USER MOD reduce.3.24.130724 H: found=0, std=0, add=617, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 613 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 15 THR OG1 : rot 180:sc= -0.208 USER MOD Set 1.2: A 18 GLN : amide:sc= 1.6 K(o=1.4,f=-6.5!) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 SER OG : rot 20:sc= 0.798 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 180:sc= 0.106 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= -0.0901 X(o=-0.09,f=-0.0018) USER MOD Single : A 28 CYS SG : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 136:sc= 1.06 (180deg=-0.0613!) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0.0187 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc= -1.72! K(o=-1.7!,f=-0.12) USER MOD Single : A 42 HIS : no HD1:sc= -0.0998 X(o=-0.1,f=0) USER MOD Single : A 45 LYS NZ :NH3+ 166:sc=-0.00613 (180deg=-0.151) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 GLN : amide:sc= -0.468 X(o=-0.47,f=-0.28) USER MOD Single : A 57 ASN : amide:sc= 1.11 K(o=1.1,f=-0.0081) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 ASN : amide:sc= 0.871 K(o=0.87,f=-0.0079) USER MOD Single : A 71 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 20.162 -4.907 3.700 1.00 33.11 N ATOM 2 CA GLY A 1 19.509 -5.839 4.623 1.00 74.13 C ATOM 3 C GLY A 1 19.301 -7.172 3.940 1.00 22.33 C ATOM 4 O GLY A 1 18.173 -7.521 3.598 1.00 11.04 O ATOM 0 H1 GLY A 1 20.303 -3.992 4.173 1.00 33.11 H new ATOM 0 H2 GLY A 1 21.083 -5.293 3.411 1.00 33.11 H new ATOM 0 H3 GLY A 1 19.563 -4.774 2.860 1.00 33.11 H new ATOM 0 HA2 GLY A 1 20.120 -5.969 5.516 1.00 74.13 H new ATOM 0 HA3 GLY A 1 18.551 -5.433 4.948 1.00 74.13 H new ATOM 8 N ALA A 2 20.387 -7.917 3.740 1.00 63.23 N ATOM 9 CA ALA A 2 20.427 -9.170 3.007 1.00 60.11 C ATOM 10 C ALA A 2 20.696 -10.293 4.013 1.00 11.31 C ATOM 11 O ALA A 2 21.865 -10.567 4.291 1.00 23.53 O ATOM 12 CB ALA A 2 21.500 -9.071 1.922 1.00 23.53 C ATOM 0 H ALA A 2 21.301 -7.647 4.103 1.00 63.23 H new ATOM 0 HA ALA A 2 19.484 -9.386 2.505 1.00 60.11 H new ATOM 0 HB1 ALA A 2 21.540 -10.006 1.364 1.00 23.53 H new ATOM 0 HB2 ALA A 2 21.257 -8.254 1.243 1.00 23.53 H new ATOM 0 HB3 ALA A 2 22.469 -8.882 2.385 1.00 23.53 H new ATOM 18 N PRO A 3 19.668 -10.855 4.672 1.00 20.32 N ATOM 19 CA PRO A 3 19.879 -11.871 5.694 1.00 21.42 C ATOM 20 C PRO A 3 20.495 -13.126 5.067 1.00 41.02 C ATOM 21 O PRO A 3 21.529 -13.622 5.515 1.00 55.35 O ATOM 22 CB PRO A 3 18.496 -12.117 6.298 1.00 61.45 C ATOM 23 CG PRO A 3 17.513 -11.743 5.191 1.00 21.43 C ATOM 24 CD PRO A 3 18.244 -10.615 4.466 1.00 35.52 C ATOM 0 HA PRO A 3 20.581 -11.565 6.470 1.00 21.42 H new ATOM 0 HB2 PRO A 3 18.375 -13.158 6.599 1.00 61.45 H new ATOM 0 HB3 PRO A 3 18.339 -11.508 7.188 1.00 61.45 H new ATOM 0 HG2 PRO A 3 17.308 -12.585 4.529 1.00 21.43 H new ATOM 0 HG3 PRO A 3 16.555 -11.413 5.593 1.00 21.43 H new ATOM 0 HD2 PRO A 3 17.999 -10.612 3.404 1.00 35.52 H new ATOM 0 HD3 PRO A 3 17.952 -9.643 4.863 1.00 35.52 H new ATOM 32 N GLY A 4 19.891 -13.615 3.987 1.00 41.12 N ATOM 33 CA GLY A 4 20.353 -14.752 3.228 1.00 11.31 C ATOM 34 C GLY A 4 19.634 -14.710 1.898 1.00 24.33 C ATOM 35 O GLY A 4 18.717 -15.501 1.677 1.00 63.13 O ATOM 0 H GLY A 4 19.035 -13.208 3.610 1.00 41.12 H new ATOM 0 HA2 GLY A 4 21.433 -14.709 3.085 1.00 11.31 H new ATOM 0 HA3 GLY A 4 20.138 -15.682 3.755 1.00 11.31 H new ATOM 39 N GLY A 5 20.034 -13.796 1.018 1.00 3.23 N ATOM 40 CA GLY A 5 19.509 -13.749 -0.330 1.00 72.34 C ATOM 41 C GLY A 5 18.101 -13.182 -0.396 1.00 62.32 C ATOM 42 O GLY A 5 17.624 -12.507 0.523 1.00 60.53 O ATOM 0 H GLY A 5 20.726 -13.075 1.224 1.00 3.23 H new ATOM 0 HA2 GLY A 5 20.169 -13.143 -0.951 1.00 72.34 H new ATOM 0 HA3 GLY A 5 19.511 -14.755 -0.751 1.00 72.34 H new ATOM 46 N LYS A 6 17.467 -13.427 -1.544 1.00 52.43 N ATOM 47 CA LYS A 6 16.128 -12.962 -1.895 1.00 53.32 C ATOM 48 C LYS A 6 15.075 -13.488 -0.921 1.00 73.32 C ATOM 49 O LYS A 6 15.332 -14.420 -0.154 1.00 72.43 O ATOM 50 CB LYS A 6 15.830 -13.360 -3.353 1.00 52.23 C ATOM 51 CG LYS A 6 15.538 -14.866 -3.502 1.00 0.13 C ATOM 52 CD LYS A 6 15.805 -15.412 -4.908 1.00 61.51 C ATOM 53 CE LYS A 6 17.309 -15.630 -5.127 1.00 74.34 C ATOM 54 NZ LYS A 6 17.584 -16.238 -6.444 1.00 1.03 N ATOM 0 H LYS A 6 17.894 -13.980 -2.287 1.00 52.43 H new ATOM 0 HA LYS A 6 16.088 -11.876 -1.814 1.00 53.32 H new ATOM 0 HB2 LYS A 6 14.975 -12.789 -3.715 1.00 52.23 H new ATOM 0 HB3 LYS A 6 16.680 -13.093 -3.981 1.00 52.23 H new ATOM 0 HG2 LYS A 6 16.148 -15.417 -2.787 1.00 0.13 H new ATOM 0 HG3 LYS A 6 14.496 -15.052 -3.242 1.00 0.13 H new ATOM 0 HD2 LYS A 6 15.272 -16.353 -5.046 1.00 61.51 H new ATOM 0 HD3 LYS A 6 15.421 -14.716 -5.653 1.00 61.51 H new ATOM 0 HE2 LYS A 6 17.830 -14.676 -5.050 1.00 74.34 H new ATOM 0 HE3 LYS A 6 17.703 -16.273 -4.340 1.00 74.34 H new ATOM 0 HZ1 LYS A 6 18.609 -16.371 -6.558 1.00 1.03 H new ATOM 0 HZ2 LYS A 6 17.106 -17.160 -6.507 1.00 1.03 H new ATOM 0 HZ3 LYS A 6 17.230 -15.612 -7.196 1.00 1.03 H new ATOM 68 N SER A 7 13.871 -12.930 -0.957 1.00 2.32 N ATOM 69 CA SER A 7 12.765 -13.357 -0.118 1.00 75.33 C ATOM 70 C SER A 7 11.441 -12.955 -0.762 1.00 1.02 C ATOM 71 O SER A 7 11.370 -12.034 -1.585 1.00 55.32 O ATOM 72 CB SER A 7 12.932 -12.714 1.263 1.00 32.40 C ATOM 73 OG SER A 7 13.865 -13.456 2.037 1.00 60.25 O ATOM 0 H SER A 7 13.635 -12.157 -1.580 1.00 2.32 H new ATOM 0 HA SER A 7 12.762 -14.442 -0.009 1.00 75.33 H new ATOM 0 HB2 SER A 7 13.274 -11.685 1.155 1.00 32.40 H new ATOM 0 HB3 SER A 7 11.970 -12.678 1.775 1.00 32.40 H new ATOM 0 HG SER A 7 14.423 -14.000 1.443 1.00 60.25 H new ATOM 79 N ARG A 8 10.373 -13.662 -0.403 1.00 60.23 N ATOM 80 CA ARG A 8 9.007 -13.239 -0.678 1.00 53.04 C ATOM 81 C ARG A 8 8.568 -12.286 0.421 1.00 24.12 C ATOM 82 O ARG A 8 9.162 -12.247 1.504 1.00 32.10 O ATOM 83 CB ARG A 8 8.088 -14.471 -0.733 1.00 42.11 C ATOM 84 CG ARG A 8 8.110 -15.169 -2.101 1.00 74.45 C ATOM 85 CD ARG A 8 7.387 -14.322 -3.155 1.00 52.32 C ATOM 86 NE ARG A 8 7.052 -15.075 -4.365 1.00 75.35 N ATOM 87 CZ ARG A 8 7.722 -15.107 -5.519 1.00 12.10 C ATOM 88 NH1 ARG A 8 8.893 -14.503 -5.688 1.00 60.13 N ATOM 89 NH2 ARG A 8 7.195 -15.768 -6.536 1.00 20.53 N ATOM 0 H ARG A 8 10.434 -14.552 0.091 1.00 60.23 H new ATOM 0 HA ARG A 8 8.950 -12.729 -1.640 1.00 53.04 H new ATOM 0 HB2 ARG A 8 8.392 -15.180 0.037 1.00 42.11 H new ATOM 0 HB3 ARG A 8 7.067 -14.168 -0.501 1.00 42.11 H new ATOM 0 HG2 ARG A 8 9.141 -15.341 -2.410 1.00 74.45 H new ATOM 0 HG3 ARG A 8 7.633 -16.146 -2.024 1.00 74.45 H new ATOM 0 HD2 ARG A 8 6.473 -13.916 -2.722 1.00 52.32 H new ATOM 0 HD3 ARG A 8 8.016 -13.473 -3.425 1.00 52.32 H new ATOM 0 HE ARG A 8 6.206 -15.643 -4.321 1.00 75.35 H new ATOM 0 HH11 ARG A 8 9.317 -13.987 -4.917 1.00 60.13 H new ATOM 0 HH12 ARG A 8 9.368 -14.555 -6.589 1.00 60.13 H new ATOM 0 HH21 ARG A 8 6.296 -16.238 -6.428 1.00 20.53 H new ATOM 0 HH22 ARG A 8 7.687 -15.807 -7.429 1.00 20.53 H new ATOM 103 N ARG A 9 7.492 -11.554 0.158 1.00 12.30 N ATOM 104 CA ARG A 9 6.857 -10.684 1.132 1.00 62.53 C ATOM 105 C ARG A 9 5.374 -10.976 1.136 1.00 22.13 C ATOM 106 O ARG A 9 4.789 -11.227 0.078 1.00 12.02 O ATOM 107 CB ARG A 9 7.176 -9.219 0.791 1.00 43.11 C ATOM 108 CG ARG A 9 8.061 -8.645 1.900 1.00 3.22 C ATOM 109 CD ARG A 9 8.619 -7.252 1.597 1.00 3.44 C ATOM 110 NE ARG A 9 9.464 -7.247 0.397 1.00 53.35 N ATOM 111 CZ ARG A 9 10.697 -7.746 0.274 1.00 43.05 C ATOM 112 NH1 ARG A 9 11.348 -8.275 1.304 1.00 43.21 N ATOM 113 NH2 ARG A 9 11.306 -7.733 -0.902 1.00 13.23 N ATOM 0 H ARG A 9 7.032 -11.550 -0.752 1.00 12.30 H new ATOM 0 HA ARG A 9 7.237 -10.865 2.137 1.00 62.53 H new ATOM 0 HB2 ARG A 9 7.685 -9.156 -0.171 1.00 43.11 H new ATOM 0 HB3 ARG A 9 6.256 -8.641 0.703 1.00 43.11 H new ATOM 0 HG2 ARG A 9 7.484 -8.600 2.824 1.00 3.22 H new ATOM 0 HG3 ARG A 9 8.893 -9.327 2.076 1.00 3.22 H new ATOM 0 HD2 ARG A 9 7.794 -6.552 1.462 1.00 3.44 H new ATOM 0 HD3 ARG A 9 9.199 -6.900 2.450 1.00 3.44 H new ATOM 0 HE ARG A 9 9.065 -6.814 -0.436 1.00 53.35 H new ATOM 0 HH11 ARG A 9 10.907 -8.309 2.223 1.00 43.21 H new ATOM 0 HH12 ARG A 9 12.289 -8.647 1.176 1.00 43.21 H new ATOM 0 HH21 ARG A 9 10.834 -7.341 -1.717 1.00 13.23 H new ATOM 0 HH22 ARG A 9 12.248 -8.115 -0.993 1.00 13.23 H new ATOM 127 N ARG A 10 4.767 -10.946 2.317 1.00 74.54 N ATOM 128 CA ARG A 10 3.343 -11.134 2.493 1.00 11.30 C ATOM 129 C ARG A 10 2.668 -9.819 2.142 1.00 20.50 C ATOM 130 O ARG A 10 2.862 -8.816 2.830 1.00 44.14 O ATOM 131 CB ARG A 10 3.060 -11.600 3.925 1.00 54.23 C ATOM 132 CG ARG