USER MOD reduce.3.24.130724 H: found=0, std=0, add=481, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 485 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 25 MET CE :methyl -177:sc= -0.0101 (180deg=-0.0482) USER MOD Single : A 26 LYS NZ :NH3+ 161:sc= -0.0323 (180deg=-0.32) USER MOD Single : A 27 LYS NZ :NH3+ -139:sc= 1.12 (180deg=0.165) USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ -120:sc= -0.143 (180deg=-0.148) USER MOD Single : A 35 SER OG : rot 69:sc= 0.256 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 39 LYS NZ :NH3+ -167:sc=-0.00747 (180deg=-0.209) USER MOD Single : A 42 THR OG1 : rot -81:sc= 0.734 USER MOD Single : A 44 SER OG : rot 180:sc= -0.735 USER MOD Single : A 45 THR OG1 : rot 119:sc= 0.0874 USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 49 MET CE :methyl -129:sc= -0.306 (180deg=-1.17) USER MOD Single : A 50 SER OG : rot 180:sc= 0 USER MOD Single : A 60 LYS NZ :NH3+ -157:sc= 0.441 (180deg=0.171) USER MOD Single : A 61 LYS NZ :NH3+ 175:sc= 0.122 (180deg=0.11) USER MOD Single : A 65 LYS NZ :NH3+ -178:sc= 0.353 (180deg=0.346) USER MOD Single : A 73 THR OG1 : rot -163:sc= 0.356 USER MOD Single : A 84 THR OG1 : rot 37:sc= 0.0411 USER MOD Single : A 88 TYR OH : rot 180:sc= 0 USER MOD Single : A 89 LYS NZ :NH3+ 169:sc= 1.54 (180deg=1) USER MOD Single : A 90 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 91 LYS NZ :NH3+ 166:sc= 0.934 (180deg=0.799) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 22 0.220 3.027 8.107 1.00 62.22 N ATOM 2 CA ALA A 22 -0.158 2.639 6.736 1.00 61.02 C ATOM 3 C ALA A 22 -1.470 1.826 6.755 1.00 75.34 C ATOM 4 O ALA A 22 -1.696 1.041 7.685 1.00 34.24 O ATOM 5 CB ALA A 22 0.988 1.856 6.082 1.00 4.54 C ATOM 0 HA ALA A 22 -0.335 3.534 6.139 1.00 61.02 H new ATOM 0 HB1 ALA A 22 0.703 1.572 5.069 1.00 4.54 H new ATOM 0 HB2 ALA A 22 1.881 2.480 6.046 1.00 4.54 H new ATOM 0 HB3 ALA A 22 1.195 0.959 6.666 1.00 4.54 H new ATOM 13 N GLU A 23 -2.334 2.022 5.735 1.00 72.12 N ATOM 14 CA GLU A 23 -3.657 1.341 5.641 1.00 2.23 C ATOM 15 C GLU A 23 -3.760 0.525 4.340 1.00 53.42 C ATOM 16 O GLU A 23 -3.152 0.878 3.339 1.00 62.42 O ATOM 17 CB GLU A 23 -4.799 2.389 5.690 1.00 42.22 C ATOM 18 CG GLU A 23 -4.805 3.387 4.509 1.00 10.11 C ATOM 19 CD GLU A 23 -5.952 4.403 4.590 1.00 4.41 C ATOM 20 OE1 GLU A 23 -5.827 5.388 5.349 1.00 71.21 O ATOM 21 OE2 GLU A 23 -6.994 4.206 3.924 1.00 52.44 O ATOM 0 H GLU A 23 -2.142 2.651 4.955 1.00 72.12 H new ATOM 0 HA GLU A 23 -3.752 0.661 6.488 1.00 2.23 H new ATOM 0 HB2 GLU A 23 -5.755 1.865 5.711 1.00 42.22 H new ATOM 0 HB3 GLU A 23 -4.721 2.949 6.622 1.00 42.22 H new ATOM 0 HG2 GLU A 23 -3.855 3.921 4.486 1.00 10.11 H new ATOM 0 HG3 GLU A 23 -4.882 2.834 3.573 1.00 10.11 H new ATOM 28 N ILE A 24 -4.551 -0.552 4.361 1.00 60.44 N ATOM 29 CA ILE A 24 -4.785 -1.402 3.179 1.00 0.44 C ATOM 30 C ILE A 24 -6.012 -0.902 2.395 1.00 62.31 C ATOM 31 O ILE A 24 -7.122 -0.832 2.940 1.00 73.11 O ATOM 32 CB ILE A 24 -4.991 -2.911 3.598 1.00 14.21 C ATOM 33 CG1 ILE A 24 -3.687 -3.493 4.217 1.00 53.43 C ATOM 34 CG2 ILE A 24 -5.466 -3.786 2.412 1.00 30.03 C ATOM 35 CD1 ILE A 24 -2.506 -3.607 3.258 1.00 33.30 C ATOM 0 H ILE A 24 -5.049 -0.863 5.195 1.00 60.44 H new ATOM 0 HA ILE A 24 -3.904 -1.340 2.540 1.00 0.44 H new ATOM 0 HB ILE A 24 -5.778 -2.930 4.352 1.00 14.21 H new ATOM 0 HG12 ILE A 24 -3.392 -2.866 5.058 1.00 53.43 H new ATOM 0 HG13 ILE A 24 -3.905 -4.483 4.619 1.00 53.43 H new ATOM 0 HG21 ILE A 24 -5.594 -4.815 2.748 1.00 30.03 H new ATOM 0 HG22 ILE A 24 -6.416 -3.406 2.037 1.00 30.03 H new ATOM 0 HG23 ILE A 24 -4.723 -3.754 1.616 1.00 30.03 H new ATOM 0 HD11 ILE A 24 -1.648 -4.023 3.786 1.00 33.30 H new ATOM 0 HD12 ILE A 24 -2.773 -4.261 2.428 1.00 33.30 H new ATOM 0 HD13 ILE A 24 -2.252 -2.619 2.874 1.00 33.30 H new ATOM 47 N MET A 25 -5.776 -0.517 1.133 1.00 5.24 N ATOM 48 CA MET A 25 -6.834 -0.273 0.128 1.00 24.31 C ATOM 49 C MET A 25 -6.415 -0.935 -1.187 1.00 44.04 C ATOM 50 O MET A 25 -5.224 -1.153 -1.407 1.00 74.22 O ATOM 51 CB MET A 25 -7.093 1.247 -0.108 1.00 5.15 C ATOM 52 CG MET A 25 -7.666 2.011 1.099 1.00 75.55 C ATOM 53 SD MET A 25 -8.321 3.645 0.670 1.00 64.24 S ATOM 54 CE MET A 25 -6.889 4.460 -0.030 1.00 45.43 C ATOM 0 H MET A 25 -4.835 -0.363 0.771 1.00 5.24 H new ATOM 0 HA MET A 25 -7.765 -0.699 0.502 1.00 24.31 H new ATOM 0 HB2 MET A 25 -6.155 1.717 -0.403 1.00 5.15 H new ATOM 0 HB3 MET A 25 -7.781 1.356 -0.946 1.00 5.15 H new ATOM 0 HG2 MET A 25 -8.460 1.417 1.552 1.00 75.55 H new ATOM 0 HG3 MET A 25 -6.885 2.126 1.851 1.00 75.55 H new ATOM 0 HE1 MET A 25 -7.144 5.489 -0.284 1.00 45.43 H new ATOM 0 HE2 MET A 25 -6.077 4.456 0.697 1.00 45.43 H new ATOM 0 HE3 MET A 25 -6.573 3.932 -0.930 1.00 45.43 H new ATOM 64 N LYS A 26 -7.390 -1.272 -2.051 1.00 11.13 N ATOM 65 CA LYS A 26 -7.093 -1.736 -3.424 1.00 15.21 C ATOM 66 C LYS A 26 -6.833 -0.517 -4.329 1.00 63.03 C ATOM 67 O LYS A 26 -7.045 0.639 -3.912 1.00 72.12 O ATOM 68 CB LYS A 26 -8.255 -2.574 -4.027 1.00 44.24 C ATOM 69 CG LYS A 26 -8.770 -3.757 -3.173 1.00 4.30 C ATOM 70 CD LYS A 26 -9.701 -4.703 -3.995 1.00 40.11 C ATOM 71 CE LYS A 26 -10.716 -5.468 -3.127 1.00 30.53 C ATOM 72 NZ LYS A 26 -11.683 -4.546 -2.477 1.00 25.11 N ATOM 0 H LYS A 26 -8.384 -1.233 -1.828 1.00 11.13 H new ATOM 0 HA LYS A 26 -6.212 -2.376 -3.370 1.00 15.21 H new ATOM 0 HB2 LYS A 26 -9.093 -1.904 -4.222 1.00 44.24 H new ATOM 0 HB3 LYS A 26 -7.929 -2.966 -4.990 1.00 44.24 H new ATOM 0 HG2 LYS A 26 -7.922 -4.325 -2.789 1.00 4.30 H new ATOM 0 HG3 LYS A 26 -9.313 -3.373 -2.310 1.00 4.30 H new ATOM 0 HD2 LYS A 26 -10.240 -4.115 -4.738 1.00 40.11 H new ATOM 0 HD3 LYS A 26 -9.088 -5.420 -4.541 1.00 40.11 H new ATOM 0 HE2 LYS A 26 -11.256 -6.186 -3.744 1.00 30.53 H new ATOM 0 HE3 LYS A 26 -10.186 -6.038 -2.364 1.00 30.53 H new ATOM 0 HZ1 LYS A 26 -12.523 -5.080 -2.175 1.00 25.11 H new ATOM 0 HZ2 LYS A 26 -11.237 -4.103 -1.648 1.00 25.11 H new ATOM 0 HZ3 LYS A 26 -11.967 -3.808 -3.153 1.00 25.11 H new ATOM 86 N LYS A 27 -6.416 -0.778 -5.580 1.00 74.32 N ATOM 87 CA LYS A 27 -6.190 0.284 -6.577 1.00 34.21 C ATOM 88 C LYS A 27 -7.523 0.978 -6.925 1.00 34.21 C ATOM 89 O LYS A 27 -7.557 2.193 -7.103 1.00 1.22 O ATOM 90 CB LYS A 27 -5.475 -0.305 -7.834 1.00 64.41 C ATOM 91 CG LYS A 27 -4.925 0.737 -8.854 1.00 75.23 C ATOM 92 CD LYS A 27 -5.976 1.229 -9.891 1.00 60.04 C ATOM 93 CE LYS A 27 -5.440 2.342 -10.809 1.00 65.45 C ATOM 94 NZ LYS A 27 -6.454 2.774 -11.805 1.00 33.34 N ATOM 0 H LYS A 27 -6.228 -1.719 -5.926 1.00 74.32 H new ATOM 0 HA LYS A 27 -5.532 1.046 -6.160 1.00 34.21 H new ATOM 0 HB2 LYS A 27 -4.646 -0.928 -7.498 1.00 64.41 H new ATOM 0 HB3 LYS A 27 -6.175 -0.959 -8.354 1.00 64.41 H new ATOM 0 HG2 LYS A 27 -4.541 1.598 -8.306 