USER MOD reduce.3.24.130724 H: found=0, std=0, add=254, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 256 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 15 SER OG : rot -39:sc= 0.669 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 160:sc= 0 (180deg=-0.125) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= -0.0982 X(o=-0.098,f=-0.098) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 8 N ILE A 2 -25.807 1.321 -4.044 1.00 4.21 N ATOM 9 CA ILE A 2 -25.747 0.718 -2.723 1.00 50.02 C ATOM 10 C ILE A 2 -24.632 -0.331 -2.697 1.00 64.22 C ATOM 11 O ILE A 2 -24.318 -0.880 -1.642 1.00 44.21 O ATOM 12 CB ILE A 2 -27.118 0.169 -2.321 1.00 35.22 C ATOM 13 CG1 ILE A 2 -27.481 -1.062 -3.153 1.00 54.13 C ATOM 14 CG2 ILE A 2 -28.190 1.257 -2.408 1.00 32.45 C ATOM 15 CD1 ILE A 2 -28.225 -2.096 -2.306 1.00 55.04 C ATOM 0 HA ILE A 2 -25.498 1.468 -1.972 1.00 50.02 H new ATOM 0 HB ILE A 2 -27.067 -0.150 -1.280 1.00 35.22 H new ATOM 0 HG12 ILE A 2 -28.102 -0.764 -3.998 1.00 54.13 H new ATOM 0 HG13 ILE A 2 -26.575 -1.507 -3.564 1.00 54.13 H new ATOM 0 HG21 ILE A 2 -29.155 0.841 -2.117 1.00 32.45 H new ATOM 0 HG22 ILE A 2 -27.931 2.077 -1.738 1.00 32.45 H new ATOM 0 HG23 ILE A 2 -28.249 1.629 -3.431 1.00 32.45 H new ATOM 0 HD11 ILE A 2 -28.471 -2.961 -2.922 1.00 55.04 H new ATOM 0 HD12 ILE A 2 -27.592 -2.410 -1.476 1.00 55.04 H new ATOM 0 HD13 ILE A 2 -29.142 -1.655 -1.916 1.00 55.04 H new ATOM 27 N GLY A 3 -24.067 -0.575 -3.869 1.00 53.03 N ATOM 28 CA GLY A 3 -22.994 -1.548 -3.994 1.00 64.40 C ATOM 29 C GLY A 3 -21.637 -0.853 -4.125 1.00 13.23 C ATOM 30 O GLY A 3 -20.657 -1.278 -3.513 1.00 50.32 O ATOM 0 H GLY A 3 -24.331 -0.116 -4.741 1.00 53.03 H new ATOM 0 HA2 GLY A 3 -22.989 -2.203 -3.123 1.00 64.40 H new ATOM 0 HA3 GLY A 3 -23.170 -2.178 -4.866 1.00 64.40 H new ATOM 34 N ALA A 4 -21.623 0.201 -4.926 1.00 34.44 N ATOM 35 CA ALA A 4 -20.401 0.959 -5.145 1.00 4.44 C ATOM 36 C ALA A 4 -19.833 1.402 -3.795 1.00 31.13 C ATOM 37 O ALA A 4 -18.647 1.710 -3.689 1.00 73.23 O ATOM 38 CB ALA A 4 -20.693 2.140 -6.071 1.00 63.52 C ATOM 0 H ALA A 4 -22.437 0.549 -5.432 1.00 34.44 H new ATOM 0 HA ALA A 4 -19.647 0.341 -5.633 1.00 4.44 H new ATOM 0 HB1 ALA A 4 -19.778 2.708 -6.235 1.00 63.52 H new ATOM 0 HB2 ALA A 4 -21.067 1.770 -7.026 1.00 63.52 H new ATOM 0 HB3 ALA A 4 -21.443 2.785 -5.613 1.00 63.52 H new ATOM 44 N LEU A 5 -20.705 1.419 -2.798 1.00 61.23 N ATOM 45 CA LEU A 5 -20.304 1.819 -1.460 1.00 61.42 C ATOM 46 C LEU A 5 -19.186 0.896 -0.969 1.00 63.23 C ATOM 47 O LEU A 5 -18.193 1.361 -0.411 1.00 53.31 O ATOM 48 CB LEU A 5 -21.517 1.865 -0.528 1.00 13.12 C ATOM 49 CG LEU A 5 -21.216 2.101 0.953 1.00 61.41 C ATOM 50 CD1 LEU A 5 -20.582 3.477 1.172 1.00 12.51 C ATOM 51 CD2 LEU A 5 -22.472 1.907 1.806 1.00 72.24 C ATOM 0 H LEU A 5 -21.688 1.162 -2.890 1.00 61.23 H new ATOM 0 HA LEU A 5 -19.900 2.831 -1.471 1.00 61.42 H new ATOM 0 HB2 LEU A 5 -22.185 2.654 -0.873 1.00 13.12 H new ATOM 0 HB3 LEU A 5 -22.059 0.924 -0.623 1.00 13.12 H new ATOM 0 HG LEU A 5 -20.489 1.356 1.276 1.00 61.41 H new ATOM 0 HD11 LEU A 5 -20.378 3.619 2.233 1.00 12.51 H new ATOM 0 HD12 LEU A 5 -19.649 3.541 0.612 1.00 12.51 H new ATOM 0 HD13 LEU A 5 -21.266 4.252 0.827 1.00 12.51 H new ATOM 0 HD21 LEU A 5 -22.230 2.081 2.855 1.00 72.24 H new ATOM 0 HD22 LEU A 5 -23.240 2.613 1.489 1.00 72.24 H new ATOM 0 HD23 LEU A 5 -22.842 0.889 1.683 1.00 72.24 H new ATOM 63 N PHE A 6 -19.385 -0.394 -1.196 1.00 64.24 N ATOM 64 CA PHE A 6 -18.407 -1.386 -0.784 1.00 62.40 C ATOM 65 C PHE A 6 -17.107 -1.234 -1.575 1.00 52.22 C ATOM 66 O PHE A 6 -16.018 -1.389 -1.024 1.00 64.22 O ATOM 67 CB PHE A 6 -19.012 -2.760 -1.078 1.00 24.01 C ATOM 68 CG PHE A 6 -18.695 -3.819 -0.021 1.00 74.12 C ATOM 69 CD1 PHE A 6 -17.730 -4.748 -0.258 1.00 31.43 C ATOM 70 CD2 PHE A 6 -19.376 -3.831 1.156 1.00 4.01 C ATOM 71 CE1 PHE A 6 -17.435 -5.731 0.724 1.00 74.31 C ATOM 72 CE2 PHE A 6 -19.081 -4.814 2.137 1.00 41.23 C ATOM 73 CZ PHE A 6 -18.116 -5.743 1.900 1.00 24.11 C ATOM 0 H PHE A 6 -20.209 -0.775 -1.660 1.00 64.24 H new ATOM 0 HA PHE A 6 -18.174 -1.263 0.274 1.00 62.40 H new ATOM 0 HB2 PHE A 6 -20.094 -2.659 -1.163 1.00 24.01 H new ATOM 0 HB3 PHE A 6 -18.648 -3.106 -2.045 1.00 24.01 H new ATOM 0 HD1 PHE A 6 -17.188 -4.738 -1.192 1.00 31.43 H new ATOM 0 HD2 PHE A 6 -20.141 -3.093 1.345 1.00 4.01 H new ATOM 0 HE1 PHE A 6 -16.669 -6.469 0.536 1.00 74.31 H new ATOM 0 HE2 PHE A 6 -19.623 -4.824 3.071 1.00 41.23 H new ATOM 0 HZ PHE A 6 -17.891 -6.490 2.647 1.00 24.11 H new ATOM 83 N LEU A 7 -17.263 -0.934 -2.857 1.00 33.21 N ATOM 84 CA LEU A 7 -16.114 -0.760 -3.729 1.00 63.33 C ATOM 85 C LEU A 7 -15.159 0.263 -3.111 1.00 12.13 C ATOM 86 O LEU A 7 -13.946 0.059 -3.101 1.00 11.41 O ATOM 87 CB LEU A 7 -16.567 -0.400 -5.147 1.00 33.45 C ATOM 88 CG LEU A 7 -15.460 -0.294 -6.198 1.00 65.42 C ATOM 89 CD1 LEU A 7 -16.008 -0.572 -7.599 1.00 61.53 C ATOM 90 CD2 LEU A 7 -14.755 1.061 -6.116 1.00 32.44 C ATOM 0 H LEU A 7 -18.167 -0.807 -3.312 1.00 33.21 H new ATOM 0 HA LEU A 7 -15.562 -1.695 -3.822 1.00 63.33 H new ATOM 0 HB2 LEU A 7 -17.285 -1.150 -5.479 1.00 33.45 H new ATOM 0 HB3 LEU A 7 -17.096 0.552 -5.107 1.00 33.45 H new ATOM 0 HG LEU A 7 -14.712 -1.059 -5.987 1.00 65.42 H new ATOM 0 HD11 LEU A 7 -15.202 -0.490 -8.328 1.00 61.53 H new ATOM 0 HD12 LEU A 7 -16.427 -1.578 -7.633 1.00 61.53 H new ATOM 0 HD13 LEU A 7 -16.786 0.154 -7.836 1.00 61.53 H new ATOM 0 HD21 LEU A 7 -13.973 1.111 -6.873 1.00 32.44 H new ATOM 0 HD22 LEU A 7 -15.478 1.858 -6.288 1.00 32.44 H new ATOM 0 HD23 LEU A 7 -14.311 1.181 -5.128 1.00 32.44 H new ATOM 102 N GLY A 8 -15.741 1.341 -2.609 1.00 23.40 N ATOM 103 CA GLY A 8 -14.957 2.396 -1.990 1.00 61.13 C ATOM 104 C GLY A 8 -14.278 1.897 -0.713 1.00 73.42 C ATOM 105 O GLY A 8 -13.147 2.280 -0.417 1.00 42.35 O ATOM 0 H GLY A 8 -16.747 1.507 -2.618 1.00 23.40 H new ATOM 0 HA2 GLY A 8 -14.203 2.753 -2.691 1.00 61.13 H new ATOM 0 HA3 GLY A 8 -15.601 3.243 -1.756 1.00 61.13 H new ATOM 109 N PHE A 9 -14.996 1.050 0.009 1.00 42.35 N ATOM 110 CA PHE A 9 -14.477 0.495 1.247 1.00 54.32 C ATOM 111 C PHE A 9 -13.176 -0.272 1.001 1.00 51.32 C ATOM 112 O PHE A 9 -12.209 -0.118 1.744 1.00 63.50 O ATOM 113 CB PHE A 9 -15.534 -0.475 1.780 1.00 73.43 C ATOM 114 CG PHE A 9 -15.577 -0.571 3.307 1.00 71.55 C ATOM 115 CD1 PHE A 9 -15.572 -1.788 3.912 1.00 2.54 C ATOM 116 CD2 PHE A 9 -15.619 0.562 4.058 1.00 61.23 C ATOM 117 CE1 PHE A 9 -15.612 -1.878 5.328 1.00 22.32 C ATOM 118 CE2 PHE A 9 -15.659 0.473 5.474 1.00 1.04 C ATOM 119 CZ PHE A 9 -15.655 -0.745 6.080 1.00 23.03 C ATOM 0 H PHE A 9 -15.933 0.734 -0.240 1.00 42.35 H new ATOM 0 HA PHE A 9 -14.266 1.297 1.955 1.00 54.32 H new ATOM 0 HB2 PHE A 9 -16.514 -0.163 1.418 1.00 73.43 H new ATOM 0 HB3 PHE A 9 -15.343 -1.466 1.369 1.00 73.43 H new ATOM 0 HD1 PHE A 9 -15.538 -2.687 3.315 1.00 2.54 H new ATOM 0 HD2 PHE A 9 -15.622 1.529 3.577 1.00 61.23 H new ATOM 0 HE1 PHE A 9 -15.608 -2.845 5.808 1.00 22.32 H new ATOM 0 HE2 PHE A 9 -15.693 1.373 6.071 1.00 1.04 H new ATOM 0 HZ PHE A 9 -15.686 -0.813 7.157 1.00 23.03 H