USER MOD reduce.3.24.130724 H: found=0, std=0, add=148, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 146 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 GLY N :NH3+ -120:sc= 0.103 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 THR OG1 : rot -44:sc= 0.117 USER MOD Single : A 24 SER OG : rot -1:sc= 1.02 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.878 0.324 -9.241 1.00 11.32 N ATOM 2 CA GLY A 1 -1.823 0.945 -10.180 1.00 32.15 C ATOM 3 C GLY A 1 -2.983 1.602 -9.450 1.00 34.40 C ATOM 4 O GLY A 1 -3.131 1.398 -8.247 1.00 2.41 O ATOM 0 H1 GLY A 1 0.060 0.758 -9.355 1.00 11.32 H new ATOM 0 H2 GLY A 1 -1.211 0.470 -8.266 1.00 11.32 H new ATOM 0 H3 GLY A 1 -0.814 -0.695 -9.436 1.00 11.32 H new ATOM 0 HA2 GLY A 1 -1.303 1.689 -10.783 1.00 32.15 H new ATOM 0 HA3 GLY A 1 -2.205 0.189 -10.867 1.00 32.15 H new ATOM 8 N SER A 2 -3.760 2.428 -10.162 1.00 13.51 N ATOM 9 CA SER A 2 -4.924 3.194 -9.705 1.00 61.33 C ATOM 10 C SER A 2 -4.902 3.505 -8.203 1.00 24.24 C ATOM 11 O SER A 2 -5.656 2.923 -7.420 1.00 71.14 O ATOM 12 CB SER A 2 -6.228 2.512 -10.147 1.00 3.51 C ATOM 13 OG SER A 2 -7.290 3.444 -10.023 1.00 73.34 O ATOM 0 H SER A 2 -3.575 2.590 -11.152 1.00 13.51 H new ATOM 0 HA SER A 2 -4.872 4.169 -10.190 1.00 61.33 H new ATOM 0 HB2 SER A 2 -6.145 2.168 -11.178 1.00 3.51 H new ATOM 0 HB3 SER A 2 -6.422 1.633 -9.533 1.00 3.51 H new ATOM 0 HG SER A 2 -8.129 3.023 -10.303 1.00 73.34 H new ATOM 19 N GLY A 3 -4.019 4.424 -7.802 1.00 33.42 N ATOM 20 CA GLY A 3 -3.866 4.844 -6.419 1.00 4.15 C ATOM 21 C GLY A 3 -3.728 3.651 -5.487 1.00 31.34 C ATOM 22 O GLY A 3 -2.775 2.879 -5.623 1.00 72.34 O ATOM 0 H GLY A 3 -3.384 4.900 -8.443 1.00 33.42 H new ATOM 0 HA2 GLY A 3 -2.988 5.483 -6.327 1.00 4.15 H new ATOM 0 HA3 GLY A 3 -4.728 5.442 -6.122 1.00 4.15 H new ATOM 26 N CYS A 4 -4.635 3.509 -4.521 1.00 43.14 N ATOM 27 CA CYS A 4 -4.658 2.439 -3.552 1.00 21.13 C ATOM 28 C CYS A 4 -5.930 2.486 -2.736 1.00 5.12 C ATOM 29 O CYS A 4 -6.437 3.553 -2.421 1.00 3.34 O ATOM 30 CB CYS A 4 -3.594 2.705 -2.495 1.00 22.01 C ATOM 31 SG CYS A 4 -1.980 1.974 -2.748 1.00 41.25 S ATOM 0 H CYS A 4 -5.402 4.170 -4.396 1.00 43.14 H new ATOM 0 HA CYS