A 10 1.645 -12.174 4.078 1.00 54.31 C ATOM 133 CD ARG A 10 1.521 -12.770 5.482 1.00 52.03 C ATOM 134 NE ARG A 10 0.137 -13.128 5.819 1.00 63.53 N ATOM 135 CZ ARG A 10 -0.252 -14.173 6.559 1.00 2.32 C ATOM 136 NH1 ARG A 10 0.625 -14.984 7.148 1.00 2.33 N ATOM 137 NH2 ARG A 10 -1.551 -14.380 6.702 1.00 15.34 N ATOM 0 H ARG A 10 5.266 -10.787 3.192 1.00 74.54 H new ATOM 0 HA ARG A 10 2.944 -11.910 1.840 1.00 11.30 H new ATOM 0 HB2 ARG A 10 3.790 -12.357 4.210 1.00 54.23 H new ATOM 0 HB3 ARG A 10 3.186 -10.762 4.610 1.00 54.23 H new ATOM 0 HG2 ARG A 10 0.900 -11.393 3.929 1.00 54.31 H new ATOM 0 HG3 ARG A 10 1.461 -12.938 3.323 1.00 54.31 H new ATOM 0 HD2 ARG A 10 2.150 -13.657 5.554 1.00 52.03 H new ATOM 0 HD3 ARG A 10 1.896 -12.053 6.212 1.00 52.03 H new ATOM 0 HE ARG A 10 -0.598 -12.522 5.454 1.00 63.53 H new ATOM 0 HH11 ARG A 10 1.626 -14.817 7.041 1.00 2.33 H new ATOM 0 HH12 ARG A 10 0.296 -15.772 7.706 1.00 2.33 H new ATOM 0 HH21 ARG A 10 -2.220 -13.753 6.255 1.00 15.34 H new ATOM 0 HH22 ARG A 10 -1.884 -15.167 7.259 1.00 15.34 H new ATOM 151 N ARG A 11 1.906 -9.811 1.050 1.00 2.03 N ATOM 152 CA ARG A 11 1.084 -8.675 0.632 1.00 40.25 C ATOM 153 C ARG A 11 -0.383 -9.080 0.462 1.00 34.51 C ATOM 154 O ARG A 11 -1.154 -8.314 -0.112 1.00 22.11 O ATOM 155 CB ARG A 11 1.694 -7.941 -0.582 1.00 1.42 C ATOM 156 CG ARG A 11 1.774 -8.745 -1.892 1.00 43.13 C ATOM 157 CD ARG A 11 3.161 -9.366 -2.103 1.00 4.04 C ATOM 158 NE ARG A 11 3.182 -10.272 -3.266 1.00 31.33 N ATOM 159 CZ ARG A 11 3.112 -11.609 -3.252 1.00 73.24 C ATOM 160 NH1 ARG A 11 3.350 -12.300 -2.142 1.00 0.33 N ATOM 161 NH2 ARG A 11 2.828 -12.275 -4.365 1.00 74.21 N ATOM 0 H ARG A 11 1.841 -10.609 0.418 1.00 2.03 H new ATOM 0 HA ARG A 11 1.086 -7.935 1.432 1.00 40.25 H new ATOM 0 HB2 ARG A 11 1.108 -7.041 -0.768 1.00 1.42 H new ATOM 0 HB3 ARG A 11 2.700 -7.617 -0.317 1.00 1.42 H new ATOM 0 HG2 ARG A 11 1.022 -9.534 -1.879 1.00 43.13 H new ATOM 0 HG3 ARG A 11 1.537 -8.093 -2.733 1.00 43.13 H new ATOM 0 HD2 ARG A 11 3.896 -8.574 -2.245 1.00 4.04 H new ATOM 0 HD3 ARG A 11 3.454 -9.916 -1.208 1.00 4.04 H new ATOM 0 HE ARG A 11 3.258 -9.831 -4.183 1.00 31.33 H new ATOM 0 HH11 ARG A 11 3.591 -11.812 -1.279 1.00 0.33 H new ATOM 0 HH12 ARG A 11 3.291 -13.318 -2.153 1.00 0.33 H new ATOM 0 HH21 ARG A 11 2.662 -11.768 -5.234 1.00 74.21 H new ATOM 0 HH22 ARG A 11 2.776 -13.294 -4.351 1.00 74.21 H new ATOM 175 N THR A 12 -0.754 -10.258 0.979 1.00 43.24 N ATOM 176 CA THR A 12 -2.127 -10.726 1.150 1.00 44.45 C ATOM 177 C THR A 12 -2.734 -11.140 -0.205 1.00 21.11 C ATOM 178 O THR A 12 -2.157 -10.888 -1.269 1.00 62.23 O ATOM 179 CB THR A 12 -2.926 -9.674 1.948 1.00 53.32 C ATOM 180 OG1 THR A 12 -2.147 -9.133 3.004 1.00 53.35 O ATOM 181 CG2 THR A 12 -4.218 -10.206 2.576 1.00 42.44 C ATOM 0 H THR A 12 -0.069 -10.940 1.304 1.00 43.24 H new ATOM 0 HA THR A 12 -2.162 -11.638 1.746 1.00 44.45 H new ATOM 0 HB THR A 12 -3.186 -8.919 1.206 1.00 53.32 H new ATOM 0 HG1 THR A 12 -2.675 -8.468 3.493 1.00 53.35 H new ATOM 0 HG21 THR A 12 -4.717 -9.402 3.118 1.00 42.44 H new ATOM 0 HG22 THR A 12 -4.877 -10.579 1.792 1.00 42.44 H new ATOM 0 HG23 THR A 12 -3.981 -11.016 3.266 1.00 42.44 H new ATOM 189 N ALA A 13 -3.867 -11.848 -0.190 1.00 11.21 N ATOM 190 CA ALA A 13 -4.574 -12.288 -1.386 1.00 14.03 C ATOM 191 C ALA A 13 -5.344 -11.100 -1.976 1.00 24.22 C ATOM 192 O ALA A 13 -6.549 -10.946 -1.761 1.00 40.33 O ATOM 193 CB ALA A 13 -5.463 -13.494 -1.053 1.00 2.42 C ATOM 0 H ALA A 13 -4.324 -12.135 0.675 1.00 11.21 H new ATOM 0 HA ALA A 13 -3.876 -12.628 -2.151 1.00 14.03 H new ATOM 0 HB1 ALA A 13 -5.989 -13.818 -1.951 1.00 2.42 H new ATOM 0 HB2 ALA A 13 -4.844 -14.310 -0.681 1.00 2.42 H new ATOM 0 HB3 ALA A 13 -6.189 -13.212 -0.290 1.00 2.42 H new ATOM 199 N PHE A 14 -4.610 -10.246 -2.686 1.00 62.45 N ATOM 200 CA PHE A 14 -5.099 -9.119 -3.460 1.00 74.33 C ATOM 201 C PHE A 14 -4.911 -9.496 -4.929 1.00 60.01 C ATOM 202 O PHE A 14 -3.817 -9.928 -5.327 1.00 71.21 O ATOM 203 CB PHE A 14 -4.299 -7.848 -3.125 1.00 0.01 C ATOM 204 CG PHE A 14 -4.686 -7.098 -1.855 1.00 14.04 C ATOM 205 CD1 PHE A 14 -4.833 -7.749 -0.613 1.00 61.31 C ATOM 206 CD2 PHE A 14 -4.876 -5.705 -1.912 1.00 31.51 C ATOM 207 CE1 PHE A 14 -5.146 -7.025 0.549 1.00 0.24 C ATOM 208 CE2 PHE A 14 -5.193 -4.978 -0.752 1.00 35.51 C ATOM 209 CZ PHE A 14 -5.311 -5.634 0.482 1.00 42.22 C ATOM 0 H PHE A 14 -3.595 -10.333 -2.736 1.00 62.45 H new ATOM 0 HA PHE A 14 -6.145 -8.909 -3.235 1.00 74.33 H new ATOM 0 HB2 PHE A 14 -3.246 -8.121 -3.049 1.00 0.01 H new ATOM 0 HB3 PHE A 14 -4.390 -7.160 -3.965 1.00 0.01 H new ATOM 0 HD1 PHE A 14 -4.703 -8.820 -0.554 1.00 61.31 H new ATOM 0 HD2 PHE A 14 -4.777 -5.190 -2.856 1.00 31.51 H new ATOM 0 HE1 PHE A 14 -5.259 -7.538 1.492 1.00 0.24 H new ATOM 0 HE2 PHE A 14 -5.346 -3.911 -0.811 1.00 35.51 H new ATOM 0 HZ PHE A 14 -5.528 -5.070 1.377 1.00 42.22 H new ATOM 219 N THR A 15 -5.953 -9.372 -5.740 1.00 21.32 N ATOM 220 CA THR A 15 -5.838 -9.523 -7.175 1.00 32.32 C ATOM 221 C THR A 15 -5.259 -8.263 -7.796 1.00 1.53 C ATOM 222 O THR A 15 -5.102 -7.223 -7.157 1.00 42.32 O ATOM 223 CB THR A 15 -7.167 -9.946 -7.811 1.00 4.50 C ATOM 224 OG1 THR A 15 -8.239 -9.090 -7.509 1.00 55.15 O ATOM 225 CG2 THR A 15 -7.518 -11.346 -7.293 1.00 72.03 C ATOM 0 H THR A 15 -6.898 -9.164 -5.417 1.00 21.32 H new ATOM 0 HA THR A 15 -5.140 -10.335 -7.382 1.00 32.32 H new ATOM 0 HB THR A 15 -7.027 -9.915 -8.892 1.00 4.50 H new ATOM 0 HG1 THR A 15 -9.052 -9.417 -7.947 1.00 55.15 H new ATOM 0 HG21 THR A 15 -8.462 -11.670 -7.732 1.00 72.03 H new ATOM 0 HG22 THR A 15 -6.729 -12.045 -7.571 1.00 72.03 H new ATOM 0 HG23 THR A 15 -7.613 -11.319 -6.207 1.00 72.03 H new ATOM 233 N SER A 16 -4.936 -8.381 -9.070 1.00 74.33 N ATOM 234 CA SER A 16 -4.381 -7.373 -9.935 1.00 43.52 C ATOM 235 C SER A 16 -5.177 -6.079 -9.983 1.00 12.32 C ATOM 236 O SER A 16 -4.594 -5.001 -10.090 1.00 64.32 O ATOM 237 CB SER A 16 -4.345 -7.991 -11.320 1.00 63.03 C ATOM 238 OG SER A 16 -5.349 -8.982 -11.535 1.00 4.54 O ATOM 0 H SER A 16 -5.069 -9.264 -9.563 1.00 74.33 H new ATOM 0 HA SER A 16 -3.400 -7.089 -9.554 1.00 43.52 H new ATOM 0 HB2 SER A 16 -4.462 -7.202 -12.063 1.00 63.03 H new ATOM 0 HB3 SER A 16 -3.365 -8.439 -11.482 1.00 63.03 H new ATOM 0 HG SER A 16 -5.269 -9.336 -12.445 1.00 4.54 H new ATOM 244 N GLU A 17 -6.499 -6.181 -9.938 1.00 11.31 N ATOM 245 CA GLU A 17 -7.407 -5.068 -9.943 1.00 53.42 C ATOM 246 C GLU A 17 -7.210 -4.270 -8.664 1.00 31.11 C ATOM 247 O GLU A 17 -6.990 -3.061 -8.694 1.00 23.30 O ATOM 248 CB GLU A 17 -8.792 -5.696 -10.033 1.00 0.33 C ATOM 249 CG GLU A 17 -9.845 -4.616 -10.181 1.00 24.41 C ATOM 250 CD GLU A 17 -11.181 -5.269 -10.489 1.00 34.34 C ATOM 251 OE1 GLU A 17 -11.463 -5.462 -11.694 1.00 42.54 O ATOM 252 OE2 GLU A 17 -11.890 -5.695 -9.552 1.00 51.44 O ATOM 0 H GLU A 17 -6.975 -7.082 -9.896 1.00 11.31 H new ATOM 0 HA GLU A 17 -7.252 -4.373 -10.768 1.00 53.42 H new ATOM 0 HB2 GLU A 17 -8.836 -6.377 -10.883 1.00 0.33 H new ATOM 0 HB3 GLU A 17 -8.990 -6.288 -9.139 1.00 0.33 H new ATOM 0 HG2 GLU A 17 -9.915 -4.030 -9.265 1.00 24.41 H new ATOM 0 HG3 GLU A 17 -9.569 -3.928 -10.980 1.00 24.41 H new ATOM 259 N GLN A 18 -7.225 -4.985 -7.540 1.00 61.11 N ATOM 260 CA GLN A 18 -7.056 -4.404 -6.227 1.00 4.44 C ATOM 261 C GLN A 18 -5.650 -3.801 -6.134 1.00 23.21 C ATOM 262 O GLN A 18 -5.488 -2.746 -5.534 1.00 54.31 O ATOM 263 CB GLN A 18 -7.332 -5.460 -5.123 1.00 73.22 C ATOM 264 CG GLN A 18 -8.494 -6.422 -5.464 1.00 43.55 C ATOM 265 CD GLN A 18 -8.805 -7.460 -4.381 1.00 23.03 C ATOM 266 OE1 GLN A 18 -8.290 -8.574 -4.406 1.00 34.22 O ATOM 267 NE2 GLN A 18 -9.702 -7.212 -3.451 1.00 71.22 N ATOM 0 H GLN A 18 -7.357 -5.996 -7.525 1.00 61.11 H new ATOM 0 HA GLN A 18 -7.779 -3.604 -6.069 1.00 4.44 H new ATOM 0 HB2 GLN A 18 -6.426 -6.043 -4.955 1.00 73.22 H new ATOM 0 HB3 GLN A 18 -7.559 -4.946 -4.189 1.00 73.22 H new ATOM 0 HG2 GLN A 18 -9.392 -5.833 -5.652 1.00 43.55 H new ATOM 0 HG3 GLN A 18 -8.255 -6.944 -6.391 1.00 43.55 H new ATOM 0 HE21 GLN A 18 -10.148 -6.296 -3.404 1.00 71.22 H new ATOM 0 HE22 GLN A 18 -9.951 -7.936 -2.777 1.00 71.22 H new ATOM 276 N LEU A 19 -4.646 -4.408 -6.790 1.00 14.24 N ATOM 277 CA LEU A 19 -3.287 -3.877 -6.810 1.00 41.14 C ATOM 278 C LEU A 19 -3.178 -2.594 -7.632 1.00 33.32 C ATOM 279 O LEU A 19 -2.147 -1.931 -7.550 1.00 21.14 O ATOM 280 CB LEU A 19 -2.339 -4.929 -7.417 1.00 34.34 C ATOM 281 CG LEU A 19 -2.002 -6.105 -6.487 1.00 41.12 C ATOM 282 CD1 LEU A 19 -1.303 -7.190 -7.312 1.00 53.43 C ATOM 283 