new ATOM 129 N LEU A 10 -13.194 -1.084 -0.047 1.00 65.22 N ATOM 130 CA LEU A 10 -12.028 -1.875 -0.401 1.00 4.52 C ATOM 131 C LEU A 10 -10.969 -0.965 -1.024 1.00 63.31 C ATOM 132 O LEU A 10 -9.786 -1.072 -0.704 1.00 2.35 O ATOM 133 CB LEU A 10 -12.431 -3.052 -1.293 1.00 72.24 C ATOM 134 CG LEU A 10 -13.628 -3.878 -0.816 1.00 74.45 C ATOM 135 CD1 LEU A 10 -13.957 -4.991 -1.812 1.00 63.15 C ATOM 136 CD2 LEU A 10 -13.392 -4.420 0.595 1.00 51.33 C ATOM 0 H LEU A 10 -13.998 -1.211 -0.662 1.00 65.22 H new ATOM 0 HA LEU A 10 -11.583 -2.318 0.490 1.00 4.52 H new ATOM 0 HB2 LEU A 10 -12.654 -2.668 -2.288 1.00 72.24 H new ATOM 0 HB3 LEU A 10 -11.573 -3.717 -1.393 1.00 72.24 H new ATOM 0 HG LEU A 10 -14.498 -3.224 -0.767 1.00 74.45 H new ATOM 0 HD11 LEU A 10 -14.811 -5.563 -1.449 1.00 63.15 H new ATOM 0 HD12 LEU A 10 -14.198 -4.553 -2.780 1.00 63.15 H new ATOM 0 HD13 LEU A 10 -13.096 -5.651 -1.917 1.00 63.15 H new ATOM 0 HD21 LEU A 10 -14.257 -5.003 0.910 1.00 51.33 H new ATOM 0 HD22 LEU A 10 -12.506 -5.055 0.597 1.00 51.33 H new ATOM 0 HD23 LEU A 10 -13.244 -3.589 1.284 1.00 51.33 H new ATOM 148 N GLY A 11 -11.432 -0.088 -1.904 1.00 51.41 N ATOM 149 CA GLY A 11 -10.538 0.841 -2.575 1.00 4.35 C ATOM 150 C GLY A 11 -9.625 1.546 -1.570 1.00 50.43 C ATOM 151 O GLY A 11 -8.528 1.979 -1.922 1.00 24.23 O ATOM 0 H GLY A 11 -12.414 -0.001 -2.167 1.00 51.41 H new ATOM 0 HA2 GLY A 11 -9.934 0.305 -3.307 1.00 4.35 H new ATOM 0 HA3 GLY A 11 -11.121 1.581 -3.123 1.00 4.35 H new ATOM 155 N ALA A 12 -10.110 1.638 -0.341 1.00 1.23 N ATOM 156 CA ALA A 12 -9.351 2.283 0.716 1.00 12.44 C ATOM 157 C ALA A 12 -8.241 1.341 1.188 1.00 23.14 C ATOM 158 O ALA A 12 -7.084 1.744 1.293 1.00 13.33 O ATOM 159 CB ALA A 12 -10.295 2.686 1.851 1.00 42.31 C ATOM 0 H ALA A 12 -11.019 1.277 -0.054 1.00 1.23 H new ATOM 0 HA ALA A 12 -8.878 3.193 0.348 1.00 12.44 H new ATOM 0 HB1 ALA A 12 -9.725 3.170 2.644 1.00 42.31 H new ATOM 0 HB2 ALA A 12 -11.047 3.378 1.471 1.00 42.31 H new ATOM 0 HB3 ALA A 12 -10.787 1.798 2.248 1.00 42.31 H new ATOM 165 N ALA A 13 -8.633 0.106 1.461 1.00 5.33 N ATOM 166 CA ALA A 13 -7.686 -0.897 1.920 1.00 61.33 C ATOM 167 C ALA A 13 -6.574 -1.054 0.880 1.00 73.30 C ATOM 168 O ALA A 13 -5.418 -1.283 1.233 1.00 23.50 O ATOM 169 CB ALA A 13 -8.422 -2.210 2.189 1.00 60.31 C ATOM 0 H ALA A 13 -9.594 -0.224 1.373 1.00 5.33 H new ATOM 0 HA ALA A 13 -7.222 -0.587 2.856 1.00 61.33 H new ATOM 0 HB1 ALA A 13 -7.711 -2.962 2.533 1.00 60.31 H new ATOM 0 HB2 ALA A 13 -9.181 -2.051 2.955 1.00 60.31 H new ATOM 0 HB3 ALA A 13 -8.899 -2.555 1.271 1.00 60.31 H new ATOM 175 N GLY A 14 -6.963 -0.924 -0.380 1.00 34.21 N ATOM 176 CA GLY A 14 -6.012 -1.049 -1.472 1.00 64.52 C ATOM 177 C GLY A 14 -5.043 0.135 -1.493 1.00 51.33 C ATOM 178 O GLY A 14 -3.831 -0.049 -1.407 1.00 14.34 O ATOM 0 H GLY A 14 -7.923 -0.734 -0.669 1.00 34.21 H new ATOM 0 HA2 GLY A 14 -5.453 -1.979 -1.368 1.00 64.52 H new ATOM 0 HA3 GLY A 14 -6.547 -1.103 -2.420 1.00 64.52 H new ATOM 182 N SER A 15 -5.614 1.325 -1.610 1.00 43.53 N ATOM 183 CA SER A 15 -4.816 2.538 -1.645 1.00 22.41 C ATOM 184 C SER A 15 -3.831 2.550 -0.475 1.00 10.12 C ATOM 185 O SER A 15 -2.747 3.121 -0.578 1.00 33.22 O ATOM 186 CB SER A 15 -5.705 3.784 -1.603 1.00 12.21 C ATOM 187 OG SER A 15 -6.227 4.023 -0.298 1.00 51.13 O ATOM 0 H SER A 15 -6.620 1.475 -1.682 1.00 43.53 H new ATOM 0 HA SER A 15 -4.259 2.554 -2.582 1.00 22.41 H new ATOM 0 HB2 SER A 15 -5.130 4.651 -1.928 1.00 12.21 H new ATOM 0 HB3 SER A 15 -6.529 3.666 -2.307 1.00 12.21 H new ATOM 0 HG