USER MOD reduce.3.24.130724 H: found=0, std=0, add=151, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 148 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 CYS N :NH3+ -132:sc= 2.34 (180deg=1.24) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 GLN : amide:sc= -0.5 K(o=-0.5,f=-2.1!) USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=-0.0013) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 2.368 -0.070 0.677 1.00 43.54 N ATOM 2 CA CYS A 1 2.842 -0.321 -0.679 1.00 24.11 C ATOM 3 C CYS A 1 1.994 -1.390 -1.362 1.00 40.33 C ATOM 4 O CYS A 1 2.385 -2.554 -1.436 1.00 63.11 O ATOM 5 CB CYS A 1 4.309 -0.756 -0.656 1.00 60.12 C ATOM 6 SG CYS A 1 4.684 -2.044 0.577 1.00 53.41 S ATOM 0 H1 CYS A 1 2.279 0.955 0.829 1.00 43.54 H new ATOM 0 H2 CYS A 1 1.441 -0.522 0.810 1.00 43.54 H new ATOM 0 H3 CYS A 1 3.046 -0.464 1.360 1.00 43.54 H new ATOM 0 HA CYS A 1 2.753 0.606 -1.246 1.00 24.11 H new ATOM 0 HB2 CYS A 1 4.583 -1.124 -1.645 1.00 60.12 H new ATOM 0 HB3 CYS A 1 4.932 0.116 -0.456 1.00 60.12 H new ATOM 11 N ALA A 2 0.831 -0.984 -1.861 1.00 35.44 N ATOM 12 CA ALA A 2 -0.072 -1.906 -2.540 1.00 11.42 C ATOM 13 C ALA A 2 0.386 -2.168 -3.970 1.00 62.53 C ATOM 14 O ALA A 2 0.512 -3.319 -4.390 1.00 50.13 O ATOM 15 CB ALA A 2 -1.491 -1.357 -2.531 1.00 12.14 C ATOM 0 H ALA A 2 0.492 -0.023 -1.808 1.00 35.44 H new ATOM 0 HA ALA A 2 -0.057 -2.854 -2.002 1.00 11.42 H new ATOM 0 HB1 ALA A 2 -2.155 -2.055 -3.041 1.00 12.14 H new ATOM 0 HB2 ALA A 2 -1.824 -1.226 -1.501 1.00 12.14 H new ATOM 0 HB3 ALA A 2 -1.512 -0.396 -3.044 1.00 12.14 H new ATOM 21 N ASP A 3 0.634 -1.096 -4.714 1.00 15.22 N ATOM 22 CA ASP A 3 1.078 -1.211 -6.098 1.00 4.12 C ATOM 23 C ASP A 3 2.590 -1.403 -6.169 1.00 20.34 C ATOM 24 O ASP A 3 3.096 -2.102 -7.046 1.00 22.11 O ATOM 25 CB ASP A 3 0.672 0.032 -6.891 1.00 62.04 C ATOM 26 CG ASP A 3 1.181 1.313 -6.261 1.00 0.32 C ATOM 27 OD1 ASP A 3 0.400 1.973 -5.543 1.00 72.31 O ATOM 28 OD2 ASP A 3 2.361 1.656 -6.484 1.00 54.43 O ATOM 0 H ASP A 3 0.535 -0.137 -4.382 1.00 15.22 H new ATOM 0 HA ASP A 3 0.597 -2.085 -6.537 1.00 4.12 H new ATOM 0 HB2 ASP A 3 1.057 -0.047 -7.908 1.00 62.04 H new ATOM 0 HB3 ASP A 3 -0.415 0.074 -6.964 1.00 62.04 H new ATOM 33 N ALA