CD2 LEU A 19 -1.061 -5.696 -5.352 1.00 54.23 C ATOM 0 H LEU A 19 -4.760 -5.275 -7.316 1.00 14.24 H new ATOM 0 HA LEU A 19 -3.013 -3.645 -5.781 1.00 41.14 H new ATOM 0 HB2 LEU A 19 -2.791 -5.322 -8.328 1.00 34.34 H new ATOM 0 HB3 LEU A 19 -1.411 -4.437 -7.708 1.00 34.34 H new ATOM 0 HG LEU A 19 -2.934 -6.460 -6.047 1.00 41.12 H new ATOM 0 HD11 LEU A 19 -1.056 -8.034 -6.668 1.00 53.43 H new ATOM 0 HD12 LEU A 19 -1.966 -7.524 -8.110 1.00 53.43 H new ATOM 0 HD13 LEU A 19 -0.389 -6.785 -7.746 1.00 53.43 H new ATOM 0 HD21 LEU A 19 -0.853 -6.561 -4.722 1.00 54.23 H new ATOM 0 HD22 LEU A 19 -0.128 -5.319 -5.771 1.00 54.23 H new ATOM 0 HD23 LEU A 19 -1.531 -4.916 -4.753 1.00 54.23 H new ATOM 295 N LEU A 20 -4.167 -2.265 -8.461 1.00 14.34 N ATOM 296 CA LEU A 20 -4.107 -1.107 -9.335 1.00 25.31 C ATOM 297 C LEU A 20 -4.549 0.113 -8.537 1.00 41.35 C ATOM 298 O LEU A 20 -3.821 1.104 -8.451 1.00 65.32 O ATOM 299 CB LEU A 20 -4.999 -1.351 -10.564 1.00 54.55 C ATOM 300 CG LEU A 20 -4.410 -0.761 -11.854 1.00 10.44 C ATOM 301 CD1 LEU A 20 -5.325 -1.114 -13.030 1.00 3.41 C ATOM 302 CD2 LEU A 20 -4.203 0.756 -11.775 1.00 34.00 C ATOM 0 H LEU A 20 -5.032 -2.799 -8.542 1.00 14.34 H new ATOM 0 HA LEU A 20 -3.094 -0.934 -9.698 1.00 25.31 H new ATOM 0 HB2 LEU A 20 -5.145 -2.423 -10.694 1.00 54.55 H new ATOM 0 HB3 LEU A 20 -5.982 -0.915 -10.386 1.00 54.55 H new ATOM 0 HG LEU A 20 -3.422 -1.199 -11.998 1.00 10.44 H new ATOM 0 HD11 LEU A 20 -4.913 -0.698 -13.949 1.00 3.41 H new ATOM 0 HD12 LEU A 20 -5.397 -2.198 -13.122 1.00 3.41 H new ATOM 0 HD13 LEU A 20 -6.317 -0.698 -12.857 1.00 3.41 H new ATOM 0 HD21 LEU A 20 -3.785 1.116 -12.715 1.00 34.00 H new ATOM 0 HD22 LEU A 20 -5.160 1.245 -11.593 1.00 34.00 H new ATOM 0 HD23 LEU A 20 -3.517 0.988 -10.960 1.00 34.00 H new ATOM 314 N GLU A 21 -5.736 0.021 -7.934 1.00 50.45 N ATOM 315 CA GLU A 21 -6.403 1.147 -7.292 1.00 51.32 C ATOM 316 C GLU A 21 -5.602 1.633 -6.079 1.00 10.30 C ATOM 317 O GLU A 21 -5.522 2.830 -5.802 1.00 72.04 O ATOM 318 CB GLU A 21 -7.835 0.768 -6.892 1.00 12.43 C ATOM 319 CG GLU A 21 -8.621 0.086 -8.037 1.00 74.31 C ATOM 320 CD GLU A 21 -10.108 0.463 -8.152 1.00 51.55 C ATOM 321 OE1 GLU A 21 -10.594 1.329 -7.394 1.00 11.13 O ATOM 322 OE2 GLU A 21 -10.767 -0.011 -9.109 1.00 12.51 O ATOM 0 H GLU A 21 -6.264 -0.850 -7.879 1.00 50.45 H new ATOM 0 HA GLU A 21 -6.458 1.968 -8.007 1.00 51.32 H new ATOM 0 HB2 GLU A 21 -7.801 0.098 -6.033 1.00 12.43 H new ATOM 0 HB3 GLU A 21 -8.368 1.665 -6.577 1.00 12.43 H new ATOM 0 HG2 GLU A 21 -8.132 0.327 -8.981 1.00 74.31 H new ATOM 0 HG3 GLU A 21 -8.549 -0.994 -7.907 1.00 74.31 H new ATOM 329 N LEU A 22 -4.945 0.689 -5.411 1.00 13.34 N ATOM 330 CA LEU A 22 -3.969 0.903 -4.354 1.00 32.24 C ATOM 331 C LEU A 22 -2.860 1.843 -4.818 1.00 70.25 C ATOM 332 O LEU A 22 -2.538 2.835 -4.158 1.00 5.30 O ATOM 333 CB LEU A 22 -3.399 -0.482 -3.977 1.00 65.34 C ATOM 334 CG LEU A 22 -3.944 -1.081 -2.668 1.00 1.22 C ATOM 335 CD1 LEU A 22 -5.462 -0.960 -2.536 1.00 74.23 C ATOM 336 CD2 LEU A 22 -3.558 -2.561 -2.650 1.00 55.31 C ATOM 0 H LEU A 22 -5.090 -0.302 -5.606 1.00 13.34 H new ATOM 0 HA LEU A 22 -4.436 1.374 -3.489 1.00 32.24 H new ATOM 0 HB2 LEU A 22 -3.608 -1.177 -4.790 1.00 65.34 H new ATOM 0 HB3 LEU A 22 -2.315 -0.401 -3.897 1.00 65.34 H new ATOM 0 HG LEU A 22 -3.515 -0.527 -1.833 1.00 1.22 H new ATOM 0 HD11 LEU A 22 -5.781 -1.401 -1.592 1.00 74.23 H new ATOM 0 HD12 LEU A 22 -5.747 0.092 -2.560 1.00 74.23 H new ATOM 0 HD13 LEU A 22 -5.942 -1.484 -3.362 1.00 74.23 H new ATOM 0 HD21 LEU A 22 -3.928 -3.022 -1.734 1.00 55.31 H new ATOM 0 HD22 LEU A 22 -3.998 -3.062 -3.512 1.00 55.31 H new ATOM 0 HD23 LEU A 22 -2.473 -2.654 -2.691 1.00 55.31 H new ATOM 348 N ARG A 23 -2.237 1.527 -5.954 1.00 30.34 N ATOM 349 CA ARG A 23 -1.016 2.189 -6.369 1.00 64.53 C ATOM 350 C ARG A 23 -1.359 3.551 -6.938 1.00 50.22 C ATOM 351 O ARG A 23 -0.515 4.450 -6.847 1.00 32.34 O ATOM 352 CB ARG A 23 -0.279 1.317 -7.393 1.00 5.03 C ATOM 353 CG ARG A 23 0.269 0.023 -6.763 1.00 54.03 C ATOM 354 CD ARG A 23 0.820 -0.942 -7.820 1.00 13.43 C ATOM 355 NE ARG A 23 1.959 -0.360 -8.542 1.00 45.32 N ATOM 356 CZ ARG A 23 2.981 -1.016 -9.095 1.00 31.10 C ATOM 357 NH1 ARG A 23 3.059 -2.344 -9.068 1.00 43.15 N ATOM 358 NH2 ARG A 23 3.941 -0.308 -9.670 1.00 3.31 N ATOM 0 H ARG A 23 -2.567 0.811 -6.602 1.00 30.34 H new ATOM 0 HA ARG A 23 -0.353 2.332 -5.516 1.00 64.53 H new ATOM 0 HB2 ARG A 23 -0.957 1.064 -8.208 1.00 5.03 H new ATOM 0 HB3 ARG A 23 0.544 1.885 -7.827 1.00 5.03 H new ATOM 0 HG2 ARG A 23 1.058 0.271 -6.053 1.00 54.03 H new ATOM 0 HG3 ARG A 23 -0.524 -0.470 -6.200 1.00 54.03 H new ATOM 0 HD2 ARG A 23 1.129 -1.871 -7.340 1.00 13.43 H new ATOM 0 HD3 ARG A 23 0.031 -1.196 -8.528 1.00 13.43 H new ATOM 0 HE ARG A 23 1.970 0.656 -8.630 1.00 45.32 H new ATOM 0 HH11 ARG A 23 2.325 -2.889 -8.616 1.00 43.15 H new ATOM 0 HH12 ARG A 23 3.853 -2.817 -9.500 1.00 43.15 H new ATOM 0 HH21 ARG A 23 3.886 0.710 -9.682 1.00 3.31 H new ATOM 0 HH22 ARG A 23 4.735 -0.781 -10.101 1.00 3.31 H new ATOM 372 N LYS A 24 -2.569 3.725 -7.500 1.00 23.21 N ATOM 373 CA LYS A 24 -2.957 5.040 -7.988 1.00 63.35 C ATOM 374 C LYS A 24 -3.194 5.998 -6.830 1.00 51.34 C ATOM 375 O LYS A 24 -2.858 7.173 -6.950 1.00 10.10 O ATOM 376 CB LYS A 24 -4.069 5.020 -9.056 1.00 53.35 C ATOM 377 CG LYS A 24 -5.501 4.646 -8.650 1.00 52.54 C ATOM 378 CD LYS A 24 -6.332 5.767 -8.001 1.00 22.13 C ATOM 379 CE LYS A 24 -7.716 5.247 -7.578 1.00 34.10 C ATOM 380 NZ LYS A 24 -8.766 5.508 -8.587 1.00 50.31 N ATOM 0 H LYS A 24 -3.268 2.992 -7.621 1.00 23.21 H new ATOM 0 HA LYS A 24 -2.111 5.438 -8.548 1.00 63.35 H new ATOM 0 HB2 LYS A 24 -4.106 6.011 -9.507 1.00 53.35 H new ATOM 0 HB3 LYS A 24 -3.759 4.326 -9.837 1.00 53.35 H new ATOM 0 HG2 LYS A 24 -6.029 4.296 -9.537 1.00 52.54 H new ATOM 0 HG3 LYS A 24 -5.453 3.807 -7.955 1.00 52.54 H new ATOM 0 HD2 LYS A 24 -5.805 6.160 -7.131 1.00 22.13 H new ATOM 0 HD3 LYS A 24 -6.448 6.593 -8.703 1.00 22.13 H new ATOM 0 HE2 LYS A 24 -7.654 4.174 -7.395 1.00 34.10 H new ATOM 0 HE3 LYS A 24 -8.001 5.715 -6.636 1.00 34.10 H new ATOM 0 HZ1 LYS A 24 -9.675 5.135 -8.246 1.00 50.31 H new ATOM 0 HZ2 LYS A 24 -8.849 6.533 -8.745 1.00 50.31 H new ATOM 0 HZ3 LYS A 24 -8.513 5.040 -9.480 1.00 50.31 H new ATOM 394 N GLU A 25 -3.716 5.518 -5.700 1.00 12.53 N ATOM 395 CA GLU A 25 -3.896 6.389 -4.547 1.00 74.21 C ATOM 396 C GLU A 25 -2.550 6.729 -3.913 1.00 3.13 C ATOM 397 O GLU A 25 -2.379 7.852 -3.445 1.00 23.32 O ATOM 398 CB GLU A 25 -4.858 5.764 -3.526 1.00 32.22 C ATOM 399 CG GLU A 25 -6.331 5.822 -3.960 1.00 34.41 C ATOM 400 CD GLU A 25 -6.970 7.213 -3.841 1.00 32.30 C ATOM 401 OE1 GLU A 25 -6.410 8.219 -4.323 1.00 64.44 O ATOM 402 OE2 GLU A 25 -8.074 7.349 -3.260 1.00 13.11 O ATOM 0 H GLU A 25 -4.014 4.552 -5.563 1.00 12.53 H new ATOM 0 HA GLU A 25 -4.347 7.320 -4.890 1.00 74.21 H new ATOM 0 HB2 GLU A 25 -4.576 4.724 -3.362 1.00 32.22 H new ATOM 0 HB3 GLU A 25 -4.748 6.279 -2.572 1.00 32.22 H new ATOM 0 HG2 GLU A 25 -6.406 5.488 -4.995 1.00 34.41 H new ATOM 0 HG3 GLU A 25 -6.904 5.119 -3.355 1.00 34.41 H new ATOM 409 N PHE A 26 -1.573 5.818 -3.905 1.00 30.54 N ATOM 410 CA PHE A 26 -0.321 6.058 -3.193 1.00 41.13 C ATOM 411 C PHE A 26 0.475 7.245 -3.752 1.00 2.21 C ATOM 412 O PHE A 26 0.997 8.046 -2.968 1.00 2.04 O ATOM 413 CB PHE A 26 0.538 4.796 -3.181 1.00 11.22 C ATOM 414 CG PHE A 26 1.831 5.007 -2.418 1.00 11.13 C ATOM 415 CD1 PHE A 26 1.855 4.867 -1.018 1.00 72.35 C ATOM 416 CD2 PHE A 26 3.012 5.350 -3.103 1.00 33.30 C ATOM 417 CE1 PHE A 26 3.068 4.978 -0.320 1.00 65.15 C ATOM 418 CE2 PHE A 26 4.229 5.446 -2.408 1.00 70.55 C ATOM 419 CZ PHE A 26 4.259 5.238 -1.020 1.00 64.45 C ATOM 0 H PHE A 26 -1.626 4.917 -4.380 1.00 30.54 H new ATOM 0 HA PHE A 26 -0.592 6.321 -2.171 1.00 41.13 H new ATOM 0 HB2 PHE A 26 -0.023 3.978 -2.728 1.00 11.22 H new ATOM 0 HB3 PHE A 26 0.764 4.499 -4.205 1.00 11.22 H new ATOM 0 HD1 PHE A 26 0.939 4.674 -0.480 1.00 72.35 H new ATOM 0 HD2 PHE A 26 2.982 5.540 -4.166 1.00 33.30 H new ATOM 0 HE1 PHE A 26 3.086 4.864 0.754 1.00 65.15 H new ATOM 0 HE2 PHE A 26 5.139 5.679 -2.940 1.00 70.55 H new ATOM 0 HZ PHE A 26 5.199 5.278 -0.489 1.00 64.45 H new ATOM 429 N HIS A 27 0.590 7.368 -5.083 1.00 10.11 N ATOM 430 CA HIS A 27 1.304 8.497 -5.696 1.00 73.55 C ATOM 431 C HIS A 27 0.461 9.781 -5.727 1.00 33.55 C ATOM 432 O HIS A 27 0.913 10.795 -6.263 1.00 65.14 O ATOM 433 CB HIS A 27 1.913 8.136 -7.065 1.00 25.11 C ATOM 434 CG HIS A 27 1.008 8.118 -8.274 1.00 54.25 C ATOM 435 ND1 