USER MOD reduce.3.24.130724 H: found=0, std=0, add=225, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 225 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 1 ALA N :NH3+ -173:sc= 0 (180deg=-0.0566) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc=0.000956 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 72:sc= -1.16! USER MOD Single : A 21 LYS NZ :NH3+ 147:sc= -0.288 (180deg=-1.07) USER MOD Single : A 24 ASN : amide:sc=-0.00531 X(o=-0.0053,f=-0.15) USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0416) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 TYR OH : rot 180:sc= -1.9 USER MOD Single : A 31 LYS NZ :NH3+ -138:sc= -0.204 (180deg=-1.01) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -1.171 -10.125 -9.715 1.00 0.00 N ATOM 2 CA ALA A 1 -2.561 -9.755 -9.326 1.00 0.00 C ATOM 3 C ALA A 1 -2.734 -9.734 -7.807 1.00 0.00 C ATOM 4 O ALA A 1 -3.444 -8.880 -7.272 1.00 0.00 O ATOM 5 CB ALA A 1 -3.565 -10.713 -9.958 1.00 0.00 C ATOM 0 H1 ALA A 1 -1.057 -10.014 -10.743 1.00 0.00 H new ATOM 0 H2 ALA A 1 -0.496 -9.505 -9.223 1.00 0.00 H new ATOM 0 H3 ALA A 1 -0.988 -11.114 -9.451 1.00 0.00 H new ATOM 0 HA ALA A 1 -2.749 -8.748 -9.697 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -4.575 -10.428 -9.663 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -3.477 -10.668 -11.044 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.361 -11.729 -9.620 1.00 0.00 H new ATOM 13 N ALA A 2 -2.086 -10.676 -7.115 1.00 0.00 N ATOM 14 CA ALA A 2 -2.177 -10.758 -5.659 1.00 0.00 C ATOM 15 C ALA A 2 -1.612 -9.503 -4.999 1.00 0.00 C ATOM 16 O ALA A 2 -0.427 -9.196 -5.135 1.00 0.00 O ATOM 17 CB ALA A 2 -1.457 -11.998 -5.151 1.00 0.00 C ATOM 0 H ALA A 2 -1.495 -11.390 -7.541 1.00 0.00 H new ATOM 0 HA ALA A 2 -3.231 -10.832 -5.391 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -1.534 -12.044 -4.065 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -1.914 -12.887 -5.585 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -0.407 -11.952 -5.438 1.00 0.00 H new ATOM 23 N CYS A 3 -2.474 -8.779 -4.289 1.00 0.00 N ATOM 24 CA CYS A 3 -2.073 -7.550 -3.609 1.00 0.00 C ATOM 25 C CYS A 3 -1.807 -7.803 -2.127 1.00 0.00 C ATOM 26 O CYS A 3 -2.655 -8.353 -1.421 1.00 0.00 O ATOM 27 CB CYS A 3 -3.165 -6.486 -3.769 1.00 0.00 C ATOM 28 SG CYS A 3 -2.597 -4.780 -3.466 1.00 0.00 S ATOM 0 H CYS A 3 -3.457 -9.023 -4.169 1.00 0.00 H new ATOM 0 HA CYS A 3 -1.149 -7.194 -4.065 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -3.571 -6.548 -4.778 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.981 -6.713 -3.083 1.00 0.00 H new ATOM 33 N TYR A 4 -0.631 -7.385 -1.654 1.00 0.00 N ATOM 34 CA TYR A 4 -0.264 -7.555 -0.252 1.00 0.00 C ATOM 35 C TYR A 4 -0.109 -6.204 0.432 1.00 0.00 C ATOM 36 O TYR A 4 0.705 -5.380 0.012 1.00 0.00 O ATOM 37 CB TYR A 4 1.037 -8.349 -0.123 1.00 0.00 C ATOM 38 CG TYR A 4 0.826 -9.816 0.178 1.00 0.00 C ATOM 39 CD1 TYR A 4 0.403 -10.696 -0.810 1.00 0.00 C ATOM 40 CD2 TYR A 4 1.048 -10.319 1.452 1.00 0.00 C ATOM 41 CE1 TYR A 4 0.207 -12.036 -0.537 1.00 0.00 C ATOM 42 CE2 TYR A 4 0.856 -11.656 1.736 1.00 0.00 C ATOM 43 CZ TYR A 4 0.434 -12.512 0.739 1.00 0.00 C ATOM 44 OH TYR A 4 0.241 -13.846 1.016 1.00 0.00 O ATOM 0 H TYR A 4 0.081 -6.927 -2.223 1.00 0.00 H new ATOM 0 HA TYR A 4 -1.065 -8.109 