 42 8.273 0.193 -4.999 1.00 74.43 H new ATOM 0 HA THR A 42 5.446 -0.548 -4.452 1.00 24.41 H new ATOM 0 HB THR A 42 7.268 -1.951 -6.433 1.00 11.34 H new ATOM 0 HG1 THR A 42 5.178 -0.195 -7.285 1.00 1.21 H new ATOM 0 HG21 THR A 42 5.139 -2.830 -7.360 1.00 24.54 H new ATOM 0 HG22 THR A 42 5.340 -3.256 -5.644 1.00 24.54 H new ATOM 0 HG23 THR A 42 4.236 -1.941 -6.110 1.00 24.54 H new ATOM 337 N ILE A 43 6.241 -2.481 -2.970 1.00 22.43 N ATOM 338 CA ILE A 43 6.653 -3.593 -2.080 1.00 42.11 C ATOM 339 C ILE A 43 5.977 -4.904 -2.528 1.00 54.41 C ATOM 340 O ILE A 43 4.952 -4.887 -3.227 1.00 0.34 O ATOM 341 CB ILE A 43 6.318 -3.309 -0.559 1.00 13.32 C ATOM 342 CG1 ILE A 43 4.779 -3.107 -0.338 1.00 21.41 C ATOM 343 CG2 ILE A 43 7.125 -2.094 -0.032 1.00 52.44 C ATOM 344 CD1 ILE A 43 4.354 -2.879 1.103 1.00 33.33 C ATOM 0 H ILE A 43 5.259 -2.225 -2.870 1.00 22.43 H new ATOM 0 HA ILE A 43 7.736 -3.685 -2.162 1.00 42.11 H new ATOM 0 HB ILE A 43 6.617 -4.186 0.015 1.00 13.32 H new ATOM 0 HG12 ILE A 43 4.452 -2.256 -0.935 1.00 21.41 H new ATOM 0 HG13 ILE A 43 4.256 -3.984 -0.719 1.00 21.41 H new ATOM 0 HG21 ILE A 43 6.877 -1.919 1.015 1.00 52.44 H new ATOM 0 HG22 ILE A 43 8.192 -2.299 -0.123 1.00 52.44 H new ATOM 0 HG23 ILE A 43 6.874 -1.209 -0.617 1.00 52.44 H new ATOM 0 HD11 ILE A 43 3.272 -2.751 1.147 1.00 33.33 H new ATOM 0 HD12 ILE A 43 4.643 -3.739 1.708 1.00 33.33 H new ATOM 0 HD13 ILE A 43 4.842 -1.984 1.489 1.00 33.33 H new ATOM 356 N SER A 44 6.566 -6.032 -2.111 1.00 1.42 N ATOM 357 CA SER A 44 6.077 -7.378 -2.446 1.00 22.31 C ATOM 358 C SER A 44 6.394 -8.351 -1.294 1.00 22.14 C ATOM 359 O SER A 44 7.409 -8.188 -0.600 1.00 74.52 O ATOM 360 CB SER A 44 6.723 -7.850 -3.778 1.00 50.22 C ATOM 361 OG SER A 44 8.140 -7.830 -3.718 1.00 51.21 O ATOM 0 H SER A 44 7.402 -6.037 -1.527 1.00 1.42 H new ATOM 0 HA SER A 44 4.996 -7.355 -2.580 1.00 22.31 H new ATOM 0 HB2 SER A 44 6.384 -8.860 -4.007 1.00 50.22 H new ATOM 0 HB3 SER A 44 6.386 -7.208 -4.592 1.00 50.22 H new ATOM 0 HG SER A 44 8.508 -8.135 -4.574 1.00 51.21 H new ATOM 367 N THR A 45 5.515 -9.347 -1.085 1.00 74.01 N ATOM 368 CA THR A 45 5.696 -10.376 -0.044 1.00 33.43 C ATOM 369 C THR A 45 6.430 -11.599 -0.621 1.00 23.30 C ATOM 370 O THR A 45 6.572 -11.737 -1.843 1.00 4.43 O ATOM 371 CB THR A 45 4.323 -10.822 0.571 1.00 25.15 C ATOM 372 OG1 THR A 45 3.487 -11.418 -0.433 1.00 54.01 O ATOM 373 CG2 THR A 45 3.568 -9.644 1.214 1.00 55.14 C ATOM 0 H THR A 45 4.661 -9.462 -1.631 1.00 74.01 H new ATOM 0 HA THR A 45 6.297 -9.936 0.751 1.00 33.43 H new ATOM 0 HB THR A 45 4.551 -11.553 1.347 1.00 25.15 H new ATOM 0 HG1 THR A 45 2.636 -11.691 -0.030 1.00 54.01 H new ATOM 0 HG21 THR A 45 2.624 -9.999 1.627 1.00 55.14 H new ATOM 0 HG22 THR A 45 4.174 -9.215 2.012 1.00 55.14 H new ATOM 0 HG23 THR A 45 3.371 -8.883 0.459 1.00 55.14 H new ATOM 381 N THR A 46 6.913 -12.474 0.269 1.00 44.13 N ATOM 382 CA THR A 46 7.552 -13.731 -0.126 1.00 42.03 C ATOM 383 C THR A 46 6.465 -14.813 -0.332 1.00 13.13 C ATOM 384 O THR A 46 6.088 -15.524 0.613 1.00 2.03 O ATOM 385 CB THR A 46 8.619 -14.186 0.934 1.00 41.15 C ATOM 386 OG1 THR A 46 9.453 -13.064 1.289 1.00 33.21 O ATOM 387 CG2 THR A 46 9.512 -15.333 0.412 1.00 64.44 C ATOM 0 H THR A 46 6.871 -12.330 1.278 1.00 44.13 H new ATOM 0 HA THR A 46 8.084 -13.580 -1.065 1.00 42.03 H new ATOM 0 HB THR A 46 8.077 -14.555 1.805 1.00 41.15 H new ATOM 0 HG1 THR A 46 10.118 -13.347 1.951 1.00 33.21 H new ATOM 0 HG21 THR A 46 10.233 -15.612 1.181 1.00 64.44 H new ATOM 0 HG22 THR A 46 8.891 -16.195 0.167 1.00 64.44 H new ATOM 0 HG23 THR A 46 10.043 -15.003 -0.481 1.00 64.44 H new ATOM 395 N GLY A 47 5.909 -14.852 -1.558 1.00 51.22 N ATOM 396 CA GLY A 47 4.992 -15.917 -1.979 1.00 42.22 C ATOM 397 C GLY A 47 3.549 -15.744 -1.509 1.00 31.34 C ATOM 398 O GLY A 47 3.153 -14.664 -1.039 1.00 5.24 O ATOM 0 H GLY A 47 6.084 -14.149 -2.276 1.00 51.22 H new ATOM 0 HA2 GLY A 47 5.000 -15.975 -3.067 1.00 42.22 H new ATOM 0 HA3 GLY A 47 5.369 -16.870 -1.606 1.00 42.22 H new ATOM 402 N GLU A 48 2.778 -16.842 -1.633 1.00 70.52 N ATOM 403 CA GLU A 48 1.335 -16.894 -1.337 1.00 22.33 C ATOM 404 C GLU A 48 1.097 -16.915 0.175 1.00 71.52 C ATOM 405 O GLU A 48 1.319 -17.945 0.828 1.00 64.41 O ATOM 406 CB GLU A 48 0.675 -18.155 -1.991 1.00 20.21 C ATOM 