HIS A 27 1.266 8.728 -9.485 1.00 21.23 N ATOM 436 CD2 HIS A 27 -0.123 7.368 -8.433 1.00 43.23 C ATOM 437 CE1 HIS A 27 0.318 8.342 -10.357 1.00 14.54 C ATOM 438 NE2 HIS A 27 -0.557 7.516 -9.755 1.00 70.23 N ATOM 0 H HIS A 27 0.200 6.704 -5.752 1.00 10.11 H new ATOM 0 HA HIS A 27 2.150 8.718 -5.046 1.00 73.55 H new ATOM 0 HB2 HIS A 27 2.720 8.841 -7.265 1.00 25.11 H new ATOM 0 HB3 HIS A 27 2.367 7.149 -6.976 1.00 25.11 H new ATOM 0 HD2 HIS A 27 -0.598 6.767 -7.672 1.00 43.23 H new ATOM 0 HE1 HIS A 27 0.266 8.650 -11.391 1.00 14.54 H new ATOM 0 HE2 HIS A 27 -1.377 7.082 -10.180 1.00 70.23 H new ATOM 446 N CYS A 28 -0.748 9.736 -5.153 1.00 30.21 N ATOM 447 CA CYS A 28 -1.703 10.826 -5.095 1.00 30.51 C ATOM 448 C CYS A 28 -1.820 11.365 -3.662 1.00 34.35 C ATOM 449 O CYS A 28 -1.761 12.576 -3.459 1.00 52.30 O ATOM 450 CB CYS A 28 -3.041 10.310 -5.647 1.00 53.23 C ATOM 451 SG CYS A 28 -4.134 11.692 -6.073 1.00 32.23 S ATOM 0 H CYS A 28 -1.094 8.892 -4.697 1.00 30.21 H new ATOM 0 HA CYS A 28 -1.373 11.667 -5.705 1.00 30.51 H new ATOM 0 HB2 CYS A 28 -2.863 9.695 -6.529 1.00 53.23 H new ATOM 0 HB3 CYS A 28 -3.524 9.673 -4.906 1.00 53.23 H new ATOM 0 HG CYS A 28 -5.256 11.230 -6.539 1.00 32.23 H new ATOM 457 N LYS A 29 -2.002 10.495 -2.664 1.00 10.05 N ATOM 458 CA LYS A 29 -2.382 10.868 -1.304 1.00 21.25 C ATOM 459 C LYS A 29 -1.217 10.687 -0.343 1.00 61.12 C ATOM 460 O LYS A 29 -0.595 9.624 -0.302 1.00 52.43 O ATOM 461 CB LYS A 29 -3.566 10.005 -0.842 1.00 30.34 C ATOM 462 CG LYS A 29 -4.874 10.415 -1.527 1.00 13.14 C ATOM 463 CD LYS A 29 -6.043 9.565 -1.010 1.00 72.12 C ATOM 464 CE LYS A 29 -7.412 10.143 -1.395 1.00 62.14 C ATOM 465 NZ LYS A 29 -7.607 10.254 -2.855 1.00 73.12 N ATOM 0 H LYS A 29 -1.886 9.489 -2.785 1.00 10.05 H new ATOM 0 HA LYS A 29 -2.669 11.920 -1.306 1.00 21.25 H new ATOM 0 HB2 LYS A 29 -3.357 8.957 -1.057 1.00 30.34 H new ATOM 0 HB3 LYS A 29 -3.679 10.093 0.239 1.00 30.34 H new ATOM 0 HG2 LYS A 29 -5.074 11.470 -1.340 1.00 13.14 H new ATOM 0 HG3 LYS A 29 -4.779 10.295 -2.606 1.00 13.14 H new ATOM 0 HD2 LYS A 29 -5.955 8.554 -1.408 1.00 72.12 H new ATOM 0 HD3 LYS A 29 -5.978 9.487 0.075 1.00 72.12 H new ATOM 0 HE2 LYS A 29 -8.196 9.512 -0.977 1.00 62.14 H new ATOM 0 HE3 LYS A 29 -7.523 11.129 -0.944 1.00 62.14 H new ATOM 0 HZ1 LYS A 29 -8.559 9.918 -3.105 1.00 73.12 H new ATOM 0 HZ2 LYS A 29 -7.504 11.248 -3.144 1.00 73.12 H new ATOM 0 HZ3 LYS A 29 -6.896 9.675 -3.345 1.00 73.12 H new ATOM 479 N LYS A 30 -1.012 11.678 0.525 1.00 2.15 N ATOM 480 CA LYS A 30 -0.103 11.596 1.669 1.00 21.35 C ATOM 481 C LYS A 30 -0.532 10.521 2.675 1.00 34.35 C ATOM 482 O LYS A 30 0.328 9.856 3.251 1.00 44.33 O ATOM 483 CB LYS A 30 0.025 12.978 2.336 1.00 23.42 C ATOM 484 CG LYS A 30 -1.325 13.582 2.786 1.00 61.11 C ATOM 485 CD LYS A 30 -1.577 14.990 2.225 1.00 63.31 C ATOM 486 CE LYS A 30 -0.891 16.026 3.121 1.00 1.34 C ATOM 487 NZ LYS A 30 -0.693 17.321 2.441 1.00 31.41 N ATOM 0 H LYS A 30 -1.483 12.580 0.451 1.00 2.15 H new ATOM 0 HA LYS A 30 0.877 11.293 1.300 1.00 21.35 H new ATOM 0 HB2 LYS A 30 0.681 12.893 3.202 1.00 23.42 H new ATOM 0 HB3 LYS A 30 0.505 13.665 1.638 1.00 23.42 H new ATOM 0 HG2 LYS A 30 -2.134 12.923 2.471 1.00 61.11 H new ATOM 0 HG3 LYS A 30 -1.353 13.622 3.875 1.00 61.11 H new ATOM 0 HD2 LYS A 30 -1.193 15.062 1.207 1.00 63.31 H new ATOM 0 HD3 LYS A 30 -2.648 15.188 2.176 1.00 63.31 H new ATOM 0 HE2 LYS A 30 -1.490 16.179 4.018 1.00 1.34 H new ATOM 0 HE3 LYS A 30 0.075 15.638 3.445 1.00 1.34 H new ATOM 0 HZ1 LYS A 30 -0.226 17.986 3.090 1.00 31.41 H new ATOM 0 HZ2 LYS A 30 -0.099 17.184 1.599 1.00 31.41 H new ATOM 0 HZ3 LYS A 30 -1.615 17.707 2.155 1.00 31.41 H new ATOM 501 N TYR A 31 -1.835 10.340 2.906 1.00 10.24 N ATOM 502 CA TYR A 31 -2.408 9.250 3.685 1.00 31.33 C ATOM 503 C TYR A 31 -3.900 9.163 3.360 1.00 10.33 C ATOM 504 O TYR A 31 -4.471 10.121 2.841 1.00 65.24 O ATOM 505 CB TYR A 31 -2.208 9.471 5.202 1.00 70.53 C ATOM 506 CG TYR A 31 -2.828 10.748 5.747 1.00 63.13 C ATOM 507 CD1 TYR A 31 -4.168 10.776 6.177 1.00 14.11 C ATOM 508 CD2 TYR A 31 -2.073 11.932 5.776 1.00 25.55 C ATOM 509 CE1 TYR A 31 -4.769 11.970 6.609 1.00 5.44 C ATOM 510 CE2 TYR A 31 -2.673 13.141 6.162 1.00 72.24 C ATOM 511 CZ TYR A 31 -4.020 13.165 6.578 1.00 3.14 C ATOM 512 OH TYR A 31 -4.572 14.350 6.943 1.00 64.30 O ATOM 0 H TYR A 31 -2.543 10.976 2.539 1.00 10.24 H new ATOM 0 HA TYR A 31 -1.903 8.320 3.424 1.00 31.33 H new ATOM 0 HB2 TYR A 31 -2.631 8.621 5.738 1.00 70.53 H new ATOM 0 HB3 TYR A 31 -1.139 9.483 5.416 1.00 70.53 H new ATOM 0 HD1 TYR A 31 -4.745 9.863 6.175 1.00 14.11 H new ATOM 0 HD2 TYR A 31 -1.029 11.912 5.501 1.00 25.55 H new ATOM 0 HE1 TYR A 31 -5.790 11.973 6.960 1.00 5.44 H new ATOM 0 HE2 TYR A 31 -2.100 14.057 6.140 1.00 72.24 H new ATOM 0 HH TYR A 31 -3.904 15.062 6.858 1.00 64.30 H new ATOM 522 N LEU A 32 -4.539 8.044 3.704 1.00 11.40 N ATOM 523 CA LEU A 32 -5.984 7.849 3.667 1.00 45.11 C ATOM 524 C LEU A 32 -6.585 8.350 4.983 1.00 12.04 C ATOM 525 O LEU A 32 -6.204 7.829 6.037 1.00 62.35 O ATOM 526 CB LEU A 32 -6.260 6.337 3.505 1.00 11.40 C ATOM 527 CG LEU A 32 -6.227 5.836 2.050 1.00 71.45 C ATOM 528 CD1 LEU A 32 -5.017 6.284 1.237 1.00 23.32 C ATOM 529 CD2 LEU A 32 -6.267 4.305 1.976 1.00 31.13 C ATOM 0 H LEU A 32 -4.040 7.216 4.029 1.00 11.40 H new ATOM 0 HA LEU A 32 -6.430 8.399 2.838 1.00 45.11 H new ATOM 0 HB2 LEU A 32 -5.522 5.782 4.084 1.00 11.40 H new ATOM 0 HB3 LEU A 32 -7.237 6.111 3.932 1.00 11.40 H new ATOM 0 HG LEU A 32 -7.118 6.289 1.615 1.00 71.45 H new ATOM 0 HD11 LEU A 32 -5.087 5.879 0.227 1.00 23.32 H new ATOM 0 HD12 LEU A 32 -4.993 7.373 1.191 1.00 23.32 H new ATOM 0 HD13 LEU A 32 -4.105 5.920 1.711 1.00 23.32 H new ATOM 0 HD21 LEU A 32 -6.242 3.990 0.933 1.00 31.13 H new ATOM 0 HD22 LEU A 32 -5.405 3.893 2.500 1.00 31.13 H new ATOM 0 HD23 LEU A 32 -7.183 3.942 2.443 1.00 31.13 H new ATOM 541 N SER A 33 -7.513 9.309 4.958 1.00 53.21 N ATOM 542 CA SER A 33 -8.460 9.577 6.052 1.00 1.33 C ATOM 543 C SER A 33 -9.311 8.333 6.349 1.00 44.44 C ATOM 544 O SER A 33 -9.267 7.375 5.586 1.00 61.34 O ATOM 545 CB SER A 33 -9.401 10.720 5.655 1.00 54.33 C ATOM 546 OG SER A 33 -8.741 11.961 5.598 1.00 63.23 O ATOM 0 H SER A 33 -7.633 9.936 4.162 1.00 53.21 H new ATOM 0 HA SER A 33 -7.886 9.847 6.938 1.00 1.33 H new ATOM 0 HB2 SER A 33 -9.844 10.502 4.683 1.00 54.33 H new ATOM 0 HB3 SER A 33 -10.220 10.779 6.372 1.00 54.33 H new ATOM 0 HG SER A 33 -9.379 12.659 5.340 1.00 63.23 H new ATOM 552 N LEU A 34 -10.161 8.355 7.383 1.00 71.31 N ATOM 553 CA LEU A 34 -11.061 7.246 7.721 1.00 44.01 C ATOM 554 C LEU A 34 -11.929 6.881 6.522 1.00 5.41 C ATOM 555 O LEU A 34 -11.940 5.735 6.085 1.00 13.21 O ATOM 556 CB LEU A 34 -11.955 7.636 8.915 1.00 64.15 C ATOM 557 CG LEU A 34 -11.380 7.302 10.300 1.00 24.42 C ATOM 558 CD1 LEU A 34 -11.521 5.808 10.614 1.00 64.13 C ATOM 559 CD2 LEU A 34 -9.923 7.747 10.485 1.00 43.33 C ATOM 0 H LEU A 34 -10.244 9.151 8.015 1.00 71.31 H new ATOM 0 HA LEU A 34 -10.458 6.380 7.994 1.00 44.01 H new ATOM 0 HB2 LEU A 34 -12.148 8.708 8.869 1.00 64.15 H new ATOM 0 HB3 LEU A 34 -12.916 7.134 8.808 1.00 64.15 H new ATOM 0 HG LEU A 34 -11.975 7.877 11.009 1.00 24.42 H new ATOM 0 HD11 LEU A 34 -11.105 5.603 11.600 1.00 64.13 H new ATOM 0 HD12 LEU A 34 -12.575 5.531 10.600 1.00 64.13 H new ATOM 0 HD13 LEU A 34 -10.983 5.226 9.865 1.00 64.13 H new ATOM 0 HD21 LEU A 34 -9.585 7.478 11.486 1.00 43.33 H new ATOM 0 HD22 LEU A 34 -9.295 7.252 9.745 1.00 43.33 H new ATOM 0 HD23 LEU A 34 -9.853 8.827 10.356 1.00 43.33 H new ATOM 571 N THR A 35 -12.630 7.869 5.976 1.00 73.11 N ATOM 572 CA THR A 35 -13.527 7.697 4.847 1.00 23.20 C ATOM 573 C THR A 35 -12.763 7.185 3.622 1.00 22.32 C ATOM 574 O THR A 35 -13.203 6.245 2.974 1.00 24.52 O ATOM 575 CB THR A 35 -14.198 9.048 4.592 1.00 50.03 C ATOM 576 OG1 THR A 35 -14.641 9.586 5.821 1.00 44.24 O ATOM 577 CG2 THR A 35 -15.398 8.946 3.657 1.00 3.44 C ATOM 0 H THR A 35 -12.587 8.830 6.315 1.00 73.11 H new ATOM 0 HA THR A 35 -14.289 6.947 5.059 1.00 23.20 H new ATOM 0 HB THR A 35 -13.454 9.687 4.116 1.00 50.03 H new ATOM 0 HG1 THR A 35 -15.070 10.453 5.663 1.00 44.24 H new ATOM 0 HG21 THR A 35 -15.833 9.935 3.514 1.00 3.44 H new ATOM 0 HG22 THR A 35 -15.077 8.548 2.695 1.00 3.44 H new ATOM 0 HG23 THR A 35 -16.144 8.282 4.094 1.00 3.44 H new ATOM 585 N GLU A 36 -11.596 7.747 3.314 1.00 70.34 N ATOM 586 CA GLU A 36 -10.729 7.299 2.228 1.00 51.32 C ATOM 587 C GLU A 36 -10.328 5.829 2.423 1.00 10.33 C ATOM 588 O GLU A 36 -10.462 