0.236 1.00 0.00 H new ATOM 0 HB2 TYR A 4 1.603 -8.255 -1.050 1.00 0.00 H new ATOM 0 HB3 TYR A 4 1.644 -7.909 0.668 1.00 0.00 H new ATOM 0 HD1 TYR A 4 0.224 -10.326 -1.809 1.00 0.00 H new ATOM 0 HD2 TYR A 4 1.377 -9.652 2.235 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -0.122 -12.707 -1.317 1.00 0.00 H new ATOM 0 HE2 TYR A 4 1.035 -12.030 2.733 1.00 0.00 H new ATOM 0 HH TYR A 4 0.446 -14.017 1.959 1.00 0.00 H new ATOM 54 N SER A 5 -0.887 -5.986 1.488 1.00 0.00 N ATOM 55 CA SER A 5 -0.825 -4.732 2.234 1.00 0.00 C ATOM 56 C SER A 5 0.562 -4.517 2.842 1.00 0.00 C ATOM 57 O SER A 5 0.976 -3.379 3.065 1.00 0.00 O ATOM 58 CB SER A 5 -1.886 -4.714 3.338 1.00 0.00 C ATOM 59 OG SER A 5 -1.881 -5.925 4.069 1.00 0.00 O ATOM 0 H SER A 5 -1.566 -6.658 1.846 1.00 0.00 H new ATOM 0 HA SER A 5 -1.022 -3.919 1.535 1.00 0.00 H new ATOM 0 HB2 SER A 5 -1.700 -3.878 4.012 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.871 -4.555 2.898 1.00 0.00 H new ATOM 0 HG SER A 5 -2.566 -5.888 4.769 1.00 0.00 H new ATOM 65 N SER A 6 1.279 -5.617 3.095 1.00 0.00 N ATOM 66 CA SER A 6 2.620 -5.535 3.663 1.00 0.00 C ATOM 67 C SER A 6 3.609 -5.061 2.607 1.00 0.00 C ATOM 68 O SER A 6 4.470 -4.225 2.884 1.00 0.00 O ATOM 69 CB SER A 6 3.053 -6.893 4.223 1.00 0.00 C ATOM 70 OG SER A 6 2.465 -7.133 5.487 1.00 0.00 O ATOM 0 H SER A 6 0.952 -6.566 2.915 1.00 0.00 H new ATOM 0 HA SER A 6 2.605 -4.815 4.481 1.00 0.00 H new ATOM 0 HB2 SER A 6 2.767 -7.684 3.529 1.00 0.00 H new ATOM 0 HB3 SER A 6 4.139 -6.924 4.312 1.00 0.00 H new ATOM 0 HG SER A 6 2.756 -8.007 5.822 1.00 0.00 H new ATOM 76 N ASP A 7 3.456 -5.573 1.386 1.00 0.00 N ATOM 77 CA ASP A 7 4.317 -5.175 0.280 1.00 0.00 C ATOM 78 C ASP A 7 4.011 -3.737 -0.096 1.00 0.00 C ATOM 79 O ASP A 7 4.914 -2.914 -0.246 1.00 0.00 O ATOM 80 CB ASP A 7 4.102 -6.092 -0.927 1.00 0.00 C ATOM 81 CG ASP A 7 5.404 -6.464 -1.613 1.00 0.00 C ATOM 82 OD1 ASP A 7 6.337 -6.917 -0.916 1.00 0.00 O ATOM 83 OD2 ASP A 7 5.490 -6.304 -2.850 1.00 0.00 O ATOM 0 H ASP A 7 2.745 -6.262 1.141 1.00 0.00 H new ATOM 0 HA ASP A 7 5.359 -5.259 0.589 1.00 0.00 H new ATOM 0 HB2 ASP A 7 3.593 -7.000 -0.603 1.00 0.00 H new ATOM 0 HB3 ASP A 7 3.446 -5.597 -1.643 1.00 0.00 H new ATOM 88 N CYS A 8 2.717 -3.446 -0.214 1.00 0.00 N ATOM 89 CA CYS A 8 2.257 -2.103 -0.535 1.00 0.00 C ATOM 90 C CYS A 8 2.894 -1.096 0.401 1.00 0.00 C ATOM 91 O CYS A 8 3.485 -0.108 -0.033 1.00 0.00 O ATOM 92 CB CYS A 8 0.744 -2.012 -0.389 1.00 0.00 C ATOM 93 SG CYS A 8 0.078 -0.354 -0.732 1.00 0.00 S ATOM 0 H CYS A 8 1.968 -4.128 -0.091 1.00 0.00 H new ATOM 0 HA CYS A 8 2.540 -1.884 -1.565 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.278 -2.729 -1.065 1.00 0.00 H new ATOM 0 HB3 CYS A 8 0.467 -2.303 0.624 1.00 0.00 H new ATOM 98 N ARG A 9 2.761 -1.366 1.694 1.00 0.00 N ATOM 99 CA ARG A 9 3.317 -0.501 2.716 1.00 0.00 C ATOM 100 C ARG A 9 4.808 -0.278 2.495 1.00 0.00 C ATOM 101 O ARG A 9 5.282 0.852 2.567 1.00 0.00 O ATOM 102 CB ARG A 9 3.083 -1.093 4.098 1.00 0.00 C ATOM 103 CG ARG A 9 3.849 -0.364 5.178 1.00 0.00 C ATOM 104 CD ARG A 9 3.062 -0.280 6.474 1.00 0.00 C ATOM 105 NE ARG A 9 3.479 -1.299 7.437 1.00 0.00 N ATOM 106 CZ ARG A 9 3.014 -2.552 7.453 1.00 0.00 C ATOM 107 NH1 ARG A 9 2.100 -2.948 6.571 1.00 0.00 N ATOM 108 NH2 ARG A 9 3.464 -3.411 