407 CG GLU A 48 0.589 -18.152 -3.533 1.00 72.12 C ATOM 408 CD GLU A 48 1.938 -17.940 -4.236 1.00 31.24 C ATOM 409 OE1 GLU A 48 2.845 -18.785 -4.065 1.00 63.05 O ATOM 410 OE2 GLU A 48 2.119 -16.917 -4.918 1.00 11.25 O ATOM 0 H GLU A 48 3.151 -17.737 -1.949 1.00 70.52 H new ATOM 0 HA GLU A 48 0.876 -16.000 -1.759 1.00 22.33 H new ATOM 0 HB2 GLU A 48 1.236 -19.036 -1.680 1.00 20.21 H new ATOM 0 HB3 GLU A 48 -0.333 -18.261 -1.591 1.00 20.21 H new ATOM 0 HG2 GLU A 48 0.164 -19.099 -3.864 1.00 72.12 H new ATOM 0 HG3 GLU A 48 -0.099 -17.367 -3.846 1.00 72.12 H new ATOM 417 N MET A 49 0.682 -15.768 0.720 1.00 1.42 N ATOM 418 CA MET A 49 0.301 -15.646 2.132 1.00 4.20 C ATOM 419 C MET A 49 -1.212 -15.428 2.251 1.00 24.55 C ATOM 420 O MET A 49 -1.872 -15.004 1.287 1.00 62.03 O ATOM 421 CB MET A 49 1.092 -14.502 2.827 1.00 64.04 C ATOM 422 CG MET A 49 2.619 -14.715 2.853 1.00 73.44 C ATOM 423 SD MET A 49 3.447 -13.831 4.195 1.00 10.30 S ATOM 424 CE MET A 49 2.949 -12.143 3.876 1.00 33.22 C ATOM 0 H MET A 49 0.600 -14.897 0.196 1.00 1.42 H new ATOM 0 HA MET A 49 0.556 -16.574 2.643 1.00 4.20 H new ATOM 0 HB2 MET A 49 0.876 -13.564 2.316 1.00 64.04 H new ATOM 0 HB3 MET A 49 0.733 -14.397 3.851 1.00 64.04 H new ATOM 0 HG2 MET A 49 2.828 -15.781 2.947 1.00 73.44 H new ATOM 0 HG3 MET A 49 3.039 -14.391 1.901 1.00 73.44 H new ATOM 0 HE1 MET A 49 3.827 -11.498 3.879 1.00 33.22 H new ATOM 0 HE2 MET A 49 2.460 -12.086 2.904 1.00 33.22 H new ATOM 0 HE3 MET A 49 2.256 -11.816 4.651 1.00 33.22 H new ATOM 434 N SER A 50 -1.737 -15.746 3.446 1.00 55.13 N ATOM 435 CA SER A 50 -3.169 -15.604 3.791 1.00 34.44 C ATOM 436 C SER A 50 -3.623 -14.130 3.601 1.00 54.23 C ATOM 437 O SER A 50 -2.813 -13.235 3.805 1.00 14.32 O ATOM 438 CB SER A 50 -3.378 -16.088 5.251 1.00 41.22 C ATOM 439 OG SER A 50 -2.835 -17.389 5.447 1.00 42.52 O ATOM 0 H SER A 50 -1.174 -16.114 4.213 1.00 55.13 H new ATOM 0 HA SER A 50 -3.781 -16.216 3.129 1.00 34.44 H new ATOM 0 HB2 SER A 50 -2.906 -15.387 5.940 1.00 41.22 H new ATOM 0 HB3 SER A 50 -4.443 -16.097 5.485 1.00 41.22 H new ATOM 0 HG SER A 50 -2.980 -17.667 6.375 1.00 42.52 H new ATOM 445 N PRO A 51 -4.912 -13.856 3.195 1.00 71.33 N ATOM 446 CA PRO A 51 -5.357 -12.501 2.734 1.00 63.30 C ATOM 447 C PRO A 51 -5.061 -11.351 3.739 1.00 0.21 C ATOM 448 O PRO A 51 -4.329 -10.404 3.399 1.00 0.10 O ATOM 449 CB PRO A 51 -6.883 -12.679 2.479 1.00 60.23 C ATOM 450 CG PRO A 51 -7.260 -13.946 3.185 1.00 54.30 C ATOM 451 CD PRO A 51 -6.034 -14.828 3.137 1.00 42.32 C ATOM 0 HA PRO A 51 -4.804 -12.188 1.848 1.00 63.30 H new ATOM 0 HB2 PRO A 51 -7.447 -11.831 2.866 1.00 60.23 H new ATOM 0 HB3 PRO A 51 -7.098 -12.745 1.412 1.00 60.23 H new ATOM 0 HG2 PRO A 51 -7.557 -13.746 4.214 1.00 54.30 H new ATOM 0 HG3 PRO A 51 -8.107 -14.428 2.697 1.00 54.30 H new ATOM 0 HD2 PRO A 51 -6.007 -15.525 3.975 1.00 42.32 H new ATOM 0 HD3 PRO A 51 -6.003 -15.425 2.225 1.00 42.32 H new ATOM 459 N LEU A 52 -5.601 -11.451 4.975 1.00 54.04 N ATOM 460 CA LEU A 52 -5.393 -10.422 6.026 1.00 25.44 C ATOM 461 C LEU A 52 -3.925 -10.412 6.480 1.00 11.35 C ATOM 462 O LEU A 52 -3.375 -9.354 6.746 1.00 2.55 O ATOM 463 CB LEU A 52 -6.320 -10.629 7.267 1.00 24.51 C ATOM 464 CG LEU A 52 -7.862 -10.426 7.075 1.00 54.30 C ATOM 465 CD1 LEU A 52 -8.187 -9.070 6.402 1.00 24.30 C ATOM 466 CD2 LEU A 52 -8.513 -11.609 6.329 1.00 25.30 C ATOM 0 H LEU A 52 -6.185 -12.233 5.272 1.00 54.04 H new ATOM 0 HA LEU A 52 -5.653 -9.463 5.578 1.00 25.44 H new ATOM 0 HB2 LEU A 52 -6.160 -11.641 7.638 1.00 24.51 H new ATOM 0 HB3 LEU A 52 -5.988 -9.946 8.049 1.00 24.51 H new ATOM 0 HG LEU A 52 -8.303 -10.400 8.072 1.00 54.30 H new ATOM 0 HD11 LEU A 52 -9.266 -8.970 6.288 1.00 24.30 H new ATOM 0 HD12 LEU A 52 -7.811 -8.257 7.022 1.00 24.30 H new ATOM 0 HD13 LEU A 52 -7.713 -9.028 5.421 1.00 24.30 H new ATOM 0 HD21 LEU A 52 -9.582 -11.426 6.218 1.00 25.30 H new ATOM 0 HD22 LEU A 52 -8.059 -11.712 5.344 1.00 25.30 H new ATOM 0 HD23 LEU A 52 -8.359 -12.526 6.897 1.00 25.30 H new ATOM 478 N ASP A 53 -3.311 -11.605 6.535 1.00 43.45 N ATOM 479 CA ASP A 53 -1.900 -11.783 6.951 1.00 2.02 C ATOM 480 C ASP A 53 -0.938 -10.994 6.043 1.00 21.44 C ATOM 481 O ASP A 53 -0.014 -10.315 6.522 1.00 41.03 O ATOM 482 CB ASP A 53 -1.556 -13.287 6.920 1.00 42.55 C ATOM 483 CG ASP