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+ 140:sc= 0.045 (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= 0.00859 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot -59:sc=-0.00343 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -9.201 2.933 -11.962 1.00 74.53 N ATOM 2 CA GLY A 1 -8.387 3.111 -10.760 1.00 3.01 C ATOM 3 C GLY A 1 -7.864 4.526 -10.728 1.00 75.41 C ATOM 4 O GLY A 1 -7.448 5.060 -11.759 1.00 72.03 O ATOM 0 H1 GLY A 1 -9.014 1.996 -12.372 1.00 74.53 H new ATOM 0 H2 GLY A 1 -10.208 3.008 -11.713 1.00 74.53 H new ATOM 0 H3 GLY A 1 -8.960 3.669 -12.656 1.00 74.53 H new ATOM 0 HA2 GLY A 1 -8.981 2.909 -9.869 1.00 3.01 H new ATOM 0 HA3 GLY A 1 -7.558 2.403 -10.758 1.00 3.01 H new ATOM 8 N SER A 2 -7.895 5.133 -9.547 1.00 31.31 N ATOM 9 CA SER A 2 -7.450 6.498 -9.323 1.00 21.01 C ATOM 10 C SER A 2 -6.323 6.584 -8.293 1.00 12.24 C ATOM 11 O SER A 2 -5.753 7.661 -8.104 1.00 62.51 O ATOM 12 CB SER A 2 -8.651 7.313 -8.851 1.00 63.25 C ATOM 13 OG SER A 2 -9.628 7.463 -9.868 1.00 55.12 O ATOM 0 H SER A 2 -8.238 4.677 -8.702 1.00 31.31 H new ATOM 0 HA SER A 2 -7.049 6.891 -10.257 1.00 21.01 H new ATOM 0 HB2 SER A 2 -9.101 6.826 -7.986 1.00 63.25 H new ATOM 0 HB3 SER A 2 -8.315 8.297 -8.524 1.00 63.25 H new ATOM 0 HG SER A 2 -10.380 7.989 -9.524 1.00 55.12 H new ATOM 19 N GLY A 3 -5.974 5.488 -7.626 1.00 72.52 N ATOM 20 CA GLY A 3 -4.927 5.479 -6.628 1.00 52.43 C ATOM 21 C GLY A 3 -4.976 4.187 -5.840 1.00 12.23 C ATOM 22 O GLY A 3 -5.307 3.125 -6.374 1.00 3.33 O ATOM 0 H GLY A 3 -6.416 4.580 -7.769 1.00 72.52 H new ATOM 0 HA2 GLY A 3 -3.954 5.585 -7.108 1.00 52.43 H new ATOM 0 HA3 GLY A 3 -5.046 6.329 -5.956 1.00 52.43 H new ATOM 26 N CYS A 4 -4.603 4.277 -4.572 1.00 13.24 N ATOM 27 CA CYS A 4 -4.567 3.172 -3.643 1.00 40.33 C ATOM 28 C CYS A 4 -5.915 3.009 -2.945 1.00 55.03 C ATOM 29 O CYS A 4 -6.518 3.995 -2.540 1.00 14.54 O ATOM 30 CB CYS A 4 -3.394 3.425 -2.688 1.00 70.01 C ATOM 31 SG CYS A 4 -2.005 2.277 -2.841 1.00 13.34 S ATOM 0 H CYS A 4 -4.307 5.158 -4.152 1.00 13.24 H new ATOM 0 HA CYS A 4 -4.402 2.220 -4.148 1.00 40.33 H new ATOM 0 HB2 CYS A 4 -3.026 4.438 -2.853 1.00 70.01 H new ATOM 0 HB3 CYS A 4 -3.766 