8.362 1.00 0.00 N ATOM 0 H ARG A 9 2.269 -2.183 2.057 1.00 0.00 H new ATOM 0 HA ARG A 9 2.811 0.462 2.649 1.00 0.00 H new ATOM 0 HB2 ARG A 9 2.018 -1.061 4.328 1.00 0.00 H new ATOM 0 HB3 ARG A 9 3.377 -2.143 4.094 1.00 0.00 H new ATOM 0 HG2 ARG A 9 4.794 -0.875 5.360 1.00 0.00 H new ATOM 0 HG3 ARG A 9 4.091 0.642 4.835 1.00 0.00 H new ATOM 0 HD2 ARG A 9 3.193 0.709 6.914 1.00 0.00 H new ATOM 0 HD3 ARG A 9 1.999 -0.396 6.261 1.00 0.00 H new ATOM 0 HE ARG A 9 4.169 -1.037 8.141 1.00 0.00 H new ATOM 0 HH11 ARG A 9 1.747 -2.293 5.873 1.00 0.00 H new ATOM 0 HH12 ARG A 9 1.752 -3.907 6.592 1.00 0.00 H new ATOM 0 HH21 ARG A 9 4.162 -3.113 9.044 1.00 0.00 H new ATOM 0 HH22 ARG A 9 3.112 -4.368 8.378 1.00 0.00 H new ATOM 122 N VAL A 10 5.545 -1.357 2.214 1.00 0.00 N ATOM 123 CA VAL A 10 6.980 -1.243 1.971 1.00 0.00 C ATOM 124 C VAL A 10 7.241 -0.283 0.816 1.00 0.00 C ATOM 125 O VAL A 10 8.183 0.511 0.857 1.00 0.00 O ATOM 126 CB VAL A 10 7.618 -2.616 1.661 1.00 0.00 C ATOM 127 CG1 VAL A 10 9.113 -2.469 1.401 1.00 0.00 C ATOM 128 CG2 VAL A 10 7.365 -3.602 2.793 1.00 0.00 C ATOM 0 H VAL A 10 5.175 -2.305 2.150 1.00 0.00 H new ATOM 0 HA VAL A 10 7.438 -0.856 2.881 1.00 0.00 H new ATOM 0 HB VAL A 10 7.150 -3.009 0.759 1.00 0.00 H new ATOM 0 HG11 VAL A 10 9.543 -3.447 1.185 1.00 0.00 H new ATOM 0 HG12 VAL A 10 9.271 -1.807 0.549 1.00 0.00 H new ATOM 0 HG13 VAL A 10 9.596 -2.047 2.283 1.00 0.00 H new ATOM 0 HG21 VAL A 10 7.824 -4.560 2.550 1.00 0.00 H new ATOM 0 HG22 VAL A 10 7.798 -3.216 3.716 1.00 0.00 H new ATOM 0 HG23 VAL A 10 6.291 -3.737 2.925 1.00 0.00 H new ATOM 138 N LYS A 11 6.384 -0.345 -0.201 1.00 0.00 N ATOM 139 CA LYS A 11 6.500 0.535 -1.356 1.00 0.00 C ATOM 140 C LYS A 11 6.167 1.970 -0.971 1.00 0.00 C ATOM 141 O LYS A 11 6.716 2.914 -1.537 1.00 0.00 O ATOM 142 CB LYS A 11 5.571 0.077 -2.484 1.00 0.00 C ATOM 143 CG LYS A 11 5.720 -1.391 -2.860 1.00 0.00 C ATOM 144 CD LYS A 11 6.369 -1.554 -4.225 1.00 0.00 C ATOM 145 CE LYS A 11 6.700 -3.010 -4.516 1.00 0.00 C ATOM 146 NZ LYS A 11 8.148 -3.306 -4.315 1.00 0.00 N ATOM 0 H LYS A 11 5.601 -0.997 -0.246 1.00 0.00 H new ATOM 0 HA LYS A 11 7.531 0.490 -1.708 1.00 0.00 H new ATOM 0 HB2 LYS A 11 4.539 0.261 -2.186 1.00 0.00 H new ATOM 0 HB3 LYS A 11 5.762 0.687 -3.367 1.00 0.00 H new ATOM 0 HG2 LYS A 11 6.321 -1.901 -2.107 1.00 0.00 H new ATOM 0 HG3 LYS A 11 4.740 -1.868 -2.863 1.00 0.00 H new ATOM 0 HD2 LYS A 11 5.699 -1.171 -4.995 1.00 0.00 H new ATOM 0 HD3 LYS A 11 7.280 -0.957 -4.269 1.00 0.00 H new ATOM 0 HE2 LYS A 11 6.105 -3.653 -3.868 1.00 0.00 H new ATOM 0 HE3 LYS A 11 6.421 -3.247 -5.543 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 8.330 -4.308 -4.524 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 8.716 -2.711 -4.952 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 8.410 -3.105 -3.329 1.00 0.00 H new ATOM 160 N CYS A 12 5.274 2.127 0.004 1.00 0.00 N ATOM 161 CA CYS A 12 4.879 3.450 0.467 1.00 0.00 C ATOM 162 C CYS A 12 5.912 4.000 1.452 1.00 0.00 C ATOM 163 O CYS A 12 6.208 5.193 1.442 1.00 0.00 O ATOM 164 CB CYS A 12 3.494 3.404 1.114 1.00 0.00 C ATOM 165 SG CYS A 12 2.174 2.805 0.005 1.00 0.00 S ATOM 0 H CYS A 12 4.813 1.355 0.486 1.00 0.00 H new ATOM 0 HA CYS A 12 4.832 4.116 -0.395 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.536 