A 53 -0.096 -13.594 7.283 1.00 11.51 C ATOM 484 OD1 ASP A 53 0.213 -13.729 8.488 1.00 75.53 O ATOM 485 OD2 ASP A 53 0.752 -13.711 6.374 1.00 21.01 O ATOM 0 H ASP A 53 -3.776 -12.480 6.292 1.00 43.45 H new ATOM 0 HA ASP A 53 -1.781 -11.394 7.962 1.00 2.02 H new ATOM 0 HB2 ASP A 53 -2.212 -13.815 7.612 1.00 42.55 H new ATOM 0 HB3 ASP A 53 -1.763 -13.678 5.924 1.00 42.55 H new ATOM 490 N ALA A 54 -1.192 -11.096 4.727 1.00 12.23 N ATOM 491 CA ALA A 54 -0.421 -10.404 3.683 1.00 53.11 C ATOM 492 C ALA A 54 -0.588 -8.893 3.843 1.00 4.03 C ATOM 493 O ALA A 54 0.386 -8.152 3.806 1.00 1.32 O ATOM 494 CB ALA A 54 -0.864 -10.871 2.278 1.00 44.32 C ATOM 0 H ALA A 54 -1.949 -11.669 4.355 1.00 12.23 H new ATOM 0 HA ALA A 54 0.635 -10.652 3.792 1.00 53.11 H new ATOM 0 HB1 ALA A 54 -0.282 -10.347 1.520 1.00 44.32 H new ATOM 0 HB2 ALA A 54 -0.701 -11.945 2.183 1.00 44.32 H new ATOM 0 HB3 ALA A 54 -1.922 -10.651 2.138 1.00 44.32 H new ATOM 500 N ARG A 55 -1.845 -8.478 4.090 1.00 50.01 N ATOM 501 CA ARG A 55 -2.219 -7.070 4.323 1.00 0.14 C ATOM 502 C ARG A 55 -1.457 -6.468 5.522 1.00 11.21 C ATOM 503 O ARG A 55 -0.964 -5.345 5.437 1.00 71.35 O ATOM 504 CB ARG A 55 -3.753 -6.961 4.548 1.00 13.44 C ATOM 505 CG ARG A 55 -4.603 -7.161 3.277 1.00 31.20 C ATOM 506 CD ARG A 55 -6.114 -7.164 3.573 1.00 62.30 C ATOM 507 NE ARG A 55 -6.546 -5.949 4.293 1.00 53.22 N ATOM 508 CZ ARG A 55 -7.821 -5.584 4.511 1.00 44.13 C ATOM 509 NH1 ARG A 55 -8.823 -6.322 4.070 1.00 74.11 N ATOM 510 NH2 ARG A 55 -8.076 -4.479 5.179 1.00 70.22 N ATOM 0 H ARG A 55 -2.638 -9.118 4.134 1.00 50.01 H new ATOM 0 HA ARG A 55 -1.941 -6.498 3.438 1.00 0.14 H new ATOM 0 HB2 ARG A 55 -4.052 -7.702 5.290 1.00 13.44 H new ATOM 0 HB3 ARG A 55 -3.977 -5.981 4.969 1.00 13.44 H new ATOM 0 HG2 ARG A 55 -4.377 -6.368 2.564 1.00 31.20 H new ATOM 0 HG3 ARG A 55 -4.327 -8.103 2.804 1.00 31.20 H new ATOM 0 HD2 ARG A 55 -6.665 -7.244 2.636 1.00 62.30 H new ATOM 0 HD3 ARG A 55 -6.364 -8.044 4.166 1.00 62.30 H new ATOM 0 HE ARG A 55 -5.816 -5.336 4.655 1.00 53.22 H new ATOM 0 HH11 ARG A 55 -8.635 -7.183 3.556 1.00 74.11 H new ATOM 0 HH12 ARG A 55 -9.785 -6.032 4.243 1.00 74.11 H new ATOM 0 HH21 ARG A 55 -7.308 -3.905 5.528 1.00 70.22 H new ATOM 0 HH22 ARG A 55 -9.041 -4.196 5.348 1.00 70.22 H new ATOM 524 N GLU A 56 -1.352 -7.243 6.617 1.00 61.35 N ATOM 525 CA GLU A 56 -0.647 -6.827 7.849 1.00 15.45 C ATOM 526 C GLU A 56 0.851 -6.628 7.570 1.00 40.53 C ATOM 527 O GLU A 56 1.455 -5.635 8.003 1.00 55.42 O ATOM 528 CB GLU A 56 -0.844 -7.893 8.961 1.00 12.33 C ATOM 529 CG GLU A 56 -2.307 -8.088 9.405 1.00 1.53 C ATOM 530 CD GLU A 56 -2.486 -9.216 10.435 1.00 71.52 C ATOM 531 OE1 GLU A 56 -2.321 -8.963 11.650 1.00 62.11 O ATOM 532 OE2 GLU A 56 -2.785 -10.369 10.037 1.00 12.22 O ATOM 0 H GLU A 56 -1.754 -8.179 6.675 1.00 61.35 H new ATOM 0 HA GLU A 56 -1.067 -5.879 8.186 1.00 15.45 H new ATOM 0 HB2 GLU A 56 -0.455 -8.847 8.606 1.00 12.33 H new ATOM 0 HB3 GLU A 56 -0.249 -7.609 9.829 1.00 12.33 H new ATOM 0 HG2 GLU A 56 -2.678 -7.155 9.830 1.00 1.53 H new ATOM 0 HG3 GLU A 56 -2.919 -8.305 8.530 1.00 1.53 H new ATOM 539 N ASP A 57 1.422 -7.574 6.813 1.00 15.44 N ATOM 540 CA ASP A 57 2.852 -7.572 6.451 1.00 72.52 C ATOM 541 C ASP A 57 3.176 -6.399 5.501 1.00 42.22 C ATOM 542 O ASP A 57 4.246 -5.791 5.589 1.00 4.52 O ATOM 543 CB ASP A 57 3.219 -8.924 5.802 1.00 64.23 C ATOM 544 CG ASP A 57 4.724 -9.098 5.532 1.00 4.42 C ATOM 545 OD1 ASP A 57 5.524 -9.039 6.497 1.00 43.01 O ATOM 546 OD2 ASP A 57 5.119 -9.343 4.372 1.00 10.52 O ATOM 0 H ASP A 57 0.906 -8.367 6.431 1.00 15.44 H new ATOM 0 HA ASP A 57 3.448 -7.438 7.354 1.00 72.52 H new ATOM 0 HB2 ASP A 57 2.881 -9.731 6.451 1.00 64.23 H new ATOM 0 HB3 ASP A 57 2.677 -9.023 4.861 1.00 64.23 H new ATOM 551 N LEU A 58 2.214 -6.079 4.618 1.00 40.21 N ATOM 552 CA LEU A 58 2.318 -4.958 3.664 1.00 3.42 C ATOM 553 C LEU A 58 2.229 -3.600 4.397 1.00 21.40 C ATOM 554 O LEU A 58 2.953 -2.661 4.048 1.00 61.00 O ATOM 555 CB LEU A 58 1.227 -5.081 2.565 1.00 24.34 C ATOM 556 CG LEU A 58 1.396 -6.275 1.562 1.00 60.43 C ATOM 557 CD1 LEU A 58 0.147 -6.449 0.667 1.00 35.45 C ATOM 558 CD2 LEU A 58 2.681 -6.127 0.703 1.00 14.51 C ATOM 0 H LEU A 58 1.336 -6.594 4.545 1.00 40.21 H new ATOM 0 HA LEU A 58 3.293 -5.005 3.179 1.00 3.42 H new