A 4 3.305 -0.777 -5.239 1.00 62.55 N ATOM 34 CA ALA A 4 4.758 -0.881 -5.196 1.00 5.40 C ATOM 35 C ALA A 4 5.207 -2.337 -5.251 1.00 44.14 C ATOM 36 O ALA A 4 6.269 -2.650 -5.791 1.00 1.35 O ATOM 37 CB ALA A 4 5.298 -0.207 -3.943 1.00 21.33 C ATOM 0 H ALA A 4 2.902 -0.193 -4.506 1.00 62.55 H new ATOM 0 HA ALA A 4 5.160 -0.372 -6.072 1.00 5.40 H new ATOM 0 HB1 ALA A 4 6.384 -0.292 -3.924 1.00 21.33 H new ATOM 0 HB2 ALA A 4 5.017 0.846 -3.946 1.00 21.33 H new ATOM 0 HB3 ALA A 4 4.880 -0.692 -3.060 1.00 21.33 H new ATOM 43 N VAL A 5 4.393 -3.224 -4.690 1.00 35.41 N ATOM 44 CA VAL A 5 4.706 -4.648 -4.676 1.00 31.31 C ATOM 45 C VAL A 5 5.081 -5.142 -6.069 1.00 22.15 C ATOM 46 O VAL A 5 5.898 -6.051 -6.217 1.00 44.00 O ATOM 47 CB VAL A 5 3.520 -5.479 -4.151 1.00 53.20 C ATOM 48 CG1 VAL A 5 2.354 -5.421 -5.126 1.00 51.33 C ATOM 49 CG2 VAL A 5 3.946 -6.918 -3.902 1.00 41.31 C ATOM 0 H VAL A 5 3.511 -2.982 -4.239 1.00 35.41 H new ATOM 0 HA VAL A 5 5.556 -4.778 -4.006 1.00 31.31 H new ATOM 0 HB VAL A 5 3.192 -5.052 -3.203 1.00 53.20 H new ATOM 0 HG11 VAL A 5 1.526 -6.014 -4.738 1.00 51.33 H new ATOM 0 HG12 VAL A 5 2.034 -4.386 -5.249 1.00 51.33 H new ATOM 0 HG13 VAL A 5 2.666 -5.821 -6.091 1.00 51.33 H new ATOM 0 HG21 VAL A 5 3.096 -7.490 -3.531 1.00 41.31 H new ATOM 0 HG22 VAL A 5 4.302 -7.359 -4.833 1.00 41.31 H new ATOM 0 HG23 VAL A 5 4.746 -6.938 -3.162 1.00 41.31 H new ATOM 59 N TYR A 6 4.479 -4.537 -7.087 1.00 25.24 N ATOM 60 CA TYR A 6 4.749 -4.917 -8.468 1.00 51.44 C ATOM 61 C TYR A 6 6.248 -4.916 -8.751 1.00 61.21 C ATOM 62 O TYR A 6 6.833 -5.953 -9.067 1.00 45.44 O ATOM 63 CB TYR A 6 4.037 -3.963 -9.429 1.00 43.43 C ATOM 64 CG TYR A 6 2.639 -4.405 -9.797 1.00 60.10 C ATOM 65 CD1 TYR A 6 2.383 -5.026 -11.013 1.00 53.33 C ATOM 66 CD2 TYR A 6 1.574 -4.203 -8.927 1.00 63.33 C ATOM 67 CE1 TYR A 6 1.107 -5.431 -11.354 1.00 14.24 C ATOM 68 CE2 TYR A 6 0.295 -4.606 -9.259 1.00 21.54 C ATOM 69 CZ TYR A 6 0.066 -5.219 -10.473 1.00 23.31 C ATOM 70 OH TYR A 6 -1.206 -5.623 -10.808 1.00 10.34 O ATOM 0 H TYR A 6 3.801 -3.782 -6.982 1.00 25.24 H new ATOM 0 HA TYR A 6 4.370 -5.927 -8.621 1.00 51.44 H new ATOM 0 HB2 TYR A 6 3.988 -2.973 -8.975 1.00 43.43 H new ATOM 0 HB3 TYR A 6 4.630 -3.868 -10.339 1.00 43.43 H new ATOM 0 HD1 TYR A 6 3.196 -5.195 -11.704 1.00 53.33 H new ATOM 0 HD2 TYR A 6 1.749 -3.723 -7.976 1.00 63.33 H new ATOM 0 HE1 TYR A 6 0.925 -5.911 -12.304 1.00 14.24 H new ATOM 0 HE2 TYR A 6 -0.521 -4.442 -8.571 1.00 21.54 H new ATOM 0 HH TYR A 6 -1.822 -5.401 -10.079 1.00 10.34 H new ATOM 80 N THR A 7 6.866 -3.745 -8.634 1.00 54.40 N ATOM 81 CA THR A 7 8.296 -3.607 -8.877 1.00 10.12 C ATOM 82 C THR A 7 9.108 -4.255 -7.761 1.00 51.40 C ATOM 83 O THR A 7 10.150 -4.862 -8.010 1.00 32.04 O ATOM 84 CB THR A 7 8.705 -2.127 -9.001 1.00 52.01 C ATOM 85 OG1 THR A 7 7.713 -1.405 -9.739 1.00 73.14 O ATOM 86 CG2 THR A 7 10.054 -1.994 -9.691 1.00 60.41 C ATOM 0 H THR A 7 6.398 -2.878 -8.372 1.00 54.40 H new ATOM 0 HA THR A 7 8.507 -4.114 -9.818 1.00 10.12 H new ATOM 0 HB THR A 7 8.786 -1.710 -7.997 1.00 52.01 H new ATOM 0 HG1 THR A 7 7.979 -0.465 -9.812 1.00 73.14 H new ATOM 0 HG21 THR A 7 10.321 -0.940 -9.767 1.00 60.41 H new ATOM 0 HG22 THR A 7 10.813 -2.520 -9.111 1.00 60.41 H new ATOM 0 HG23 THR A 7 9.996 -2.427 -10.690 1.00 60.41 H new ATOM 94 N CYS A 8 8.625 -4.122 -6.530 1.00 75.14 N ATOM 95 CA CYS A 8 9.305 -4.695 -5.375 1.00 40.42 C ATOM 96 C CYS A 8 9.526 -6.193 -5.562 1.00 10.05 C ATOM 97 O CYS A 8 10.547 -6.737 -5.140 1.00 74.51 O ATOM 98 CB CYS A 8 8.494 -4.442 -4.102 1.00 44.15 C ATOM 99 SG CYS A 8 9.009 -2.960 -3.175 1.00 74.53 S ATOM 0 H CYS A 8 7.764 -3.622 -6.307 1.00 75.14 H new ATOM 0 HA CYS A 8 10.277 -4.212 -5.280 1.00 40.42 H new ATOM 0 HB2 CYS A 8 7.442 -4.344 -4.368 1.00 44.15 H new ATOM 0 HB3 CYS A 8 8.578 -5.312 -3.451 1.00 44.15 H new ATOM 104 N ARG A 9 8.563 -6.853 -6.196 1.00 34.13 N ATOM 105 CA ARG A 9 8.651 -8.288 -6.437 1.00 71.23 C ATOM 106 C ARG A 9 9.975 -8.647 -7.105 1.00 4.40 C ATOM 107 O ARG A 9 10.555 -9.698 -6.833 1.00 14.43 O ATOM 108 CB ARG A 9 7.485 -8.753 -7.312 1.00 13.54 C ATOM 109 CG ARG A 9 6.275 -9.216 -6.517 1.00 72.51 C ATOM 110 CD ARG A 9 5.486 -10.276 -7.271 1.00 41.30 C ATOM 111 NE ARG A 9 4.771 -11.172 -6.367 1.00 31.40 N ATOM 112 CZ ARG A 9 3.640 -10.846 -5.751 1.00 23.33 C ATOM 113 NH1 ARG A 9 3.099 -9.651 -5.941 1.00 32.04 N ATOM 114 NH2 ARG A 9 3.049 -11.717 -4.943 1.00 14.12 N ATOM 0 H ARG A 9 7.713 -6.417 -6.552 1.00 34.13 H new ATOM 0 HA ARG A 9 8.599 -8.796 -5.474 1.00 71.23 H new ATOM 0 HB2 ARG A 9 7.187 -7.936 -7.969 1.00 13.54 H new ATOM 0 HB3 ARG A 9 7.824 -9.569 -7.951 1.00 13.54 H new ATOM 0 HG2 ARG A 9 6.601 -9.617 -5.557 1.00 72.51 H new ATOM 0 HG3 ARG A 9 5.630 -8.363 -6.304 1.00 72.51 H new ATOM 0 HD2 ARG A 9 4.774 -9.791 -7.939 1.00 41.30 H new ATOM 0 HD3 ARG A 9 6.164 -10.857 -7.896 1.00 41.30 H new ATOM 0 HE ARG A 9 5.161 -12.099 -6.199 1.00 31.40 H new ATOM 0 HH11 ARG A 9 3.551 -8.979 -6.561 1.00 32.04 H new ATOM 0 HH12 ARG A 9 2.231 -9.403 -5.467 1.00 32.04 H new ATOM 0 HH21 ARG A 9 3.463 -12.637 -4.795 1.00 14.12 H new ATOM 0 HH22 ARG A 9 2.181 -11.466 -4.470 1.00 14.12 H new ATOM 128 N ALA A 10 10.448 -7.766 -7.981 1.00 2.45 N ATOM 129 CA ALA A 10 11.704 -7.988 -8.686 1.00 22.22 C ATOM 130 C ALA A 10 12.848 -8.229 -7.707 1.00 4.33 C ATOM 131 O ALA A 10 13.746 -9.028 -7.970 1.00 11.21 O ATOM 132 CB ALA A 10 12.020 -6.805 -9.589 1.00 15.24 C ATOM 0 H ALA A 10 9.980 -6.892 -8.219 1.00 2.45 H new ATOM 0 HA ALA A 10 11.593 -8.881 -9.302 1.00 22.22 H new ATOM 0 HB1 ALA A 10 12.961 -6.985 -10.109 1.00 15.24 H new ATOM 0 HB2 ALA A 10 11.220 -6.681 -10.319 1.00 15.24 H new ATOM 0 HB3 ALA A 10 12.106 -5.900 -8.987 1.00 15.24 H new ATOM 138 N GLY A 11 12.810 -7.531 -6.576 1.00 1.44 N ATOM 139 CA GLY A 11 13.850 -7.682 -5.575 1.00 20.22 C ATOM 140 C GLY A 11 14.133 -6.391 -4.833 1.00 65.01 C ATOM 141 O GLY A 11 15.208 -5.809 -4.977 1.00 40.22 O ATOM 0 H GLY A 11 12.077 -6.863 -6.335 1.00 1.44 H new ATOM 0 HA2 GLY A 11 13.554 -8.450 -4.861 1.00 20.22 H new ATOM 0 HA3 GLY A 11 14.765 -8.029 -6.056 1.00 20.22 H new ATOM 145 N GLN A 12 13.167 -5.942 -4.039 1.00 32.10 N ATOM 146 CA GLN A 12 13.318 -4.710 -3.274 1.00 53.11 C ATOM 147 C GLN A 12 12.648 -4.831 -1.909 1.00 40.13 C ATOM 148 O GLN A 12 11.997 -5.833 -1.611 1.00 64.21 O ATOM 149 CB GLN A 12 12.722 -3.530 -4.045 1.00 24.32 C ATOM 150 CG GLN A 12 13.111 -3.505 -5.514 1.00 62.12 C ATOM 151 CD GLN A 12 13.064 -2.111 -6.107 1.00 12.54 C ATOM 152 OE1 GLN A 12 13.345 -1.124 -5.425 1.00 75.10 O ATOM 153 NE2 GLN A 12 12.707 -2.021 -7.383 1.00 4.14 N ATOM 0 H GLN A 12 12.272 -6.413 -3.908 1.00 32.10 H new ATOM 0 HA