A 4 -4.533 1.508 -4.105 1.00 21.13 H new ATOM 0 HB2 CYS A 4 -3.465 3.784 -2.411 1.00 22.01 H new ATOM 0 HB3 CYS A 4 -3.976 2.354 -1.537 1.00 22.01 H new ATOM 36 N ASP A 5 -6.275 1.321 -2.218 1.00 62.25 N ATOM 37 CA ASP A 5 -7.410 1.067 -1.366 1.00 2.05 C ATOM 38 C ASP A 5 -6.998 -0.136 -0.522 1.00 71.43 C ATOM 39 O ASP A 5 -5.900 -0.700 -0.656 1.00 41.13 O ATOM 40 CB ASP A 5 -8.679 0.692 -2.159 1.00 43.45 C ATOM 41 CG ASP A 5 -8.896 1.504 -3.425 1.00 12.55 C ATOM 42 OD1 ASP A 5 -9.275 2.690 -3.332 1.00 55.43 O ATOM 43 OD2 ASP A 5 -8.624 0.968 -4.522 1.00 42.01 O ATOM 0 H ASP A 5 -5.731 0.477 -2.396 1.00 62.25 H new ATOM 0 HA ASP A 5 -7.655 1.959 -0.790 1.00 2.05 H new ATOM 0 HB2 ASP A 5 -8.627 -0.364 -2.425 1.00 43.45 H new ATOM 0 HB3 ASP A 5 -9.547 0.815 -1.511 1.00 43.45 H new ATOM 48 N ASP A 6 -7.925 -0.543 0.321 1.00 33.52 N ATOM 49 CA ASP A 6 -7.898 -1.672 1.239 1.00 50.55 C ATOM 50 C ASP A 6 -8.008 -2.995 0.472 1.00 13.34 C ATOM 51 O ASP A 6 -7.898 -4.061 1.069 1.00 3.00 O ATOM 52 CB ASP A 6 -9.123 -1.556 2.155 1.00 2.43 C ATOM 53 CG ASP A 6 -10.403 -1.500 1.326 1.00 75.50 C ATOM 54 OD1 ASP A 6 -10.698 -0.408 0.786 1.00 25.44 O ATOM 55 OD2 ASP A 6 -11.025 -2.557 1.088 1.00 2.12 O ATOM 0 H ASP A 6 -8.810 -0.040 0.390 1.00 33.52 H new ATOM 0 HA ASP A 6 -6.964 -1.660 1.800 1.00 50.55 H new ATOM 0 HB2 ASP A 6 -9.159 -2.408 2.834 1.00 2.43 H new ATOM 0 HB3 ASP A 6 -9.041 -0.660 2.771 1.00 2.43 H new ATOM 60 N LYS A 7 -8.238 -2.950 -0.842 1.00 52.31 N ATOM 61 CA LYS A 7 -8.400 -4.115 -1.709 1.00 72.40 C ATOM 62 C LYS A 7 -7.091 -4.542 -2.332 1.00 61.22 C ATOM 63 O LYS A 7 -6.937 -5.705 -2.680 1.00 34.20 O ATOM 64 CB LYS A 7 -9.467 -3.845 -2.794 1.00 45.23 C ATOM 65 CG LYS A 7 -9.000 -3.009 -4.005 1.00 63.12 C ATOM 66 CD LYS A 7 -10.166 -2.517 -4.879 1.00 52.43 C ATOM 67 CE LYS A 7 -10.884 -3.642 -5.640 1.00 42.00 C ATOM 68 NZ LYS A 7 -10.322 -3.904 -6.980 1.00 73.40 N ATOM 0 H LYS A 7 -8.319 -2.068 -1.348 1.00 52.31 H new ATOM 0 HA LYS A 7 -8.743 -4.940 -1.085 1.00 72.40 H new ATOM 0 HB2 LYS A 7 -9.837 -4.803 -3.159 1.00 45.23 H new ATOM 0 HB3 LYS A 7 -10.310 -3.335 -2.328 1.00 45.23 H new ATOM 0 HG2 LYS A 7 -8.432 -2.150 -3.649 