1.00 75.23 H new ATOM 0 HG3 LYS A 27 -4.083 0.297 -9.388 1.00 75.23 H new ATOM 0 HD2 LYS A 27 -6.298 0.386 -10.502 1.00 60.04 H new ATOM 0 HD3 LYS A 27 -6.856 1.594 -9.362 1.00 60.04 H new ATOM 0 HE2 LYS A 27 -5.137 3.197 -10.204 1.00 65.45 H new ATOM 0 HE3 LYS A 27 -4.549 1.987 -11.328 1.00 65.45 H new ATOM 0 HZ1 LYS A 27 -5.995 2.921 -12.726 1.00 33.34 H new ATOM 0 HZ2 LYS A 27 -7.186 2.041 -11.896 1.00 33.34 H new ATOM 0 HZ3 LYS A 27 -6.892 3.663 -11.491 1.00 33.34 H new ATOM 108 N THR A 28 -8.611 0.192 -6.974 1.00 32.05 N ATOM 109 CA THR A 28 -9.967 0.694 -7.277 1.00 44.13 C ATOM 110 C THR A 28 -10.446 1.725 -6.223 1.00 32.11 C ATOM 111 O THR A 28 -11.092 2.732 -6.562 1.00 20.23 O ATOM 112 CB THR A 28 -10.968 -0.503 -7.364 1.00 44.14 C ATOM 113 OG1 THR A 28 -10.428 -1.508 -8.241 1.00 54.42 O ATOM 114 CG2 THR A 28 -12.356 -0.077 -7.882 1.00 2.01 C ATOM 0 H THR A 28 -8.578 -0.813 -6.804 1.00 32.05 H new ATOM 0 HA THR A 28 -9.930 1.205 -8.239 1.00 44.13 H new ATOM 0 HB THR A 28 -11.099 -0.893 -6.355 1.00 44.14 H new ATOM 0 HG1 THR A 28 -11.051 -2.262 -8.298 1.00 54.42 H new ATOM 0 HG21 THR A 28 -13.012 -0.947 -7.923 1.00 2.01 H new ATOM 0 HG22 THR A 28 -12.782 0.668 -7.210 1.00 2.01 H new ATOM 0 HG23 THR A 28 -12.257 0.350 -8.880 1.00 2.01 H new ATOM 122 N ASP A 29 -10.097 1.470 -4.950 1.00 63.41 N ATOM 123 CA ASP A 29 -10.437 2.370 -3.826 1.00 1.24 C ATOM 124 C ASP A 29 -9.563 3.631 -3.874 1.00 52.11 C ATOM 125 O ASP A 29 -10.069 4.759 -3.815 1.00 74.42 O ATOM 126 CB ASP A 29 -10.239 1.655 -2.463 1.00 2.33 C ATOM 127 CG ASP A 29 -11.054 0.361 -2.327 1.00 62.41 C ATOM 128 OD1 ASP A 29 -12.299 0.419 -2.422 1.00 65.31 O ATOM 129 OD2 ASP A 29 -10.458 -0.718 -2.125 1.00 21.11 O ATOM 0 H ASP A 29 -9.574 0.640 -4.669 1.00 63.41 H new ATOM 0 HA ASP A 29 -11.486 2.650 -3.925 1.00 1.24 H new ATOM 0 HB2 ASP A 29 -9.182 1.425 -2.333 1.00 2.33 H new ATOM 0 HB3 ASP A 29 -10.518 2.337 -1.660 1.00 2.33 H new ATOM 134 N PHE A 30 -8.248 3.402 -4.016 1.00 14.31 N ATOM 135 CA PHE A 30 -7.224 4.457 -3.981 1.00 11.05 C ATOM 136 C PHE A 30 -7.333 5.440 -5.166 1.00 34.41 C ATOM 137 O PHE A 30 -7.035 6.629 -5.010 1.00 13.30 O ATOM 138 CB PHE A 30 -5.816 3.817 -3.948 1.00 30.01 C ATOM 139 CG PHE A 30 -4.694 4.845 -4.052 1.00 61.03 C ATOM 140 CD1 PHE A 30 -4.359 5.635 -2.956 1.00 61.34 C ATOM 141 CD2 PHE A 30 -4.012 5.050 -5.253 1.00 45.42 C ATOM 142 CE1 PHE A 30 -3.383 6.590 -3.056 1.00 23.41 C ATOM 143 CE2 PHE A 30 -3.033 6.005 -5.346 1.00 74.13 C ATOM 144 CZ PHE A 30 -2.722 6.778 -4.250 1.00 71.10 C ATOM 0 H PHE A 30 -7.862 2.469 -4.160 1.00 14.31 H new ATOM 0 HA PHE A 30 -7.393 5.039 -3.075 1.00 11.05 H new ATOM 0 HB2 PHE A 30 -5.700 3.253 -3.022 1.00 30.01 H new ATOM 0 HB3 PHE A 30 -5.727 3.105 -4.768 1.00 30.01 H new ATOM 0 HD1 PHE A 30 -4.874 5.493 -2.017 1.00 61.34 H new ATOM 0 HD2 PHE A 30 -4.258 4.450 -6.117 1.00 45.42 H new ATOM 0 HE1 PHE A 30 -3.131 7.196 -2.198 1.00 23.41 H new ATOM 0 HE2 PHE A 30 -2.506 6.151 -6.278 1.00 74.13 H new ATOM 0 HZ PHE A 30 -1.956 7.536 -4.327 1.00 71.10 H new ATOM 154 N ASP A 31 -7.733 4.915 -6.335 1.00 44.23 N ATOM 155 CA ASP A 31 -7.763 5.661 -7.624 1.00 71.34 C ATOM 156 C ASP A 31 -8.459 7.036 -7.478 1.00 61.44 C ATOM 157 O ASP A 31 -7.956 8.053 -7.975 1.00 5.43 O ATOM 158 CB ASP A 31 -8.488 4.796 -8.686 1.00 71.43 C ATOM 159 CG ASP A 31 -8.545 5.422 -10.092 1.00 31.32 C ATOM 160 OD1 ASP A 31 -7.607 5.220 -10.895 1.00 24.21 O ATOM 161 OD2 ASP A 31 -9.541 6.108 -10.411 1.00 72.30 O ATOM 0 H ASP A 31 -8.050 3.950 -6.423 1.00 44.23 H new ATOM 0 HA ASP A 31 -6.737 5.856 -7.938 1.00 71.34 H new ATOM 0 HB2 ASP A 31 -7.987 3.830 -8.753 1.00 71.43 H new ATOM 0 HB3 ASP A 31 -9.506 4.604 -8.346 1.00 71.43 H new ATOM 166 N LYS A 32 -9.573 7.037 -6.719 1.00 11.54 N ATOM 167 CA LYS A 32 -10.423 8.229 -6.471 1.00 2.40 C ATOM 168 C LYS A 32 -9.616 9.414 -5.892 1.00 11.24 C ATOM 169 O LYS A 32 -9.910 10.581 -6.182 1.00 41.33 O ATOM 170 CB LYS A 32 -11.566 7.860 -5.489 1.00 23.44 C ATOM 171 CG LYS A 32 -12.403 6.629 -5.904 1.00 51.43 C ATOM 172 CD LYS A 32 -13.552 6.333 -4.909 1.00 32.10 C ATOM 173 CE LYS A 32 -14.343 5.065 -5.271 1.00 14.14 C ATOM 174 NZ LYS A 32 -13.497 3.841 -5.241 1.00 72.24 N ATOM 0 H LYS A 32 -9.917 6.198 -6.251 1.00 11.54 H new ATOM 0 HA LYS A 32 -10.832 8.542 -7.432 1.00 2.40 H new ATOM 0 HB2 LYS A 32 -11.135 7.674 -4.505 1.00 23.44 H new ATOM 0 HB3 LYS A 32 -12.231 8.718 -5.389 1.00 23.44 H new ATOM 0 HG2 LYS A 32 -12.820 6.795 -6.897 1.00 51.43 H new ATOM 0 HG3 LYS A 32 -11.752 5.757 -5.973 1.00 51.43 H new ATOM 0 HD2 LYS A 32 -13.139 6.224 -3.906 1.00 32.10 H new ATOM 0 HD3 LYS A 32 -14.232 7.185 -4.883 1.00 32.10 H new ATOM 0 HE2 LYS A 32 -15.173 4.947 -4.575 1.00 14.14 H new ATOM 0 HE3 LYS A 32 -14.775 5.181 -6.265 1.00 14.14 H new ATOM 0 HZ1 LYS A 32 -13.494 3.398 -6.182 1.00 72.24 H new ATOM 0 HZ2 LYS A 32 -12.525 4.098 -4.976 1.00 72.24 H new ATOM 0 HZ3 LYS A 32 -13.880 3.171 -4.544 1.00 72.24 H new ATOM 188 N VAL A 33 -8.593 9.091 -5.080 1.00 52.42 N ATOM 189 CA VAL A 33 -7.762 10.082 -4.364 1.00 65.24 C ATOM 190 C VAL A 33 -6.287 10.007 -4.821 1.00 13.41 C ATOM 191 O VAL A 33 -5.408 10.522 -4.126 1.00 54.42 O ATOM 192 CB VAL A 33 -7.868 9.849 -2.801 1.00 4.15 C ATOM 193 CG1 VAL A 33 -9.321 10.052 -2.302 1.00 70.22 C ATOM 194 CG2 VAL A 33 -7.356 8.437 -2.409 1.00 23.53 C ATOM 0 H VAL A 33 -8.316 8.126 -4.899 1.00 52.42 H new ATOM 0 HA VAL A 33 -8.136 11.078 -4.602 1.00 65.24 H new ATOM 0 HB VAL A 33 -7.233 10.591 -2.317 1.00 4.15 H new ATOM 0 HG11 VAL A 33 -9.363 9.885 -1.226 1.00 70.22 H new ATOM 0 HG12 VAL A 33 -9.643 11.069 -2.524 1.00 70.22 H new ATOM 0 HG13 VAL A 33 -9.980 9.344 -2.804 1.00 70.22 H new ATOM 0 HG21 VAL A 33 -7.441 8.306 -1.330 1.00 23.53 H new ATOM 0 HG22 VAL A 33 -7.955 7.679 -2.915 1.00 23.53 H new ATOM 0 HG23 VAL A 33 -6.312 8.333 -2.706 1.00 23.53 H new ATOM 204 N ALA A 34 -6.030 9.407 -6.013 1.00 32.45 N ATOM 205 CA ALA A 34 -4.650 9.185 -6.529 1.00 22.23 C ATOM 206 C ALA A 34 -3.775 10.471 -6.521 1.00 50.40 C ATOM 207 O ALA A 34 -2.645 10.466 -6.006 1.00 20.30 O ATOM 208 CB ALA A 34 -4.701 8.572 -7.939 1.00 61.04 C ATOM 0 H ALA A 34 -6.762 9.067 -6.637 1.00 32.45 H new ATOM 0 HA ALA A 34 -4.169 8.486 -5.845 1.00 22.23 H new ATOM 0 HB1 ALA A 34 -3.686 8.415 -8.304 1.00 61.04 H new ATOM 0 HB2 ALA A 34 -5.225 7.617 -7.902 1.00 61.04 H new ATOM 0 HB3 ALA A 34 -5.228 9.249 -8.611 1.00 61.04 H new ATOM 214 N SER A 35 -4.343 11.575 -7.034 1.00 1.32 N ATOM 215 CA SER A 35 -3.643 12.874 -7.174 1.00 2.41 C ATOM 216 C SER A 35 -3.302 13.519 -5.812 1.00 33.03 C ATOM 217 O SER A 35 -2.499 14.454 -5.754 1.00 14.34 O ATOM 218 CB SER A 35 -4.512 13.832 -8.009 1.00 32.51 C ATOM 219 OG SER A 35 -5.783 