ATOM 0 HB2 LEU A 58 0.257 -5.176 3.053 1.00 24.34 H new ATOM 0 HB3 LEU A 58 1.207 -4.153 1.994 1.00 24.34 H new ATOM 0 HG LEU A 58 1.503 -7.180 2.161 1.00 60.43 H new ATOM 0 HD11 LEU A 58 0.301 -7.286 -0.015 1.00 35.45 H new ATOM 0 HD12 LEU A 58 -0.724 -6.646 1.292 1.00 35.45 H new ATOM 0 HD13 LEU A 58 -0.018 -5.538 0.092 1.00 35.45 H new ATOM 0 HD21 LEU A 58 2.762 -6.973 0.021 1.00 14.51 H new ATOM 0 HD22 LEU A 58 2.630 -5.202 0.129 1.00 14.51 H new ATOM 0 HD23 LEU A 58 3.554 -6.102 1.355 1.00 14.51 H new ATOM 570 N ILE A 59 1.343 -3.512 5.418 1.00 51.32 N ATOM 571 CA ILE A 59 1.259 -2.332 6.318 1.00 43.23 C ATOM 572 C ILE A 59 2.591 -2.153 7.069 1.00 11.13 C ATOM 573 O ILE A 59 3.081 -1.032 7.202 1.00 43.15 O ATOM 574 CB ILE A 59 0.072 -2.452 7.365 1.00 14.32 C ATOM 575 CG1 ILE A 59 -1.312 -2.411 6.644 1.00 51.02 C ATOM 576 CG2 ILE A 59 0.145 -1.357 8.474 1.00 63.41 C ATOM 577 CD1 ILE A 59 -2.516 -2.623 7.551 1.00 50.13 C ATOM 0 H ILE A 59 0.672 -4.247 5.641 1.00 51.32 H new ATOM 0 HA ILE A 59 1.058 -1.462 5.692 1.00 43.23 H new ATOM 0 HB ILE A 59 0.183 -3.418 7.858 1.00 14.32 H new ATOM 0 HG12 ILE A 59 -1.417 -1.447 6.145 1.00 51.02 H new ATOM 0 HG13 ILE A 59 -1.323 -3.175 5.867 1.00 51.02 H new ATOM 0 HG21 ILE A 59 -0.689 -1.483 9.165 1.00 63.41 H new ATOM 0 HG22 ILE A 59 1.085 -1.452 9.018 1.00 63.41 H new ATOM 0 HG23 ILE A 59 0.090 -0.370 8.015 1.00 63.41 H new ATOM 0 HD11 ILE A 59 -3.430 -2.577 6.959 1.00 50.13 H new ATOM 0 HD12 ILE A 59 -2.443 -3.599 8.031 1.00 50.13 H new ATOM 0 HD13 ILE A 59 -2.538 -1.845 8.314 1.00 50.13 H new ATOM 589 N LYS A 60 3.158 -3.282 7.535 1.00 43.51 N ATOM 590 CA LYS A 60 4.423 -3.305 8.295 1.00 54.41 C ATOM 591 C LYS A 60 5.592 -2.751 7.448 1.00 72.20 C ATOM 592 O LYS A 60 6.329 -1.864 7.902 1.00 11.12 O ATOM 593 CB LYS A 60 4.725 -4.754 8.766 1.00 3.15 C ATOM 594 CG LYS A 60 5.981 -4.891 9.650 1.00 30.42 C ATOM 595 CD LYS A 60 6.294 -6.359 10.023 1.00 21.42 C ATOM 596 CE LYS A 60 7.579 -6.485 10.860 1.00 32.03 C ATOM 597 NZ LYS A 60 7.879 -7.890 11.216 1.00 44.30 N ATOM 0 H LYS A 60 2.751 -4.207 7.395 1.00 43.51 H new ATOM 0 HA LYS A 60 4.316 -2.662 9.169 1.00 54.41 H new ATOM 0 HB2 LYS A 60 3.864 -5.129 9.319 1.00 3.15 H new ATOM 0 HB3 LYS A 60 4.842 -5.390 7.889 1.00 3.15 H new ATOM 0 HG2 LYS A 60 6.836 -4.464 9.127 1.00 30.42 H new ATOM 0 HG3 LYS A 60 5.843 -4.311 10.562 1.00 30.42 H new ATOM 0 HD2 LYS A 60 5.456 -6.777 10.582 1.00 21.42 H new ATOM 0 HD3 LYS A 60 6.396 -6.950 9.113 1.00 21.42 H new ATOM 0 HE2 LYS A 60 8.417 -6.067 10.302 1.00 32.03 H new ATOM 0 HE3 LYS A 60 7.477 -5.895 11.771 1.00 32.03 H new ATOM 0 HZ1 LYS A 60 8.753 -7.926 11.779 1.00 44.30 H new ATOM 0 HZ2 LYS A 60 7.092 -8.283 11.771 1.00 44.30 H new ATOM 0 HZ3 LYS A 60 8.003 -8.449 10.348 1.00 44.30 H new ATOM 611 N LYS A 61 5.726 -3.267 6.203 1.00 40.25 N ATOM 612 CA LYS A 61 6.759 -2.805 5.245 1.00 11.45 C ATOM 613 C LYS A 61 6.582 -1.310 4.952 1.00 25.33 C ATOM 614 O LYS A 61 7.521 -0.527 5.084 1.00 71.33 O ATOM 615 CB LYS A 61 6.706 -3.599 3.907 1.00 50.14 C ATOM 616 CG LYS A 61 6.981 -5.107 4.022 1.00 33.11 C ATOM 617 CD LYS A 61 6.989 -5.813 2.640 1.00 15.05 C ATOM 618 CE LYS A 61 7.138 -7.338 2.752 1.00 51.43 C ATOM 619 NZ LYS A 61 8.344 -7.739 3.515 1.00 21.15 N ATOM 0 H LYS A 61 5.128 -4.008 5.837 1.00 40.25 H new ATOM 0 HA LYS A 61 7.730 -2.981 5.709 1.00 11.45 H new ATOM 0 HB2 LYS A 61 5.721 -3.460 3.461 1.00 50.14 H new ATOM 0 HB3 LYS A 61 7.432 -3.166 3.219 1.00 50.14 H new ATOM 0 HG2 LYS A 61 7.942 -5.262 4.512 1.00 33.11 H new ATOM 0 HG3 LYS A 61 6.222 -5.565 4.657 1.00 33.11 H new ATOM 0 HD2 LYS A 61 6.064 -5.581 2.113 1.00 15.05 H new ATOM 0 HD3 LYS A 61 7.807 -5.416 2.039 1.00 15.05 H new ATOM 0 HE2 LYS A 61 6.253 -7.751 3.236 1.00 51.43 H new ATOM 0 HE3 LYS A 61 7.185 -7.769 1.752 1.00 51.43 H new ATOM 0 HZ1 LYS A 61 8.434 -8.775 3.503 1.00 21.15 H new ATOM 0 HZ2 LYS A 61 9.187 -7.313 3.080 1.00 21.15 H new ATOM 0 HZ3 LYS A 61 8.258 -7.410 4.498 1.00 21.15 H new ATOM 633 N ALA A 62 5.339 -0.937 4.598 1.00 42.50 N ATOM 634 CA ALA A 62 4.973 0.448 4.263 1.00 42.01 C ATOM 635 C ALA A 62 5.205 1.410 5.444 1.00 41.43 C ATOM 636 O ALA A 62 5.549 2.566 5.238 1.00 14.12 O ATOM 637 CB ALA A 62 3.516 0.508 3.810 1.00 75.30 C ATOM 0 H ALA A 62 4.559 -1.591 