1.00 63.12 H new ATOM 0 HG3 LYS A 7 -8.324 -3.608 -4.614 1.00 63.12 H new ATOM 0 HD2 LYS A 7 -10.888 -1.999 -4.248 1.00 52.43 H new ATOM 0 HD3 LYS A 7 -9.789 -1.788 -5.596 1.00 52.43 H new ATOM 0 HE2 LYS A 7 -10.835 -4.557 -5.050 1.00 42.00 H new ATOM 0 HE3 LYS A 7 -11.938 -3.385 -5.742 1.00 42.00 H new ATOM 0 HZ1 LYS A 7 -10.854 -4.673 -7.435 1.00 73.40 H new ATOM 0 HZ2 LYS A 7 -10.392 -3.044 -7.560 1.00 73.40 H new ATOM 0 HZ3 LYS A 7 -9.323 -4.180 -6.890 1.00 73.40 H new ATOM 82 N CYS A 8 -6.143 -3.617 -2.488 1.00 21.41 N ATOM 83 CA CYS A 8 -4.866 -3.947 -3.093 1.00 61.05 C ATOM 84 C CYS A 8 -3.875 -4.540 -2.097 1.00 11.54 C ATOM 85 O CYS A 8 -2.717 -4.741 -2.460 1.00 11.41 O ATOM 86 CB CYS A 8 -4.283 -2.707 -3.768 1.00 12.35 C ATOM 87 SG CYS A 8 -3.559 -1.434 -2.683 1.00 1.33 S ATOM 0 H CYS A 8 -6.240 -2.642 -2.204 1.00 21.41 H new ATOM 0 HA CYS A 8 -5.046 -4.720 -3.840 1.00 61.05 H new ATOM 0 HB2 CYS A 8 -3.513 -3.033 -4.467 1.00 12.35 H new ATOM 0 HB3 CYS A 8 -5.072 -2.240 -4.357 1.00 12.35 H new ATOM 92 N GLY A 9 -4.254 -4.723 -0.831 1.00 42.34 N ATOM 93 CA GLY A 9 -3.361 -5.265 0.182 1.00 70.31 C ATOM 94 C GLY A 9 -2.633 -4.154 0.926 1.00 32.23 C ATOM 95 O GLY A 9 -1.443 -4.285 1.211 1.00 23.52 O ATOM 0 H GLY A 9 -5.187 -4.499 -0.485 1.00 42.34 H new ATOM 0 HA2 GLY A 9 -3.932 -5.867 0.889 1.00 70.31 H new ATOM 0 HA3 GLY A 9 -2.635 -5.929 -0.287 1.00 70.31 H new ATOM 99 N CYS A 10 -3.263 -2.985 1.095 1.00 43.41 N ATOM 100 CA CYS A 10 -2.661 -1.894 1.833 1.00 54.35 C ATOM 101 C CYS A 10 -3.652 -1.518 2.906 1.00 2.24 C ATOM 102 O CYS A 10 -4.819 -1.327 2.575 1.00 54.13 O ATOM 103 CB CYS A 10 -2.495 -0.615 1.013 1.00 62.22 C ATOM 104 SG CYS A 10 -1.052 -0.418 -0.058 1.00 3.42 S ATOM 0 H CYS A 10 -4.191 -2.781 0.725 1.00 43.41 H new ATOM 0 HA CYS A 10 -1.682 -2.232 2.173 1.00 54.35 H new ATOM 0 HB2 CYS A 10 -3.381 -0.512 0.387 1.00 62.22 H new ATOM 0 HB3 CYS A 10 -2.499 0.222 1.711 1.00 62.22 H new ATOM 109 N ALA A 11 -3.190 -1.401 4.146 1.00 62.41 N ATOM 110 CA ALA A 11 -4.069 -0.976 5.202 1.00 24.13 C ATOM 111 C ALA A 11 -4.349 0.495 4.874 1.00 20.05 C ATOM 112 O ALA A 11 -3.563 1.168 4.183 1.00 44.35 O ATOM 113 CB ALA A 11 -3.406 -1.162 6.568 1.00 33.53 C ATOM 0 H ALA A 11 -2.229 -1.593 4.430 1.00 62.41 H new ATOM 0 HA ALA A 11 -4.990 -1.556 5.261 1.00 24.13 H new ATOM 0 HB1 ALA A 11 -4.089 -0.834 7.352 1.00 33.53 H new ATOM 0 HB2 ALA A 11 -3.164 -2.215 6.715 1.00 33.53 H new ATOM 0 HB3 ALA A 11 -2.492 -0.570 6.612 1.00 33.53 H new ATOM 119 N VAL A 12 -5.475 0.979 5.361 1.00 70.21 N ATOM 120 CA VAL A 12 -5.927 2.345 5.152 1.00 32.14 C ATOM 121 C VAL A 12 -6.198 3.001 6.516 1.00 22.44 C ATOM 122 O VAL A 12 -6.501 2.266 7.457 1.00 70.10 O ATOM 123 CB VAL A 12 -7.127 2.377 4.179 1.00 25.54 C ATOM 124 CG1 VAL A 12 -6.701 1.941 2.763 1.00 12.30 C ATOM 125 CG2 VAL A 12 -8.292 1.492 4.630 1.00 62.10 C ATOM 0 H VAL A 12 -6.117 0.423 5.926 1.00 70.21 H new ATOM 0 HA VAL A 12 -5.152 2.939 4.668 1.00 32.14 H new ATOM 0 HB VAL A 12 -7.470 3.412 4.172 1.00 25.54 H new ATOM 0 HG11 VAL A 12 -7.564 1.972 2.098 1.00 12.30 H new ATOM 0 HG12 VAL A 12 -5.931 2.617 2.391 1.00 12.30 H new ATOM 0 HG13 VAL A 12 -6.307 0.925 2.798 1.00 12.30 H new ATOM 0 HG21 VAL A 12 -9.102 1.559 3.904 1.00 62.10 H new ATOM 0 HG22 VAL A 12 -7.956 0.458 4.704 1.00 62.10 H new ATOM 0 HG23 VAL A 12 -8.649 1.828 5.604 1.00 62.10 H new ATOM 135 N PRO A 13 -6.046 4.331 6.666 1.00 31.54 N ATOM 136 CA PRO A 13 -5.615 5.281 5.643 1.00 50.41 C ATOM 137 C PRO A 13 -4.158 4.982 5.270 1.00 73.30 C ATOM 138 O PRO A 13 -3.325 4.736 6.147 1.00 44.55 O ATOM 139 CB PRO A 13 -5.800 6.663 6.266 1.00 3.31 C ATOM 140 CG PRO A 13 -5.706 6.418 7.769 1.00 22.00 C ATOM 141 CD PRO A 13 -6.242 5.001 7.942 1.00 63.22 C ATOM 0 HA PRO A 13 -6.187 5.217 4.717 1.00 50.41 H new ATOM 0 HB2 PRO A 13 -5.031 7.357 5.928 1.00 3.31 H new ATOM 0 HB3 PRO A 13 -6.762 7.096 5.993 1.00 3.31 H new ATOM 0 HG2 PRO A 13 -4.679 6.503 8.125 1.00 22.00 H new ATOM 0 HG3 PRO A 13 -6.299 7.141 8.330 1.00 22.00 H new ATOM 0 HD2 PRO A 13 -5.713 4.480 8.740 1.00 63.22 H new ATOM 0 HD3 PRO A 13 -7.297 5.015 8.216 1.00 63.22 H new ATOM 149 N CYS A 14 -3.838 4.913 3.970 1.00 11.22 N ATOM 150 CA CYS A 14 -2.473 4.593 3.565 1.00 23.30 C ATOM 151 C CYS A 14 -1.509 5.695 4.026 1.00 55.20 C ATOM 152 O CYS A 14 -1.810 6.868 3.809 1.00 33.21 O ATOM 153 