14.029 -7.407 1.00 50.31 O ATOM 0 H SER A 35 -5.307 11.597 -7.367 1.00 1.32 H new ATOM 0 HA SER A 35 -2.695 12.684 -7.678 1.00 2.41 H new ATOM 0 HB2 SER A 35 -4.004 14.791 -8.114 1.00 32.51 H new ATOM 0 HB3 SER A 35 -4.641 13.428 -9.013 1.00 32.51 H new ATOM 0 HG SER A 35 -5.677 14.543 -6.580 1.00 50.31 H new ATOM 225 N GLU A 36 -3.917 13.021 -4.724 1.00 60.24 N ATOM 226 CA GLU A 36 -3.684 13.548 -3.367 1.00 35.32 C ATOM 227 C GLU A 36 -2.453 12.869 -2.721 1.00 63.24 C ATOM 228 O GLU A 36 -2.021 13.267 -1.631 1.00 4.31 O ATOM 229 CB GLU A 36 -4.949 13.320 -2.497 1.00 64.45 C ATOM 230 CG GLU A 36 -6.271 13.791 -3.141 1.00 5.11 C ATOM 231 CD GLU A 36 -6.260 15.270 -3.571 1.00 71.44 C ATOM 232 OE1 GLU A 36 -6.281 16.153 -2.688 1.00 31.31 O ATOM 233 OE2 GLU A 36 -6.200 15.560 -4.794 1.00 35.43 O ATOM 0 H GLU A 36 -4.583 12.249 -4.759 1.00 60.24 H new ATOM 0 HA GLU A 36 -3.483 14.617 -3.432 1.00 35.32 H new ATOM 0 HB2 GLU A 36 -5.030 12.257 -2.270 1.00 64.45 H new ATOM 0 HB3 GLU A 36 -4.818 13.839 -1.548 1.00 64.45 H new ATOM 0 HG2 GLU A 36 -6.481 13.170 -4.012 1.00 5.11 H new ATOM 0 HG3 GLU A 36 -7.085 13.634 -2.434 1.00 5.11 H new ATOM 240 N TYR A 37 -1.906 11.824 -3.395 1.00 41.33 N ATOM 241 CA TYR A 37 -0.785 11.004 -2.873 1.00 64.32 C ATOM 242 C TYR A 37 0.357 10.905 -3.901 1.00 43.41 C ATOM 243 O TYR A 37 0.216 11.352 -5.047 1.00 14.21 O ATOM 244 CB TYR A 37 -1.298 9.592 -2.478 1.00 40.41 C ATOM 245 CG TYR A 37 -2.322 9.605 -1.328 1.00 10.33 C ATOM 246 CD1 TYR A 37 -3.679 9.843 -1.564 1.00 64.03 C ATOM 247 CD2 TYR A 37 -1.927 9.423 -0.007 1.00 13.10 C ATOM 248 CE1 TYR A 37 -4.589 9.891 -0.530 1.00 31.25 C ATOM 249 CE2 TYR A 37 -2.837 9.476 1.028 1.00 61.44 C ATOM 250 CZ TYR A 37 -4.164 9.707 0.762 1.00 23.53 C ATOM 251 OH TYR A 37 -5.070 9.757 1.799 1.00 13.03 O ATOM 0 H TYR A 37 -2.231 11.528 -4.315 1.00 41.33 H new ATOM 0 HA TYR A 37 -0.385 11.493 -1.984 1.00 64.32 H new ATOM 0 HB2 TYR A 37 -1.751 9.122 -3.351 1.00 40.41 H new ATOM 0 HB3 TYR A 37 -0.448 8.974 -2.189 1.00 40.41 H new ATOM 0 HD1 TYR A 37 -4.021 9.992 -2.577 1.00 64.03 H new ATOM 0 HD2 TYR A 37 -0.886 9.236 0.213 1.00 13.10 H new ATOM 0 HE1 TYR A 37 -5.633 10.073 -0.736 1.00 31.25 H new ATOM 0 HE2 TYR A 37 -2.506 9.336 2.046 1.00 61.44 H new ATOM 0 HH TYR A 37 -4.604 9.605 2.648 1.00 13.03 H new ATOM 261 N THR A 38 1.490 10.307 -3.476 1.00 11.53 N ATOM 262 CA THR A 38 2.711 10.193 -4.299 1.00 15.34 C ATOM 263 C THR A 38 3.365 8.804 -4.099 1.00 44.15 C ATOM 264 O THR A 38 3.558 8.360 -2.965 1.00 34.22 O ATOM 265 CB THR A 38 3.722 11.356 -3.966 1.00 74.33 C ATOM 266 OG1 THR A 38 4.833 11.333 -4.882 1.00 70.21 O ATOM 267 CG2 THR A 38 4.248 11.308 -2.514 1.00 13.30 C ATOM 0 H THR A 38 1.583 9.889 -2.550 1.00 11.53 H new ATOM 0 HA THR A 38 2.434 10.289 -5.349 1.00 15.34 H new ATOM 0 HB THR A 38 3.164 12.286 -4.076 1.00 74.33 H new ATOM 0 HG1 THR A 38 5.451 12.061 -4.664 1.00 70.21 H new ATOM 0 HG21 THR A 38 4.939 12.135 -2.350 1.00 13.30 H new ATOM 0 HG22 THR A 38 3.411 11.391 -1.821 1.00 13.30 H new ATOM 0 HG23 THR A 38 4.766 10.364 -2.346 1.00 13.30 H new ATOM 275 N LYS A 39 3.662 8.107 -5.212 1.00 5.43 N ATOM 276 CA LYS A 39 4.230 6.740 -5.191 1.00 73.22 C ATOM 277 C LYS A 39 5.719 6.778 -4.810 1.00 43.13 C ATOM 278 O LYS A 39 6.549 7.275 -5.582 1.00 41.23 O ATOM 279 CB LYS A 39 4.032 6.083 -6.581 1.00 34.12 C ATOM 280 CG LYS A 39 4.610 4.657 -6.734 1.00 10.30 C ATOM 281 CD LYS A 39 4.302 4.047 -8.125 1.00 53.40 C ATOM 282 CE LYS A 39 5.101 2.763 -8.396 1.00 22.25 C ATOM 283 NZ LYS A 39 6.564 3.015 -8.468 1.00 34.03 N ATOM 0 H LYS A 39 3.516 8.473 -6.153 1.00 5.43 H new ATOM 0 HA LYS A 39 3.712 6.145 -4.439 1.00 73.22 H new ATOM 0 HB2 LYS A 39 2.964 6.048 -6.798 1.00 34.12 H new ATOM 0 HB3 LYS A 39 4.490 6.724 -7.335 1.00 34.12 H new ATOM 0 HG2 LYS A 39 5.689 4.686 -6.583 1.00 10.30 H new ATOM 0 HG3 LYS A 39 4.196 4.014 -5.957 1.00 10.30 H new ATOM 0 HD2 LYS A 39 3.236 3.829 -8.194 1.00 53.40 H new ATOM 0 HD3 LYS A 39 4.528 4.781 -8.898 1.00 53.40 H new ATOM 0 HE2 LYS A 39 4.898 2.038 -7.608 1.00 22.25 H new ATOM 0 HE3 LYS A 39 4.764 2.319 -9.333 1.00 22.25 H new ATOM 0 HZ1 LYS A 39 7.041 2.180 -8.865 1.00 34.03 H new ATOM 0 HZ2 LYS A 39 6.745 3.839 -9.076 1.00 34.03 H new ATOM 0 HZ3 LYS A 39 6.931 3.202 -7.513 1.00 34.03 H new ATOM 297 N ILE A 40 6.043 6.250 -3.613 1.00 3.22 N ATOM 298 CA ILE A 40 7.418 6.267 -3.072 1.00 43.50 C ATOM 299 C ILE A 40 8.143 4.922 -3.304 1.00 5.55 C ATOM 300 O ILE A 40 9.345 4.816 -3.030 1.00 21.42 O ATOM 301 CB ILE A 40 7.445 6.643 -1.538 1.00 53.24 C ATOM 302 CG1 ILE A 40 6.690 5.585 -0.670 1.00 41.03 C ATOM 303 CG2 ILE A 40 6.861 8.063 -1.312 1.00 44.14 C ATOM 304 CD1 ILE A 40 6.889 5.716 0.833 1.00 0.24 C ATOM 0 H ILE A 40 5.364 5.802 -2.997 1.00 3.22 H new ATOM 0 HA ILE A 40 7.953 7.042 -3.620 1.00 43.50 H new ATOM 0 HB ILE A 40 8.487 6.643 -1.217 1.00 53.24 H new ATOM 0 HG12 ILE A 40 5.624 5.656 -0.886 1.00 41.03 H new ATOM 0 HG13 ILE A 40 7.012 4.590 -0.977 1.00 41.03 H new ATOM 0 HG21 ILE A 40 6.889 8.303 -0.249 1.00 44.14 H new ATOM 0 HG22 ILE A 40 7.454 8.792 -1.864 1.00 44.14 H new ATOM 0 HG23 ILE A 40 5.830 8.093 -1.664 1.00 44.14 H new ATOM 0 HD11 ILE A 40 6.324 4.936 1.344 1.00 0.24 H new ATOM 0 HD12 ILE A 40 7.948 5.612 1.070 1.00 0.24 H new ATOM 0 HD13 ILE A 40 6.538 6.694 1.163 1.00 0.24 H new ATOM 316 N GLY A 41 7.409 3.900 -3.810 1.00 15.40 N ATOM 317 CA GLY A 41 8.003 2.582 -4.100 1.00 15.21 C ATOM 318 C GLY A 41 6.966 1.475 -4.253 1.00 24.02 C ATOM 319 O GLY A 41 5.752 1.741 -4.274 1.00 33.44 O ATOM 0 H GLY A 41 6.414 3.967 -4.022 1.00 15.40 H new ATOM 0 HA2 GLY A 41 8.591 2.649 -5.016 1.00 15.21 H new ATOM 0 HA3 GLY A 41 8.692 2.317 -3.298 1.00 15.21 H new ATOM 323 N THR A 42 7.453 0.230 -4.405 1.00 12.25 N ATOM 324 CA THR A 42 6.609 -0.983 -4.378 1.00 53.12 C ATOM 325 C THR A 42 7.146 -1.942 -3.307 1.00 63.54 C ATOM 326 O THR A 42 8.367 -2.111 -3.171 1.00 74.14 O ATOM 327 CB THR A 42 6.571 -1.732 -5.761 1.00 72.31 C ATOM 328 OG1 THR A 42 6.418 -0.774 -6.814 1.00 74.21 O ATOM 329 CG2 THR A 42 5.408 -2.752 -5.822 1.00 2.15 C ATOM 0 H THR A 42 8.443 0.034 -4.550 1.00 12.25 H new ATOM 0 HA THR A 42 5.591 -0.665 -4.152 1.00 53.12 H new ATOM 0 HB THR A 42 7.507 -2.278 -5.878 1.00 72.31 H new ATOM 0 HG1 THR A 42 5.474 -0.524 -6.894 1.00 74.21 H new ATOM 0 HG21 THR A 42 5.412 -3.251 -6.791 1.00 2.15 H new ATOM 0 HG22 THR A 42 5.532 -3.493 -5.032 1.00 2.15 H new ATOM 0 HG23 THR A 42 4.460 -2.232 -5.686 1.00 2.15 H new ATOM 337 N ILE A 43 6.230 -2.539 -2.541 1.00 1.30 N ATOM 338 CA ILE A 43 6.533 -3.605 -1.574 1.00 60.31 C ATOM 339 C ILE A 43 5.927 -4.927 -2.072 1.00 22.13 C ATOM 340 O ILE A 43 4.957 -4.931 -2.846 1.00 63.44 O ATOM 341 CB ILE A 43 