SER A 15 -6.474 3.170 0.117 1.00 51.13 H new ATOM 193 N LYS A 16 -4.243 1.912 0.610 1.00 23.02 N ATOM 194 CA LYS A 16 -3.410 1.841 1.799 1.00 1.30 C ATOM 195 C LYS A 16 -2.144 1.042 1.482 1.00 0.44 C ATOM 196 O LYS A 16 -1.042 1.588 1.493 1.00 5.23 O ATOM 197 CB LYS A 16 -4.208 1.286 2.981 1.00 73.34 C ATOM 198 CG LYS A 16 -3.406 1.388 4.280 1.00 1.11 C ATOM 199 CD LYS A 16 -4.328 1.334 5.499 1.00 31.33 C ATOM 200 CE LYS A 16 -3.547 0.966 6.762 1.00 74.32 C ATOM 201 NZ LYS A 16 -4.363 0.101 7.643 1.00 73.21 N ATOM 0 H LYS A 16 -5.143 1.439 0.691 1.00 23.02 H new ATOM 0 HA LYS A 16 -3.091 2.839 2.101 1.00 1.30 H new ATOM 0 HB2 LYS A 16 -5.144 1.836 3.083 1.00 73.34 H new ATOM 0 HB3 LYS A 16 -4.469 0.245 2.791 1.00 73.34 H new ATOM 0 HG2 LYS A 16 -2.683 0.574 4.330 1.00 1.11 H new ATOM 0 HG3 LYS A 16 -2.839 2.319 4.289 1.00 1.11 H new ATOM 0 HD2 LYS A 16 -4.813 2.301 5.636 1.00 31.33 H new ATOM 0 HD3 LYS A 16 -5.118 0.602 5.330 1.00 31.33 H new ATOM 0 HE2 LYS A 16 -2.625 0.451 6.490 1.00 74.32 H new ATOM 0 HE3 LYS A 16 -3.260 1.872 7.296 1.00 74.32 H new ATOM 0 HZ1 LYS A 16 -3.818 -0.139 8.495 1.00 73.21 H new ATOM 0 HZ2 LYS A 16 -5.230 0.605 7.917 1.00 73.21 H new ATOM 0 HZ3 LYS A 16 -4.615 -0.771 7.136 1.00 73.21 H new ATOM 214 N LYS A 17 -2.344 -0.239 1.208 1.00 3.24 N ATOM 215 CA LYS A 17 -1.234 -1.119 0.890 1.00 74.14 C ATOM 216 C LYS A 17 -1.180 -1.339 -0.623 1.00 21.00 C ATOM 217 O LYS A 17 -1.201 -2.476 -1.090 1.00 12.45 O ATOM 218 CB LYS A 17 -1.327 -2.415 1.697 1.00 22.12 C ATOM 219 CG LYS A 17 -0.579 -2.290 3.026 1.00 73.21 C ATOM 220 CD LYS A 17 -1.545 -1.989 4.173 1.00 3.42 C ATOM 221 CE LYS A 17 -1.711 -3.208 5.083 1.00 65.32 C ATOM 222 NZ LYS A 17 -0.474 -3.448 5.858 1.00 22.13 N ATOM 0 H LYS A 17 -3.260 -0.688 1.200 1.00 3.24 H new ATOM 0 HA LYS A 17 -0.289 -0.659 1.180 1.00 74.14 H new ATOM 0 HB2 LYS A 17 -2.373 -2.655 1.886 1.00 22.12 H new ATOM 0 HB3 LYS A 17 -0.910 -3.239 1.117 1.00 22.12 H new ATOM 0 HG2 LYS A 17 -0.041 -3.215 3.233 1.00 73.21 H new ATOM 0 HG3 LYS A 17 0.165 -1.497 2.955 1.00 73.21 H new ATOM 0 HD2 LYS A 17 -1.174 -1.145 4.754 1.00 3.42 H new ATOM 0 HD3 LYS A 17 -2.515 -1.697 3.770 1.00 3.42 H new ATOM 0 HE2 LYS A 17 -2.548 -3.050 5.763 1.00 65.32 H new ATOM 0 HE3 LYS A 17 -1.948 -4.087 4.484 1.00 65.32 H new ATOM 0 HZ1 LYS A 17 -0.693 -4.034 6.689 1.00 22.13 H new ATOM 0 HZ2 LYS A 17 0.220 -3.941 5.260 1.00 22.13 H new ATOM 0 HZ3 LYS A 17 -0.078 -2.538 6.170 1.00 22.13 H new ATOM 254 N LYS A 19 4.699 -1.529 -1.455 1.00 1.11 N ATOM 255 CA LYS A 19 4.789 -0.185 -0.910 1.00 12.31 C ATOM 256 C LYS A 19 6.065 0.484 -1.424 1.00 34.55 C ATOM 257 O LYS A 19 6.651 0.038 -2.409 1.00 72.13 O ATOM 258 CB LYS A 19 4.683 -0.217 0.616 1.00 44.22 C ATOM 259 CG LYS A 19 3.695 -1.293 1.074 1.00 52.30 C ATOM 260 CD LYS A 19 4.429 -2.476 1.708 1.00 12.31 C ATOM 261 CE LYS A 19 4.488 -2.332 3.230 1.00 20.14 C ATOM 262 NZ LYS A 19 4.601 -3.661 3.872 1.00 32.13 N ATOM 0 HA LYS A 19 3.950 0.422 -1.252 1.00 12.31 H new ATOM 0 HB2 LYS A 19 5.664 -0.411 1.048 1.00 44.22 H new ATOM 0 HB3 LYS A 19 4.361 0.758 0.982 1.00 44.22 H new ATOM 0 HG2 LYS A 19 2.995 -0.867 1.793 1.00 52.30 H new ATOM 0 HG3 LYS A 19 3.108 -1.638 0.223 1.00 52.30 H new ATOM 0 HD2 LYS A 19 3.923 -3.405 1.446 1.00 12.31 H new ATOM 0 HD3 LYS A 19 5.440 -2.539 1.306 1.00 12.31 H new ATOM 0 HE2 LYS A 19 5.340 -1.713 3.510 1.00 20.14 H new ATOM 0 HE3 LYS A 19 3.593 -1.823 3.588 1.00 20.14 H new ATOM 0 HZ1 LYS A 19 4.640 -3.545 4.905 1.00 32.13 H new ATOM 0 HZ2 LYS A 19 