CB CYS A 14 -2.376 4.371 2.051 1.00 11.02 C ATOM 154 SG CYS A 14 -1.391 2.911 1.583 1.00 24.03 S ATOM 0 H CYS A 14 -4.491 5.071 3.202 1.00 11.22 H new ATOM 0 HA CYS A 14 -2.185 3.659 4.048 1.00 23.30 H new ATOM 0 HB2 CYS A 14 -3.381 4.265 1.644 1.00 11.02 H new ATOM 0 HB3 CYS A 14 -1.937 5.256 1.591 1.00 11.02 H new ATOM 159 N PRO A 15 -0.326 5.363 4.575 1.00 54.44 N ATOM 160 CA PRO A 15 0.623 6.367 5.043 1.00 64.54 C ATOM 161 C PRO A 15 1.238 7.165 3.891 1.00 53.04 C ATOM 162 O PRO A 15 1.583 8.331 4.082 1.00 53.21 O ATOM 163 CB PRO A 15 1.680 5.594 5.844 1.00 51.30 C ATOM 164 CG PRO A 15 1.624 4.182 5.266 1.00 1.02 C ATOM 165 CD PRO A 15 0.155 4.027 4.875 1.00 32.34 C ATOM 0 HA PRO A 15 0.130 7.118 5.661 1.00 64.54 H new ATOM 0 HB2 PRO A 15 2.670 6.034 5.726 1.00 51.30 H new ATOM 0 HB3 PRO A 15 1.454 5.598 6.910 1.00 51.30 H new ATOM 0 HG2 PRO A 15 2.284 4.072 4.406 1.00 1.02 H new ATOM 0 HG3 PRO A 15 1.928 3.434 5.998 1.00 1.02 H new ATOM 0 HD2 PRO A 15 0.049 3.372 4.010 1.00 32.34 H new ATOM 0 HD3 PRO A 15 -0.419 3.579 5.686 1.00 32.34 H new ATOM 173 N GLY A 16 1.352 6.567 2.698 1.00 25.41 N ATOM 174 CA GLY A 16 1.927 7.231 1.540 1.00 54.05 C ATOM 175 C GLY A 16 3.447 7.287 1.635 1.00 72.14 C ATOM 176 O GLY A 16 3.994 8.056 2.425 1.00 4.14 O ATOM 0 H GLY A 16 1.046 5.611 2.517 1.00 25.41 H new ATOM 0 HA2 GLY A 16 1.636 6.702 0.632 1.00 54.05 H new ATOM 0 HA3 GLY A 16 1.527 8.242 1.462 1.00 54.05 H new ATOM 180 N GLY A 17 4.136 6.441 0.868 1.00 72.23 N ATOM 181 CA GLY A 17 5.590 6.395 0.832 1.00 54.00 C ATOM 182 C GLY A 17 6.163 5.003 0.952 1.00 4.00 C ATOM 183 O GLY A 17 5.450 4.030 0.736 1.00 12.12 O ATOM 0 H GLY A 17 3.691 5.763 0.249 1.00 72.23 H new ATOM 0 HA2 GLY A 17 5.934 6.839 -0.102 1.00 54.00 H new ATOM 0 HA3 GLY A 17 5.983 7.010 1.642 1.00 54.00 H new ATOM 187 N THR A 18 7.445 4.894 1.284 1.00 1.31 N ATOM 188 CA THR A 18 8.167 3.631 1.416 1.00 32.20 C ATOM 189 C THR A 18 7.541 2.704 2.479 1.00 63.40 C ATOM 190 O THR A 18 7.719 1.485 2.409 1.00 40.23 O ATOM 191 CB THR A 18 9.668 3.957 1.546 1.00 10.51 C ATOM 192 OG1 THR A 18 9.970 4.905 0.528 1.00 34.30 O ATOM 193 CG2 THR A 18 10.561 2.742 1.314 1.00 52.45 C ATOM 0 H