4.537 1.00 42.50 H new ATOM 0 HA ALA A 62 5.621 0.772 3.449 1.00 42.01 H new ATOM 0 HB1 ALA A 62 3.254 1.537 3.564 1.00 75.30 H new ATOM 0 HB2 ALA A 62 3.382 -0.121 2.930 1.00 75.30 H new ATOM 0 HB3 ALA A 62 2.870 0.151 4.612 1.00 75.30 H new ATOM 643 N ASP A 63 5.041 0.906 6.678 1.00 74.23 N ATOM 644 CA ASP A 63 5.280 1.691 7.902 1.00 64.20 C ATOM 645 C ASP A 63 6.793 1.942 8.058 1.00 55.43 C ATOM 646 O ASP A 63 7.224 3.069 8.320 1.00 52.53 O ATOM 647 CB ASP A 63 4.702 0.956 9.139 1.00 33.11 C ATOM 648 CG ASP A 63 4.736 1.804 10.425 1.00 52.33 C ATOM 649 OD1 ASP A 63 3.872 2.694 10.582 1.00 41.01 O ATOM 650 OD2 ASP A 63 5.614 1.579 11.289 1.00 64.23 O ATOM 0 H ASP A 63 4.740 -0.052 6.856 1.00 74.23 H new ATOM 0 HA ASP A 63 4.772 2.652 7.824 1.00 64.20 H new ATOM 0 HB2 ASP A 63 3.672 0.665 8.931 1.00 33.11 H new ATOM 0 HB3 ASP A 63 5.266 0.038 9.303 1.00 33.11 H new ATOM 655 N GLU A 64 7.594 0.880 7.829 1.00 24.23 N ATOM 656 CA GLU A 64 9.077 0.971 7.780 1.00 53.01 C ATOM 657 C GLU A 64 9.552 1.911 6.640 1.00 21.35 C ATOM 658 O GLU A 64 10.638 2.500 6.724 1.00 74.51 O ATOM 659 CB GLU A 64 9.693 -0.438 7.587 1.00 63.44 C ATOM 660 CG GLU A 64 9.445 -1.431 8.741 1.00 50.24 C ATOM 661 CD GLU A 64 10.123 -1.015 10.055 1.00 43.42 C ATOM 662 OE1 GLU A 64 11.371 -1.030 10.115 1.00 72.13 O ATOM 663 OE2 GLU A 64 9.424 -0.668 11.030 1.00 4.31 O ATOM 0 H GLU A 64 7.237 -0.063 7.673 1.00 24.23 H new ATOM 0 HA GLU A 64 9.415 1.390 8.728 1.00 53.01 H new ATOM 0 HB2 GLU A 64 9.294 -0.868 6.668 1.00 63.44 H new ATOM 0 HB3 GLU A 64 10.769 -0.330 7.448 1.00 63.44 H new ATOM 0 HG2 GLU A 64 8.372 -1.524 8.907 1.00 50.24 H new ATOM 0 HG3 GLU A 64 9.809 -2.416 8.448 1.00 50.24 H new ATOM 670 N LYS A 65 8.736 2.019 5.574 1.00 11.43 N ATOM 671 CA LYS A 65 8.999 2.926 4.429 1.00 25.23 C ATOM 672 C LYS A 65 8.399 4.339 4.655 1.00 45.14 C ATOM 673 O LYS A 65 8.647 5.246 3.849 1.00 62.04 O ATOM 674 CB LYS A 65 8.419 2.316 3.120 1.00 64.20 C ATOM 675 CG LYS A 65 8.982 0.925 2.741 1.00 64.44 C ATOM 676 CD LYS A 65 10.507 0.911 2.490 1.00 4.35 C ATOM 677 CE LYS A 65 10.936 1.722 1.249 1.00 55.31 C ATOM 678 NZ LYS A 65 12.388 1.585 0.982 1.00 22.11 N ATOM 0 H LYS A 65 7.874 1.482 5.478 1.00 11.43 H new ATOM 0 HA LYS A 65 10.080 3.033 4.341 1.00 25.23 H new ATOM 0 HB2 LYS A 65 7.337 2.238 3.222 1.00 64.20 H new ATOM 0 HB3 LYS A 65 8.613 3.006 2.299 1.00 64.20 H new ATOM 0 HG2 LYS A 65 8.749 0.220 3.539 1.00 64.44 H new ATOM 0 HG3 LYS A 65 8.473 0.571 1.845 1.00 64.44 H new ATOM 0 HD2 LYS A 65 11.015 1.310 3.368 1.00 4.35 H new ATOM 0 HD3 LYS A 65 10.838 -0.121 2.372 1.00 4.35 H new ATOM 0 HE2 LYS A 65 10.372 1.383 0.380 1.00 55.31 H new ATOM 0 HE3 LYS A 65 10.691 2.773 1.398 1.00 55.31 H new ATOM 0 HZ1 LYS A 65 12.641 2.143 0.141 1.00 22.11 H new ATOM 0 HZ2 LYS A 65 12.926 1.931 1.802 1.00 22.11 H new ATOM 0 HZ3 LYS A 65 12.617 0.584 0.815 1.00 22.11 H new ATOM 692 N GLY A 66 7.595 4.510 5.731 1.00 22.21 N ATOM 693 CA GLY A 66 6.966 5.809 6.049 1.00 3.21 C ATOM 694 C GLY A 66 5.688 6.108 5.249 1.00 34.42 C ATOM 695 O GLY A 66 5.093 7.183 5.410 1.00 70.45 O ATOM 0 H GLY A 66 7.369 3.765 6.390 1.00 22.21 H new ATOM 0 HA2 GLY A 66 6.728 5.833 7.113 1.00 3.21 H new ATOM 0 HA3 GLY A 66 7.689 6.604 5.866 1.00 3.21 H new ATOM 699 N ALA A 67 5.268 5.153 4.395 1.00 64.51 N ATOM 700 CA ALA A 67 4.058 5.270 3.558 1.00 43.01 C ATOM 701 C ALA A 67 2.776 5.291 4.403 1.00 42.42 C ATOM 702 O ALA A 67 2.668 4.581 5.409 1.00 61.50 O ATOM 703 CB ALA A 67 4.002 4.121 2.548 1.00 32.24 C ATOM 0 H ALA A 67 5.764 4.271 4.266 1.00 64.51 H new ATOM 0 HA ALA A 67 4.118 6.219 3.026 1.00 43.01 H new ATOM 0 HB1 ALA A 67 3.105 4.218 1.936 1.00 32.24 H new ATOM 0 HB2 ALA A 67 4.884 4.156 1.908 1.00 32.24 H new ATOM 0 HB3 ALA A 67 3.977 3.170 3.080 1.00 32.24 H new ATOM 709 N ASP A 68 1.811 6.105 3.958 1.00 70.41 N ATOM 710 CA ASP A 68 0.502 6.252 4.612 1.00 41.44 C ATOM 711 C ASP A 68 -0.492 5.235 4.034 1.00 34.23 C ATOM 712 O ASP A 68 -1.389 4.762 4.736 1.00 74.40 O ATOM 713 CB ASP A 68 -0.028 7.698 4.414 1.00 22.42 C ATOM 714 CG ASP A 68 0.868 8.758 5.079 1.00 51.03 C ATOM 715 OD1 ASP A 68 0.687 9.041 6.283 1.00 33.11 O ATOM 716 OD2 ASP A 68 1.772 9.305 4.415 1.00 10.11 O ATOM 0 H ASP A 68 1.916 6.686 3.126 1.00 70.41 H new ATOM 0 HA ASP A 