GLN A 12 14.383 -4.535 -3.121 1.00 53.11 H new ATOM 0 HB2 GLN A 12 11.635 -3.567 -3.966 1.00 24.32 H new ATOM 0 HB3 GLN A 12 13.045 -2.600 -3.576 1.00 24.32 H new ATOM 0 HG2 GLN A 12 14.117 -3.910 -5.626 1.00 62.12 H new ATOM 0 HG3 GLN A 12 12.441 -4.157 -6.074 1.00 62.12 H new ATOM 0 HE21 GLN A 12 12.483 -2.865 -7.911 1.00 4.14 H new ATOM 0 HE22 GLN A 12 12.657 -1.108 -7.835 1.00 4.14 H new ATOM 162 N THR A 13 12.812 -3.803 -1.082 1.00 34.10 N ATOM 163 CA THR A 13 12.225 -3.795 0.252 1.00 55.31 C ATOM 164 C THR A 13 11.186 -2.688 0.388 1.00 14.44 C ATOM 165 O THR A 13 11.458 -1.526 0.084 1.00 53.21 O ATOM 166 CB THR A 13 13.301 -3.610 1.338 1.00 12.03 C ATOM 167 OG1 THR A 13 14.247 -2.617 0.927 1.00 60.24 O ATOM 168 CG2 THR A 13 14.021 -4.921 1.615 1.00 44.14 C ATOM 0 H THR A 13 13.346 -2.965 -1.313 1.00 34.10 H new ATOM 0 HA THR A 13 11.742 -4.762 0.391 1.00 55.31 H new ATOM 0 HB THR A 13 12.809 -3.284 2.254 1.00 12.03 H new ATOM 0 HG1 THR A 13 14.927 -2.504 1.624 1.00 60.24 H new ATOM 0 HG21 THR A 13 14.776 -4.766 2.385 1.00 44.14 H new ATOM 0 HG22 THR A 13 13.302 -5.666 1.957 1.00 44.14 H new ATOM 0 HG23 THR A 13 14.501 -5.272 0.702 1.00 44.14 H new ATOM 176 N CYS A 14 9.994 -3.054 0.849 1.00 62.13 N ATOM 177 CA CYS A 14 8.913 -2.092 1.026 1.00 4.12 C ATOM 178 C CYS A 14 9.226 -1.127 2.166 1.00 1.30 C ATOM 179 O CYS A 14 9.230 -1.511 3.336 1.00 5.30 O ATOM 180 CB CYS A 14 7.596 -2.819 1.306 1.00 43.45 C ATOM 181 SG CYS A 14 6.428 -2.803 -0.092 1.00 32.31 S ATOM 0 H CYS A 14 9.753 -4.011 1.107 1.00 62.13 H new ATOM 0 HA CYS A 14 8.815 -1.519 0.104 1.00 4.12 H new ATOM 0 HB2 CYS A 14 7.814 -3.853 1.572 1.00 43.45 H new ATOM 0 HB3 CYS A 14 7.117 -2.361 2.171 1.00 43.45 H new ATOM 186 N CYS A 15 9.487 0.128 1.816 1.00 3.32 N ATOM 187 CA CYS A 15 9.801 1.150 2.808 1.00 23.40 C ATOM 188 C CYS A 15 8.910 2.375 2.628 1.00 33.12 C ATOM 189 O CYS A 15 8.109 2.441 1.695 1.00 3.32 O ATOM 190 CB CYS A 15 11.273 1.556 2.704 1.00 54.22 C ATOM 191 SG CYS A 15 11.696 2.428 1.161 1.00 73.40 S ATOM 0 H CYS A 15 9.487 0.462 0.852 1.00 3.32 H new ATOM 0 HA CYS A 15 9.616 0.730 3.797 1.00 23.40 H new ATOM 0 HB2 CYS A 15 11.523 2.195 3.551 1.00 54.22 H new ATOM 0 HB3 CYS A 15 11.892 0.663 