THR A 18 8.030 5.708 1.475 1.00 1.31 H new ATOM 0 HA THR A 18 8.071 3.011 0.525 1.00 32.20 H new ATOM 0 HB THR A 18 9.855 4.320 2.557 1.00 10.51 H new ATOM 0 HG1 THR A 18 10.919 5.144 0.575 1.00 34.30 H new ATOM 0 HG21 THR A 18 11.606 3.033 1.419 1.00 52.45 H new ATOM 0 HG22 THR A 18 10.324 1.971 2.047 1.00 52.45 H new ATOM 0 HG23 THR A 18 10.392 2.352 0.310 1.00 52.45 H new ATOM 201 N GLY A 19 6.729 3.242 3.404 1.00 64.41 N ATOM 202 CA GLY A 19 6.033 2.451 4.421 1.00 52.13 C ATOM 203 C GLY A 19 4.820 1.739 3.785 1.00 44.34 C ATOM 204 O GLY A 19 4.084 0.983 4.423 1.00 40.10 O ATOM 0 H GLY A 19 6.539 4.242 3.464 1.00 64.41 H new ATOM 0 HA2 GLY A 19 6.713 1.717 4.853 1.00 52.13 H new ATOM 0 HA3 GLY A 19 5.703 3.097 5.235 1.00 52.13 H new ATOM 208 N CYS A 20 4.522 2.033 2.514 1.00 62.50 N ATOM 209 CA CYS A 20 3.443 1.433 1.759 1.00 41.11 C ATOM 210 C CYS A 20 3.860 -0.013 1.472 1.00 73.03 C ATOM 211 O CYS A 20 5.000 -0.234 1.069 1.00 33.21 O ATOM 212 CB CYS A 20 3.284 2.198 0.447 1.00 1.22 C ATOM 213 SG CYS A 20 1.990 1.619 -0.674 1.00 31.21 S ATOM 0 H CYS A 20 5.050 2.720 1.975 1.00 62.50 H new ATOM 0 HA CYS A 20 2.498 1.462 2.302 1.00 41.11 H new ATOM 0 HB2 CYS A 20 3.087 3.244 0.684 1.00 1.22 H new ATOM 0 HB3 CYS A 20 4.235 2.165 -0.084 1.00 1.22 H new ATOM 218 N ARG A 21 2.933 -0.983 1.519 1.00 52.21 N ATOM 219 CA ARG A 21 3.274 -2.396 1.283 1.00 33.22 C ATOM 220 C ARG A 21 3.658 -2.712 -0.167 1.00 10.52 C ATOM 221 O ARG A 21 4.125 -3.811 -0.465 1.00 30.31 O ATOM 222 CB ARG A 21 2.116 -3.316 1.731 1.00 14.54 C ATOM 223 CG ARG A 21 1.429 -2.887 3.047 1.00 24.02 C ATOM 224 CD ARG A 21 0.853 -4.062 3.839 1.00 54.20 C ATOM 225 NE ARG A 21 1.923 -4.894 4.405 1.00 64.22 N ATOM 226 CZ ARG A 21 1.828 -6.188 4.724 1.00 42.12 C ATOM 227 NH1 ARG A 21 0.658 -6.810 4.685 1.00 1.31 N ATOM 228 NH2 ARG A 21 2.910 -6.865 5.070 1.00 65.13 N ATOM 0 H ARG A 21 1.946 -0.817 1.717 1.00 52.21 H new ATOM 0 HA ARG A 21 4.162 -2.588 1.886 1.00 33.22 H new ATOM 0 HB2 ARG A 21 1.368 -3.349 0.939 1.00 14.54 H new ATOM 0 HB3 ARG A 21 2.499 -4.330 1.850 1.00 14.54 H new ATOM 0 HG2 ARG A 21 2.150 -2.357 3.669 1.00 24.02 H new ATOM 0 HG3 ARG A 21 0.628 -2.184 