68 0.613 6.062 5.680 1.00 41.44 H new ATOM 0 HB2 ASP A 68 -0.103 7.910 3.347 1.00 22.42 H new ATOM 0 HB3 ASP A 68 -1.035 7.770 4.825 1.00 22.42 H new ATOM 721 N VAL A 69 -0.302 4.892 2.742 1.00 45.24 N ATOM 722 CA VAL A 69 -1.227 4.045 1.964 1.00 75.22 C ATOM 723 C VAL A 69 -0.474 2.872 1.297 1.00 41.33 C ATOM 724 O VAL A 69 0.657 3.033 0.813 1.00 11.34 O ATOM 725 CB VAL A 69 -1.977 4.916 0.874 1.00 2.40 C ATOM 726 CG1 VAL A 69 -2.770 4.049 -0.137 1.00 11.13 C ATOM 727 CG2 VAL A 69 -2.903 5.958 1.545 1.00 32.01 C ATOM 0 H VAL A 69 0.508 5.200 2.205 1.00 45.24 H new ATOM 0 HA VAL A 69 -1.965 3.625 2.647 1.00 75.22 H new ATOM 0 HB VAL A 69 -1.209 5.442 0.307 1.00 2.40 H new ATOM 0 HG11 VAL A 69 -3.265 4.696 -0.862 1.00 11.13 H new ATOM 0 HG12 VAL A 69 -2.086 3.379 -0.657 1.00 11.13 H new ATOM 0 HG13 VAL A 69 -3.518 3.462 0.396 1.00 11.13 H new ATOM 0 HG21 VAL A 69 -3.407 6.544 0.777 1.00 32.01 H new ATOM 0 HG22 VAL A 69 -3.646 5.445 2.156 1.00 32.01 H new ATOM 0 HG23 VAL A 69 -2.309 6.620 2.175 1.00 32.01 H new ATOM 737 N VAL A 70 -1.138 1.696 1.291 1.00 71.31 N ATOM 738 CA VAL A 70 -0.662 0.454 0.661 1.00 75.41 C ATOM 739 C VAL A 70 -1.705 0.044 -0.403 1.00 51.05 C ATOM 740 O VAL A 70 -2.826 -0.331 -0.052 1.00 71.42 O ATOM 741 CB VAL A 70 -0.509 -0.716 1.712 1.00 75.42 C ATOM 742 CG1 VAL A 70 0.261 -1.904 1.102 1.00 1.21 C ATOM 743 CG2 VAL A 70 0.144 -0.238 3.029 1.00 3.12 C ATOM 0 H VAL A 70 -2.048 1.586 1.739 1.00 71.31 H new ATOM 0 HA VAL A 70 0.319 0.630 0.221 1.00 75.41 H new ATOM 0 HB VAL A 70 -1.513 -1.056 1.966 1.00 75.42 H new ATOM 0 HG11 VAL A 70 0.354 -2.697 1.844 1.00 1.21 H new ATOM 0 HG12 VAL A 70 -0.280 -2.281 0.234 1.00 1.21 H new ATOM 0 HG13 VAL A 70 1.254 -1.575 0.796 1.00 1.21 H new ATOM 0 HG21 VAL A 70 0.228 -1.077 3.719 1.00 3.12 H new ATOM 0 HG22 VAL A 70 1.137 0.160 2.819 1.00 3.12 H new ATOM 0 HG23 VAL A 70 -0.472 0.541 3.478 1.00 3.12 H new ATOM 753 N VAL A 71 -1.331 0.123 -1.684 1.00 15.14 N ATOM 754 CA VAL A 71 -2.265 -0.032 -2.819 1.00 73.12 C ATOM 755 C VAL A 71 -2.173 -1.448 -3.400 1.00 13.31 C ATOM 756 O VAL A 71 -1.200 -1.772 -4.094 1.00 54.44 O ATOM 757 CB VAL A 71 -1.963 1.033 -3.937 1.00 73.54 C ATOM 758 CG1 VAL A 71 -2.966 0.942 -5.113 1.00 5.01 C ATOM 759 CG2 VAL A 71 -1.938 2.449 -3.329 1.00 45.30 C ATOM 0 H VAL A 71 -0.368 0.297 -1.971 1.00 15.14 H new ATOM 0 HA VAL A 71 -3.278 0.130 -2.450 1.00 73.12 H new ATOM 0 HB VAL A 71 -0.978 0.814 -4.350 1.00 73.54 H new ATOM 0 HG11 VAL A 71 -2.719 1.696 -5.861 1.00 5.01 H new ATOM 0 HG12 VAL A 71 -2.909 -0.049 -5.564 1.00 5.01 H new ATOM 0 HG13 VAL A 71 -3.977 1.115 -4.743 1.00 5.01 H new ATOM 0 HG21 VAL A 71 -1.728 3.178 -4.112 1.00 45.30 H new ATOM 0 HG22 VAL A 71 -2.906 2.669 -2.879 1.00 45.30 H new ATOM 0 HG23 VAL A 71 -1.162 2.503 -2.565 1.00 45.30 H new ATOM 769 N LEU A 72 -3.194 -2.280 -3.101 1.00 41.21 N ATOM 770 CA LEU A 72 -3.274 -3.670 -3.579 1.00 31.54 C ATOM 771 C LEU A 72 -3.484 -3.709 -5.109 1.00 32.50 C ATOM 772 O LEU A 72 -4.618 -3.596 -5.605 1.00 22.54 O ATOM 773 CB LEU A 72 -4.411 -4.455 -2.857 1.00 64.43 C ATOM 774 CG LEU A 72 -4.350 -4.511 -1.295 1.00 34.31 C ATOM 775 CD1 LEU A 72 -5.472 -5.420 -0.725 1.00 73.11 C ATOM 776 CD2 LEU A 72 -2.953 -4.961 -0.791 1.00 64.44 C ATOM 0 H LEU A 72 -3.985 -2.003 -2.520 1.00 41.21 H new ATOM 0 HA LEU A 72 -2.327 -4.155 -3.342 1.00 31.54 H new ATOM 0 HB2 LEU A 72 -5.365 -4.011 -3.144 1.00 64.43 H new ATOM 0 HB3 LEU A 72 -4.409 -5.478 -3.234 1.00 64.43 H new ATOM 0 HG LEU A 72 -4.517 -3.499 -0.926 1.00 34.31 H new ATOM 0 HD11 LEU A 72 -5.406 -5.441 0.363 1.00 73.11 H new ATOM 0 HD12 LEU A 72 -6.444 -5.027 -1.022 1.00 73.11 H new ATOM 0 HD13 LEU A 72 -5.354 -6.431 -1.115 1.00 73.11 H new ATOM 0 HD21 LEU A 72 -2.950 -4.987 0.299 1.00 64.44 H new ATOM 0 HD22 LEU A 72 -2.729 -5.955 -1.179 1.00 64.44 H new ATOM 0 HD23 LEU A 72 -2.197 -4.257 -1.139 1.00 64.44 H new ATOM 788 N THR A 73 -2.364 -3.818 -5.841 1.00 51.23 N ATOM 789 CA THR A 73 -2.350 -4.025 -7.303 1.00 20.40 C ATOM 790 C THR A 73 -2.126 -5.515 -7.635 1.00 24.11 C ATOM 791 O THR A 73 -2.073 -5.903 -8.806 1.00 25.01 O ATOM 792 CB THR A 73 -1.239 -3.153 -7.962 1.00 5.42 C ATOM 793 OG1 THR A 73 0.035 -3.469 -7.368 1.00 72.51 O ATOM 794 CG2 THR A 73 -1.542 -1.649 -7.804 1.00 31.02 C ATOM 0 