5.013 1.515 1.00 64.53 O ATOM 589 CB GLU A 36 -9.535 8.260 2.161 1.00 21.42 C ATOM 590 CG GLU A 36 -9.920 9.664 1.643 1.00 72.45 C ATOM 591 CD GLU A 36 -8.943 10.794 2.015 1.00 23.52 C ATOM 592 OE1 GLU A 36 -7.779 10.537 2.402 1.00 72.32 O ATOM 593 OE2 GLU A 36 -9.343 11.979 1.960 1.00 5.02 O ATOM 0 H GLU A 36 -11.219 8.545 3.825 1.00 70.34 H new ATOM 0 HA GLU A 36 -11.246 7.326 1.269 1.00 51.32 H new ATOM 0 HB2 GLU A 36 -9.094 8.353 3.153 1.00 21.42 H new ATOM 0 HB3 GLU A 36 -8.770 7.836 1.511 1.00 21.42 H new ATOM 0 HG2 GLU A 36 -10.004 9.622 0.557 1.00 72.45 H new ATOM 0 HG3 GLU A 36 -10.907 9.918 2.030 1.00 72.45 H new ATOM 600 N ARG A 37 -9.939 5.462 3.644 1.00 32.21 N ATOM 601 CA ARG A 37 -9.631 4.096 4.078 1.00 52.12 C ATOM 602 C ARG A 37 -10.840 3.157 4.068 1.00 44.12 C ATOM 603 O ARG A 37 -10.673 1.959 4.293 1.00 3.21 O ATOM 604 CB ARG A 37 -9.015 4.168 5.481 1.00 62.41 C ATOM 605 CG ARG A 37 -8.041 3.027 5.810 1.00 70.43 C ATOM 606 CD ARG A 37 -8.327 2.494 7.224 1.00 15.13 C ATOM 607 NE ARG A 37 -8.106 3.498 8.282 1.00 73.31 N ATOM 608 CZ ARG A 37 -8.713 3.550 9.476 1.00 3.11 C ATOM 609 NH1 ARG A 37 -9.678 2.702 9.804 1.00 20.43 N ATOM 610 NH2 ARG A 37 -8.354 4.462 10.373 1.00 34.42 N ATOM 0 H ARG A 37 -9.824 6.142 4.396 1.00 32.21 H new ATOM 0 HA ARG A 37 -8.930 3.668 3.361 1.00 52.12 H new ATOM 0 HB2 ARG A 37 -8.490 5.118 5.585 1.00 62.41 H new ATOM 0 HB3 ARG A 37 -9.819 4.166 6.217 1.00 62.41 H new ATOM 0 HG2 ARG A 37 -8.146 2.224 5.080 1.00 70.43 H new ATOM 0 HG3 ARG A 37 -7.013 3.384 5.746 1.00 70.43 H new ATOM 0 HD2 ARG A 37 -9.359 2.147 7.272 1.00 15.13 H new ATOM 0 HD3 ARG A 37 -7.691 1.630 7.414 1.00 15.13 H new ATOM 0 HE ARG A 37 -7.421 4.228 8.085 1.00 73.31 H new ATOM 0 HH11 ARG A 37 -9.976 1.987 9.140 1.00 20.43 H new ATOM 0 HH12 ARG A 37 -10.122 2.765 10.720 1.00 20.43 H new ATOM 0 HH21 ARG A 37 -7.613 5.128 10.155 1.00 34.42 H new ATOM 0 HH22 ARG A 37 -8.820 4.496 11.280 1.00 34.42 H new ATOM 624 N SER A 38 -12.029 3.687 3.811 1.00 50.22 N ATOM 625 CA SER A 38 -13.288 2.972 3.700 1.00 14.31 C ATOM 626 C SER A 38 -13.749 2.937 2.228 1.00 21.50 C ATOM 627 O SER A 38 -14.342 1.945 1.798 1.00 3.42 O ATOM 628 CB SER A 38 -14.257 3.666 4.671 1.00 3.14 C ATOM 629 OG SER A 38 -15.594 3.256 4.539 1.00 41.22 O ATOM 0 H SER A 38 -12.144 4.690 3.666 1.00 50.22 H new ATOM 0 HA SER A 38 -13.217 1.921 3.981 1.00 14.31 H new ATOM 0 HB2 SER A 38 -13.929 3.475 5.693 1.00 3.14 H new ATOM 0 HB3 SER A 38 -14.202 4.743 4.514 1.00 3.14 H new ATOM 0 HG SER A 38 -16.149 3.737 5.188 1.00 41.22 H new ATOM 635 N GLN A 39 -13.441 3.960 1.421 1.00 45.33 N ATOM 636 CA GLN A 39 -13.616 3.980 -0.028 1.00 42.54 C ATOM 637 C GLN A 39 -12.752 2.885 -0.647 1.00 23.41 C ATOM 638 O GLN A 39 -13.297 1.948 -1.228 1.00 22.14 O ATOM 639 CB GLN A 39 -13.260 5.381 -0.591 1.00 5.53 C ATOM 640 CG GLN A 39 -14.272 6.452 -0.147 1.00 53.25 C ATOM 641 CD GLN A 39 -13.943 7.922 -0.453 1.00 72.31 C ATOM 642 OE1 GLN A 39 -14.856 8.723 -0.648 1.00 25.40 O ATOM 643 NE2 GLN A 39 -12.697 8.372 -0.414 1.00 12.12 N ATOM 0 H GLN A 39 -13.047 4.830 1.779 1.00 45.33 H new ATOM 0 HA GLN A 39 -14.658 3.784 -0.283 1.00 42.54 H new ATOM 0 HB2 GLN A 39 -12.262 5.664 -0.256 1.00 5.53 H new ATOM 0 HB3 GLN A 39 -13.231 5.338 -1.680 1.00 5.53 H new ATOM 0 HG2 GLN A 39 -15.230 6.220 -0.612 1.00 53.25 H new ATOM 0 HG3 GLN A 39 -14.409 6.357 0.930 1.00 53.25 H new ATOM 0 HE21 GLN A 39 -11.926 7.724 -0.253 1.00 12.12 H new ATOM 0 HE22 GLN A 39 -12.509 9.366 -0.544 1.00 12.12 H new ATOM 652 N ILE A 40 -11.432 2.937 -0.439 1.00 10.43 N ATOM 653 CA ILE A 40 -10.455 1.997 -1.003 1.00 45.01 C ATOM 654 C ILE A 40 -10.599 0.603 -0.389 1.00 53.33 C ATOM 655 O ILE A 40 -10.011 -0.352 -0.881 1.00 11.42 O ATOM 656 CB ILE A 40 -9.025 2.591 -0.858 1.00 65.25 C ATOM 657 CG1 ILE A 40 -8.941 4.023 -1.420 1.00 22.20 C ATOM 658 CG2 ILE A 40 -7.902 1.768 -1.525 1.00 41.24 C ATOM 659 CD1 ILE A 40 -9.557 4.149 -2.812 1.00 43.53 C ATOM 0 H ILE A 40 -11.001 3.655 0.143 1.00 10.43 H new ATOM 0 HA ILE A 40 -10.649 1.863 -2.067 1.00 45.01 H new ATOM 0 HB ILE A 40 -8.859 2.574 0.219 1.00 65.25 H new ATOM 0 HG12 ILE A 40 -9.449 4.706 -0.739 1.00 22.20 H new ATOM 0 HG13 ILE A 40 -7.896 4.332 -1.460 1.00 22.20 H new ATOM 0 HG21 ILE A 40 -6.945 2.265 -1.368 1.00 41.24 H new ATOM 0 HG22 ILE A 40 -7.870 0.772 -1.084 1.00 41.24 H new ATOM 0 HG23 ILE A 40 -8.097 1.686 -2.594 1.00 41.24 H new ATOM 0 HD11 ILE A 40 -9.469 5.179 -3.157 1.00 43.53 H new ATOM 0 HD12 ILE A 40 -9.033 3.489 -3.503 1.00 43.53 H new ATOM 0 HD13 ILE A 40 -10.610 3.869 -2.771 1.00 43.53 H new ATOM 671 N ALA A 41 -11.419 0.462 0.650 1.00 30.31 N ATOM 672 CA ALA A 41 -11.837 -0.819 1.204 1.00 22.11 C ATOM 673 C ALA A 41 -13.004 -1.343 0.376 1.00 12.32 C ATOM 674 O ALA A 41 -12.861 -2.367 -0.289 1.00 31.32 O ATOM 675 CB ALA A 41 -12.202 -0.656 2.679 1.00 0.40 C ATOM 0 H ALA A 41 -11.821 1.260 1.142 1.00 30.31 H new ATOM 0 HA ALA A 41 -11.025 -1.545 1.157 1.00 22.11 H new ATOM 0 HB1 ALA A 41 -12.513 -1.618 3.085 1.00 0.40 H new ATOM 0 HB2 ALA A 41 -11.335 -0.293 3.230 1.00 0.40 H new ATOM 0 HB3 ALA A 41 -13.019 0.060 2.775 1.00 0.40 H new ATOM 681 N HIS A 42 -14.140 -0.642 0.365 1.00 32.43 N ATOM 682 CA HIS A 42 -15.338 -1.168 -0.270 1.00 21.20 C ATOM 683 C HIS A 42 -15.144 -1.324 -1.781 1.00 20.11 C ATOM 684 O HIS A 42 -15.611 -2.311 -2.353 1.00 13.22 O ATOM 685 CB HIS A 42 -16.540 -0.272 0.055 1.00 13.32 C ATOM 686 CG HIS A 42 -17.864 -0.989 -0.093 1.00 74.21 C ATOM 687 ND1 HIS A 42 -18.728 -1.285 0.939 1.00 0.41 N ATOM 688 CD2 HIS A 42 -18.402 -1.518 -1.240 1.00 55.55 C ATOM 689 CE1 HIS A 42 -19.755 -1.981 0.430 1.00 42.11 C ATOM 690 NE2 HIS A 42 -19.589 -2.171 -0.886 1.00 53.35 N ATOM 0 H HIS A 42 -14.250 0.281 0.785 1.00 32.43 H new ATOM 0 HA HIS A 42 -15.535 -2.163 0.129 1.00 21.20 H new ATOM 0 HB2 HIS A 42 -16.445 0.099 1.076 1.00 13.32 H new ATOM 0 HB3 HIS A 42 -16.527 0.597 -0.603 1.00 13.32 H new ATOM 0 HD2 HIS A 42 -17.986 -1.444 -2.234 1.00 55.55 H new ATOM 0 HE1 HIS A 42 -20.599 -2.339 1.001 1.00 42.11 H new ATOM 0 HE2 HIS A 42 -20.207 -2.691 -1.509 1.00 53.35 H new ATOM 698 N ALA A 43 -14.413 -0.404 -2.420 1.00 25.42 N ATOM 699 CA ALA A 43 -14.204 -0.394 -3.867 1.00 34.04 C ATOM 700 C ALA A 43 -13.579 -1.694 -4.370 1.00 30.32 C ATOM 701 O ALA A 43 -13.810 -2.077 -5.513 1.00 61.31 O ATOM 702 CB ALA A 43 -13.299 0.782 -4.242 1.00 72.31 C ATOM 0 H ALA A 43 -13.945 0.363 -1.938 1.00 25.42 H new ATOM 0 HA ALA A 43 -15.181 -0.292 -4.340 1.00 34.04 H new ATOM 0 HB1 ALA A 43 -13.142 0.791 -5.321 1.00 72.31 H new ATOM 0 HB2 ALA A 43 -13.771 1.716 -3.936 1.00 72.31 H new ATOM 0 HB3 ALA A 43 -12.339 0.678 -3.737 1.00 72.31 H new ATOM 708 N LEU A 44 -12.809 -2.373 -3.516 1.00 34.12 N ATOM 709 CA LEU A 44 -12.083 -3.595 -3.834 1.00 44.51 C ATOM 710 C LEU A 44 -12.469 -4.680 -2.826 1.00 43.43 C ATOM 711 O LEU A 44 -11.770 -5.678 -2.714 1.00 34.34 O ATOM 712 CB LEU A 44 -10.546 -3.387 -3.941 1.00 75.11 C ATOM 713 CG LEU A 44 -10.029 -1.936 -3.974 1.00 60.22 C ATOM 714 CD1 LEU A 44 -8.556 -1.854 -3.582 1.00 2.52 C ATOM 715 CD2 LEU A 44 -10.193 -1.344 -5.369 1.00 24.14 C ATOM 0 H LEU A 44 -12.672 -2.072 -2.551 1.00 34.12 H new ATOM 0 HA LEU A 44 -12.377 -3.921 -4.832 1.00 44.51 H new ATOM 0 HB2 LEU A 44 -10.078 -3.893 -3.096 1.00 75.11 H new ATOM 0 HB3 LEU A 44 -10.200 -3.889 -4.845 1.00 75.11 H new ATOM 0 HG LEU A 44 -10.620 -1.371 -3.253 1.00 60.22 H new ATOM 0 HD11 LEU A 44 -8.227 -0.815 -3.617 1.00 2.52 H new ATOM 0 HD12 LEU A 44 -8.426 -2.242 -2.572 1.00 2.52 H new ATOM 0 HD13 LEU A 44 -7.961 -2.446 -4.277 1.00 2.52 H new ATOM 0 HD21 LEU A 44 -9.823 -0.319 -5.375 1.00 24.14 H new ATOM 0 HD22 LEU A 44 -9.626 -1.939 -6.085 1.00 24.14 H new ATOM 0 HD23 LEU A 44 -11.247 -1.351 -5.646 1.00 24.14 H new ATOM 727 N LYS A 45 -13.591 -4.528 -2.113 1.00 15.33 N ATOM 728 CA LYS A 45 -14.267 -5.593 -1.369 1.00 75.43 C ATOM 729 C LYS A 45 -13.486 -6.131 -0.164 1.00 24.02 C ATOM 730 O LYS A 45 -13.882 -7.150 0.410 1.00 74.21 O ATOM 731 CB LYS A 45 -14.687 -6.695 -2.366 1.00 73.25 C ATOM 732 CG LYS A 45 -15.754 -6.142 -3.331 1.00 43.24 C ATOM 733 CD LYS A 45 -16.036 -7.059 -4.524 1.00 44.53 C ATOM 734 CE LYS A 45 -16.831 -8.305 -4.155 1.00 72.05 C ATOM 735 NZ LYS A 45 -18.209 -7.972 -3.742 1.00 2.32 N ATOM 0 H LYS A 45 -14.068 -3.630 -2.037 1.00 15.33 H new ATOM 0 HA LYS A 45 -15.154 -5.165 -0.902 1.00 75.43 H new ATOM 0 HB2 LYS A 45 -13.819 -7.041 -2.927 1.00 73.25 H new ATOM 0 HB3 LYS A 45 -15.082 -7.556 -1.827 1.00 