2.818 1.00 24.02 H new ATOM 0 HD2 ARG A 21 0.217 -3.687 4.641 1.00 54.20 H new ATOM 0 HD3 ARG A 21 0.222 -4.668 3.189 1.00 54.20 H new ATOM 0 HE ARG A 21 2.822 -4.442 4.570 1.00 64.22 H new ATOM 0 HH11 ARG A 21 -0.182 -6.300 4.409 1.00 1.31 H new ATOM 0 HH12 ARG A 21 0.597 -7.798 4.931 1.00 1.31 H new ATOM 0 HH21 ARG A 21 3.817 -6.399 5.093 1.00 65.13 H new ATOM 0 HH22 ARG A 21 2.837 -7.853 5.314 1.00 65.13 H new ATOM 242 N CYS A 22 3.388 -1.758 -1.062 1.00 63.03 N ATOM 243 CA CYS A 22 3.647 -1.852 -2.483 1.00 70.04 C ATOM 244 C CYS A 22 5.082 -1.441 -2.815 1.00 32.23 C ATOM 245 O CYS A 22 5.958 -2.277 -2.996 1.00 42.12 O ATOM 246 CB CYS A 22 2.651 -0.958 -3.237 1.00 33.31 C ATOM 247 SG CYS A 22 0.921 -1.437 -3.048 1.00 52.12 S ATOM 0 H CYS A 22 2.967 -0.868 -0.796 1.00 63.03 H new ATOM 0 HA CYS A 22 3.521 -2.889 -2.793 1.00 70.04 H new ATOM 0 HB2 CYS A 22 2.770 0.069 -2.891 1.00 33.31 H new ATOM 0 HB3 CYS A 22 2.904 -0.968 -4.297 1.00 33.31 H new ATOM 252 N THR A 23 5.311 -0.128 -2.861 1.00 14.33 N ATOM 253 CA THR A 23 6.550 0.566 -3.172 1.00 54.30 C ATOM 254 C THR A 23 7.605 0.441 -2.067 1.00 5.32 C ATOM 255 O THR A 23 8.369 1.377 -1.831 1.00 23.12 O ATOM 256 CB THR A 23 6.168 2.005 -3.578 1.00 44.05 C ATOM 257 OG1 THR A 23 7.222 2.726 -4.171 1.00 74.01 O ATOM 258 CG2 THR A 23 5.551 2.859 -2.470 1.00 31.12 C ATOM 0 H THR A 23 4.560 0.533 -2.662 1.00 14.33 H new ATOM 0 HA THR A 23 7.065 0.099 -4.012 1.00 54.30 H new ATOM 0 HB THR A 23 5.391 1.824 -4.321 1.00 44.05 H new ATOM 0 HG1 THR A 23 8.047 2.577 -3.663 1.00 74.01 H new ATOM 0 HG21 THR A 23 5.320 3.850 -2.860 1.00 31.12 H new ATOM 0 HG22 THR A 23 4.635 2.387 -2.114 1.00 31.12 H new ATOM 0 HG23 THR A 23 6.257 2.950 -1.645 1.00 31.12 H new ATOM 266 N SER A 24 7.581 -0.650 -1.309 1.00 1.20 N ATOM 267 CA SER A 24 8.546 -0.904 -0.266 1.00 1.43 C ATOM 268 C SER A 24 9.902 -1.011 -0.967 1.00 72.33 C ATOM 269 O SER A 24 9.976 -1.672 -2.007 1.00 13.03 O ATOM 270 CB SER A 24 8.175 -2.227 0.396 1.00 65.05 C ATOM 271 OG SER A 24 6.873 -2.196 0.959 1.00 21.03 O ATOM 0 H SER A 24 6.881 -1.385 -1.409 1.00 1.20 H new ATOM 0 HA SER A 24 8.572 -0.126 0.497 1.00 1.43 H new ATOM 0 HB2 SER A 24 