H THR A 73 -1.431 -3.765 -5.432 1.00 51.23 H new ATOM 0 HA THR A 73 -3.317 -3.722 -7.704 1.00 20.40 H new ATOM 0 HB THR A 73 -1.211 -3.376 -9.028 1.00 5.42 H new ATOM 0 HG1 THR A 73 0.545 -2.644 -7.230 1.00 72.51 H new ATOM 0 HG21 THR A 73 -0.749 -1.067 -8.274 1.00 31.02 H new ATOM 0 HG22 THR A 73 -2.494 -1.417 -8.282 1.00 31.02 H new ATOM 0 HG23 THR A 73 -1.597 -1.398 -6.745 1.00 31.02 H new ATOM 939 N GLY A 83 2.026 -11.443 -3.855 1.00 1.51 N ATOM 940 CA GLY A 83 2.082 -10.215 -3.079 1.00 30.24 C ATOM 941 C GLY A 83 2.729 -9.089 -3.868 1.00 23.35 C ATOM 942 O GLY A 83 3.916 -9.159 -4.173 1.00 10.15 O ATOM 0 HA2 GLY A 83 1.074 -9.923 -2.785 1.00 30.24 H new ATOM 0 HA3 GLY A 83 2.644 -10.388 -2.161 1.00 30.24 H new ATOM 946 N THR A 84 1.922 -8.088 -4.247 1.00 44.22 N ATOM 947 CA THR A 84 2.379 -6.832 -4.874 1.00 64.22 C ATOM 948 C THR A 84 1.452 -5.695 -4.413 1.00 22.04 C ATOM 949 O THR A 84 0.218 -5.808 -4.503 1.00 10.54 O ATOM 950 CB THR A 84 2.410 -6.920 -6.457 1.00 41.22 C ATOM 951 OG1 THR A 84 1.378 -7.802 -6.926 1.00 14.11 O ATOM 952 CG2 THR A 84 3.772 -7.394 -6.998 1.00 0.01 C ATOM 0 H THR A 84 0.910 -8.126 -4.125 1.00 44.22 H new ATOM 0 HA THR A 84 3.405 -6.640 -4.559 1.00 64.22 H new ATOM 0 HB THR A 84 2.240 -5.910 -6.831 1.00 41.22 H new ATOM 0 HG1 THR A 84 1.406 -7.847 -7.905 1.00 14.11 H new ATOM 0 HG21 THR A 84 3.736 -7.436 -8.087 1.00 0.01 H new ATOM 0 HG22 THR A 84 4.550 -6.697 -6.687 1.00 0.01 H new ATOM 0 HG23 THR A 84 3.995 -8.385 -6.604 1.00 0.01 H new ATOM 960 N ALA A 85 2.051 -4.610 -3.905 1.00 14.32 N ATOM 961 CA ALA A 85 1.314 -3.448 -3.407 1.00 71.34 C ATOM 962 C ALA A 85 2.209 -2.211 -3.483 1.00 51.22 C ATOM 963 O ALA A 85 3.344 -2.248 -3.025 1.00 54.11 O ATOM 964 CB ALA A 85 0.826 -3.694 -1.969 1.00 23.45 C ATOM 0 H ALA A 85 3.064 -4.516 -3.829 1.00 14.32 H new ATOM 0 HA ALA A 85 0.434 -3.283 -4.028 1.00 71.34 H new ATOM 0 HB1 ALA A 85 0.280 -2.819 -1.615 1.00 23.45 H new ATOM 0 HB2 ALA A 85 0.169 -4.563 -1.952 1.00 23.45 H new ATOM 0 HB3 ALA A 85 1.683 -3.874 -1.320 1.00 23.45 H new ATOM 970 N ASP A 86 1.702 -1.124 -4.071 1.00 13.43 N ATOM 971 CA ASP A 86 2.479 0.121 -4.251 1.00 4.53 C ATOM 972 C ASP A 86 2.298 1.026 -3.040 1.00 61.52 C ATOM 973 O ASP A 86 1.174 1.265 -2.601 1.00 21.33 O ATOM 974 CB ASP A 86 2.043 0.855 -5.534 1.00 23.40 C ATOM 975 CG ASP A 86 2.278 0.016 -6.788 1.00 11.43 C ATOM 976 OD1 ASP A 86 1.472 -0.874 -7.059 1.00 14.44 O ATOM 977 OD2 ASP A 86 3.263 0.245 -7.505 1.00 4.10 O ATOM 0 H ASP A 86 0.751 -1.074 -4.435 1.00 13.43 H new ATOM 0 HA ASP A 86 3.533 -0.139 -4.347 1.00 4.53 H new ATOM 0 HB2 ASP A 86 0.986 1.110 -5.463 1.00 23.40 H new ATOM 0 HB3 ASP A 86 2.592 1.793 -5.618 1.00 23.40 H new ATOM 982 N ILE A 87 3.411 1.548 -2.518 1.00 20.55 N ATOM 983 CA ILE A 87 3.404 2.374 -1.305 1.00 34.14 C ATOM 984 C ILE A 87 3.381 3.873 -1.670 1.00 60.42 C ATOM 985 O ILE A 87 4.140 4.344 -2.542 1.00 20.45 O ATOM 986 CB ILE A 87 4.627 2.014 -0.378 1.00 62.33 C ATOM 987 CG1 ILE A 87 5.972 2.024 -1.173 1.00 3.00 C ATOM 988 CG2 ILE A 87 4.403 0.646 0.301 1.00 23.23 C ATOM 989 CD1 ILE A 87 7.216 1.715 -0.369 1.00 11.44 C ATOM 0 H ILE A 87 4.338 1.412 -2.921 1.00 20.55 H new ATOM 0 HA ILE A 87 2.496 2.160 -0.742 1.00 34.14 H new ATOM 0 HB ILE A 87 4.698 2.780 0.394 1.00 62.33 H new ATOM 0 HG12 ILE A 87 5.898 1.300 -1.984 1.00 3.00 H new ATOM 0 HG13 ILE A 87 6.093 3.005 -1.632 1.00 3.00 H new ATOM 0 HG21 ILE A 87 5.256 0.412 0.938 1.00 23.23 H new ATOM 0 HG22 ILE A 87 3.498 0.684 0.907 1.00 23.23 H new ATOM 0 HG23 ILE A 87 4.297 -0.126 -0.462 1.00 23.23 H new ATOM 0 HD11 ILE A 87 8.089 1.750 -1.021 1.00 11.44 H new ATOM 0 HD12 ILE A 87 7.328 2.452 0.426 1.00 11.44 H new ATOM 0 HD13 ILE A 87 7.129 0.720 0.068 1.00 11.44 H new ATOM 1001 N TYR A 88 2.482 4.607 -0.992 1.00 71.42 N ATOM 1002 CA TYR A 88 2.209 6.034 -1.245 1.00 65.05 C ATOM 1003 C TYR A 88 2.175 6.813 0.078 1.00 53.52 C ATOM 1004 O TYR A 88 1.762 6.276 1.110 1.00 2.50 O ATOM 1005 CB TYR A 88 0.852 6.225 -1.990 1.00 51.22 C ATOM 1006 CG TYR A 88 0.835 5.819 -3.481 1.00 63.14 C ATOM 1007 CD1 TYR A 88 0.803 4.482 -3.870 1.00 34.24 C ATOM 1008 CD2 TYR A 88 0.819 6.780 -4.503 1.00 3.34 C ATOM 1009 CE1 TYR A 88 0.756 4.120 -5.203 1.00 22.22 C ATOM 1010 CE2 TYR A 88 0.767 6.414 -5.836 1.00 