73.25 H new ATOM 0 HG2 LYS A 45 -16.681 -5.981 -2.781 1.00 43.24 H new ATOM 0 HG3 LYS A 45 -15.429 -5.169 -3.700 1.00 43.24 H new ATOM 0 HD2 LYS A 45 -16.584 -6.499 -5.282 1.00 44.53 H new ATOM 0 HD3 LYS A 45 -15.089 -7.361 -4.973 1.00 44.53 H new ATOM 0 HE2 LYS A 45 -16.861 -8.983 -5.008 1.00 72.05 H new ATOM 0 HE3 LYS A 45 -16.326 -8.832 -3.346 1.00 72.05 H new ATOM 0 HZ1 LYS A 45 -18.786 -8.837 -3.728 1.00 2.32 H new ATOM 0 HZ2 LYS A 45 -18.194 -7.550 -2.792 1.00 2.32 H new ATOM 0 HZ3 LYS A 45 -18.619 -7.294 -4.415 1.00 2.32 H new ATOM 749 N LEU A 46 -12.416 -5.464 0.264 1.00 12.00 N ATOM 750 CA LEU A 46 -11.607 -5.870 1.409 1.00 33.34 C ATOM 751 C LEU A 46 -12.047 -5.099 2.648 1.00 43.42 C ATOM 752 O LEU A 46 -12.762 -4.101 2.555 1.00 3.04 O ATOM 753 CB LEU A 46 -10.134 -5.572 1.125 1.00 0.02 C ATOM 754 CG LEU A 46 -9.509 -6.449 0.024 1.00 42.13 C ATOM 755 CD1 LEU A 46 -8.441 -5.645 -0.711 1.00 14.12 C ATOM 756 CD2 LEU A 46 -8.891 -7.721 0.621 1.00 61.33 C ATOM 0 H LEU A 46 -12.082 -4.611 -0.184 1.00 12.00 H new ATOM 0 HA LEU A 46 -11.738 -6.938 1.581 1.00 33.34 H new ATOM 0 HB2 LEU A 46 -10.036 -4.525 0.838 1.00 0.02 H new ATOM 0 HB3 LEU A 46 -9.565 -5.705 2.045 1.00 0.02 H new ATOM 0 HG LEU A 46 -10.291 -6.749 -0.674 1.00 42.13 H new ATOM 0 HD11 LEU A 46 -7.995 -6.261 -1.492 1.00 14.12 H new ATOM 0 HD12 LEU A 46 -8.895 -4.762 -1.161 1.00 14.12 H new ATOM 0 HD13 LEU A 46 -7.669 -5.337 -0.006 1.00 14.12 H new ATOM 0 HD21 LEU A 46 -8.456 -8.323 -0.177 1.00 61.33 H new ATOM 0 HD22 LEU A 46 -8.113 -7.448 1.334 1.00 61.33 H new ATOM 0 HD23 LEU A 46 -9.664 -8.297 1.130 1.00 61.33 H new ATOM 768 N SER A 47 -11.576 -5.529 3.818 1.00 62.14 N ATOM 769 CA SER A 47 -11.686 -4.741 5.032 1.00 54.02 C ATOM 770 C SER A 47 -10.772 -3.521 4.933 1.00 31.24 C ATOM 771 O SER A 47 -9.696 -3.588 4.343 1.00 4.22 O ATOM 772 CB SER A 47 -11.266 -5.585 6.241 1.00 74.12 C ATOM 773 OG SER A 47 -12.402 -5.960 6.990 1.00 62.11 O ATOM 0 H SER A 47 -11.111 -6.428 3.945 1.00 62.14 H new ATOM 0 HA SER A 47 -12.720 -4.419 5.155 1.00 54.02 H new ATOM 0 HB2 SER A 47 -10.732 -6.474 5.906 1.00 74.12 H new ATOM 0 HB3 SER A 47 -10.578 -5.018 6.868 1.00 74.12 H new ATOM 0 HG SER A 47 -12.123 -6.500 7.759 1.00 62.11 H new ATOM 779 N GLU A 48 -11.129 -2.453 5.645 1.00 23.42 N ATOM 780 CA GLU A 48 -10.314 -1.254 5.819 1.00 13.13 C ATOM 781 C GLU A 48 -8.879 -1.597 6.223 1.00 34.44 C ATOM 782 O GLU A 48 -7.906 -1.030 5.724 1.00 71.44 O ATOM 783 CB GLU A 48 -10.891 -0.427 6.963 1.00 35.54 C ATOM 784 CG GLU A 48 -12.331 0.098 6.892 1.00 42.12 C ATOM 785 CD GLU A 48 -12.683 0.757 8.235 1.00 74.44 C ATOM 786 OE1 GLU A 48 -11.755 1.110 9.000 1.00 53.43 O ATOM 787 OE2 GLU A 48 -13.859 0.735 8.659 1.00 1.31 O ATOM 0 H GLU A 48 -12.023 -2.398 6.132 1.00 23.42 H new ATOM 0 HA GLU A 48 -10.316 -0.720 4.869 1.00 13.13 H new ATOM 0 HB2 GLU A 48 -10.812 -1.029 7.868 1.00 35.54 H new ATOM 0 HB3 GLU A 48 -10.239 0.436 7.097 1.00 35.54 H new ATOM 0 HG2 GLU A 48 -12.431 0.818 6.080 1.00 42.12 H new ATOM 0 HG3 GLU A 48 -13.021 -0.719 6.680 1.00 42.12 H new ATOM 794 N VAL A 49 -8.759 -2.519 7.181 1.00 53.25 N ATOM 795 CA VAL A 49 -7.487 -2.888 7.759 1.00 24.20 C ATOM 796 C VAL A 49 -6.612 -3.533 6.691 1.00 54.42 C ATOM 797 O VAL A 49 -5.438 -3.197 6.618 1.00 55.15 O ATOM 798 CB VAL A 49 -7.711 -3.805 8.970 1.00 75.45 C ATOM 799 CG1 VAL A 49 -6.383 -4.239 9.596 1.00 0.13 C ATOM 800 CG2 VAL A 49 -8.568 -3.113 10.043 1.00 22.54 C ATOM 0 H VAL A 49 -9.552 -3.027 7.572 1.00 53.25 H new ATOM 0 HA VAL A 49 -6.964 -2.003 8.120 1.00 24.20 H new ATOM 0 HB VAL A 49 -8.237 -4.686 8.603 1.00 75.45 H new ATOM 0 HG11 VAL A 49 -6.578 -4.887 10.450 1.00 0.13 H new ATOM 0 HG12 VAL A 49 -5.792 -4.781 8.857 1.00 0.13 H new ATOM 0 HG13 VAL A 49 -5.832 -3.359 9.927 1.00 0.13 H new ATOM 0 HG21 VAL A 49 -8.709 -3.788 10.887 1.00 22.54 H new ATOM 0 HG22 VAL A 49 -8.065 -2.207 10.382 1.00 22.54 H new ATOM 0 HG23 VAL A 49 -9.539 -2.853 9.621 1.00 22.54 H new ATOM 810 N GLN A 50 -7.162 -4.426 5.864 1.00 73.45 N ATOM 811 CA GLN A 50 -6.426 -5.124 4.817 1.00 64.35 C ATOM 812 C GLN A 50 -5.731 -4.098 3.913 1.00 20.23 C ATOM 813 O GLN A 50 -4.551 -4.274 3.607 1.00 4.01 O ATOM 814 CB GLN A 50 -7.393 -6.000 4.005 1.00 0.21 C ATOM 815 CG GLN A 50 -8.008 -7.185 4.769 1.00 3.02 C ATOM 816 CD GLN A 50 -7.188 -8.465 4.605 1.00 43.43 C ATOM 817 OE1 GLN A 50 -6.280 -8.744 5.380 1.00 14.01 O ATOM 818 NE2 GLN A 50 -7.491 -9.260 3.591 1.00 62.34 N ATOM 0 H GLN A 50 -8.147 -4.686 5.907 1.00 73.45 H new ATOM 0 HA GLN A 50 -5.667 -5.768 5.262 1.00 64.35 H new ATOM 0 HB2 GLN A 50 -8.201 -5.371 3.633 1.00 0.21 H new ATOM 0 HB3 GLN A 50 -6.863 -6.386 3.134 1.00 0.21 H new ATOM 0 HG2 GLN A 50 -8.080 -6.935 5.827 1.00 3.02 H new ATOM 0 HG3 GLN A 50 -9.023 -7.358 4.412 1.00 3.02 H new ATOM 0 HE21 GLN A 50 -8.250 -9.011 2.957 1.00 62.34 H new ATOM 0 HE22 GLN A 50 -6.966 -10.122 3.444 1.00 62.34 H new ATOM 827 N VAL A 51 -6.439 -3.025 3.531 1.00 51.21 N ATOM 828 CA VAL A 51 -5.895 -1.904 2.768 1.00 1.34 C ATOM 829 C VAL A 51 -4.737 -1.274 3.548 1.00 1.30 C ATOM 830 O VAL A 51 -3.621 -1.184 3.040 1.00 32.41 O ATOM 831 CB VAL A 51 -7.002 -0.876 2.442 1.00 35.23 C ATOM 832 CG1 VAL A 51 -6.483 0.201 1.489 1.00 14.13 C ATOM 833 CG2 VAL A 51 -8.240 -1.528 1.806 1.00 61.11 C ATOM 0 H VAL A 51 -7.429 -2.915 3.752 1.00 51.21 H new ATOM 0 HA VAL A 51 -5.508 -2.263 1.814 1.00 1.34 H new ATOM 0 HB VAL A 51 -7.291 -0.432 3.395 1.00 35.23 H new ATOM 0 HG11 VAL A 51 -7.281 0.912 1.275 1.00 14.13 H new ATOM 0 HG12 VAL A 51 -5.646 0.723 1.952 1.00 14.13 H new ATOM 0 HG13 VAL A 51 -6.152 -0.264 0.560 1.00 14.13 H new ATOM 0 HG21 VAL A 51 -8.987 -0.763 1.597 1.00 61.11 H new ATOM 0 HG22 VAL A 51 -7.955 -2.020 0.876 1.00 61.11 H new ATOM 0 HG23 VAL A 51 -8.657 -2.264 2.493 1.00 61.11 H new ATOM 843 N LYS A 52 -4.966 -0.878 4.805 1.00 35.11 N ATOM 844 CA LYS A 52 -3.939 -0.294 5.673 1.00 12.11 C ATOM 845 C LYS A 52 -2.686 -1.175 5.781 1.00 35.53 C ATOM 846 O LYS A 52 -1.588 -0.633 5.943 1.00 73.42 O ATOM 847 CB LYS A 52 -4.572 0.012 7.044 1.00 40.15 C ATOM 848 CG LYS A 52 -3.580 0.505 8.110 1.00 54.45 C ATOM 849 CD LYS A 52 -4.294 0.822 9.431 1.00 21.51 C ATOM 850 CE LYS A 52 -4.550 -0.456 10.249 1.00 4.00 C ATOM 851 NZ LYS A 52 -3.524 -0.648 11.297 1.00 72.55 N ATOM 0 H LYS A 52 -5.879 -0.955 5.252 1.00 35.11 H new ATOM 0 HA LYS A 52 -3.584 0.636 5.230 1.00 12.11 H new ATOM 0 HB2 LYS A 52 -5.348 0.766 6.911 1.00 40.15 H new ATOM 0 HB3 LYS A 52 -5.063 -0.889 7.412 1.00 40.15 H new ATOM 0 HG2 LYS A 52 -2.817 -0.255 8.280 1.00 54.45 H new ATOM 0 HG3 LYS A 52 -3.067 1.396 7.748 1.00 54.45 H new ATOM 0 HD2 LYS A 52 -3.690 1.516 10.016 1.00 21.51 H new ATOM 0 HD3 LYS A 52 -5.241 1.320 9.224 1.00 21.51 H new ATOM 0 HE2 LYS A 52 -5.536 -0.402 10.710 1.00 4.00 H new ATOM 0 HE3 LYS A 52 -4.557 -1.319 9.583 1.00 4.00 H new ATOM 0 HZ1 LYS A 52 -3.729 -1.519 11.828 1.00 72.55 H new ATOM 0 HZ2 LYS A 52 -2.586 -0.725 10.855 1.00 72.55 H new ATOM 0 HZ3 LYS A 52 -3.535 0.164 11.947 1.00 72.55 H new ATOM 865 N ILE A 53 -2.810 -2.506 5.730 1.00 34.20 N ATOM 866 CA ILE A 53 -1.644 -3.379 5.796 1.00 61.55 C ATOM 867 C ILE A 53 -0.838 -3.284 4.497 1.00 63.22 C ATOM 868 O ILE A 53 0.386 -3.381 4.543 1.00 20.43 O ATOM 869 CB ILE A 53 -1.994 -4.835 6.153 1.00 14.32 C ATOM 870 CG1 ILE A 53 -2.905 -4.976 7.391 1.00 12.41 C ATOM 871 CG2 ILE A 53 -0.696 -5.625 6.421 1.00 1.20 C ATOM 872 CD1 ILE A 53 -2.663 -4.042 8.583 1.00 35.13 C ATOM 0 H ILE A 53 -3.701 -2.995 5.644 1.00 34.20 H new ATOM 0 HA ILE A 53 -1.022 -3.025 6.618 1.00 61.55 H new ATOM 0 HB ILE A 53 -2.544 -5.229 5.298 1.00 14.32 H new ATOM 0 HG12 ILE A 53 -3.935 -4.836 7.063 1.00 12.41 H new ATOM 0 HG13 ILE A 53 -2.821 -6.002 7.750 1.00 12.41 H new ATOM 0 HG21 ILE A 53 -0.943 -6.656 6.674 1.00 1.20 H new ATOM 0 HG22 ILE A 53 -0.070 -5.610 5.529 1.00 1.20 H new ATOM 0 HG23 ILE A 53 -0.156 -5.168 7.250 1.00 1.20 H new ATOM 0 HD11 ILE A 53 -3.382 -4.264 9.371 1.00 35.13 H new ATOM 0 HD12 ILE A 53 -1.652 -4.190 8.962 1.00 35.13 H new ATOM 0 HD13 ILE A 53 -2.783 -3.007 8.264 1.00 35.13 H new ATOM 884 N TRP A 54 -1.469 -3.068 3.346 1.00 15.40 N ATOM 885 CA TRP A 54 -0.745 -2.895 2.097 1.00 23.52 C ATOM 886 C TRP A 54 -0.033 -1.537 2.102 1.00 53.31 C ATOM 887 O TRP A 54 1.188 -1.498 1.963 1.00 63.42 O ATOM 888 CB TRP A 54 -1.703 -3.089 0.916 1.00 52.13 C ATOM 889 CG TRP A 54 -1.043 -3.627 -0.313 1.00 51.42 C ATOM 890 CD1 TRP A 54 -0.957 -4.932 -0.651 1.00 20.23 C ATOM 891 CD2 TRP A 54 -0.427 -2.891 -1.409 1.00 31.12 C ATOM 892 NE1 TRP A 54 -0.343 -5.054 -1.880 1.00 51.35 N ATOM 893 CE2 TRP A 54 0.015 -3.824 -2.394 1.00 60.14 C ATOM 894 CE3 TRP A 54 -0.266 -1.524 -1.703 1.00 14.00 C ATOM 895 CZ2 TRP A 54 0.622 -3.412 -3.593 1.00 11.21 C ATOM 896 CZ3 TRP A 54 0.268 -1.106 -2.932 1.00 45.02 C ATOM 897 CH2 TRP A 54 0.726 -2.044 -3.868 1.00 21.24 C ATOM 0 H TRP A 54 -2.483 -3.009 3.256 1.00 15.40 H new ATOM 0 HA TRP A 54 0.033 -3.651 1.988 1.00 23.52 H new ATOM 0 HB2 TRP A 54 -2.501 -3.768 1.215 1.00 52.13 H new ATOM 0 HB3 TRP A 54 -2.170 -2.133 0.678 1.00 52.13 H new ATOM 0 HD1 TRP A 54 -1.315 -5.755 -0.050 1.00 20.23 H new ATOM 0 HE1 TRP A 54 -0.174 -5.943 -2.351 1.00 51.35 H new ATOM 0 HE3 TRP A 54 -0.558 -0.785 -0.971 1.00 14.00 H new ATOM 0 HZ2 TRP A 54 1.003 -4.141 -4.292 1.00 11.21 H new ATOM 0 HZ3 TRP A 54 0.327 -0.052 -3.159 1.00 45.02 H new ATOM 0 HH2 TRP A 54 1.158 -1.711 -4.800 1.00 21.24 H new ATOM 908 N PHE A 55 -0.756 -0.438 2.358 1.00 31.21 N ATOM 909 CA PHE A 55 -0.184 0.914 2.318 1.00 13.23 C ATOM 910 C PHE A 55 0.954 1.079 3.336 1.00 41.23 C ATOM 911 O PHE A 55 1.949 1.730 3.032 1.00 3.34 O ATOM 912 CB PHE A 55 -1.259 1.977 2.616 1.00 12.21 C ATOM 913 CG PHE A 55 -2.132 2.421 1.450 1.00 2.04 C ATOM 914 CD1 PHE A 55 -3.189 1.607 0.999 1.00 30.10 C ATOM 915 CD2 PHE A 55 -1.926 3.683 0.849 1.00 41.02 C ATOM 916 CE1 PHE A 55 -4.051 2.057 -0.017 1.00 3.41 C ATOM 917 CE2 PHE A 55 -2.786 4.132 -0.173 1.00 71.14 C ATOM 918 CZ PHE A 55 -3.853 3.321 -0.593 1.00 51.21 C ATOM 0 H PHE A 55 -1.747 -0.461 2.597 1.00 31.21 H new ATOM 0 HA PHE A 55 0.210 1.054 1.312 1.00 13.23 H new ATOM 0 HB2 PHE A 55 -1.911 1.590 3.399 1.00 12.21 H new ATOM 0 HB3 PHE A 55 -0.761 2.858 3.022 1.00 12.21 H new ATOM 0 HD1 PHE A 55 -3.339 0.631 1.436 1.00 30.10 H new ATOM 0 HD2 PHE A 55 -1.106 4.306 1.174 1.00 41.02 H new ATOM 0 HE1 PHE A 55 -4.864 1.431 -0.353 1.00 3.41 H new ATOM 0 HE2 PHE A 55 -2.625 5.096 -0.632 1.00 71.14 H new ATOM 0 HZ PHE A 55 -4.524 3.672 -1.363 1.00 51.21 H new ATOM 928 N GLN A 56 0.872 0.505 4.545 1.00 55.24 N ATOM 929 CA GLN A 56 1.992 0.632 5.485 1.00 34.30 C ATOM 930 C GLN A 56 3.243 -0.080 4.962 1.00 1.04 C ATOM 931 O GLN A 56 4.368 0.396 5.129 1.00 72.55 O ATOM 932 CB GLN A 56 1.611 0.120 6.881 1.00 44.23 C ATOM 933 CG GLN A 56 1.532 -1.407 6.946 1.00 41.34 C ATOM 934 CD GLN A 56 0.906 -1.960 8.209 1.00 11.14 C ATOM 935 OE1 GLN A 56 1.469 -2.809 8.891 1.00 63.53 O ATOM 936 NE2 GLN A 56 -0.310 -1.551 8.501 1.00 75.23 N ATOM 0 H GLN A 56 0.074 -0.032 4.885 1.00 55.24 H new ATOM 0 HA GLN A 56 2.225 1.693 5.572 1.00 34.30 H new ATOM 0 HB2 GLN A 56 2.344 0.473 7.606 1.00 44.23 H new ATOM 0 HB3 GLN A 56 0.648 0.543 7.169 1.00 44.23 H new ATOM 0 HG2 GLN A 56 0.961 -1.764 6.089 1.00 41.34 H new ATOM 0 HG3 GLN A 56 2.539 -1.813 6.849 1.00 41.34 H new ATOM 0 HE21 GLN A 56 -0.763 -0.844 7.922 1.00 75.23 H new ATOM 0 HE22 GLN A 56 -0.800 -1.941 9.306 1.00 75.23 H new ATOM 945 N ASN A 57 3.040 -1.235 4.333 1.00 51.15 N ATOM 946 CA ASN A 57 4.110 -2.052 3.806 1.00 15.34 C ATOM 947 C ASN A 57 4.703 -1.416 2.558 1.00 61.34 C ATOM 948 O ASN A 57 5.842 -1.731 2.204 1.00 43.03 O ATOM 949 CB ASN A 57 3.571 -3.471 3.538 1.00 40.44 C ATOM 950 CG ASN A 57 3.711 -4.344 4.779 1.00 52.22 C ATOM 951 OD1 ASN A 57 4.734 -4.982 4.979 1.00 44.03 O ATOM 952 ND2 ASN A 57 2.716 -4.404 5.646 1.00 14.00 N ATOM 0 H ASN A 57 2.112 -1.628 4.177 1.00 51.15 H new ATOM 0 HA ASN A 57 4.918 -2.124 4.533 1.00 15.34 H new ATOM 0 HB2 ASN A 57 2.524 -3.417 3.241 1.00 40.44 H new ATOM 0 HB3 ASN A 57 4.115 -3.921 2.707 1.00 40.44 H new ATOM 0 HD21 ASN A 57 2.802 -4.983 6.482 1.00 14.00 H new ATOM 0 HD22 ASN A 57 1.862 -3.872 5.480 1.00 14.00 H new ATOM 959 N GLU A 58 3.976 -0.508 1.908 1.00 1.30 N ATOM 960 CA GLU A 58 4.468 0.171 0.728 1.00 43.14 C ATOM 961 C GLU A 58 5.155 1.463 1.148 1.00 65.55 C ATOM 962 O GLU A 58 6.277 1.707 0.712 1.00 22.34 O ATOM 963 CB GLU A 58 3.355 0.379 -0.295 1.00 42.21 C ATOM 964 CG GLU A 58 2.658 1.727 -0.304 1.00 54.15 C ATOM 965 CD GLU A 58 1.594 1.783 -1.383 1.00 25.52 C ATOM 966 OE1 GLU A 58 1.960 1.598 -2.570 1.00 2.44 O ATOM 967 OE2 GLU A 58 0.430 2.023 -1.021 1.00 53.15 O ATOM 0 H GLU A 58 3.036 -0.229 2.189 1.00 1.30 H new ATOM 0 HA GLU A 58 5.210 -0.448 0.223 1.00 43.14 H new ATOM 0 HB2 GLU A 58 3.773 0.209 -1.287 1.00 42.21 H new ATOM 0 HB3 GLU A 58 2.600 -0.390 -0.132 1.00 42.21 H new ATOM 0 HG2 GLU A 58 2.204 1.912 0.669 1.00 54.15 H new ATOM 0 HG3 GLU A 58 3.390 2.518 -0.469 1.00 54.15 H new ATOM 974 N ARG A 59 4.551 2.266 2.036 1.00 3.14 N ATOM 975 CA ARG A 59 5.123 3.536 2.436 1.00 64.44 C ATOM 976 C ARG A 59 6.535 3.340 2.948 1.00 54.01 C ATOM 977 O ARG A 59 7.434 4.084 2.591 1.00 42.41 O ATOM 978 CB ARG A 59 4.223 4.288 3.420 1.00 52.13 C ATOM 979 CG ARG A 59 4.149 3.730 4.835 1.00 23.43 C ATOM 980 CD ARG A 59 3.165 4.453 5.765 1.00 1.40 C ATOM 981 NE ARG A 59 3.275 3.877 7.115 1.00 3.12 N ATOM 982 CZ ARG A 59 2.764 4.328 8.267 1.00 70.21 C ATOM 983 NH1 ARG A 59 1.965 5.387 8.316 1.00 10.21 N ATOM 984 NH2 ARG A 59 3.074 3.697 9.393 1.00 35.11 N ATOM 0 H ARG A 59 3.662 2.047 2.486 1.00 3.14 H new ATOM 0 HA ARG A 59 5.186 4.178 1.557 1.00 64.44 H new ATOM 0 HB2 ARG A 59 4.568 5.320 3.478 1.00 52.13 H new ATOM 0 HB3 ARG A 59 3.214 4.312 3.009 1.00 52.13 H new ATOM 0 HG2 ARG A 59 3.869 2.678 4.781 1.00 23.43 H new ATOM 0 HG3 ARG A 59 5.144 3.772 5.279 1.00 23.43 H new ATOM 0 HD2 ARG A 59 3.386 5.520 5.791 1.00 1.40 H new ATOM 0 HD3 ARG A 59 2.146 4.347 5.392 1.00 1.40 H new ATOM 0 HE ARG A 59 3.816 3.015 7.182 1.00 3.12 H new ATOM 0 HH11 ARG A 59 1.723 5.884 7.458 1.00 10.21 H new ATOM 0 HH12 ARG A 59 1.593 5.704 9.211 1.00 10.21 H new ATOM 0 HH21 ARG A 59 3.691 2.885 9.369 1.00 35.11 H new ATOM 0 HH22 ARG A 59 2.695 4.024 10.282 1.00 35.11 H new ATOM 998 N ALA A 60 6.740 2.292 3.735 1.00 33.42 N ATOM 999 CA ALA A 60 8.030 2.026 4.348 1.00 35.13 C ATOM 1000 C ALA A 60 9.079 1.623 3.311 1.00 72.14 C ATOM 1001 O ALA A 60 10.206 2.120 3.390 1.00 62.33 O ATOM 1002 CB ALA A 60 7.905 0.976 5.446 1.00 32.30 C ATOM 0 H ALA A 60 6.020 1.607 3.964 1.00 33.42 H new ATOM 0 HA ALA A 60 8.372 2.954 4.806 1.00 35.13 H new ATOM 0 HB1 ALA A 60 8.884 0.795 5.889 1.00 32.30 H new ATOM 0 HB2 ALA A 60 7.219 1.333 6.214 1.00 32.30 H new ATOM 0 HB3 ALA A 60 7.522 0.048 5.021 1.00 32.30 H new ATOM 1008 N LYS A 61 8.737 0.755 2.346 1.00 54.13 N ATOM 1009 CA LYS A 61 9.674 0.386 1.283 1.00 2.34 C ATOM 1010 C LYS A 61 10.000 1.638 0.466 1.00 33.22 C ATOM 1011 O LYS A 61 11.161 1.886 0.159 1.00 70.35 O ATOM 1012 CB LYS A 61 9.161 -0.803 0.432 1.00 55.04 C ATOM 1013 CG LYS A 61 8.415 -0.389 -0.847 1.00 32.23 C ATOM 1014 CD LYS A 61 7.601 -1.472 -1.549 1.00 33.53 C ATOM 1015 CE LYS A 61 6.867 -0.726 -2.674 1.00 5.33 C ATOM 1016 NZ LYS A 61 5.781 -1.496 -3.297 1.00 22.51 N ATOM 0 H LYS A 61 7.826 0.301 2.283 1.00 54.13 H new ATOM 0 HA LYS A 61 10.601 0.015 1.720 1.00 2.34 H new ATOM 0 HB2 LYS A 61 10.009 -1.431 0.157 1.00 55.04 H new ATOM 0 HB3 LYS A 61 8.497 -1.414 1.044 1.00 55.04 H new ATOM 0 HG2 LYS A 61 7.744 0.433 -0.598 1.00 32.23 H new ATOM 0 HG3 LYS A 61 9.146 0.000 -1.556 1.00 32.23 H new ATOM 0 HD2 LYS A 61 8.243 -2.258 -1.946 1.00 33.53 H new ATOM 0 HD3 LYS A 61 6.900 -1.949 -0.864 1.00 33.53 H new ATOM 0 HE2 LYS A 61 6.457 0.201 -2.273 1.00 5.33 H new ATOM 0 HE3 LYS A 61 7.589 -0.449 -3.443 1.00 5.33 H new ATOM 0 HZ1 LYS A 61 5.336 -0.926 -4.044 1.00 22.51 H new ATOM 0 HZ2 LYS A 61 6.167 -2.369 -3.710 1.00 22.51 H new ATOM 0 HZ3 LYS A 61 5.070 -1.739 -2.577 1.00 22.51 H new ATOM 1030 N TRP A 62 8.993 2.441 0.119 1.00 42.22 N ATOM 1031 CA TRP A 62 9.154 3.581 -0.766 1.00 61.11 C ATOM 1032 C TRP A 62 9.941 4.675 -0.050 1.00 65.41 C ATOM 1033 O TRP A 62 10.777 5.344 -0.653 1.00 74.54 O ATOM 1034 CB TRP A 62 7.778 4.064 -1.244 1.00 22.34 C ATOM 1035 CG TRP A 62 7.758 4.614 -2.634 1.00 44.05 C ATOM 1036 CD1 TRP A 62 7.398 3.929 -3.744 1.00 61.41 C ATOM 1037 CD2 TRP A 62 8.177 5.931 -3.099 1.00 64.33 C ATOM 1038 NE1 TRP A 62 7.561 4.728 -4.857 1.00 30.43 N ATOM 1039 CE2 TRP A 62 8.021 5.982 -4.517 1.00 73.33 C ATOM 1040 CE3 TRP A 62 8.719 7.068 -2.465 1.00 41.14 C ATOM 1041 CZ2 TRP A 62 8.350 7.121 -5.269 1.00 33.35 C ATOM 1042 CZ3 TRP A 62 9.127 8.184 -3.221 1.00 32.34 C ATOM 1043 CH2 TRP A 62 8.915 8.227 -4.611 1.00 63.10 C ATOM 0 H TRP A 62 8.037 2.312 0.451 1.00 42.22 H new ATOM 0 HA TRP A 62 9.722 3.296 -1.652 1.00 61.11 H new ATOM 0 HB2 TRP A 62 7.076 3.232 -1.187 1.00 22.34 H new ATOM 0 HB3 TRP A 62 