8.232 -3.029 -0.340 1.00 65.05 H new ATOM 0 HB3 SER A 24 8.901 -2.458 1.176 1.00 65.05 H new ATOM 0 HG SER A 24 6.475 -1.312 0.814 1.00 21.03 H new ATOM 277 N ALA A 25 10.929 -0.319 -0.480 1.00 43.22 N ATOM 278 CA ALA A 25 12.256 -0.356 -1.079 1.00 34.12 C ATOM 279 C ALA A 25 12.916 -1.667 -0.657 1.00 51.22 C ATOM 280 O ALA A 25 13.710 -1.693 0.285 1.00 33.12 O ATOM 281 CB ALA A 25 13.051 0.879 -0.648 1.00 51.34 C ATOM 0 H ALA A 25 10.862 0.283 0.341 1.00 43.22 H new ATOM 0 HA ALA A 25 12.211 -0.327 -2.168 1.00 34.12 H new ATOM 0 HB1 ALA A 25 14.043 0.848 -1.098 1.00 51.34 H new ATOM 0 HB2 ALA A 25 12.531 1.779 -0.977 1.00 51.34 H new ATOM 0 HB3 ALA A 25 13.145 0.890 0.438 1.00 51.34 H new ATOM 287 N ARG A 26 12.553 -2.764 -1.316 1.00 42.50 N ATOM 288 CA ARG A 26 13.051 -4.104 -1.062 1.00 12.23 C ATOM 289 C ARG A 26 13.310 -4.758 -2.396 1.00 54.14 C ATOM 290 O ARG A 26 12.476 -4.588 -3.316 1.00 71.11 O ATOM 291 CB ARG A 26 12.065 -4.886 -0.176 1.00 33.23 C ATOM 292 CG ARG A 26 10.690 -5.136 -0.813 1.00 54.31 C ATOM 293 CD ARG A 26 9.735 -5.779 0.190 1.00 72.04 C ATOM 294 NE ARG A 26 8.487 -6.206 -0.466 1.00 61.43 N ATOM 295 CZ ARG A 26 7.945 -7.430 -0.427 1.00 42.32 C ATOM 296 NH1 ARG A 26 8.424 -8.369 0.387 1.00 63.12 N ATOM 297 NH2 ARG A 26 6.914 -7.710 -1.216 1.00 0.30 N ATOM 0 H ARG A 26 11.872 -2.737 -2.075 1.00 42.50 H new ATOM 0 HA ARG A 26 13.987 -4.082 -0.504 1.00 12.23 H new ATOM 0 HB2 ARG A 26 12.511 -5.847 0.081 1.00 33.23 H new ATOM 0 HB3 ARG A 26 11.924 -4.340 0.757 1.00 33.23 H new ATOM 0 HG2 ARG A 26 10.272 -4.194 -1.167 1.00 54.31 H new ATOM 0 HG3 ARG A 26 10.800 -5.783 -1.683 1.00 54.31 H new ATOM 0 HD2 ARG A 26 10.217 -6.638 0.657 1.00 72.04 H new ATOM 0 HD3 ARG A 26 9.507 -5.070 0.986 1.00 72.04 H new ATOM 0 HE ARG A 26 7.986 -5.499 -1.004 1.00 61.43 H new ATOM 0 HH11 ARG A 26 9.217 -8.161 0.994 1.00 63.12 H new ATOM 0 HH12 ARG A 26 7.998 -9.296 0.403 1.00 63.12 H new ATOM 0 HH21 ARG A 26 6.543 -6.996 -1.843 1.00 0.30 H new ATOM 0 HH22 ARG A 26 6.493 -8.639 -1.195 1.00 0.30 H new TER 311 ARG A 26 HETATM 312 CD CD A 100 -0.551 2.028 -0.758 1.00 73.24 CD HETATM 313 CD CD A 120 -1.296 -0.351 -2.655 1.00 52.44 CD