13.11 C ATOM 1011 CZ TYR A 88 0.737 5.082 -6.180 1.00 61.32 C ATOM 1012 OH TYR A 88 0.689 4.708 -7.506 1.00 54.23 O ATOM 0 H TYR A 88 1.914 4.219 -0.239 1.00 71.42 H new ATOM 0 HA TYR A 88 3.011 6.417 -1.875 1.00 65.05 H new ATOM 0 HB2 TYR A 88 0.089 5.647 -1.468 1.00 51.22 H new ATOM 0 HB3 TYR A 88 0.564 7.274 -1.916 1.00 51.22 H new ATOM 0 HD1 TYR A 88 0.815 3.711 -3.113 1.00 34.24 H new ATOM 0 HD2 TYR A 88 0.848 7.828 -4.243 1.00 3.34 H new ATOM 0 HE1 TYR A 88 0.734 3.075 -5.476 1.00 22.22 H new ATOM 0 HE2 TYR A 88 0.750 7.172 -6.605 1.00 13.11 H new ATOM 0 HH TYR A 88 0.680 5.508 -8.072 1.00 54.23 H new ATOM 1022 N LYS A 89 2.605 8.080 0.029 1.00 25.13 N ATOM 1023 CA LYS A 89 2.522 9.016 1.173 1.00 10.24 C ATOM 1024 C LYS A 89 1.535 10.143 0.863 1.00 12.20 C ATOM 1025 O LYS A 89 1.382 10.526 -0.292 1.00 1.41 O ATOM 1026 CB LYS A 89 3.911 9.616 1.506 1.00 55.43 C ATOM 1027 CG LYS A 89 4.915 8.600 2.084 1.00 53.13 C ATOM 1028 CD LYS A 89 6.152 9.264 2.722 1.00 63.21 C ATOM 1029 CE LYS A 89 5.793 10.095 3.968 1.00 52.03 C ATOM 1030 NZ LYS A 89 6.981 10.731 4.574 1.00 13.10 N ATOM 0 H LYS A 89 3.023 8.493 -0.805 1.00 25.13 H new ATOM 0 HA LYS A 89 2.172 8.456 2.040 1.00 10.24 H new ATOM 0 HB2 LYS A 89 4.333 10.052 0.600 1.00 55.43 H new ATOM 0 HB3 LYS A 89 3.782 10.429 2.221 1.00 55.43 H new ATOM 0 HG2 LYS A 89 4.412 7.988 2.833 1.00 53.13 H new ATOM 0 HG3 LYS A 89 5.240 7.928 1.290 1.00 53.13 H new ATOM 0 HD2 LYS A 89 6.873 8.494 2.997 1.00 63.21 H new ATOM 0 HD3 LYS A 89 6.636 9.907 1.987 1.00 63.21 H new ATOM 0 HE2 LYS A 89 5.071 10.864 3.694 1.00 52.03 H new ATOM 0 HE3 LYS A 89 5.311 9.453 4.705 1.00 52.03 H new ATOM 0 HZ1 LYS A 89 6.693 11.280 5.409 1.00 13.10 H new ATOM 0 HZ2 LYS A 89 7.660 9.997 4.860 1.00 13.10 H new ATOM 0 HZ3 LYS A 89 7.427 11.365 3.880 1.00 13.10 H new ATOM 1044 N LYS A 90 0.887 10.697 1.902 1.00 35.44 N ATOM 1045 CA LYS A 90 -0.140 11.735 1.721 1.00 71.00 C ATOM 1046 C LYS A 90 0.511 13.116 1.515 1.00 63.22 C ATOM 1047 O LYS A 90 1.270 13.585 2.375 1.00 1.45 O ATOM 1048 CB LYS A 90 -1.131 11.768 2.920 1.00 2.34 C ATOM 1049 CG LYS A 90 -2.418 12.575 2.617 1.00 33.44 C ATOM 1050 CD LYS A 90 -3.436 12.577 3.779 1.00 33.12 C ATOM 1051 CE LYS A 90 -4.756 13.279 3.401 1.00 21.33 C ATOM 1052 NZ LYS A 90 -5.446 12.611 2.258 1.00 75.30 N ATOM 0 H LYS A 90 1.057 10.443 2.875 1.00 35.44 H new ATOM 0 HA LYS A 90 -0.710 11.485 0.826 1.00 71.00 H new ATOM 0 HB2 LYS A 90 -1.403 10.747 3.188 1.00 2.34 H new ATOM 0 HB3 LYS A 90 -0.631 12.202 3.786 1.00 2.34 H new ATOM 0 HG2 LYS A 90 -2.145 13.604 2.383 1.00 33.44 H new ATOM 0 HG3 LYS A 90 -2.895 12.162 1.728 1.00 33.44 H new ATOM 0 HD2 LYS A 90 -3.646 11.550 4.077 1.00 33.12 H new ATOM 0 HD3 LYS A 90 -2.997 13.076 4.643 1.00 33.12 H new ATOM 0 HE2 LYS A 90 -5.419 13.291 4.266 1.00 21.33 H new ATOM 0 HE3 LYS A 90 -4.551 14.318 3.142 1.00 21.33 H new ATOM 0 HZ1 LYS A 90 -6.471 12.771 2.330 1.00 75.30 H new ATOM 0 HZ2 LYS A 90 -5.096 13.007 1.362 1.00 75.30 H new ATOM 0 HZ3 LYS A 90 -5.252 11.590 2.285 1.00 75.30 H new ATOM 1066 N LYS A 91 0.209 13.746 0.361 1.00 54.44 N ATOM 1067 CA LYS A 91 0.677 15.104 0.034 1.00 43.15 C ATOM 1068 C LYS A 91 -0.072 16.127 0.897 1.00 64.44 C ATOM 1069 O LYS A 91 -1.289 16.294 0.751 1.00 14.13 O ATOM 1070 CB LYS A 91 0.460 15.423 -1.473 1.00 21.44 C ATOM 1071 CG LYS A 91 1.167 14.455 -2.447 1.00 4.14 C ATOM 1072 CD LYS A 91 1.010 14.890 -3.923 1.00 33.11 C ATOM 1073 CE LYS A 91 1.708 13.931 -4.901 1.00 44.03 C ATOM 1074 NZ LYS A 91 1.693 14.439 -6.290 1.00 35.31 N ATOM 0 H LYS A 91 -0.366 13.325 -0.369 1.00 54.44 H new ATOM 0 HA LYS A 91 1.745 15.160 0.242 1.00 43.15 H new ATOM 0 HB2 LYS A 91 -0.610 15.410 -1.682 1.00 21.44 H new ATOM 0 HB3 LYS A 91 0.811 16.436 -1.670 1.00 21.44 H new ATOM 0 HG2 LYS A 91 2.227 14.401 -2.197 1.00 4.14 H new ATOM 0 HG3 LYS A 91 0.758 13.453 -2.320 1.00 4.14 H new ATOM 0 HD2 LYS A 91 -0.050 14.947 -4.170 1.00 33.11 H new ATOM 0 HD3 LYS A 91 1.420 15.892 -4.048 1.00 33.11 H new ATOM 0 HE2 LYS A 91 2.739 13.778 -4.583 1.00 44.03 H new ATOM 0 HE3 LYS A 91 1.217 12.959 -4.866 1.00 44.03 H new ATOM 0 HZ1 LYS A 91 2.174 13.760 -6.913 1.00 35.31 H new ATOM 0 HZ2 LYS A 91 0.709 14.560 -6.605 1.00 35.31 H new ATOM 0 HZ3 LYS A 91 2.185 15.354 -6.330 1.00 35.31 H new