7.419 4.832 -0.559 1.00 22.34 H new ATOM 0 HD1 TRP A 62 7.038 2.911 -3.757 1.00 61.41 H new ATOM 0 HE1 TRP A 62 7.365 4.428 -5.812 1.00 30.43 H new ATOM 0 HE3 TRP A 62 8.822 7.083 -1.390 1.00 41.14 H new ATOM 0 HZ2 TRP A 62 8.172 7.147 -6.334 1.00 33.35 H new ATOM 0 HZ3 TRP A 62 9.608 9.016 -2.728 1.00 32.34 H new ATOM 0 HH2 TRP A 62 9.186 9.109 -5.172 1.00 63.10 H new ATOM 1054 N LYS A 63 9.757 4.825 1.267 1.00 45.33 N ATOM 1055 CA LYS A 63 10.532 5.789 2.046 1.00 22.51 C ATOM 1056 C LYS A 63 12.024 5.462 2.092 1.00 52.11 C ATOM 1057 O LYS A 63 12.803 6.337 2.473 1.00 53.22 O ATOM 1058 CB LYS A 63 9.931 5.933 3.453 1.00 4.42 C ATOM 1059 CG LYS A 63 8.701 6.867 3.411 1.00 2.42 C ATOM 1060 CD LYS A 63 8.754 7.946 4.495 1.00 72.31 C ATOM 1061 CE LYS A 63 9.730 9.061 4.088 1.00 63.44 C ATOM 1062 NZ LYS A 63 9.861 10.079 5.147 1.00 32.51 N ATOM 0 H LYS A 63 9.079 4.291 1.811 1.00 45.33 H new ATOM 0 HA LYS A 63 10.464 6.750 1.537 1.00 22.51 H new ATOM 0 HB2 LYS A 63 9.641 4.954 3.835 1.00 4.42 H new ATOM 0 HB3 LYS A 63 10.679 6.334 4.137 1.00 4.42 H new ATOM 0 HG2 LYS A 63 8.641 7.342 2.432 1.00 2.42 H new ATOM 0 HG3 LYS A 63 7.794 6.275 3.534 1.00 2.42 H new ATOM 0 HD2 LYS A 63 7.759 8.363 4.652 1.00 72.31 H new ATOM 0 HD3 LYS A 63 9.068 7.506 5.441 1.00 72.31 H new ATOM 0 HE2 LYS A 63 10.708 8.630 3.874 1.00 63.44 H new ATOM 0 HE3 LYS A 63 9.382 9.533 3.169 1.00 63.44 H new ATOM 0 HZ1 LYS A 63 10.527 10.816 4.839 1.00 32.51 H new ATOM 0 HZ2 LYS A 63 8.932 10.507 5.333 1.00 32.51 H new ATOM 0 HZ3 LYS A 63 10.217 9.632 6.016 1.00 32.51 H new ATOM 1076 N ARG A 64 12.466 4.276 1.665 1.00 43.31 N ATOM 1077 CA ARG A 64 13.898 3.992 1.533 1.00 52.35 C ATOM 1078 C ARG A 64 14.499 4.585 0.255 1.00 65.23 C ATOM 1079 O ARG A 64 15.719 4.605 0.124 1.00 1.32 O ATOM 1080 CB ARG A 64 14.149 2.491 1.661 1.00 14.14 C ATOM 1081 CG ARG A 64 13.781 2.054 3.088 1.00 22.41 C ATOM 1082 CD ARG A 64 14.963 1.617 3.955 1.00 21.31 C ATOM 1083 NE ARG A 64 15.783 2.736 4.453 1.00 70.54 N ATOM 1084 CZ ARG A 64 15.580 3.417 5.590 1.00 1.44 C ATOM 1085 NH1 ARG A 64 14.405 3.376 6.215 1.00 62.55 N ATOM 1086 NH2 ARG A 64 16.561 4.133 6.120 1.00 14.23 N ATOM 0 H ARG A 64 11.856 3.500 1.406 1.00 43.31 H new ATOM 0 HA ARG A 64 14.418 4.490 2.351 1.00 52.35 H new ATOM 0 HB2 ARG A 64 13.552 1.944 0.932 1.00 14.14 H new ATOM 0 HB3 ARG A 64 15.194 2.263 1.453 1.00 14.14 H new ATOM 0 HG2 ARG A 64 13.271 2.880 3.585 1.00 22.41 H new ATOM 0 HG3 ARG A 64 13.070 1.230 3.028 1.00 22.41 H new ATOM 0 HD2 ARG A 64 14.587 1.048 4.805 1.00 21.31 H new ATOM 0 HD3 ARG A 64 15.596 0.944 3.377 1.00 21.31 H new ATOM 0 HE ARG A 64 16.578 3.018 3.880 1.00 70.54 H new ATOM 0 HH11 ARG A 64 13.642 2.820 5.830 1.00 62.55 H new ATOM 0 HH12 ARG A 64 14.268 3.900 7.079 1.00 62.55 H new ATOM 0 HH21 ARG A 64 17.472 4.167 5.663 1.00 14.23 H new ATOM 0 HH22 ARG A 64 16.405 4.650 6.985 1.00 14.23 H new ATOM 1100 N ILE A 65 13.661 5.077 -0.658 1.00 30.20 N ATOM 1101 CA ILE A 65 14.004 5.492 -2.021 1.00 3.05 C ATOM 1102 C ILE A 65 13.933 7.023 -2.150 1.00 65.41 C ATOM 1103 O ILE A 65 14.159 7.565 -3.225 1.00 1.21 O ATOM 1104 CB ILE A 65 13.055 4.816 -3.047 1.00 74.24 C ATOM 1105 CG1 ILE A 65 12.764 3.334 -2.715 1.00 14.20 C ATOM 1106 CG2 ILE A 65 13.630 4.947 -4.473 1.00 41.01 C ATOM 1107 CD1 ILE A 65 11.752 2.678 -3.656 1.00 63.25 C ATOM 0 H ILE A 65 12.669 5.204 -0.456 1.00 30.20 H new ATOM 0 HA ILE A 65 15.025 5.175 -2.233 1.00 3.05 H new ATOM 0 HB ILE A 65 12.101 5.341 -2.989 1.00 74.24 H new ATOM 0 HG12 ILE A 65 13.698 2.773 -2.752 1.00 14.20 H new ATOM 0 HG13 ILE A 65 12.392 3.267 -1.693 1.00 14.20 H new ATOM 0 HG21 ILE A 65 12.955 4.469 -5.183 1.00 41.01 H new ATOM 0 HG22 ILE A 65 13.736 6.002 -4.727 1.00 41.01 H new ATOM 0 HG23 ILE A 65 14.606 4.463 -4.518 1.00 41.01 H new ATOM 0 HD11 ILE A 65 11.600 1.640 -3.360 1.00 63.25 H new ATOM 0 HD12 ILE A 65 10.804 3.214 -3.602 1.00 63.25 H new ATOM 0 HD13 ILE A 65 12.130 2.712 -4.678 1.00 63.25 H new ATOM 1119 N LYS A 66 13.569 7.751 -1.091 1.00 21.44 N ATOM 1120 CA LYS A 66 13.436 9.216 -1.085 1.00 23.11 C ATOM 1121 C LYS A 66 14.776 9.959 -1.241 1.00 24.33 C ATOM 1122 O LYS A 66 15.060 10.883 -0.486 1.00 1.14 O ATOM 1123 CB LYS A 66 12.558 9.655 0.092 1.00 43.42 C ATOM 1124 CG LYS A 66 13.070 9.374 1.518 1.00 72.21 C ATOM 1125 CD LYS A 66 13.483 10.650 2.268 1.00 34.31 C ATOM 1126 CE LYS A 66 15.005 10.818 2.332 1.00 24.25 C ATOM 1127 NZ LYS A 66 15.524 10.813 3.712 1.00 70.10 N ATOM 0 H LYS A 66 13.352 7.329 -0.188 1.00 21.44 H new ATOM 0 HA LYS A 66 12.908 9.525 -1.987 1.00 23.11 H new ATOM 0 HB2 LYS A 66 12.391 10.728 0.002 1.00 43.42 H new ATOM 0 HB3 LYS A 66 11.587 9.171 -0.016 1.00 43.42 H new ATOM 0 HG2 LYS A 66 12.291 8.862 2.084 1.00 72.21 H new ATOM 0 HG3 LYS A 66 13.923 8.697 1.465 1.00 72.21 H new ATOM 0 HD2 LYS A 66 13.044 11.517 1.775 1.00 34.31 H new ATOM 0 HD3 LYS A 66 13.080 10.621 3.280 1.00 34.31 H new ATOM 0 HE2 LYS A 66 15.478 10.014 1.768 1.00 24.25 H new ATOM 0 HE3 LYS A 66 15.283 11.754 1.848 1.00 24.25 H new ATOM 0 HZ1 LYS A 66 16.557 10.930 3.695 1.00 70.10 H new ATOM 0 HZ2 LYS A 66 15.096 11.596 4.247 1.00 70.10 H new ATOM 0 HZ3 LYS A 66 15.285 9.910 4.169 1.00 70.10 H new ATOM 1141 N ALA A 67 15.588 9.594 -2.228 1.00 10.25 N ATOM 1142 CA ALA A 67 16.983 9.939 -2.454 1.00 4.03 C ATOM 1143 C ALA A 67 17.220 11.407 -2.860 1.00 43.00 C ATOM 1144 O ALA A 67 18.259 11.726 -3.436 1.00 61.14 O ATOM 1145 CB ALA A 67 17.538 8.978 -3.510 1.00 73.42 C ATOM 0 H ALA A 67 15.244 8.982 -2.968 1.00 10.25 H new ATOM 0 HA ALA A 67 17.510 9.834 -1.506 1.00 4.03 H new ATOM 0 HB1 ALA A 67 18.585 9.213 -3.701 1.00 73.42 H new ATOM 0 HB2 ALA A 67 17.456 7.953 -3.148 1.00 73.42 H new ATOM 0 HB3 ALA A 67 16.968 9.084 -4.433 1.00 73.42 H new ATOM 1151 N GLY A 68 16.273 12.308 -2.599 1.00 13.03 N ATOM 1152 CA GLY A 68 16.256 13.717 -2.970 1.00 41.22 C ATOM 1153 C GLY A 68 17.264 14.596 -2.227 1.00 25.11 C ATOM 1154 O GLY A 68 16.913 15.701 -1.818 1.00 45.41 O ATOM 0 H GLY A 68 15.433 12.048 -2.082 1.00 13.03 H new ATOM 0 HA2 GLY A 68 16.447 13.797 -4.040 1.00 41.22 H new ATOM 0 HA3 GLY A 68 15.255 14.111 -2.794 1.00 41.22 H new ATOM 1158 N ASN A 69 18.484 14.100 -2.009 1.00 54.40 N ATOM 1159 CA ASN A 69 19.567 14.753 -1.282 1.00 74.51 C ATOM 1160 C ASN A 69 20.905 14.569 -2.009 1.00 54.02 C ATOM 1161 O ASN A 69 21.955 14.666 -1.384 1.00 3.05 O ATOM 1162 CB ASN A 69 19.629 14.187 0.146 1.00 72.31 C ATOM 1163 CG ASN A 69 20.106 15.189 1.191 1.00 1.25 C ATOM 1164 OD1 ASN A 69 19.454 15.326 2.224 1.00 34.14 O ATOM 1165 ND2 ASN A 69 21.225 15.859 1.012 1.00 74.44 N ATOM 0 H ASN A 69 18.754 13.180 -2.356 1.00 54.40 H new ATOM 0 HA ASN A 69 19.372 15.824 -1.232 1.00 74.51 H new ATOM 0 HB2 ASN A 69 18.639 13.829 0.427 1.00 72.31 H new ATOM 0 HB3 ASN A 69 20.295 13.324 0.155 1.00 72.31 H new ATOM 0 HD21 ASN A 69 21.558 16.498 1.734 1.00 74.44 H new ATOM 0 HD22 ASN A 69 21.759 15.739 0.152 1.00 74.44 H new ATOM 1172 N VAL A 70 20.868 14.244 -3.305 1.00 22.25 N ATOM 1173 CA VAL A 70 22.004 13.893 -4.167 1.00 25.11 C ATOM 1174 C VAL A 70 22.892 12.745 -3.614 1.00 62.50 C ATOM 1175 O VAL A 70 24.008 12.540 -4.089 1.00 50.21 O ATOM 1176 CB VAL A 70 22.700 15.188 -4.678 1.00 65.40 C ATOM 1177 CG1 VAL A 70 23.573 15.938 -3.662 1.00 34.55 C ATOM 1178 CG2 VAL A 70 23.516 14.964 -5.960 1.00 25.55 C ATOM 0 H VAL A 70 19.985 14.217 -3.815 1.00 22.25 H new ATOM 0 HA VAL A 70 21.643 13.404 -5.072 1.00 25.11 H new ATOM 0 HB VAL A 70 21.843 15.830 -4.882 1.00 65.40 H new ATOM 0 HG11 VAL A 70 24.003 16.821 -4.134 1.00 34.55 H new ATOM 0 HG12 VAL A 70 22.962 16.242 -2.812 1.00 34.55 H new ATOM 0 HG13 VAL A 70 24.374 15.284 -3.318 1.00 34.55 H new ATOM 0 HG21 VAL A 70 23.977 15.903 -6.267 1.00 25.55 H new ATOM 0 HG22 VAL A 70 24.293 14.223 -5.772 1.00 25.55 H new ATOM 0 HG23 VAL A 70 22.858 14.607 -6.752 1.00 25.55 H new ATOM 1188 N SER A 71 22.360 11.925 -2.692 1.00 14.23 N ATOM 1189 CA SER A 71 22.999 10.785 -2.018 1.00 74.43 C ATOM 1190 C SER A 71 23.984 11.262 -0.957 1.00 33.44 C ATOM 1191 O SER A 71 24.123 10.591 0.091 1.00 14.23 O ATOM 1192 CB SER A 71 23.630 9.818 -3.037 1.00 32.33 C ATOM 1193 OG SER A 71 23.736 8.507 -2.494 1.00 30.43 O ATOM 0 H SER A 71 21.399 12.053 -2.375 1.00 14.23 H new ATOM 0 HA SER A 71 22.231 10.216 -1.494 1.00 74.43 H new ATOM 0 HB2 SER A 71 23.025 9.793 -3.943 1.00 32.33 H new ATOM 0 HB3 SER A 71 24.618 10.179 -3.323 1.00 32.33 H new ATOM 0 HG SER A 71 24.138 7.909 -3.159 1.00 30.43 H new TER 1199 SER A 71