3.775 -4.240 3.619 1.00 32.13 H new ATOM 0 HZ3 LYS A 19 5.468 -4.133 3.544 1.00 32.13 H new ATOM 275 N ASN A 20 6.459 1.543 -0.732 1.00 20.21 N ATOM 276 CA ASN A 20 7.656 2.278 -1.105 1.00 61.03 C ATOM 277 C ASN A 20 8.886 1.561 -0.546 1.00 1.21 C ATOM 278 O ASN A 20 9.043 1.446 0.669 1.00 71.34 O ATOM 279 CB ASN A 20 7.634 3.696 -0.530 1.00 44.42 C ATOM 280 CG ASN A 20 6.215 4.269 -0.540 1.00 23.32 C ATOM 281 OD1 ASN A 20 5.580 4.441 0.488 1.00 15.34 O ATOM 282 ND2 ASN A 20 5.754 4.554 -1.754 1.00 73.30 N ATOM 0 H ASN A 20 5.971 1.910 0.085 1.00 20.21 H new ATOM 0 HA ASN A 20 7.693 2.330 -2.193 1.00 61.03 H new ATOM 0 HB2 ASN A 20 8.019 3.685 0.490 1.00 44.42 H new ATOM 0 HB3 ASN A 20 8.294 4.339 -1.112 1.00 44.42 H new ATOM 0 HD21 ASN A 20 4.817 4.941 -1.866 1.00 73.30 H new ATOM 0 HD22 ASN A 20 6.337 4.386 -2.574 1.00 73.30 H new ATOM 289 N GLU A 21 9.726 1.095 -1.458 1.00 60.24 N ATOM 290 CA GLU A 21 10.937 0.391 -1.071 1.00 60.23 C ATOM 291 C GLU A 21 11.945 1.366 -0.460 1.00 62.21 C ATOM 292 O GLU A 21 12.655 1.021 0.482 1.00 74.10 O ATOM 293 CB GLU A 21 11.544 -0.351 -2.263 1.00 12.00 C ATOM 294 CG GLU A 21 12.725 -1.220 -1.823 1.00 45.15 C ATOM 295 CD GLU A 21 12.504 -2.682 -2.216 1.00 53.42 C ATOM 296 OE1 GLU A 21 12.101 -2.966 -3.354 1.00 63.43 O ATOM 297 OE2 GLU A 21 12.770 -3.541 -1.291 1.00 1.22 O ATOM 0 H GLU A 21 9.592 1.191 -2.465 1.00 60.24 H new ATOM 0 HA GLU A 21 10.677 -0.352 -0.317 1.00 60.23 H new ATOM 0 HB2 GLU A 21 10.784 -0.975 -2.733 1.00 12.00 H new ATOM 0 HB3 GLU A 21 11.876 0.367 -3.013 1.00 12.00 H new ATOM 0 HG2 GLU A 21 13.643 -0.851 -2.280 1.00 45.15 H new ATOM 0 HG3 GLU A 21 12.854 -1.145 -0.743 1.00 45.15 H new ATOM 305 N GLN A 22 11.975 2.566 -1.022 1.00 53.34 N ATOM 306 CA GLN A 22 12.885 3.594 -0.545 1.00 42.22 C ATOM 307 C GLN A 22 12.725 3.786 0.963 1.00 3.34 C ATOM 308 O GLN A 22 13.713 3.907 1.687 1.00 42.41 O ATOM 309 CB GLN A 22 12.664 4.911 -1.292 1.00 11.33 C ATOM 310 CG GLN A 22 13.341 4.883 -2.664 1.00 73.12 C ATOM 311 CD GLN A 22 12.588 5.762 -3.664 1.00 62.33 C ATOM 312 OE1 GLN A 22 12.757 6.969 -3.720 1.00 12.10 O ATOM 313 NE2 GLN A 22 11.750 5.091 -4.449 1.00 64.44 N ATOM 0 H GLN A 22 11.384 2.849 -1.803 1.00 53.34 H new ATOM 0 HA GLN A 22 13.906 3.268 -0.744 1.00 42.22 H new ATOM 0 HB2 GLN A 22 11.596 5.090 -1.413 1.00 11.33 H new ATOM 0 HB3 GLN A 22 13.061 5.738 -0.703 1.00 11.33 H new ATOM 0 HG2 GLN A 22 14.370 5.229 -2.573 1.00 73.12 H new ATOM 0 HG3 GLN A 22 13.381 3.858 -3.033 1.00 73.12 H new ATOM 0 HE21 GLN A 22 11.657 4.080 -4.349 1.00 64.44 H new ATOM 0 HE22 GLN A 22 11.201 5.587 -5.151 1.00 64.44 H new ATOM 322 N GLU A 23 11.472 3.806 1.395 1.00 20.32 N ATOM 323 CA GLU A 23 11.169 3.981 2.806 1.00 14.12 C ATOM 324 C GLU A 23 11.882 2.914 3.638 1.00 50.43 C ATOM 325 O GLU A 23 12.289 3.173 4.769 1.00 11.01 O ATOM 326 CB GLU A 23 9.660 3.949 3.051 1.00 44.41 C ATOM 327 CG GLU A 23 9.067 5.359 3.012 1.00 71.04 C ATOM 328 CD GLU A 23 7.991 5.531 4.086 1.00 10.03 C ATOM 329 OE1 GLU A 23 8.296 5.465 5.286 1.00 74.44 O ATOM 330 OE2 GLU A 23 6.800 5.742 3.636 1.00 53.14 O ATOM 0 H GLU A 23 10.655 3.704 0.793 1.00 20.32 H new ATOM 0 HA GLU A 23 11.533 4.960 3.117 1.00 14.12 H new ATOM 0 HB2 GLU A 23 9.179 3.327 2.296 1.00 44.41 H new ATOM 0 HB3 GLU A 23 9.455 3.491 4.019 1.00 44.41 H new ATOM 0 HG2 GLU A 23 9.857 6.094 3.163 1.00 71.04 H new ATOM 0 HG3 GLU A 23 8.638 5.550 2.028 1.00 71.04 H new ATOM 338 N LEU A 24 12.012 1.735 3.045 1.00 41.10 N ATOM 339 CA LEU A 24 12.669 0.628 3.718 1.00 11.41 