5.976 -3.255 -0.146 1.00 34.50 C ATOM 342 CG1 ILE A 43 4.438 -3.018 -0.208 1.00 11.45 C ATOM 343 CG2 ILE A 43 6.703 -2.022 0.453 1.00 73.13 C ATOM 344 CD1 ILE A 43 3.792 -2.697 1.111 1.00 32.22 C ATOM 0 H ILE A 43 5.240 -2.294 -2.573 1.00 1.30 H new ATOM 0 HA ILE A 43 7.615 -3.704 -1.491 1.00 60.31 H new ATOM 0 HB ILE A 43 6.169 -4.103 0.512 1.00 34.50 H new ATOM 0 HG12 ILE A 43 4.239 -2.201 -0.902 1.00 11.45 H new ATOM 0 HG13 ILE A 43 3.964 -3.909 -0.620 1.00 11.45 H new ATOM 0 HG21 ILE A 43 6.296 -1.804 1.441 1.00 73.13 H new ATOM 0 HG22 ILE A 43 7.769 -2.234 0.538 1.00 73.13 H new ATOM 0 HG23 ILE A 43 6.555 -1.161 -0.198 1.00 73.13 H new ATOM 0 HD11 ILE A 43 2.722 -2.549 0.966 1.00 32.22 H new ATOM 0 HD12 ILE A 43 3.953 -3.522 1.805 1.00 32.22 H new ATOM 0 HD13 ILE A 43 4.232 -1.787 1.520 1.00 32.22 H new ATOM 356 N SER A 44 6.522 -6.042 -1.642 1.00 32.42 N ATOM 357 CA SER A 44 6.070 -7.387 -2.006 1.00 75.32 C ATOM 358 C SER A 44 6.289 -8.341 -0.827 1.00 21.01 C ATOM 359 O SER A 44 7.338 -8.283 -0.176 1.00 0.13 O ATOM 360 CB SER A 44 6.838 -7.891 -3.256 1.00 73.51 C ATOM 361 OG SER A 44 6.694 -7.001 -4.359 1.00 31.02 O ATOM 0 H SER A 44 7.336 -6.037 -1.028 1.00 32.42 H new ATOM 0 HA SER A 44 5.007 -7.354 -2.244 1.00 75.32 H new ATOM 0 HB2 SER A 44 7.895 -8.001 -3.013 1.00 73.51 H new ATOM 0 HB3 SER A 44 6.470 -8.878 -3.535 1.00 73.51 H new ATOM 0 HG SER A 44 7.192 -7.349 -5.128 1.00 31.02 H new ATOM 367 N THR A 45 5.302 -9.206 -0.553 1.00 71.34 N ATOM 368 CA THR A 45 5.449 -10.300 0.410 1.00 14.34 C ATOM 369 C THR A 45 6.361 -11.380 -0.191 1.00 3.30 C ATOM 370 O THR A 45 6.432 -11.513 -1.426 1.00 4.11 O ATOM 371 CB THR A 45 4.066 -10.932 0.763 1.00 3.24 C ATOM 372 OG1 THR A 45 3.382 -11.279 -0.450 1.00 65.33 O ATOM 373 CG2 THR A 45 3.176 -9.999 1.596 1.00 61.30 C ATOM 0 H THR A 45 4.383 -9.165 -0.993 1.00 71.34 H new ATOM 0 HA THR A 45 5.885 -9.898 1.325 1.00 14.34 H new ATOM 0 HB THR A 45 4.261 -11.816 1.370 1.00 3.24 H new ATOM 0 HG1 THR A 45 3.222 -12.246 -0.470 1.00 65.33 H new ATOM 0 HG21 THR A 45 2.229 -10.494 1.809 1.00 61.30 H new ATOM 0 HG22 THR A 45 3.678 -9.757 2.533 1.00 61.30 H new ATOM 0 HG23 THR A 45 2.988 -9.082 1.038 1.00 61.30 H new ATOM 381 N THR A 46 7.047 -12.145 0.681 1.00 52.22 N ATOM 382 CA THR A 46 7.943 -13.245 0.267 1.00 43.24 C ATOM 383 C THR A 46 7.179 -14.276 -0.617 1.00 44.11 C ATOM 384 O THR A 46 7.751 -14.878 -1.533 1.00 5.41 O ATOM 385 CB THR A 46 8.597 -13.923 1.522 1.00 13.12 C ATOM 386 OG1 THR A 46 9.570 -14.889 1.110 1.00 75.20 O ATOM 387 CG2 THR A 46 7.563 -14.595 2.445 1.00 21.12 C ATOM 0 H THR A 46 6.996 -12.018 1.692 1.00 52.22 H new ATOM 0 HA THR A 46 8.748 -12.831 -0.340 1.00 43.24 H new ATOM 0 HB THR A 46 9.075 -13.128 2.094 1.00 13.12 H new ATOM 0 HG1 THR A 46 9.973 -15.305 1.901 1.00 75.20 H new ATOM 0 HG21 THR A 46 8.074 -15.047 3.295 1.00 21.12 H new ATOM 0 HG22 THR A 46 6.854 -13.848 2.802 1.00 21.12 H new ATOM 0 HG23 THR A 46 7.028 -15.367 1.891 1.00 21.12 H new ATOM 395 N GLY A 47 5.865 -14.403 -0.360 1.00 45.41 N ATOM 396 CA GLY A 47 4.962 -15.192 -1.189 1.00 34.42 C ATOM 397 C GLY A 47 3.519 -15.017 -0.754 1.00 14.32 C ATOM 398 O GLY A 47 3.232 -14.213 0.146 1.00 13.12 O ATOM 0 H GLY A 47 5.406 -13.956 0.434 1.00 45.41 H new ATOM 0 HA2 GLY A 47 5.068 -14.894 -2.232 1.00 34.42 H new ATOM 0 HA3 GLY A 47 5.237 -16.245 -1.129 1.00 34.42 H new ATOM 402 N GLU A 48 2.602 -15.750 -1.406 1.00 65.32 N ATOM 403 CA GLU A 48 1.178 -15.792 -1.017 1.00 15.14 C ATOM 404 C GLU A 48 1.011 -16.619 0.284 1.00 1.33 C ATOM 405 O GLU A 48 0.741 -17.828 0.262 1.00 1.22 O ATOM 406 CB GLU A 48 0.313 -16.348 -2.187 1.00 74.00 C ATOM 407 CG GLU A 48 0.819 -17.680 -2.789 1.00 50.10 C ATOM 408 CD GLU A 48 -0.111 -18.249 -3.865 1.00 51.34 C ATOM 409 OE1 GLU A 48 -1.144 -18.858 -3.505 1.00 11.31 O ATOM 410 OE2 GLU A 48 0.181 -18.091 -5.073 1.00 14.44 O ATOM 0 H GLU A 48 2.823 -16.330 -2.216 1.00 65.32 H new ATOM 0 HA GLU A 48 0.825 -14.782 -0.811 1.00 15.14 H new ATOM 0 HB2 GLU A 48 -0.707 -16.491 -1.831 1.00 74.00 H new ATOM 0 HB3 GLU A 48 0.273 -15.600 -2.978 1.00 74.00 H new ATOM 0 HG2 GLU A 48 1.808 -17.524 -3.219 1.00 50.10 H new ATOM 0 HG3 GLU A 48 0.931 -18.413 -1.990 1.00 50.10 H new ATOM 417 N MET A 49 1.255 -15.957 1.425 1.00 63.11 N ATOM 418 CA MET A 49 1.234 -16.599 2.744 1.00 4.43 C ATOM 419 C MET A 49 -0.224 -16.876 3.174 1.00 52.35 C ATOM 420 O MET A 49 -0.738 -17.980 2.962 1.00 64.20 O ATOM 421 CB MET A 49 2.007 -15.716 3.762 1.00 42.50 C ATOM 422 CG MET A 49 3.486 -15.475 3.401 1.00 60.20 C ATOM 423 SD MET A 49 4.327 -14.316 4.499 1.00 4.21 S ATOM 424 CE MET A 49 3.420 -12.804 4.192 1.00 2.30 C ATOM 0 H MET A 49 1.472 -14.961 1.457 1.00 63.11 H new ATOM 0 HA MET A 49 1.738 -17.565 2.704 1.00 4.43 H new ATOM 0 HB2 MET A 49 1.504 -14.753 3.844 1.00 42.50 H new ATOM 0 HB3 MET A 49 1.957 -16.186 4.744 1.00 42.50 H new ATOM 0 HG2 MET A 49 4.015 -16.428 3.421 1.00 60.20 H new ATOM 0 HG3 MET A 49 3.544 -15.100 2.379 1.00 60.20 H new ATOM 0 HE1 MET A 49 4.120 -11.999 3.968 1.00 2.30 H new ATOM 0 HE2 MET A 49 2.749 -12.948 3.345 1.00 2.30 H new ATOM 0 HE3 MET A 49 2.838 -12.543 5.076 1.00 2.30 H new ATOM 434 N SER A 50 -0.880 -15.879 3.785 1.00 12.54 N ATOM 435 CA SER A 50 -2.330 -15.901 4.074 1.00 74.14 C ATOM 436 C SER A 50 -2.938 -14.535 3.647 1.00 20.20 C ATOM 437 O SER A 50 -2.186 -13.571 3.545 1.00 55.23 O ATOM 438 CB SER A 50 -2.540 -16.219 5.575 1.00 63.35 C ATOM 439 OG SER A 50 -1.961 -17.473 5.923 1.00 54.42 O ATOM 0 H SER A 50 -0.419 -15.024 4.097 1.00 12.54 H new ATOM 0 HA SER A 50 -2.844 -16.679 3.509 1.00 74.14 H new ATOM 0 HB2 SER A 50 -2.096 -15.430 6.182 1.00 63.35 H new ATOM 0 HB3 SER A 50 -3.606 -16.233 5.801 1.00 63.35 H new ATOM 0 HG SER A 50 -2.107 -17.647 6.876 1.00 54.42 H new ATOM 445 N PRO A 51 -4.288 -14.413 3.381 1.00 33.23 N ATOM 446 CA PRO A 51 -4.891 -13.163 2.813 1.00 12.53 C ATOM 447 C PRO A 51 -4.745 -11.929 3.745 1.00 71.33 C ATOM 448 O PRO A 51 -4.233 -10.881 3.324 1.00 4.52 O ATOM 449 CB PRO A 51 -6.386 -13.544 2.610 1.00 41.32 C ATOM 450 CG PRO A 51 -6.621 -14.676 3.565 1.00 12.31 C ATOM 451 CD PRO A 51 -5.326 -15.459 3.601 1.00 3.34 C ATOM 0 HA PRO A 51 -4.389 -12.856 1.896 1.00 12.53 H new ATOM 0 HB2 PRO A 51 -7.043 -12.701 2.825 1.00 41.32 H new ATOM 0 HB3 PRO A 51 -6.582 -13.846 1.581 1.00 41.32 H new ATOM 0 HG2 PRO A 51 -6.881 -14.304 4.556 1.00 12.31 H new ATOM 0 HG3 PRO A 51 -7.448 -15.303 3.233 1.00 12.31 H new ATOM 0 HD2 PRO A 51 -5.189 -15.967 4.556 1.00 3.34 H new ATOM 0 HD3 PRO A 51 -5.297 -16.224 2.825 1.00 3.34 H new ATOM 459 N LEU A 52 -5.195 -12.074 5.003 1.00 24.50 N ATOM 460 CA LEU A 52 -5.136 -11.002 6.013 1.00 71.33 C ATOM 461 C LEU A 52 -3.686 -10.807 6.493 1.00 