2.760 1.992 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.235 4.403 1.464 1.00 0.00 H new ATOM 170 N VAL A 13 6.470 3.120 2.287 1.00 0.00 N ATOM 171 CA VAL A 13 7.481 3.524 3.256 1.00 0.00 C ATOM 172 C VAL A 13 8.728 4.046 2.538 1.00 0.00 C ATOM 173 O VAL A 13 9.393 4.968 3.015 1.00 0.00 O ATOM 174 CB VAL A 13 7.873 2.351 4.180 1.00 0.00 C ATOM 175 CG1 VAL A 13 9.018 2.743 5.105 1.00 0.00 C ATOM 176 CG2 VAL A 13 6.667 1.877 4.981 1.00 0.00 C ATOM 0 H VAL A 13 6.237 2.127 2.309 1.00 0.00 H new ATOM 0 HA VAL A 13 7.053 4.319 3.867 1.00 0.00 H new ATOM 0 HB VAL A 13 8.216 1.526 3.556 1.00 0.00 H new ATOM 0 HG11 VAL A 13 9.274 1.899 5.745 1.00 0.00 H new ATOM 0 HG12 VAL A 13 9.887 3.024 4.510 1.00 0.00 H new ATOM 0 HG13 VAL A 13 8.713 3.588 5.723 1.00 0.00 H new ATOM 0 HG21 VAL A 13 6.961 1.050 5.627 1.00 0.00 H new ATOM 0 HG22 VAL A 13 6.290 2.698 5.591 1.00 0.00 H new ATOM 0 HG23 VAL A 13 5.885 1.544 4.299 1.00 0.00 H new ATOM 186 N ALA A 14 9.028 3.453 1.383 1.00 0.00 N ATOM 187 CA ALA A 14 10.183 3.852 0.583 1.00 0.00 C ATOM 188 C ALA A 14 9.840 5.002 -0.366 1.00 0.00 C ATOM 189 O ALA A 14 10.727 5.742 -0.792 1.00 0.00 O ATOM 190 CB ALA A 14 10.706 2.669 -0.209 1.00 0.00 C ATOM 0 H ALA A 14 8.483 2.691 0.980 1.00 0.00 H new ATOM 0 HA ALA A 14 10.956 4.200 1.269 1.00 0.00 H new ATOM 0 HB1 ALA A 14 11.567 2.980 -0.801 1.00 0.00 H new ATOM 0 HB2 ALA A 14 11.004 1.876 0.476 1.00 0.00 H new ATOM 0 HB3 ALA A 14 9.923 2.301 -0.872 1.00 0.00 H new ATOM 196 N MET A 15 8.555 5.152 -0.699 1.00 0.00 N ATOM 197 CA MET A 15 8.122 6.220 -1.601 1.00 0.00 C ATOM 198 C MET A 15 7.682 7.463 -0.819 1.00 0.00 C ATOM 199 O MET A 15 7.061 8.369 -1.379 1.00 0.00 O ATOM 200 CB MET A 15 6.975 5.740 -2.498 1.00 0.00 C ATOM 201 CG MET A 15 7.412 4.767 -3.582 1.00 0.00 C ATOM 202 SD MET A 15 7.879 5.591 -5.114 1.00 0.00 S ATOM 203 CE MET A 15 9.056 4.417 -5.783 1.00 0.00 C ATOM 0 H MET A 15 7.803 4.552 -0.360 1.00 0.00 H new ATOM 0 HA MET A 15 8.974 6.488 -2.225 1.00 0.00 H new ATOM 0 HB2 MET A 15 6.216 5.262 -1.878 1.00 0.00 H new ATOM 0 HB3 MET A 15 6.506 6.605 -2.966 1.00 0.00 H new ATOM 0 HG2 MET A 15 8.256 4.181 -3.219 1.00 0.00 H new ATOM 0 HG3 MET A 15 6.601 4.067 -3.784 1.00 0.00 H new ATOM 0 HE1 MET A 15 9.437 4.786 -6.735 1.00 0.00 H new ATOM 0 HE2 MET A 15 9.884 4.293 -5.084 1.00 0.00 H new ATOM 0 HE3 MET A 15 8.564 3.456 -5.937 1.00 0.00 H new ATOM 213 N GLY A 16 8.024 7.509 0.470 1.00 0.00 N ATOM 214 CA GLY A 16 7.672 8.653 1.296 1.00 0.00 C ATOM 215 C GLY A 16 6.207 8.678 1.694 1.00 0.00 C ATOM 216 O GLY A 16 5.453 9.541 1.242 1.00 0.00 O ATOM 0 H GLY A 16 8.538 6.774 0.955 1.00 0.00 H new ATOM 0 HA2 GLY A 16 8.286 8.645 2.197 1.00 0.00 H new ATOM 0 HA3 GLY A 16 7.910 9.569 0.756 1.00 0.00 H new ATOM 220 N PHE A 17 5.808 7.735 2.543 1.00 0.00 N ATOM 221 CA PHE A 17 4.425 7.652 3.013 1.00 0.00 C ATOM 222 C PHE A 17 4.380 7.171 4.461 1.00 0.00 C ATOM 223 O PHE A 17 5.391 6.720 5.004 1.00 0.00 O ATOM 224 CB PHE A 17 3.607 6.705 2.125 1.00 0.00 C ATOM 225 CG PHE A 17 3.361 7.229 0.742 1.00 0.00 C ATOM 226 CD1 PHE A 17 2.277 8.046 0.483 1.00 0.00 C ATOM 227 CD2 PHE A 17 4.212 6.901 -0.299 1.00 0.00 C ATOM 228 CE1 PHE A 17 2.045 8.530 -0.791 1.00 0.00 C ATOM 229 CE2 PHE A 17 3.988 7.381 -1.575 1.00 0.00 C ATOM 230 CZ PHE A 17 