C ATOM 340 C LEU A 24 14.174 0.897 3.783 1.00 31.11 C ATOM 341 O LEU A 24 14.811 0.636 4.804 1.00 71.24 O ATOM 342 CB LEU A 24 12.310 -0.698 3.043 1.00 13.13 C ATOM 343 CG LEU A 24 11.794 -1.803 3.967 1.00 43.20 C ATOM 344 CD1 LEU A 24 10.765 -2.680 3.250 1.00 13.43 C ATOM 345 CD2 LEU A 24 12.951 -2.625 4.539 1.00 43.35 C ATOM 0 H LEU A 24 11.673 1.523 2.106 1.00 41.10 H new ATOM 0 HA LEU A 24 12.315 0.543 4.745 1.00 11.41 H new ATOM 0 HB2 LEU A 24 11.552 -0.503 2.284 1.00 13.13 H new ATOM 0 HB3 LEU A 24 13.193 -1.069 2.523 1.00 13.13 H new ATOM 0 HG LEU A 24 11.286 -1.335 4.810 1.00 43.20 H new ATOM 0 HD11 LEU A 24 10.414 -3.458 3.928 1.00 13.43 H new ATOM 0 HD12 LEU A 24 9.921 -2.066 2.934 1.00 13.43 H new ATOM 0 HD13 LEU A 24 11.226 -3.141 2.377 1.00 13.43 H new ATOM 0 HD21 LEU A 24 12.556 -3.403 5.192 1.00 43.35 H new ATOM 0 HD22 LEU A 24 13.509 -3.084 3.723 1.00 43.35 H new ATOM 0 HD23 LEU A 24 13.613 -1.974 5.110 1.00 43.35 H new ATOM 357 N LEU A 25 14.699 1.414 2.683 1.00 63.51 N ATOM 358 CA LEU A 25 16.116 1.722 2.603 1.00 54.31 C ATOM 359 C LEU A 25 16.439 2.878 3.552 1.00 3.31 C ATOM 360 O LEU A 25 17.551 2.970 4.068 1.00 22.02 O ATOM 361 CB LEU A 25 16.526 1.985 1.152 1.00 71.41 C ATOM 362 CG LEU A 25 17.858 2.712 0.953 1.00 54.41 C ATOM 363 CD1 LEU A 25 18.875 1.810 0.250 1.00 63.22 C ATOM 364 CD2 LEU A 25 17.656 4.034 0.211 1.00 31.01 C ATOM 0 H LEU A 25 14.168 1.628 1.839 1.00 63.51 H new ATOM 0 HA LEU A 25 16.709 0.868 2.929 1.00 54.31 H new ATOM 0 HB2 LEU A 25 16.575 1.029 0.630 1.00 71.41 H new ATOM 0 HB3 LEU A 25 15.740 2.570 0.674 1.00 71.41 H new ATOM 0 HG LEU A 25 18.265 2.953 1.935 1.00 54.41 H new ATOM 0 HD11 LEU A 25 19.813 2.351 0.121 1.00 63.22 H new ATOM 0 HD12 LEU A 25 19.050 0.919 0.854 1.00 63.22 H new ATOM 0 HD13 LEU A 25 18.488 1.517 -0.726 1.00 63.22 H new ATOM 0 HD21 LEU A 25 18.618 4.530 0.083 1.00 31.01 H new ATOM 0 HD22 LEU A 25 17.215 3.839 -0.767 1.00 31.01 H new ATOM 0 HD23 LEU A 25 16.990 4.677 0.787 1.00 31.01 H new ATOM 376 N GLU A 26 15.444 3.730 3.753 1.00 72.12 N ATOM 377 CA GLU A 26 15.607 4.876 4.631 1.00 21.23 C ATOM 378 C GLU A 26 16.083 4.423 6.014 1.00 55.44 C ATOM 379 O GLU A 26 16.977 5.034 6.597 1.00 11.35 O ATOM 380 CB GLU A 26 14.308 5.676 4.736 1.00 60.15 C ATOM 381 CG GLU A 26 14.576 7.177 4.606 1.00 73.43 C ATOM 382 CD GLU A 26 14.526 7.620 3.142 1.00 1.12 C ATOM 383 OE1 GLU A 26 15.515 8.160 2.624 1.00 45.31 O ATOM 384 OE2 GLU A 26 13.411 7.382 2.540 1.00 63.35 O ATOM 0 H GLU A 26 14.523 3.649 3.323 1.00 72.12 H new ATOM 0 HA GLU A 26 16.366 5.531 4.202 1.00 21.23 H new ATOM 0 HB2 GLU A 26 13.617 5.358 3.956 1.00 60.15 H new ATOM 0 HB3 GLU A 26 13.826 5.470 5.692 1.00 60.15 H new ATOM 0 HG2 GLU A 26 13.837 7.733 5.183 1.00 73.43 H new ATOM 0 HG3 GLU A 26 15.553 7.413 5.028 1.00 73.43 H new ATOM 392 N LEU A 27 15.465 3.354 6.496 1.00 53.35 N ATOM 393 CA LEU A 27 15.815 2.812 7.797 1.00 55.32 C ATOM 394 C LEU A 27 17.275 2.351 7.778 1.00 44.13 C ATOM 395 O LEU A 27 17.981 2.475 8.777 1.00 70.24 O ATOM 396 CB LEU A 27 14.830 1.714 8.202 1.00 23.14 C ATOM 397 CG LEU A 27 14.381 1.723 9.665 1.00 22.23 C ATOM 398 CD1 LEU A 27 15.516 1.278 10.590 1.00 10.21 C ATOM 399 CD2 LEU A 27 13.823 3.092 10.060 1.00 1.22 C ATOM 0 H LEU A 27 14.725 2.849 6.009 1.00 53.35 H new ATOM 0 HA LEU A 27 15.733 3.582 8.564 1.00 55.32 H new ATOM 0 HB2 LEU A 27 13.945 1.796 7.570 1.00 23.14 H new ATOM 0 HB3 LEU A 27 15.286 0.747 7.988 1.00 23.14 H new ATOM 0 HG LEU A 27 13.572 1.001 9.778 1.00 22.23 H new ATOM 0 HD11 