2.785 1.00 54.22 H new ATOM 196 N ARG A 16 9.055 3.342 3.528 1.00 54.31 N ATOM 197 CA ARG A 16 8.262 4.565 3.470 1.00 63.25 C ATOM 198 C ARG A 16 8.701 5.442 2.300 1.00 21.35 C ATOM 199 O ARG A 16 9.836 5.915 2.258 1.00 61.54 O ATOM 200 CB ARG A 16 8.389 5.343 4.780 1.00 0.04 C ATOM 201 CG ARG A 16 7.348 4.959 5.820 1.00 44.23 C ATOM 202 CD ARG A 16 5.951 5.375 5.388 1.00 33.03 C ATOM 203 NE ARG A 16 5.858 6.812 5.144 1.00 30.22 N ATOM 204 CZ ARG A 16 4.719 7.440 4.875 1.00 34.51 C ATOM 205 NH1 ARG A 16 3.581 6.760 4.816 1.00 5.34 N ATOM 206 NH2 ARG A 16 4.715 8.750 4.664 1.00 22.45 N ATOM 0 H ARG A 16 9.714 3.303 4.306 1.00 54.31 H new ATOM 0 HA ARG A 16 7.219 4.286 3.321 1.00 63.25 H new ATOM 0 HB2 ARG A 16 9.383 5.179 5.195 1.00 0.04 H new ATOM 0 HB3 ARG A 16 8.304 6.409 4.569 1.00 0.04 H new ATOM 0 HG2 ARG A 16 7.374 3.881 5.982 1.00 44.23 H new ATOM 0 HG3 ARG A 16 7.592 5.431 6.772 1.00 44.23 H new ATOM 0 HD2 ARG A 16 5.676 4.835 4.482 1.00 33.03 H new ATOM 0 HD3 ARG A 16 5.234 5.091 6.158 1.00 33.03 H new ATOM 0 HE ARG A 16 6.715 7.364 5.182 1.00 30.22 H new ATOM 0 HH11 ARG A 16 3.580 5.753 4.977 1.00 5.34 H new ATOM 0 HH12 ARG A 16 2.708 7.244 4.609 1.00 5.34 H new ATOM 0 HH21 ARG A 16 5.588 9.276 4.708 1.00 22.45 H new ATOM 0 HH22 ARG A 16 3.839 9.231 4.458 1.00 22.45 H new ATOM 220 N GLY A 17 7.793 5.654 1.353 1.00 52.21 N ATOM 221 CA GLY A 17 8.105 6.473 0.196 1.00 21.11 C ATOM 222 C GLY A 17 7.976 7.956 0.483 1.00 33.33 C ATOM 223 O GLY A 17 7.674 8.354 1.609 1.00 30.43 O ATOM 0 H GLY A 17 6.847 5.273 1.366 1.00 52.21 H new ATOM 0 HA2 GLY A 17 9.121 6.257 -0.135 1.00 21.11 H new ATOM 0 HA3 GLY A 17 7.439 6.206 -0.625 1.00 21.11 H new ATOM 227 N LEU A 18 8.206 8.776 -0.536 1.00 13.23 N ATOM 228 CA LEU A 18 8.115 10.225 -0.387 1.00 71.43 C ATOM 229 C LEU A 18 6.688 10.649 -0.054 1.00 4.44 C ATOM 230 O LEU A 18 6.463 11.436 0.867 1.00 71.12 O ATOM 231 CB LEU A 18 8.579 10.918 -1.669 1.00 41.51 C ATOM 232 CG LEU A 18 9.953 10.505 -2.196 1.00 64.45 C ATOM 233 CD1 LEU A 18 10.006 10.636 -3.711 1.00 0.44 C ATOM 234 CD2 LEU A 18 11.047 11.340 -1.548 1.00 43.52 C ATOM 0 H LEU A 18 8.457 8.463 -1.474 1.00 13.23 H new ATOM 0 HA LEU A 18 8.764 10.523 0.436 1.00 71.43 H new