2.902 8.198 -1.821 1.00 0.00 C ATOM 0 H PHE A 17 6.423 7.015 2.921 1.00 0.00 H new ATOM 0 HA PHE A 17 3.989 8.649 2.958 1.00 0.00 H new ATOM 0 HB2 PHE A 17 4.127 5.750 2.054 1.00 0.00 H new ATOM 0 HB3 PHE A 17 2.648 6.511 2.605 1.00 0.00 H new ATOM 0 HD1 PHE A 17 1.603 8.309 1.285 1.00 0.00 H new ATOM 0 HD2 PHE A 17 5.062 6.262 -0.111 1.00 0.00 H new ATOM 0 HE1 PHE A 17 1.194 9.167 -0.980 1.00 0.00 H new ATOM 0 HE2 PHE A 17 4.660 7.118 -2.378 1.00 0.00 H new ATOM 0 HZ PHE A 17 2.724 8.576 -2.817 1.00 0.00 H new ATOM 240 N SER A 18 3.208 7.272 5.089 1.00 0.00 N ATOM 241 CA SER A 18 3.056 6.842 6.480 1.00 0.00 C ATOM 242 C SER A 18 2.656 5.366 6.592 1.00 0.00 C ATOM 243 O SER A 18 2.538 4.841 7.700 1.00 0.00 O ATOM 244 CB SER A 18 2.030 7.720 7.206 1.00 0.00 C ATOM 245 OG SER A 18 2.419 7.954 8.548 1.00 0.00 O ATOM 0 H SER A 18 2.359 7.643 4.663 1.00 0.00 H new ATOM 0 HA SER A 18 4.030 6.955 6.956 1.00 0.00 H new ATOM 0 HB2 SER A 18 1.925 8.671 6.683 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.053 7.236 7.186 1.00 0.00 H new ATOM 0 HG SER A 18 1.749 8.517 8.989 1.00 0.00 H new ATOM 251 N SER A 19 2.460 4.705 5.446 1.00 0.00 N ATOM 252 CA SER A 19 2.076 3.285 5.400 1.00 0.00 C ATOM 253 C SER A 19 1.433 2.936 4.054 1.00 0.00 C ATOM 254 O SER A 19 1.388 3.765 3.145 1.00 0.00 O ATOM 255 CB SER A 19 1.108 2.937 6.538 1.00 0.00 C ATOM 256 OG SER A 19 1.761 2.196 7.556 1.00 0.00 O ATOM 0 H SER A 19 2.562 5.135 4.527 1.00 0.00 H new ATOM 0 HA SER A 19 2.986 2.697 5.522 1.00 0.00 H new ATOM 0 HB2 SER A 19 0.694 3.853 6.960 1.00 0.00 H new ATOM 0 HB3 SER A 19 0.271 2.360 6.144 1.00 0.00 H new ATOM 0 HG SER A 19 2.363 2.786 8.055 1.00 0.00 H new ATOM 262 N GLY A 20 0.940 1.704 3.937 1.00 0.00 N ATOM 263 CA GLY A 20 0.298 1.259 2.707 1.00 0.00 C ATOM 264 C GLY A 20 -0.519 -0.004 2.909 1.00 0.00 C ATOM 265 O GLY A 20 -0.288 -0.749 3.866 1.00 0.00 O ATOM 0 H GLY A 20 0.974 1.002 4.676 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -0.349 2.051 2.330 1.00 0.00 H new ATOM 0 HA3 GLY A 20 1.058 1.080 1.947 1.00 0.00 H new ATOM 269 N LYS A 21 -1.482 -0.251 2.017 1.00 0.00 N ATOM 270 CA LYS A 21 -2.327 -1.430 2.119 1.00 0.00 C ATOM 271 C LYS A 21 -2.828 -1.871 0.755 1.00 0.00 C ATOM 272 O LYS A 21 -2.357 -1.410 -0.281 1.00 0.00 O ATOM 273 CB LYS A 21 -3.525 -1.162 3.035 1.00 0.00 C ATOM 274 CG LYS A 21 -4.576 -0.239 2.430 1.00 0.00 C ATOM 275 CD LYS A 21 -5.653 0.127 3.442 1.00 0.00 C ATOM 276 CE LYS A 21 -7.046 0.061 2.834 1.00 0.00 C ATOM 277 NZ LYS A 21 -7.334 -1.274 2.236 1.00 0.00 N ATOM 0 H LYS A 21 -1.691 0.351 1.221 1.00 0.00 H new ATOM 0 HA LYS A 21 -1.718 -2.228 2.544 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -3.994 -2.112 3.289 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -3.166 -0.725 3.967 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -4.096 0.669 2.065 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -5.035 -0.725 1.569 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -5.596 -0.550 4.294 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -5.469 1.132 3.821 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -7.787 0.281 3.602 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -7.143 0.830 2.067 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -8.345 -1.492 2.344 