74.42 C ATOM 462 O LEU A 52 -3.258 -9.686 6.723 1.00 35.20 O ATOM 463 CB LEU A 52 -6.077 -11.343 7.203 1.00 72.14 C ATOM 464 CG LEU A 52 -6.171 -10.288 8.356 1.00 23.31 C ATOM 465 CD1 LEU A 52 -6.744 -8.949 7.859 1.00 71.34 C ATOM 466 CD2 LEU A 52 -6.987 -10.833 9.555 1.00 74.23 C ATOM 0 H LEU A 52 -5.611 -12.939 5.349 1.00 24.50 H new ATOM 0 HA LEU A 52 -5.474 -10.067 5.566 1.00 71.33 H new ATOM 0 HB2 LEU A 52 -7.080 -11.503 6.807 1.00 72.14 H new ATOM 0 HB3 LEU A 52 -5.749 -12.289 7.634 1.00 72.14 H new ATOM 0 HG LEU A 52 -5.155 -10.100 8.702 1.00 23.31 H new ATOM 0 HD11 LEU A 52 -6.793 -8.244 8.689 1.00 71.34 H new ATOM 0 HD12 LEU A 52 -6.100 -8.545 7.077 1.00 71.34 H new ATOM 0 HD13 LEU A 52 -7.745 -9.108 7.458 1.00 71.34 H new ATOM 0 HD21 LEU A 52 -7.033 -10.076 10.338 1.00 74.23 H new ATOM 0 HD22 LEU A 52 -7.997 -11.077 9.227 1.00 74.23 H new ATOM 0 HD23 LEU A 52 -6.506 -11.730 9.945 1.00 74.23 H new ATOM 478 N ASP A 53 -2.942 -11.920 6.611 1.00 51.40 N ATOM 479 CA ASP A 53 -1.514 -11.910 7.025 1.00 33.33 C ATOM 480 C ASP A 53 -0.631 -11.156 6.015 1.00 75.20 C ATOM 481 O ASP A 53 0.301 -10.452 6.416 1.00 33.13 O ATOM 482 CB ASP A 53 -1.014 -13.361 7.202 1.00 34.13 C ATOM 483 CG ASP A 53 0.496 -13.485 7.490 1.00 62.41 C ATOM 484 OD1 ASP A 53 0.929 -13.192 8.628 1.00 12.34 O ATOM 485 OD2 ASP A 53 1.254 -13.876 6.576 1.00 3.52 O ATOM 0 H ASP A 53 -3.306 -12.854 6.424 1.00 51.40 H new ATOM 0 HA ASP A 53 -1.441 -11.382 7.976 1.00 33.33 H new ATOM 0 HB2 ASP A 53 -1.566 -13.825 8.019 1.00 34.13 H new ATOM 0 HB3 ASP A 53 -1.247 -13.925 6.299 1.00 34.13 H new ATOM 490 N ALA A 54 -0.948 -11.310 4.717 1.00 31.14 N ATOM 491 CA ALA A 54 -0.236 -10.617 3.625 1.00 54.24 C ATOM 492 C ALA A 54 -0.417 -9.104 3.769 1.00 33.44 C ATOM 493 O ALA A 54 0.542 -8.347 3.637 1.00 73.42 O ATOM 494 CB ALA A 54 -0.730 -11.099 2.247 1.00 14.13 C ATOM 0 H ALA A 54 -1.702 -11.916 4.395 1.00 31.14 H new ATOM 0 HA ALA A 54 0.825 -10.855 3.695 1.00 54.24 H new ATOM 0 HB1 ALA A 54 -0.188 -10.572 1.462 1.00 14.13 H new ATOM 0 HB2 ALA A 54 -0.555 -12.171 2.152 1.00 14.13 H new ATOM 0 HB3 ALA A 54 -1.797 -10.896 2.151 1.00 14.13 H new ATOM 500 N ARG A 55 -1.665 -8.700 4.097 1.00 65.12 N ATOM 501 CA ARG A 55 -2.008 -7.299 4.388 1.00 23.31 C ATOM 502 C ARG A 55 -1.111 -6.737 5.502 1.00 24.33 C ATOM 503 O ARG A 55 -0.467 -5.723 5.302 1.00 44.42 O ATOM 504 CB ARG A 55 -3.480 -7.157 4.829 1.00 20.13 C ATOM 505 CG ARG A 55 -4.546 -7.498 3.769 1.00 50.53 C ATOM 506 CD ARG A 55 -5.954 -7.302 4.355 1.00 61.14 C ATOM 507 NE ARG A 55 -7.043 -7.588 3.420 1.00 70.13 N ATOM 508 CZ ARG A 55 -8.345 -7.629 3.767 1.00 23.11 C ATOM 509 NH1 ARG A 55 -8.728 -7.390 5.019 1.00 24.10 N ATOM 510 NH2 ARG A 55 -9.260 -7.922 2.867 1.00 12.31 N ATOM 0 H ARG A 55 -2.458 -9.338 4.166 1.00 65.12 H new ATOM 0 HA ARG A 55 -1.853 -6.738 3.466 1.00 23.31 H new ATOM 0 HB2 ARG A 55 -3.641 -7.799 5.695 1.00 20.13 H new ATOM 0 HB3 ARG A 55 -3.641 -6.131 5.158 1.00 20.13 H new ATOM 0 HG2 ARG A 55 -4.416 -6.862 2.893 1.00 50.53 H new ATOM 0 HG3 ARG A 55 -4.422 -8.528 3.436 1.00 50.53 H new ATOM 0 HD2 ARG A 55 -6.063 -7.944 5.229 1.00 61.14 H new ATOM 0 HD3 ARG A 55 -6.050 -6.273 4.702 1.00 61.14 H new ATOM 0 HE ARG A 55 -6.802 -7.767 2.445 1.00 70.13 H new ATOM 0 HH11 ARG A 55 -8.032 -7.172 5.732 1.00 24.10 H new ATOM 0 HH12 ARG A 55 -9.717 -7.425 5.265 1.00 24.10 H new ATOM 0 HH21 ARG A 55 -8.984 -8.119 1.905 1.00 12.31 H new ATOM 0 HH22 ARG A 55 -10.245 -7.952 3.132 1.00 12.31 H new ATOM 524 N GLU A 56 -1.055 -7.461 6.641 1.00 74.31 N ATOM 525 CA GLU A 56 -0.339 -7.020 7.861 1.00 34.24 C ATOM 526 C GLU A 56 1.167 -6.879 7.600 1.00 15.41 C ATOM 527 O GLU A 56 1.801 -5.940 8.073 1.00 75.12 O ATOM 528 CB GLU A 56 -0.578 -8.030 9.018 1.00 5.10 C ATOM 529 CG GLU A 56 -2.054 -8.376 9.298 1.00 74.11 C ATOM 530 CD GLU A 56 -2.943 -7.161 9.599 1.00 52.12 C ATOM 531 OE1 GLU A 56 -2.971 -6.717 10.769 1.00 54.12 O ATOM 532 OE2 GLU A 56 -3.635 -6.655 8.680 1.00 54.41 O ATOM 0 H GLU A 56 -1.506 -8.370 6.742 1.00 74.31 H new ATOM 0 HA GLU A 56 -0.732 -6.044 8.145 1.00 34.24 H new ATOM 0 HB2 GLU A 56 -0.043 -8.952 8.789 1.00 5.10 H new ATOM 0 HB3 GLU A 56 -0.138 -7.624 9.929 1.00 5.10 H new ATOM 0 HG2 GLU A 56 -2.461 -8.904 8.436 1.00 74.11 H new ATOM 0 HG3 GLU A 56 -2.100 -9.063 10.143 1.00 74.11 H new ATOM 539 N ASP A 57 1.708 -7.832 6.825 1.00 53.34 N ATOM 540 CA ASP A 57 3.133 -7.873 6.449 1.00 5.03 C ATOM 541 C ASP A 57 3.477 -6.695 5.514 1.00 25.01 C ATOM 542 O ASP A 57 4.532 -6.060 5.649 1.00 62.43 O ATOM 543 CB ASP A 57 3.450 -9.248 5.798 1.00 75.34 C ATOM 544 CG ASP A 57 4.947 -9.494 5.533 1.00 34.13 C ATOM 545 OD1 ASP A 57 5.767 -9.295 6.459 1.00 70.14 O ATOM 546 OD2 ASP A 57 5.311 -9.927 4.415 1.00 54.24 O ATOM 0 H ASP A 57 1.165 -8.604 6.437 1.00 53.34 H new ATOM 0 HA ASP A 57 3.755 -7.765 7.337 1.00 5.03 H new ATOM 0 HB2 ASP A 57 3.073 -10.039 6.446 1.00 75.34 H new ATOM 0 HB3 ASP A 57 2.909 -9.324 4.855 1.00 75.34 H new ATOM 551 N LEU A 58 2.540 -6.379 4.606 1.00 50.15 N ATOM 552 CA LEU A 58 2.663 -5.222 3.701 1.00 13.35 C ATOM 553 C LEU A 58 2.481 -3.884 4.455 1.00 61.53 C ATOM 554 O LEU A 58 3.116 -2.897 4.095 1.00 53.14 O ATOM 555 CB LEU A 58 1.673 -5.356 2.515 1.00 33.44 C ATOM 556 CG LEU A 58 1.987 -6.528 1.523 1.00 73.44 C ATOM 557 CD1 LEU A 58 0.914 -6.665 0.433 1.00 4.43 C ATOM 558 CD2 LEU A 58 3.392 -6.392 0.891 1.00 72.20 C ATOM 0 H LEU A 58 1.681 -6.913 4.478 1.00 50.15 H new ATOM 0 HA LEU A 58 3.675 -5.215 3.295 1.00 13.35 H new ATOM 0 HB2 LEU A 58 0.668 -5.496 2.913 1.00 33.44 H new ATOM 0 HB3 LEU A 58 1.667 -4.419 1.958 1.00 33.44 H new ATOM 0 HG LEU A 58 1.976 -7.442 2.117 1.00 73.44 H new ATOM 0 HD11 LEU A 58 1.173 -7.489 -0.231 1.00 4.43 H new ATOM 0 HD12 LEU A 58 -0.052 -6.863 0.897 1.00 4.43 H new ATOM 0 HD13 LEU A 58 0.859 -5.740 -0.141 1.00 4.43 H new ATOM 0 HD21 LEU A 58 3.567 -7.225 0.211 1.00 72.20 H new ATOM 0 HD22 LEU A 58 3.454 -5.454 0.339 1.00 72.20 H new ATOM 0 HD23 LEU A 58 4.147 -6.401 1.677 1.00 72.20 H new ATOM 570 N ILE A 59 1.643 -3.862 5.513 1.00 53.42 N ATOM 571 CA ILE A 59 1.516 -2.675 6.395 1.00 34.13 C ATOM 572 C ILE A 59 2.830 -2.462 7.159 1.00 32.33 C ATOM 573 O ILE A 59 3.266 -1.325 7.319 1.00 0.22 O ATOM 574 CB ILE A 59 0.315 -2.796 7.412 1.00 54.50 C ATOM 575 CG1 ILE A 59 -1.042 -2.896 6.654 1.00 51.31 C ATOM 576 CG2 ILE A 59 0.288 -1.602 8.406 1.00 33.04 C ATOM 577 CD1 ILE A 59 -2.259 -3.136 7.541 1.00 62.34 C ATOM 0 H ILE A 59 1.047 -4.646 5.779 1.00 53.42 H new ATOM 0 HA ILE A 59 1.306 -1.816 5.757 1.00 34.13 H new ATOM 0 HB ILE A 59 0.464 -3.710 7.987 1.00 54.50 H new ATOM 0 HG12 ILE A 59 -1.196 -1.974 6.093 1.00 51.31 H new ATOM 0 HG13 ILE A 59 -0.976 -3.705 5.927 1.00 51.31 H new