LEU A 27 15.170 1.293 11.624 1.00 10.21 H new ATOM 0 HD12 LEU A 27 15.825 0.267 10.326 1.00 10.21 H new ATOM 0 HD13 LEU A 27 16.362 1.956 10.480 1.00 10.21 H new ATOM 0 HD21 LEU A 27 13.511 3.070 11.104 1.00 1.22 H new ATOM 0 HD22 LEU A 27 14.594 3.851 9.927 1.00 1.22 H new ATOM 0 HD23 LEU A 27 12.966 3.331 9.431 1.00 1.22 H new ATOM 411 N ASP A 28 17.681 1.828 6.630 1.00 22.14 N ATOM 412 CA ASP A 28 19.043 1.348 6.468 1.00 33.11 C ATOM 413 C ASP A 28 20.020 2.491 6.757 1.00 43.52 C ATOM 414 O ASP A 28 20.893 2.364 7.613 1.00 13.12 O ATOM 415 CB ASP A 28 19.290 0.865 5.037 1.00 32.12 C ATOM 416 CG ASP A 28 20.304 -0.272 4.905 1.00 41.42 C ATOM 417 OD1 ASP A 28 20.012 -1.323 4.314 1.00 1.12 O ATOM 418 OD2 ASP A 28 21.452 -0.045 5.447 1.00 21.24 O ATOM 0 H ASP A 28 17.091 1.726 5.804 1.00 22.14 H new ATOM 0 HA ASP A 28 19.193 0.519 7.159 1.00 33.11 H new ATOM 0 HB2 ASP A 28 18.342 0.537 4.611 1.00 32.12 H new ATOM 0 HB3 ASP A 28 19.633 1.709 4.439 1.00 32.12 H new ATOM 424 N LYS A 29 19.838 3.580 6.025 1.00 72.54 N ATOM 425 CA LYS A 29 20.692 4.744 6.191 1.00 13.15 C ATOM 426 C LYS A 29 20.472 5.338 7.584 1.00 60.44 C ATOM 427 O LYS A 29 21.390 5.905 8.174 1.00 53.42 O ATOM 428 CB LYS A 29 20.467 5.741 5.053 1.00 25.54 C ATOM 429 CG LYS A 29 19.514 6.859 5.485 1.00 3.43 C ATOM 430 CD LYS A 29 20.250 7.921 6.305 1.00 5.30 C ATOM 431 CE LYS A 29 19.739 9.323 5.969 1.00 33.42 C ATOM 432 NZ LYS A 29 20.657 10.351 6.508 1.00 62.11 N ATOM 0 H LYS A 29 19.112 3.681 5.316 1.00 72.54 H new ATOM 0 HA LYS A 29 21.742 4.458 6.129 1.00 13.15 H new ATOM 0 HB2 LYS A 29 21.421 6.170 4.746 1.00 25.54 H new ATOM 0 HB3 LYS A 29 20.057 5.223 4.186 1.00 25.54 H new ATOM 0 HG2 LYS A 29 19.066 7.320 4.605 1.00 3.43 H new ATOM 0 HG3 LYS A 29 18.699 6.439 6.075 1.00 3.43 H new ATOM 0 HD2 LYS A 29 20.112 7.725 7.368 1.00 5.30 H new ATOM 0 HD3 LYS A 29 21.320 7.862 6.106 1.00 5.30 H new ATOM 0 HE2 LYS A 29 19.651 9.435 4.888 1.00 33.42 H new ATOM 0 HE3 LYS A 29 18.742 9.463 6.386 1.00 33.42 H new ATOM 0 HZ1 LYS A 29 20.296 11.297 6.271 1.00 62.11 H new ATOM 0 HZ2 LYS A 29 20.720 10.253 7.541 1.00 62.11 H new ATOM 0 HZ3 LYS A 29 21.601 10.226 6.090 1.00 62.11 H new ATOM 445 N TRP A 30 19.248 5.188 8.068 1.00 31.44 N ATOM 446 CA TRP A 30 18.895 5.704 9.380 1.00 2.42 C ATOM 447 C TRP A 30 19.822 5.054 10.409 1.00 3.52 C ATOM 448 O TRP A 30 20.052 5.610 11.481 1.00 21.23 O ATOM 449 CB TRP A 30 17.412 5.471 9.680 1.00 12.52 C ATOM 450 CG TRP A 30 16.903 6.213 10.916 1.00 21.43 C ATOM 451 CD1 TRP A 30 16.129 7.306 10.962 1.00 62.12 C ATOM 452 CD2 TRP A 30 17.165 5.871 12.294 1.00 35.42 C ATOM 453 NE1 TRP A 30 15.874 7.692 12.263 1.00 63.14 N ATOM 454 CE2 TRP A 30 16.524 6.792 13.098 1.00 13.11 C ATOM 455 CE3 TRP A 30 17.919 4.819 12.842 1.00 11.34 C ATOM 456 CZ2 TRP A 30 16.572 6.752 14.497 1.00 40.14 C ATOM 457 CZ3 TRP A 30 17.957 4.793 14.242 1.00 63.24 C ATOM 458 CH2 TRP A 30 17.317 5.713 15.065 1.00 14.03 C ATOM 0 H TRP A 30 18.489 4.717 7.576 1.00 31.44 H new ATOM 0 HA TRP A 30 19.034 6.784 9.420 1.00 2.42 H new ATOM 0 HB2 TRP A 30 16.824 5.780 8.816 1.00 12.52 H new ATOM 0 HB3 TRP A 30 17.243 4.403 9.815 1.00 12.52 H new ATOM 0 HD1 TRP A 30 15.752 7.821 10.091 1.00 62.12 H new ATOM 0 HE1 TRP A 30 15.312 8.491 12.557 1.00 63.14 H new ATOM 0 HE3 TRP A 30 18.429 4.088 12.232 1.00 11.34 H new ATOM 0 HZ2 TRP A 30 16.061 7.484 15.105 1.00 40.14 H new ATOM 0 HZ3 TRP A 30 18.523 4.004 14.715 1.00 63.24 H new ATOM 0 HH2 TRP A 30 17.395 5.626 16.139 1.00 14.03 H new ATOM 469 N ALA A 