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -7.088 -1.262 1.226 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -6.770 -2.001 2.721 1.00 0.00 H new ATOM 291 N CYS A 22 -3.792 -2.768 0.774 1.00 0.00 N ATOM 292 CA CYS A 22 -4.377 -3.289 -0.446 1.00 0.00 C ATOM 293 C CYS A 22 -5.897 -3.298 -0.362 1.00 0.00 C ATOM 294 O CYS A 22 -6.472 -3.815 0.597 1.00 0.00 O ATOM 295 CB CYS A 22 -3.856 -4.698 -0.700 1.00 0.00 C ATOM 296 SG CYS A 22 -2.207 -4.746 -1.474 1.00 0.00 S ATOM 0 H CYS A 22 -4.191 -3.155 1.629 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.090 -2.641 -1.274 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -3.818 -5.237 0.247 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -4.563 -5.226 -1.340 1.00 0.00 H new ATOM 301 N ILE A 23 -6.538 -2.725 -1.373 1.00 0.00 N ATOM 302 CA ILE A 23 -7.985 -2.669 -1.434 1.00 0.00 C ATOM 303 C ILE A 23 -8.497 -3.829 -2.303 1.00 0.00 C ATOM 304 O ILE A 23 -7.908 -4.911 -2.268 1.00 0.00 O ATOM 305 CB ILE A 23 -8.437 -1.283 -1.964 1.00 0.00 C ATOM 306 CG1 ILE A 23 -9.886 -1.001 -1.569 1.00 0.00 C ATOM 307 CG2 ILE A 23 -8.238 -1.166 -3.473 1.00 0.00 C ATOM 308 CD1 ILE A 23 -10.017 0.023 -0.462 1.00 0.00 C ATOM 0 H ILE A 23 -6.069 -2.290 -2.167 1.00 0.00 H new ATOM 0 HA ILE A 23 -8.415 -2.784 -0.439 1.00 0.00 H new ATOM 0 HB ILE A 23 -7.806 -0.525 -1.499 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -10.432 -0.651 -2.445 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -10.356 -1.932 -1.251 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -8.566 -0.182 -3.808 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -7.183 -1.298 -3.712 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -8.823 -1.935 -3.978 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -11.071 0.176 -0.231 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -9.498 -0.335 0.428 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -9.576 0.966 -0.785 1.00 0.00 H new ATOM 320 N ASN A 24 -9.571 -3.623 -3.079 1.00 0.00 N ATOM 321 CA ASN A 24 -10.109 -4.671 -3.937 1.00 0.00 C ATOM 322 C ASN A 24 -8.985 -5.469 -4.594 1.00 0.00 C ATOM 323 O ASN A 24 -9.006 -6.699 -4.611 1.00 0.00 O ATOM 324 CB ASN A 24 -11.008 -4.070 -5.019 1.00 0.00 C ATOM 325 CG ASN A 24 -12.450 -4.528 -4.899 1.00 0.00 C ATOM 326 OD1 ASN A 24 -12.726 -5.716 -4.731 1.00 0.00 O ATOM 327 ND2 ASN A 24 -13.380 -3.583 -4.987 1.00 0.00 N ATOM 0 H ASN A 24 -10.079 -2.739 -3.125 1.00 0.00 H new ATOM 0 HA ASN A 24 -10.698 -5.342 -3.312 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -10.969 -2.983 -4.956 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -10.623 -4.346 -6.001 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -14.367 -3.830 -4.915 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -13.107 -2.610 -5.126 1.00 0.00 H new ATOM 334 N SER A 25 -7.998 -4.746 -5.116 1.00 0.00 N ATOM 335 CA SER A 25 -6.843 -5.349 -5.763 1.00 0.00 C ATOM 336 C SER A 25 -5.856 -4.267 -6.202 1.00 0.00 C ATOM 337 O SER A 25 -5.218 -4.380 -7.250 1.00 0.00 O ATOM 338 CB SER A 25 -7.279 -6.195 -6.962 1.00 0.00 C ATOM 339 OG SER A 25 -6.562 -7.417 -7.016 1.00 0.00 O ATOM 0 H SER A 25 -7.979 -3.726 -5.101 1.00 0.00 H new ATOM 0 HA SER A 25 -6.346 -6.002 -5.046 1.00 0.00 H new ATOM 0 HB2 SER A 25 -8.348 -6.400 -6.896 1.00 0.00 H