ATOM 0 HG21 ILE A 59 -0.552 -1.718 9.091 1.00 33.04 H new ATOM 0 HG22 ILE A 59 1.219 -1.579 8.973 1.00 33.04 H new ATOM 0 HG23 ILE A 59 0.178 -0.670 7.852 1.00 33.04 H new ATOM 0 HD11 ILE A 59 -3.155 -3.191 6.923 1.00 62.34 H new ATOM 0 HD12 ILE A 59 -2.135 -4.073 8.083 1.00 62.34 H new ATOM 0 HD13 ILE A 59 -2.358 -2.316 8.252 1.00 62.34 H new ATOM 589 N LYS A 60 3.453 -3.577 7.594 1.00 12.22 N ATOM 590 CA LYS A 60 4.775 -3.565 8.243 1.00 34.54 C ATOM 591 C LYS A 60 5.805 -2.867 7.347 1.00 24.43 C ATOM 592 O LYS A 60 6.416 -1.883 7.771 1.00 72.02 O ATOM 593 CB LYS A 60 5.240 -5.015 8.567 1.00 24.53 C ATOM 594 CG LYS A 60 4.585 -5.656 9.812 1.00 23.25 C ATOM 595 CD LYS A 60 4.666 -7.209 9.814 1.00 54.24 C ATOM 596 CE LYS A 60 6.098 -7.759 9.686 1.00 61.00 C ATOM 597 NZ LYS A 60 6.100 -9.230 9.490 1.00 62.34 N ATOM 0 H LYS A 60 3.051 -4.510 7.504 1.00 12.22 H new ATOM 0 HA LYS A 60 4.692 -3.011 9.178 1.00 34.54 H new ATOM 0 HB2 LYS A 60 5.034 -5.647 7.703 1.00 24.53 H new ATOM 0 HB3 LYS A 60 6.321 -5.009 8.708 1.00 24.53 H new ATOM 0 HG2 LYS A 60 5.071 -5.272 10.709 1.00 23.25 H new ATOM 0 HG3 LYS A 60 3.539 -5.353 9.861 1.00 23.25 H new ATOM 0 HD2 LYS A 60 4.224 -7.585 10.737 1.00 54.24 H new ATOM 0 HD3 LYS A 60 4.064 -7.596 8.992 1.00 54.24 H new ATOM 0 HE2 LYS A 60 6.600 -7.278 8.846 1.00 61.00 H new ATOM 0 HE3 LYS A 60 6.666 -7.509 10.582 1.00 61.00 H new ATOM 0 HZ1 LYS A 60 7.017 -9.619 9.790 1.00 62.34 H new ATOM 0 HZ2 LYS A 60 5.340 -9.657 10.058 1.00 62.34 H new ATOM 0 HZ3 LYS A 60 5.944 -9.446 8.485 1.00 62.34 H new ATOM 611 N LYS A 61 5.946 -3.365 6.099 1.00 55.31 N ATOM 612 CA LYS A 61 6.922 -2.812 5.132 1.00 15.11 C ATOM 613 C LYS A 61 6.641 -1.330 4.847 1.00 64.10 C ATOM 614 O LYS A 61 7.510 -0.485 5.036 1.00 22.50 O ATOM 615 CB LYS A 61 6.891 -3.609 3.804 1.00 50.33 C ATOM 616 CG LYS A 61 7.063 -5.125 3.974 1.00 43.13 C ATOM 617 CD LYS A 61 6.997 -5.909 2.642 1.00 15.14 C ATOM 618 CE LYS A 61 6.664 -7.394 2.872 1.00 20.13 C ATOM 619 NZ LYS A 61 7.532 -8.041 3.894 1.00 25.44 N ATOM 0 H LYS A 61 5.399 -4.146 5.738 1.00 55.31 H new ATOM 0 HA LYS A 61 7.912 -2.901 5.580 1.00 15.11 H new ATOM 0 HB2 LYS A 61 5.944 -3.417 3.300 1.00 50.33 H new ATOM 0 HB3 LYS A 61 7.681 -3.236 3.151 1.00 50.33 H new ATOM 0 HG2 LYS A 61 8.021 -5.322 4.455 1.00 43.13 H new ATOM 0 HG3 LYS A 61 6.288 -5.497 4.644 1.00 43.13 H new ATOM 0 HD2 LYS A 61 6.243 -5.463 1.994 1.00 15.14 H new ATOM 0 HD3 LYS A 61 7.952 -5.826 2.123 1.00 15.14 H new ATOM 0 HE2 LYS A 61 5.623 -7.482 3.182 1.00 20.13 H new ATOM 0 HE3 LYS A 61 6.763 -7.932 1.929 1.00 20.13 H new ATOM 0 HZ1 LYS A 61 7.203 -9.013 4.063 1.00 25.44 H new ATOM 0 HZ2 LYS A 61 8.514 -8.062 3.552 1.00 25.44 H new ATOM 0 HZ3 LYS A 61 7.486 -7.500 4.781 1.00 25.44 H new ATOM 633 N ALA A 62 5.392 -1.040 4.466 1.00 71.31 N ATOM 634 CA ALA A 62 4.956 0.303 4.053 1.00 2.45 C ATOM 635 C ALA A 62 5.196 1.343 5.145 1.00 4.21 C ATOM 636 O ALA A 62 5.837 2.364 4.908 1.00 61.14 O ATOM 637 CB ALA A 62 3.477 0.268 3.689 1.00 1.02 C ATOM 0 H ALA A 62 4.647 -1.736 4.435 1.00 71.31 H new ATOM 0 HA ALA A 62 5.548 0.595 3.186 1.00 2.45 H new ATOM 0 HB1 ALA A 62 3.154 1.263 3.383 1.00 1.02 H new ATOM 0 HB2 ALA A 62 3.321 -0.433 2.869 1.00 1.02 H new ATOM 0 HB3 ALA A 62 2.897 -0.052 4.555 1.00 1.02 H new ATOM 643 N ASP A 63 4.695 1.037 6.346 1.00 32.15 N ATOM 644 CA ASP A 63 4.766 1.945 7.503 1.00 2.23 C ATOM 645 C ASP A 63 6.236 2.138 7.934 1.00 3.00 C ATOM 646 O ASP A 63 6.638 3.243 8.319 1.00 21.34 O ATOM 647 CB ASP A 63 3.900 1.386 8.665 1.00 31.23 C ATOM 648 CG ASP A 63 3.559 2.425 9.742 1.00 71.22 C ATOM 649 OD1 ASP A 63 2.712 3.308 9.476 1.00 35.42 O ATOM 650 OD2 ASP A 63 4.109 2.353 10.862 1.00 71.33 O ATOM 0 H ASP A 63 4.228 0.153 6.547 1.00 32.15 H new ATOM 0 HA ASP A 63 4.369 2.922 7.226 1.00 2.23 H new ATOM 0 HB2 ASP A 63 2.973 0.985 8.254 1.00 31.23 H new ATOM 0 HB3 ASP A 63 4.428 0.554 9.131 1.00 31.23 H new ATOM 655 N GLU A 64 7.035 1.049 7.830 1.00 24.43 N ATOM 656 CA GLU A 64 8.502 1.088 8.052 1.00 70.43 C ATOM 657 C GLU A 64 9.197 2.048 7.043 1.00 63.43 C ATOM 658 O GLU A 64 10.155 2.745 7.400 1.00 12.33 O ATOM 659 CB GLU A 64 9.068 -0.364 7.972 1.00 2.20 C ATOM 660 CG GLU A 64 10.543 -0.580 8.400 1.00 22.42 C ATOM 661 CD GLU A 64 11.576 -0.339 7.285 1.00 23.52 C ATOM 662 OE1 GLU A 64 11.683 -1.192 6.377 1.00 11.32 O ATOM 663 OE2 GLU A 64 12.290 0.689 7.306 1.00 10.14 O ATOM 0 H GLU A 64 6.683 0.122 7.591 1.00 24.43 H new ATOM 0 HA GLU A 64 8.712 1.486 9.045 1.00 70.43 H new ATOM 0 HB2 GLU A 64 8.440 -1.005 8.591 1.00 2.20 H new ATOM 0 HB3 GLU A 64 8.961 -0.711 6.944 1.00 2.20 H new ATOM 0 HG2 GLU A 64 10.767 0.085 9.234 1.00 22.42 H new ATOM 0 HG3 GLU A 64 10.655 -1.600 8.767 1.00 22.42 H new ATOM 670 N LYS A 65 8.704 2.083 5.783 1.00 41.24 N ATOM 671 CA LYS A 65 9.181 3.056 4.762 1.00 60.44 C ATOM 672 C LYS A 65 8.512 4.449 4.924 1.00 74.03 C ATOM 673 O LYS A 65 8.861 5.382 4.190 1.00 72.30 O ATOM 674 CB LYS A 65 8.974 2.522 3.300 1.00 23.14 C ATOM 675 CG LYS A 65 10.054 1.523 2.798 1.00 24.42 C ATOM 676 CD LYS A 65 9.956 0.127 3.449 1.00 51.35 C ATOM 677 CE LYS A 65 11.120 -0.799 3.078 1.00 52.14 C ATOM 678 NZ LYS A 65 12.408 -0.326 3.635 1.00 62.43 N ATOM 0 H LYS A 65 7.977 1.452 5.446 1.00 41.24 H new ATOM 0 HA LYS A 65 10.251 3.174 4.933 1.00 60.44 H new ATOM 0 HB2 LYS A 65 8.000 2.037 3.243 1.00 23.14 H new ATOM 0 HB3 LYS A 65 8.947 3.374 2.620 1.00 23.14 H new ATOM 0 HG2 LYS A 65 9.964 1.417 1.717 1.00 24.42 H new ATOM 0 HG3 LYS A 65 11.042 1.939 2.997 1.00 24.42 H new ATOM 0 HD2 LYS A 65 9.923 0.241 4.533 1.00 51.35 H new ATOM 0 HD3 LYS A 65 9.019 -0.341 3.149 1.00 51.35 H new ATOM 0 HE2 LYS A 65 10.914 -1.804 3.445 1.00 52.14 H new ATOM 0 HE3 LYS A 65 11.198 -0.866 1.993 1.00 52.14 H new ATOM 0 HZ1 LYS A 65 13.172 -0.963 3.331 1.00 62.43 H new ATOM 0 HZ2 LYS A 65 12.602 0.636 3.292 1.00 62.43 H new ATOM 0 HZ3 LYS A 65 12.355 -0.319 4.674 1.00 62.43 H new ATOM 692 N GLY A 66 7.559 4.580 5.876 1.00 1.34 N ATOM 693 CA GLY A 66 6.904 5.867 6.166 1.00 71.04 C ATOM 694 C GLY A 66 5.709 6.183 5.265 1.00 2.45 C ATOM 695 O GLY A 66 5.293 7.343 5.176 1.00 71.14 O ATOM 0 H GLY A 66 7.230 3.807 6.454 1.00 1.34 H new ATOM 0 HA2 GLY A 66 6.571 5.866 7.204 1.00 71.04 H new ATOM 0 HA3 GLY A 66 7.639 6.666 6.068 1.00 71.04 H new ATOM 699 N ALA A 67 5.143 5.156 4.613 1.00 3.22 N ATOM 700 CA ALA A 67 4.001 5.316 3.693 1.00 61.23 C ATOM 701 C ALA A 67 2.678 5.519 4.452 1.00 73.43 C ATOM 702 O ALA A 67 2.471 4.963 5.543 1.00 65.02 O ATOM 703 CB ALA A 67 3.901 4.107 2.757 1.00 44.55 C ATOM 0 H ALA A 67 5.462 4.192 4.707 1.00 3.22 H new ATOM 0 HA ALA A 67 4.178 6.213 3.100 1.00 61.23 H new ATOM 0 HB1 ALA A 67 3.054 4.238 2.083 1.00 44.55 H