ATOM 0 HB2 LEU A 18 7.841 10.728 -2.448 1.00 41.51 H new ATOM 0 HB3 LEU A 18 8.588 11.994 -1.494 1.00 41.51 H new ATOM 0 HG LEU A 18 10.120 9.460 -1.936 1.00 64.45 H new ATOM 0 HD11 LEU A 18 10.992 10.338 -4.068 1.00 0.44 H new ATOM 0 HD12 LEU A 18 9.248 9.993 -4.159 1.00 0.44 H new ATOM 0 HD13 LEU A 18 9.816 11.671 -3.994 1.00 0.44 H new ATOM 0 HD21 LEU A 18 12.018 11.032 -1.936 1.00 43.52 H new ATOM 0 HD22 LEU A 18 10.884 12.393 -1.775 1.00 43.52 H new ATOM 0 HD23 LEU A 18 11.025 11.194 -0.468 1.00 43.52 H new ATOM 246 N HIS A 19 5.728 10.122 -0.806 1.00 50.34 N ATOM 247 CA HIS A 19 4.322 10.445 -0.589 1.00 22.35 C ATOM 248 C HIS A 19 3.725 9.562 0.504 1.00 43.25 C ATOM 249 O HIS A 19 2.927 10.021 1.320 1.00 44.44 O ATOM 250 CB HIS A 19 3.531 10.276 -1.886 1.00 64.31 C ATOM 251 CG HIS A 19 2.152 10.856 -1.827 1.00 1.41 C ATOM 252 ND1 HIS A 19 1.038 10.116 -1.493 1.00 14.22 N ATOM 253 CD2 HIS A 19 1.710 12.114 -2.060 1.00 4.41 C ATOM 254 CE1 HIS A 19 -0.030 10.893 -1.525 1.00 11.55 C ATOM 255 NE2 HIS A 19 0.351 12.111 -1.866 1.00 0.35 N ATOM 0 H HIS A 19 5.897 9.469 -1.571 1.00 50.34 H new ATOM 0 HA HIS A 19 4.259 11.485 -0.268 1.00 22.35 H new ATOM 0 HB2 HIS A 19 4.080 10.748 -2.701 1.00 64.31 H new ATOM 0 HB3 HIS A 19 3.460 9.214 -2.123 1.00 64.31 H new ATOM 0 HD2 HIS A 19 2.314 12.962 -2.345 1.00 4.41 H new ATOM 0 HE1 HIS A 19 -1.042 10.585 -1.309 1.00 11.55 H new ATOM 0 HE2 HIS A 19 -0.264 12.918 -1.968 1.00 0.35 H new ATOM 263 N GLY A 20 4.117 8.292 0.512 1.00 64.45 N ATOM 264 CA GLY A 20 3.610 7.365 1.507 1.00 45.12 C ATOM 265 C GLY A 20 4.311 6.022 1.458 1.00 21.25 C ATOM 266 O GLY A 20 4.776 5.519 2.482 1.00 41.23 O ATOM 0 H GLY A 20 4.777 7.888 -0.153 1.00 64.45 H new ATOM 0 HA2 GLY A 20 3.732 7.799 2.499 1.00 45.12 H new ATOM 0 HA3 GLY A 20 2.541 7.219 1.352 1.00 45.12 H new ATOM 270 N TYR A 21 4.386 5.438 0.268 1.00 72.03 N ATOM 271 CA TYR A 21 5.031 4.142 0.091 1.00 40.43 C ATOM 272 C TYR A 21 6.031 4.185 -1.061 1.00 32.51 C ATOM 273 O TYR A 21 5.879 4.962 -2.002 1.00 1.53 O ATOM 274 CB TYR A 21 3.983 3.058 -0.168 1.00 43.51 C ATOM 275 CG TYR A 21 2.981 2.905 0.953 1.00 30.05 C ATOM 276 CD1 TYR A 21 1.621 3.074 0.725 1.00 61.14 C ATOM 277 CD2 TYR A 21 3.394 