new ATOM 0 HB3 SER A 25 -7.118 -5.635 -7.883 1.00 0.00 H new ATOM 0 HG SER A 25 -6.861 -7.938 -7.790 1.00 0.00 H new ATOM 345 N LYS A 26 -5.745 -3.213 -5.392 1.00 0.00 N ATOM 346 CA LYS A 26 -4.846 -2.105 -5.698 1.00 0.00 C ATOM 347 C LYS A 26 -4.219 -1.524 -4.433 1.00 0.00 C ATOM 348 O LYS A 26 -4.923 -1.124 -3.505 1.00 0.00 O ATOM 349 CB LYS A 26 -5.596 -1.009 -6.457 1.00 0.00 C ATOM 350 CG LYS A 26 -5.720 -1.281 -7.948 1.00 0.00 C ATOM 351 CD LYS A 26 -6.471 -0.166 -8.659 1.00 0.00 C ATOM 352 CE LYS A 26 -6.948 -0.598 -10.040 1.00 0.00 C ATOM 353 NZ LYS A 26 -5.822 -1.035 -10.915 1.00 0.00 N ATOM 0 H LYS A 26 -6.266 -3.106 -4.522 1.00 0.00 H new ATOM 0 HA LYS A 26 -4.043 -2.495 -6.324 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.593 -0.900 -6.031 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.082 -0.059 -6.310 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.726 -1.386 -8.383 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -6.238 -2.227 -8.104 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.327 0.137 -8.057 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.823 0.706 -8.754 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -7.663 -1.414 -9.936 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.475 0.229 -10.515 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.177 -1.206 -11.878 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -5.094 -0.293 -10.941 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.409 -1.912 -10.537 1.00 0.00 H new ATOM 367 N CYS A 27 -2.888 -1.479 -4.418 1.00 0.00 N ATOM 368 CA CYS A 27 -2.130 -0.951 -3.307 1.00 0.00 C ATOM 369 C CYS A 27 -2.398 0.530 -3.116 1.00 0.00 C ATOM 370 O CYS A 27 -2.414 1.308 -4.071 1.00 0.00 O ATOM 371 CB CYS A 27 -0.643 -1.195 -3.563 1.00 0.00 C ATOM 372 SG CYS A 27 0.490 -0.060 -2.695 1.00 0.00 S ATOM 0 H CYS A 27 -2.309 -1.813 -5.188 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.436 -1.460 -2.393 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.403 -2.217 -3.270 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -0.458 -1.119 -4.634 1.00 0.00 H new ATOM 377 N LYS A 28 -2.588 0.893 -1.867 1.00 0.00 N ATOM 378 CA LYS A 28 -2.843 2.274 -1.486 1.00 0.00 C ATOM 379 C LYS A 28 -1.846 2.709 -0.423 1.00 0.00 C ATOM 380 O LYS A 28 -1.419 1.902 0.401 1.00 0.00 O ATOM 381 CB LYS A 28 -4.273 2.430 -0.966 1.00 0.00 C ATOM 382 CG LYS A 28 -4.590 3.823 -0.449 1.00 0.00 C ATOM 383 CD LYS A 28 -6.090 4.052 -0.334 1.00 0.00 C ATOM 384 CE LYS A 28 -6.690 4.507 -1.658 1.00 0.00 C ATOM 385 NZ LYS A 28 -7.912 5.340 -1.463 1.00 0.00 N ATOM 0 H LYS A 28 -2.571 0.242 -1.082 1.00 0.00 H new ATOM 0 HA LYS A 28 -2.725 2.908 -2.365 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -4.970 2.183 -1.767 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -4.439 1.709 -0.165 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -4.124 3.964 0.526 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -4.158 4.567 -1.119 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -6.576 3.131 -0.011 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -6.287 4.802 0.432 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -5.947 5.078 -2.215 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -6.939 3.634 -2.262 