new ATOM 0 HB2 ALA A 67 4.818 4.021 2.175 1.00 44.55 H new ATOM 0 HB3 ALA A 67 3.759 3.201 3.347 1.00 44.55 H new ATOM 709 N ASP A 68 1.787 6.310 3.838 1.00 42.05 N ATOM 710 CA ASP A 68 0.447 6.597 4.364 1.00 44.11 C ATOM 711 C ASP A 68 -0.539 5.506 3.915 1.00 34.20 C ATOM 712 O ASP A 68 -1.315 4.985 4.726 1.00 0.31 O ATOM 713 CB ASP A 68 -0.022 7.999 3.884 1.00 25.00 C ATOM 714 CG ASP A 68 0.795 9.156 4.499 1.00 10.12 C ATOM 715 OD1 ASP A 68 1.935 9.409 4.045 1.00 23.22 O ATOM 716 OD2 ASP A 68 0.314 9.814 5.447 1.00 62.44 O ATOM 0 H ASP A 68 1.980 6.774 2.950 1.00 42.05 H new ATOM 0 HA ASP A 68 0.481 6.601 5.453 1.00 44.11 H new ATOM 0 HB2 ASP A 68 0.052 8.048 2.798 1.00 25.00 H new ATOM 0 HB3 ASP A 68 -1.074 8.130 4.138 1.00 25.00 H new ATOM 721 N VAL A 69 -0.493 5.145 2.616 1.00 13.14 N ATOM 722 CA VAL A 69 -1.423 4.155 2.025 1.00 44.34 C ATOM 723 C VAL A 69 -0.646 3.004 1.351 1.00 74.33 C ATOM 724 O VAL A 69 0.373 3.220 0.686 1.00 73.12 O ATOM 725 CB VAL A 69 -2.403 4.833 0.981 1.00 75.02 C ATOM 726 CG1 VAL A 69 -3.333 3.791 0.294 1.00 33.03 C ATOM 727 CG2 VAL A 69 -3.259 5.943 1.650 1.00 1.23 C ATOM 0 H VAL A 69 0.181 5.525 1.952 1.00 13.14 H new ATOM 0 HA VAL A 69 -2.022 3.745 2.839 1.00 44.34 H new ATOM 0 HB VAL A 69 -1.776 5.286 0.214 1.00 75.02 H new ATOM 0 HG11 VAL A 69 -3.988 4.299 -0.414 1.00 33.03 H new ATOM 0 HG12 VAL A 69 -2.727 3.056 -0.236 1.00 33.03 H new ATOM 0 HG13 VAL A 69 -3.936 3.288 1.050 1.00 33.03 H new ATOM 0 HG21 VAL A 69 -3.921 6.389 0.908 1.00 1.23 H new ATOM 0 HG22 VAL A 69 -3.854 5.509 2.453 1.00 1.23 H new ATOM 0 HG23 VAL A 69 -2.603 6.711 2.059 1.00 1.23 H new ATOM 737 N VAL A 70 -1.161 1.784 1.562 1.00 41.15 N ATOM 738 CA VAL A 70 -0.713 0.550 0.903 1.00 24.44 C ATOM 739 C VAL A 70 -1.774 0.186 -0.145 1.00 23.14 C ATOM 740 O VAL A 70 -2.923 -0.109 0.215 1.00 64.21 O ATOM 741 CB VAL A 70 -0.585 -0.652 1.920 1.00 71.34 C ATOM 742 CG1 VAL A 70 0.170 -1.848 1.296 1.00 13.41 C ATOM 743 CG2 VAL A 70 0.056 -0.213 3.246 1.00 62.22 C ATOM 0 H VAL A 70 -1.926 1.625 2.218 1.00 41.15 H new ATOM 0 HA VAL A 70 0.270 0.720 0.463 1.00 24.44 H new ATOM 0 HB VAL A 70 -1.597 -0.987 2.147 1.00 71.34 H new ATOM 0 HG11 VAL A 70 0.238 -2.655 2.025 1.00 13.41 H new ATOM 0 HG12 VAL A 70 -0.368 -2.199 0.415 1.00 13.41 H new ATOM 0 HG13 VAL A 70 1.173 -1.534 1.007 1.00 13.41 H new ATOM 0 HG21 VAL A 70 0.126 -1.069 3.917 1.00 62.22 H new ATOM 0 HG22 VAL A 70 1.054 0.181 3.055 1.00 62.22 H new ATOM 0 HG23 VAL A 70 -0.557 0.561 3.708 1.00 62.22 H new ATOM 753 N VAL A 71 -1.404 0.235 -1.421 1.00 13.04 N ATOM 754 CA VAL A 71 -2.338 0.008 -2.532 1.00 24.23 C ATOM 755 C VAL A 71 -2.097 -1.377 -3.134 1.00 53.25 C ATOM 756 O VAL A 71 -1.149 -1.558 -3.909 1.00 52.03 O ATOM 757 CB VAL A 71 -2.169 1.131 -3.613 1.00 2.13 C ATOM 758 CG1 VAL A 71 -3.155 0.963 -4.790 1.00 74.54 C ATOM 759 CG2 VAL A 71 -2.318 2.518 -2.958 1.00 35.22 C ATOM 0 H VAL A 71 -0.449 0.433 -1.720 1.00 13.04 H new ATOM 0 HA VAL A 71 -3.362 0.048 -2.161 1.00 24.23 H new ATOM 0 HB VAL A 71 -1.167 1.042 -4.032 1.00 2.13 H new ATOM 0 HG11 VAL A 71 -2.999 1.764 -5.512 1.00 74.54 H new ATOM 0 HG12 VAL A 71 -2.984 0.001 -5.273 1.00 74.54 H new ATOM 0 HG13 VAL A 71 -4.178 1.005 -4.416 1.00 74.54 H new ATOM 0 HG21 VAL A 71 -2.199 3.293 -3.715 1.00 35.22 H new ATOM 0 HG22 VAL A 71 -3.306 2.602 -2.505 1.00 35.22 H new ATOM 0 HG23 VAL A 71 -1.555 2.642 -2.190 1.00 35.22 H new ATOM 769 N LEU A 72 -2.942 -2.352 -2.722 1.00 34.24 N ATOM 770 CA LEU A 72 -2.897 -3.740 -3.219 1.00 31.32 C ATOM 771 C LEU A 72 -3.197 -3.775 -4.725 1.00 5.54 C ATOM 772 O LEU A 72 -4.358 -3.914 -5.156 1.00 64.11 O ATOM 773 CB LEU A 72 -3.884 -4.661 -2.446 1.00 43.25 C ATOM 774 CG LEU A 72 -3.633 -4.829 -0.909 1.00 61.22 C ATOM 775 CD1 LEU A 72 -4.575 -5.887 -0.307 1.00 22.51 C ATOM 776 CD2 LEU A 72 -2.162 -5.180 -0.593 1.00 1.25 C ATOM 0 H LEU A 72 -3.676 -2.193 -2.032 1.00 34.24 H new ATOM 0 HA LEU A 72 -1.891 -4.122 -3.047 1.00 31.32 H new ATOM 0 HB2 LEU A 72 -4.893 -4.272 -2.585 1.00 43.25 H new ATOM 0 HB3 LEU A 72 -3.857 -5.649 -2.905 1.00 43.25 H new ATOM 0 HG LEU A 72 -3.848 -3.865 -0.448 1.00 61.22 H new ATOM 0 HD11 LEU A 72 -4.379 -5.983 0.761 1.00 22.51 H new ATOM 0 HD12 LEU A 72 -5.610 -5.582 -0.460 1.00 22.51 H new ATOM 0 HD13 LEU A 72 -4.404 -6.846 -0.795 1.00 22.51 H new ATOM 0 HD21 LEU A 72 -2.037 -5.286 0.485 1.00 1.25 H new ATOM 0 HD22 LEU A 72 -1.898 -6.117 -1.083 1.00 1.25 H new ATOM 0 HD23 LEU A 72 -1.512 -4.384 -0.957 1.00 1.25 H new ATOM 788 N THR A 73 -2.133 -3.592 -5.508 1.00 43.31 N ATOM 789 CA THR A 73 -2.168 -3.651 -6.964 1.00 2.10 C ATOM 790 C THR A 73 -1.966 -5.108 -7.397 1.00 32.24 C ATOM 791 O THR A 73 -0.900 -5.508 -7.883 1.00 1.23 O ATOM 792 CB THR A 73 -1.105 -2.677 -7.570 1.00 25.32 C ATOM 793 OG1 THR A 73 0.147 -2.820 -6.869 1.00 4.24 O ATOM 794 CG2 THR A 73 -1.571 -1.214 -7.477 1.00 51.10 C ATOM 0 H THR A 73 -1.204 -3.394 -5.136 1.00 43.31 H new ATOM 0 HA THR A 73 -3.134 -3.319 -7.344 1.00 2.10 H new ATOM 0 HB THR A 73 -0.976 -2.935 -8.621 1.00 25.32 H new ATOM 0 HG1 THR A 73 0.714 -2.042 -7.051 1.00 4.24 H new ATOM 0 HG21 THR A 73 -0.810 -0.562 -7.906 1.00 51.10 H new ATOM 0 HG22 THR A 73 -2.505 -1.094 -8.027 1.00 51.10 H new ATOM 0 HG23 THR A 73 -1.729 -0.948 -6.432 1.00 51.10 H new ATOM 939 N GLY A 83 1.057 -10.777 -3.448 1.00 50.14 N ATOM 940 CA GLY A 83 1.129 -9.762 -2.407 1.00 73.34 C ATOM 941 C GLY A 83 2.013 -8.599 -2.823 1.00 15.44 C ATOM 942 O GLY A 83 2.925 -8.215 -2.089 1.00 14.02 O ATOM 0 HA2 GLY A 83 0.127 -9.397 -2.184 1.00 73.34 H new ATOM 0 HA3 GLY A 83 1.518 -10.206 -1.491 1.00 73.34 H new ATOM 946 N THR A 84 1.741 -8.034 -4.014 1.00 22.52 N ATOM 947 CA THR A 84 2.440 -6.829 -4.507 1.00 33.34 C ATOM 948 C THR A 84 1.532 -5.613 -4.310 1.00 25.11 C ATOM 949 O THR A 84 0.355 -5.635 -4.706 1.00 51.10 O ATOM 950 CB THR A 84 2.841 -6.936 -6.020 1.00 32.15 C ATOM 951 OG1 THR A 84 1.718 -7.380 -6.800 1.00 73.31 O ATOM 952 CG2 THR A 84 4.044 -7.868 -6.242 1.00 53.34 C ATOM 0 H THR A 84 1.037 -8.395 -4.658 1.00 22.52 H new ATOM 0 HA THR A 84 3.363 -6.728 -3.936 1.00 33.34 H new ATOM 0 HB THR A 84 3.140 -5.940 -6.346 1.00 32.15 H new ATOM 0 HG1 THR A 84 0.895 -6.988 -6.441 1.00 73.31 H new ATOM 0 HG21 THR A 84 4.282 -7.908 -7.305 1.00 53.34 H new ATOM 0 HG22 THR A 84 4.905 -7.488 -5.692 1.00 53.34 H new ATOM 0 HG23 THR A 84 3.799 -8.869 -5.887 1.00 53.34 H new ATOM 960 N ALA A 85 2.089 -4.565 -3.705 1.00 2.34 N ATOM 961 CA ALA A 85 1.353 -3.350 -3.358 1.00 55.31 C ATOM 962 C ALA A 85 2.245 -2.128 -3.567 1.00 51.41 C ATOM 963 O ALA A 85 3.403 -2.134 -3.154 1.00 33.22 O ATOM 964 CB ALA A 85 0.873 -3.428 -1.902 1.00 32.11 C ATOM 0 H ALA A 85 3.073 -4.535 -3.439 1.00 2.34 H new ATOM 0 HA