2.590 2.242 1.00 21.12 C ATOM 278 CE1 TYR A 21 0.702 2.935 1.747 1.00 41.44 C ATOM 279 CE2 TYR A 21 2.482 2.448 3.270 1.00 20.01 C ATOM 280 CZ TYR A 21 1.137 2.622 3.017 1.00 3.24 C ATOM 281 OH TYR A 21 0.225 2.482 4.038 1.00 71.11 O ATOM 0 H TYR A 21 4.008 5.841 -0.589 1.00 72.03 H new ATOM 0 HA TYR A 21 5.570 3.904 1.008 1.00 40.43 H new ATOM 0 HB2 TYR A 21 3.451 3.292 -1.090 1.00 43.51 H new ATOM 0 HB3 TYR A 21 4.489 2.105 -0.324 1.00 43.51 H new ATOM 0 HD1 TYR A 21 1.276 3.318 -0.269 1.00 61.14 H new ATOM 0 HD2 TYR A 21 4.446 2.454 2.444 1.00 21.12 H new ATOM 0 HE1 TYR A 21 -0.352 3.071 1.552 1.00 41.44 H new ATOM 0 HE2 TYR A 21 2.820 2.202 4.266 1.00 20.01 H new ATOM 0 HH TYR A 21 0.695 2.260 4.869 1.00 71.11 H new ATOM 291 N GLY A 22 7.054 3.340 -0.979 1.00 24.24 N ATOM 292 CA GLY A 22 8.065 3.295 -2.019 1.00 53.14 C ATOM 293 C GLY A 22 9.013 2.124 -1.857 1.00 22.12 C ATOM 294 O GLY A 22 9.339 1.730 -0.737 1.00 0.05 O ATOM 0 H GLY A 22 7.201 2.686 -0.211 1.00 24.24 H new ATOM 0 HA2 GLY A 22 7.578 3.232 -2.992 1.00 53.14 H new ATOM 0 HA3 GLY A 22 8.635 4.224 -2.007 1.00 53.14 H new ATOM 298 N CYS A 23 9.457 1.564 -2.977 1.00 72.12 N ATOM 299 CA CYS A 23 10.372 0.429 -2.955 1.00 52.12 C ATOM 300 C CYS A 23 11.808 0.892 -2.726 1.00 54.45 C ATOM 301 O CYS A 23 12.320 1.745 -3.453 1.00 30.42 O ATOM 302 CB CYS A 23 10.279 -0.353 -4.267 1.00 45.31 C ATOM 303 SG CYS A 23 8.777 -1.371 -4.422 1.00 12.13 S ATOM 0 H CYS A 23 9.198 1.878 -3.912 1.00 72.12 H new ATOM 0 HA CYS A 23 10.084 -0.223 -2.130 1.00 52.12 H new ATOM 0 HB2 CYS A 23 10.316 0.350 -5.100 1.00 45.31 H new ATOM 0 HB3 CYS A 23 11.153 -0.998 -4.355 1.00 45.31 H new ATOM 308 N CYS A 24 12.452 0.325 -1.712 1.00 50.13 N ATOM 309 CA CYS A 24 13.828 0.679 -1.386 1.00 62.43 C ATOM 310 C CYS A 24 14.808 -0.291 -2.040 1.00 44.03 C ATOM 311 O CYS A 24 14.549 -1.492 -2.119 1.00 1.11 O ATOM 312 CB CYS A 24 14.031 0.680 0.130 1.00 11.52 C ATOM 313 SG CYS A 24 13.702 2.288 0.922 1.00 21.33 S ATOM 0 H CYS A 24 12.043 -0.382 -1.101 1.00 50.13 H new ATOM 0 HA CYS A 24 14.021 1.680 -1.772 1.00 62.43 H new ATOM 0 HB2 CYS A 24 13.379 -0.072 0.574 1.00 11.52 H new ATOM 0 HB3 CYS A 24 15.056 0.382 0.349 1.00 11.52 H new TER 318 CYS A 24