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -8.287 5.628 -2.389 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -8.631 4.787 -0.954 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -7.670 6.186 -0.909 1.00 0.00 H new ATOM 399 N CYS A 29 -1.476 3.979 -0.445 1.00 0.00 N ATOM 400 CA CYS A 29 -0.522 4.502 0.521 1.00 0.00 C ATOM 401 C CYS A 29 -1.219 5.301 1.615 1.00 0.00 C ATOM 402 O CYS A 29 -2.270 5.907 1.393 1.00 0.00 O ATOM 403 CB CYS A 29 0.535 5.363 -0.173 1.00 0.00 C ATOM 404 SG CYS A 29 1.740 4.413 -1.158 1.00 0.00 S ATOM 0 H CYS A 29 -1.819 4.665 -1.118 1.00 0.00 H new ATOM 0 HA CYS A 29 -0.028 3.650 0.989 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.034 6.080 -0.824 1.00 0.00 H new ATOM 0 HB3 CYS A 29 1.072 5.939 0.581 1.00 0.00 H new ATOM 409 N TYR A 30 -0.615 5.287 2.797 1.00 0.00 N ATOM 410 CA TYR A 30 -1.144 5.995 3.956 1.00 0.00 C ATOM 411 C TYR A 30 -0.495 7.367 4.073 1.00 0.00 C ATOM 412 O TYR A 30 0.227 7.648 5.032 1.00 0.00 O ATOM 413 CB TYR A 30 -0.898 5.191 5.236 1.00 0.00 C ATOM 414 CG TYR A 30 -1.701 3.909 5.346 1.00 0.00 C ATOM 415 CD1 TYR A 30 -2.320 3.337 4.240 1.00 0.00 C ATOM 416 CD2 TYR A 30 -1.835 3.271 6.571 1.00 0.00 C ATOM 417 CE1 TYR A 30 -3.047 2.169 4.354 1.00 0.00 C ATOM 418 CE2 TYR A 30 -2.559 2.103 6.694 1.00 0.00 C ATOM 419 CZ TYR A 30 -3.164 1.556 5.584 1.00 0.00 C ATOM 420 OH TYR A 30 -3.888 0.391 5.707 1.00 0.00 O ATOM 0 H TYR A 30 0.254 4.785 2.979 1.00 0.00 H new ATOM 0 HA TYR A 30 -2.219 6.119 3.823 1.00 0.00 H new ATOM 0 HB2 TYR A 30 0.162 4.945 5.296 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -1.128 5.822 6.095 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -2.230 3.815 3.275 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -1.364 3.697 7.445 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -3.521 1.738 3.485 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -2.651 1.620 7.656 1.00 0.00 H new ATOM 0 HH TYR A 30 -3.869 0.091 6.640 1.00 0.00 H new ATOM 430 N LYS A 31 -0.752 8.209 3.081 1.00 0.00 N ATOM 431 CA LYS A 31 -0.194 9.560 3.047 1.00 0.00 C ATOM 432 C LYS A 31 -0.436 10.287 4.370 1.00 0.00 C ATOM 433 O LYS A 31 -1.616 10.478 4.737 1.00 0.00 O ATOM 434 CB LYS A 31 -0.806 10.368 1.895 1.00 0.00 C ATOM 435 CG LYS A 31 -0.870 9.619 0.571 1.00 0.00 C ATOM 436 CD LYS A 31 -0.866 10.578 -0.612 1.00 0.00 C ATOM 437 CE LYS A 31 -2.249 11.166 -0.863 1.00 0.00 C ATOM 438 NZ LYS A 31 -3.284 10.107 -1.037 1.00 0.00 N ATOM 439 OXT LYS A 31 0.559 10.654 5.030 1.00 0.00 O ATOM 0 H LYS A 31 -1.346 7.981 2.284 1.00 0.00 H new ATOM 0 HA LYS A 31 0.881 9.471 2.889 1.00 0.00 H new ATOM 0 HB2 LYS A 31 -1.814 10.673 2.176 1.00 0.00 H new ATOM 0 HB3 LYS A 31 -0.224 11.279 1.756 1.00 0.00 H new ATOM 0 HG2 LYS A 31 -0.020 8.941 0.494 1.00 0.00 H new ATOM 0 HG3 LYS A 31 -1.771 9.006 0.541 1.00 0.00 H new ATOM 0 HD2 LYS A 31 -0.156 11.384 -0.425 1.00 0.00 H new ATOM 0 HD3 LYS A 31 -0.526 10.054 -1.505 1.00 0.00 H new ATOM 0 HE2 LYS A 31 -2.526 11.810 -0.028 1.00 0.00 H new ATOM 0 HE3 LYS A 31 -2.220 11.794 -1.754 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -3.919 10.367 -1.818 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 -2.821 9.201 -1.254 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -3.835 10.013 -0.160 1.00 0.00 H new TER 453 LYS A 31