ALA A 85 0.481 -3.258 -4.005 1.00 55.31 H new ATOM 0 HB1 ALA A 85 0.326 -2.520 -1.650 1.00 32.11 H new ATOM 0 HB2 ALA A 85 0.219 -4.291 -1.780 1.00 32.11 H new ATOM 0 HB3 ALA A 85 1.733 -3.528 -1.240 1.00 32.11 H new ATOM 970 N ASP A 86 1.710 -1.085 -4.210 1.00 4.11 N ATOM 971 CA ASP A 86 2.435 0.185 -4.383 1.00 12.32 C ATOM 972 C ASP A 86 2.201 1.062 -3.157 1.00 0.14 C ATOM 973 O ASP A 86 1.058 1.228 -2.716 1.00 73.54 O ATOM 974 CB ASP A 86 1.996 0.916 -5.676 1.00 41.54 C ATOM 975 CG ASP A 86 2.442 0.194 -6.955 1.00 33.24 C ATOM 976 OD1 ASP A 86 3.664 0.081 -7.181 1.00 54.22 O ATOM 977 OD2 ASP A 86 1.584 -0.271 -7.733 1.00 64.44 O ATOM 0 H ASP A 86 0.776 -1.092 -4.621 1.00 4.11 H new ATOM 0 HA ASP A 86 3.500 -0.026 -4.482 1.00 12.32 H new ATOM 0 HB2 ASP A 86 0.910 1.014 -5.681 1.00 41.54 H new ATOM 0 HB3 ASP A 86 2.407 1.926 -5.673 1.00 41.54 H new ATOM 982 N ILE A 87 3.285 1.601 -2.583 1.00 31.21 N ATOM 983 CA ILE A 87 3.204 2.425 -1.370 1.00 51.54 C ATOM 984 C ILE A 87 3.216 3.911 -1.731 1.00 54.32 C ATOM 985 O ILE A 87 4.000 4.363 -2.582 1.00 75.32 O ATOM 986 CB ILE A 87 4.337 2.066 -0.340 1.00 51.45 C ATOM 987 CG1 ILE A 87 5.761 2.106 -0.974 1.00 5.40 C ATOM 988 CG2 ILE A 87 4.056 0.685 0.264 1.00 31.15 C ATOM 989 CD1 ILE A 87 6.909 1.839 -0.005 1.00 21.12 C ATOM 0 H ILE A 87 4.232 1.480 -2.941 1.00 31.21 H new ATOM 0 HA ILE A 87 2.257 2.204 -0.878 1.00 51.54 H new ATOM 0 HB ILE A 87 4.326 2.824 0.443 1.00 51.45 H new ATOM 0 HG12 ILE A 87 5.805 1.370 -1.777 1.00 5.40 H new ATOM 0 HG13 ILE A 87 5.911 3.084 -1.430 1.00 5.40 H new ATOM 0 HG21 ILE A 87 4.840 0.434 0.978 1.00 31.15 H new ATOM 0 HG22 ILE A 87 3.092 0.700 0.773 1.00 31.15 H new ATOM 0 HG23 ILE A 87 4.035 -0.062 -0.530 1.00 31.15 H new ATOM 0 HD11 ILE A 87 7.857 1.889 -0.541 1.00 21.12 H new ATOM 0 HD12 ILE A 87 6.900 2.589 0.786 1.00 21.12 H new ATOM 0 HD13 ILE A 87 6.792 0.848 0.434 1.00 21.12 H new ATOM 1001 N TYR A 88 2.312 4.657 -1.083 1.00 23.33 N ATOM 1002 CA TYR A 88 2.062 6.073 -1.366 1.00 32.42 C ATOM 1003 C TYR A 88 2.109 6.890 -0.080 1.00 14.24 C ATOM 1004 O TYR A 88 1.718 6.413 0.991 1.00 33.03 O ATOM 1005 CB TYR A 88 0.680 6.265 -2.046 1.00 41.04 C ATOM 1006 CG TYR A 88 0.593 5.768 -3.502 1.00 2.44 C ATOM 1007 CD1 TYR A 88 0.416 4.419 -3.795 1.00 71.21 C ATOM 1008 CD2 TYR A 88 0.656 6.656 -4.581 1.00 44.23 C ATOM 1009 CE1 TYR A 88 0.312 3.975 -5.096 1.00 25.14 C ATOM 1010 CE2 TYR A 88 0.545 6.214 -5.885 1.00 55.11 C ATOM 1011 CZ TYR A 88 0.373 4.871 -6.137 1.00 44.21 C ATOM 1012 OH TYR A 88 0.253 4.429 -7.436 1.00 2.41 O ATOM 0 H TYR A 88 1.725 4.286 -0.336 1.00 23.33 H new ATOM 0 HA TYR A 88 2.842 6.420 -2.044 1.00 32.42 H new ATOM 0 HB2 TYR A 88 -0.074 5.744 -1.455 1.00 41.04 H new ATOM 0 HB3 TYR A 88 0.426 7.325 -2.024 1.00 41.04 H new ATOM 0 HD1 TYR A 88 0.359 3.705 -2.986 1.00 71.21 H new ATOM 0 HD2 TYR A 88 0.794 7.710 -4.390 1.00 44.23 H new ATOM 0 HE1 TYR A 88 0.182 2.922 -5.298 1.00 25.14 H new ATOM 0 HE2 TYR A 88 0.593 6.918 -6.703 1.00 55.11 H new ATOM 0 HH TYR A 88 0.317 5.192 -8.048 1.00 2.41 H new ATOM 1022 N LYS A 89 2.580 8.134 -0.212 1.00 61.33 N ATOM 1023 CA LYS A 89 2.577 9.129 0.861 1.00 1.41 C ATOM 1024 C LYS A 89 1.637 10.271 0.513 1.00 33.30 C ATOM 1025 O LYS A 89 1.489 10.616 -0.658 1.00 44.40 O ATOM 1026 CB LYS A 89 4.004 9.666 1.128 1.00 75.41 C ATOM 1027 CG LYS A 89 4.875 8.685 1.936 1.00 4.53 C ATOM 1028 CD LYS A 89 6.148 9.329 2.520 1.00 2.05 C ATOM 1029 CE LYS A 89 5.829 10.454 3.525 1.00 3.42 C ATOM 1030 NZ LYS A 89 4.902 10.016 4.603 1.00 71.22 N ATOM 0 H LYS A 89 2.981 8.482 -1.083 1.00 61.33 H new ATOM 0 HA LYS A 89 2.225 8.646 1.772 1.00 1.41 H new ATOM 0 HB2 LYS A 89 4.491 9.876 0.176 1.00 75.41 H new ATOM 0 HB3 LYS A 89 3.936 10.611 1.667 1.00 75.41 H new ATOM 0 HG2 LYS A 89 4.281 8.270 2.750 1.00 4.53 H new ATOM 0 HG3 LYS A 89 5.161 7.852 1.294 1.00 4.53 H new ATOM 0 HD2 LYS A 89 6.746 8.563 3.014 1.00 2.05 H new ATOM 0 HD3 LYS A 89 6.754 9.732 1.708 1.00 2.05 H new ATOM 0 HE2 LYS A 89 6.757 10.810 3.972 1.00 3.42 H new ATOM 0 HE3 LYS A 89 5.388 11.297 2.993 1.00 3.42 H new ATOM 0 HZ1 LYS A 89 4.867 10.742 5.347 1.00 71.22 H new ATOM 0 HZ2 LYS A 89 3.950 9.879 4.208 1.00 71.22 H new ATOM 0 HZ3 LYS A 89 5.240 9.120 5.009 1.00 71.22 H new ATOM 1044 N LYS A 90 1.023 10.859 1.545 1.00 32.11 N ATOM 1045 CA LYS A 90 0.033 11.933 1.388 1.00 31.03 C ATOM 1046 C LYS A 90 0.739 13.280 1.231 1.00 60.22 C ATOM 1047 O LYS A 90 1.779 13.505 1.845 1.00 24.44 O ATOM 1048 CB LYS A 90 -0.918 11.959 2.614 1.00 33.11 C ATOM 1049 CG LYS A 90 -2.227 12.746 2.385 1.00 33.14 C ATOM 1050 CD LYS A 90 -3.111 12.846 3.648 1.00 31.54 C ATOM 1051 CE LYS A 90 -2.428 13.586 4.816 1.00 11.22 C ATOM 1052 NZ LYS A 90 -3.316 13.699 6.000 1.00 71.31 N ATOM 0 H LYS A 90 1.198 10.603 2.517 1.00 32.11 H new ATOM 0 HA LYS A 90 -0.557 11.745 0.491 1.00 31.03 H new ATOM 0 HB2 LYS A 90 -1.167 10.934 2.888 1.00 33.11 H new ATOM 0 HB3 LYS A 90 -0.389 12.396 3.461 1.00 33.11 H new ATOM 0 HG2 LYS A 90 -1.983 13.751 2.041 1.00 33.14 H new ATOM 0 HG3 LYS A 90 -2.796 12.266 1.589 1.00 33.14 H new ATOM 0 HD2 LYS A 90 -4.038 13.360 3.394 1.00 31.54 H new ATOM 0 HD3 LYS A 90 -3.383 11.842 3.973 1.00 31.54 H new ATOM 0 HE2 LYS A 90 -1.517 13.058 5.096 1.00 11.22 H new ATOM 0 HE3 LYS A 90 -2.131 14.583 4.489 1.00 11.22 H new ATOM 0 HZ1 LYS A 90 -2.817 14.203 6.761 1.00 71.31 H new ATOM 0 HZ2 LYS A 90 -4.175 14.225 5.741 1.00 71.31 H new ATOM 0 HZ3 LYS A 90 -3.579 12.748 6.329 1.00 71.31 H new ATOM 1066 N LYS A 91 0.172 14.167 0.406 1.00 72.12 N ATOM 1067 CA LYS A 91 0.701 15.522 0.207 1.00 44.22 C ATOM 1068 C LYS A 91 0.260 16.422 1.379 1.00 53.04 C ATOM 1069 O LYS A 91 -0.877 16.915 1.408 1.00 1.23 O ATOM 1070 CB LYS A 91 0.234 16.074 -1.168 1.00 11.24 C ATOM 1071 CG LYS A 91 0.715 15.216 -2.362 1.00 35.23 C ATOM 1072 CD LYS A 91 0.201 15.727 -3.727 1.00 5.43 C ATOM 1073 CE LYS A 91 0.679 14.846 -4.897 1.00 65.11 C ATOM 1074 NZ LYS A 91 0.173 15.340 -6.204 1.00 25.40 N ATOM 0 H LYS A 91 -0.665 13.967 -0.142 1.00 72.12 H new ATOM 0 HA LYS A 91 1.791 15.504 0.195 1.00 44.22 H new ATOM 0 HB2 LYS A 91 -0.855 16.126 -1.181 1.00 11.24 H new ATOM 0 HB3 LYS A 91 0.603 17.092 -1.288 1.00 11.24 H new ATOM 0 HG2 LYS A 91 1.805 15.201 -2.374 1.00 35.23 H new ATOM 0 HG3 LYS A 91 0.384 14.188 -2.218 1.00 35.23 H new ATOM 0 HD2 LYS A 91 -0.889 15.753 -3.716 1.00 5.43 H new ATOM 0 HD3 LYS A 91 0.543 16.750 -3.882 1.00 5.43 H new ATOM 0 HE2 LYS A 91 1.769 14.825 -4.914 1.00 65.11 H new ATOM 0 HE3 LYS A 91 0.342 13.821 -4.741 1.00 65.11 H new ATOM 0 HZ1 LYS A 91 0.696 14.878 -6.976 1.00 25.40 H new ATOM 0 HZ2 LYS A 91 -0.839 15.118 -6.291 1.00 25.40 H new ATOM 0 HZ3 LYS A 91 0.308 16.370 -6.262 1.00 25.40 H new