31 20.329 3.884 10.046 1.00 61.42 N ATOM 470 CA ALA A 31 21.227 3.153 10.924 1.00 45.41 C ATOM 471 C ALA A 31 22.409 4.049 11.298 1.00 24.01 C ATOM 472 O ALA A 31 22.972 3.917 12.385 1.00 53.14 O ATOM 473 CB ALA A 31 21.670 1.860 10.238 1.00 10.41 C ATOM 0 H ALA A 31 20.135 3.425 9.156 1.00 61.42 H new ATOM 0 HA ALA A 31 20.719 2.875 11.848 1.00 45.41 H new ATOM 0 HB1 ALA A 31 22.344 1.311 10.896 1.00 10.41 H new ATOM 0 HB2 ALA A 31 20.796 1.246 10.020 1.00 10.41 H new ATOM 0 HB3 ALA A 31 22.186 2.100 9.309 1.00 10.41 H new ATOM 479 N SER A 32 22.750 4.939 10.379 1.00 31.32 N ATOM 480 CA SER A 32 23.856 5.857 10.600 1.00 1.31 C ATOM 481 C SER A 32 23.669 6.591 11.929 1.00 55.33 C ATOM 482 O SER A 32 24.644 6.919 12.603 1.00 11.23 O ATOM 483 CB SER A 32 23.976 6.861 9.452 1.00 43.24 C ATOM 484 OG SER A 32 24.671 8.041 9.845 1.00 44.34 O ATOM 0 H SER A 32 22.281 5.045 9.480 1.00 31.32 H new ATOM 0 HA SER A 32 24.779 5.278 10.639 1.00 1.31 H new ATOM 0 HB2 SER A 32 24.497 6.395 8.616 1.00 43.24 H new ATOM 0 HB3 SER A 32 22.980 7.128 9.098 1.00 43.24 H new ATOM 0 HG SER A 32 24.728 8.656 9.084 1.00 44.34 H new ATOM 490 N LEU A 33 22.410 6.826 12.266 1.00 30.43 N ATOM 491 CA LEU A 33 22.083 7.516 13.503 1.00 1.02 C ATOM 492 C LEU A 33 22.766 6.805 14.674 1.00 11.43 C ATOM 493 O LEU A 33 23.207 7.449 15.624 1.00 41.11 O ATOM 494 CB LEU A 33 20.567 7.643 13.661 1.00 33.04 C ATOM 495 CG LEU A 33 20.057 8.989 14.183 1.00 53.14 C ATOM 496 CD1 LEU A 33 19.639 9.901 13.027 1.00 34.23 C ATOM 497 CD2 LEU A 33 18.928 8.792 15.196 1.00 61.43 C ATOM 0 H LEU A 33 21.604 6.551 11.705 1.00 30.43 H new ATOM 0 HA LEU A 33 22.465 8.537 13.482 1.00 1.02 H new ATOM 0 HB2 LEU A 33 20.104 7.452 12.693 1.00 33.04 H new ATOM 0 HB3 LEU A 33 20.225 6.860 14.338 1.00 33.04 H new ATOM 0 HG LEU A 33 20.874 9.486 14.706 1.00 53.14 H new ATOM 0 HD11 LEU A 33 19.281 10.851 13.424 1.00 34.23 H new ATOM 0 HD12 LEU A 33 20.495 10.080 12.377 1.00 34.23 H new ATOM 0 HD13 LEU A 33 18.843 9.423 12.456 1.00 34.23 H new ATOM 0 HD21 LEU A 33 18.584 9.763 15.551 1.00 61.43 H new ATOM 0 HD22 LEU A 33 18.100 8.266 14.721 1.00 61.43 H new ATOM 0 HD23 LEU A 33 19.294 8.206 16.039 1.00 61.43 H new ATOM 509 N TRP A 34 22.832 5.486 14.566 1.00 3.14 N ATOM 510 CA TRP A 34 23.453 4.681 15.604 1.00 4.04 C ATOM 511 C TRP A 34 24.851 5.244 15.866 1.00 52.53 C ATOM 512 O TRP A 34 25.199 5.544 17.007 1.00 53.10 O ATOM 513 CB TRP A 34 23.468 3.201 15.215 1.00 24.43 C ATOM 514 CG TRP A 34 22.090 2.536 15.244 1.00 63.32 C ATOM 515 CD1 TRP A 34 21.003 2.858 14.527 1.00 15.14 C ATOM 516 CD2 TRP A 34 21.692 1.417 16.063 1.00 71.04 C ATOM 517 NE1 TRP A 34 19.939 2.030 14.823 1.00 71.20 N ATOM 518 CE2 TRP A 34 20.371 1.126 15.787 1.00 35.01 C ATOM 519 CE3 TRP A 34 22.423 0.674 17.005 1.00 33.13 C ATOM 520 CZ2 TRP A 34 19.668 0.090 16.411 1.00 1.21 C ATOM 521 CZ3 TRP A 34 21.706 -0.358 17.621 1.00 13.32 C ATOM 522 CH2 TRP A 34 20.376 -0.664 17.355 1.00 74.02 C ATOM 0 H TRP A 34 22.466 4.955 13.776 1.00 3.14 H new ATOM 0 HA TRP A 34 22.878 4.733 16.528 1.00 4.04 H new ATOM 0 HB2 TRP A 34 23.886 3.103 14.213 1.00 24.43 H new ATOM 0 HB3 TRP A 34 24.133 2.665 15.892 1.00 24.43 H new ATOM 0 HD1 TRP A 34 20.965 3.664 13.809 1.00 15.14 H new ATOM 0 HE1 TRP A 34 19.007 2.073 14.410 1.00 71.20 H new ATOM 0 HE3 TRP A 34 23.457 0.883 17.236 1.00 33.13 H new ATOM 0 HZ2 TRP A 34 18.634 -0.117 16.177 1.00 1.21 H new ATOM 0 HZ3 TRP A 34 22.222 -0.959 18.355 1.00 13.32 H new ATOM 0 HH2 TRP A 34 19.892 -1.478 17.873 1.00 74.02 H new