3.384 -1.664 1.00 70.01 H new ATOM 36 N ASP A 5 -6.301 1.752 -2.692 1.00 65.42 N ATOM 37 CA ASP A 5 -7.567 1.368 -2.064 1.00 23.15 C ATOM 38 C ASP A 5 -7.350 0.185 -1.107 1.00 12.24 C ATOM 39 O ASP A 5 -6.223 -0.305 -0.959 1.00 51.31 O ATOM 40 CB ASP A 5 -8.613 0.983 -3.140 1.00 23.54 C ATOM 41 CG ASP A 5 -8.294 1.476 -4.551 1.00 63.34 C ATOM 42 OD1 ASP A 5 -7.405 0.861 -5.192 1.00 63.41 O ATOM 43 OD2 ASP A 5 -8.900 2.460 -5.027 1.00 33.40 O ATOM 0 H ASP A 5 -5.719 0.948 -2.928 1.00 65.42 H new ATOM 0 HA ASP A 5 -7.940 2.222 -1.498 1.00 23.15 H new ATOM 0 HB2 ASP A 5 -8.707 -0.103 -3.163 1.00 23.54 H new ATOM 0 HB3 ASP A 5 -9.583 1.381 -2.842 1.00 23.54 H new ATOM 48 N ASP A 6 -8.436 -0.305 -0.509 1.00 52.34 N ATOM 49 CA ASP A 6 -8.558 -1.412 0.452 1.00 50.14 C ATOM 50 C ASP A 6 -8.793 -2.753 -0.247 1.00 32.44 C ATOM 51 O ASP A 6 -9.013 -3.768 0.411 1.00 4.42 O ATOM 52 CB ASP A 6 -9.749 -1.182 1.400 1.00 73.34 C ATOM 53 CG ASP A 6 -9.527 -0.044 2.376 1.00 64.34 C ATOM 54 OD1 ASP A 6 -9.463 1.106 1.892 1.00 2.31 O ATOM 55 OD2 ASP A 6 -9.453 -0.316 3.595 1.00 11.54 O ATOM 0 H ASP A 6 -9.350 0.104 -0.703 1.00 52.34 H new ATOM 0 HA ASP A 6 -7.618 -1.441 1.003 1.00 50.14 H new ATOM 0 HB2 ASP A 6 -10.641 -0.975 0.808 1.00 73.34 H new ATOM 0 HB3 ASP A 6 -9.942 -2.098 1.958 1.00 73.34 H new ATOM 60 N LYS A 7 -8.780 -2.780 -1.575 1.00 64.35 N ATOM 61 CA LYS A 7 -8.980 -3.991 -2.381 1.00 21.45 C ATOM 62 C LYS A 7 -7.670 -4.409 -3.013 1.00 31.12 C ATOM 63 O LYS A 7 -7.488 -5.570 -3.364 1.00 43.21 O ATOM 64 CB LYS A 7 -10.107 -3.846 -3.420 1.00 62.50 C ATOM 65 CG LYS A 7 -9.855 -2.845 -4.556 1.00 22.14 C ATOM 66 CD LYS A 7 -10.915 -2.945 -5.663 1.00 70.24 C ATOM 67 CE LYS A 7 -10.741 -4.185 -6.557 1.00 73.11 C ATOM 68 NZ LYS A 7 -11.345 -4.027 -7.901 1.00 4.24 N ATOM 0 H LYS A 7 -8.627 -1.944 -2.139 1.00 64.35 H new ATOM 0 HA LYS A 7 -9.313 -4.784 -1.711 1.00 21.45 H new ATOM 0 HB2 LYS A 7 -10.295 -4.825 -3.861 1.00 62.50 H new ATOM 0 HB3 LYS A 7 -11.018 -3.551 -2.899 1.00 62.50 H new ATOM 0 HG2 LYS A 7 -9.849 -1.833 -4.151 1.00 22.14 H new ATOM 0 HG3 LYS A 7 -8.868 -3.023 -4.983 1.00 22.14 H new ATOM 0 HD2 LYS A 7 -11.905 -2.969 -5.208 1.00 70.24 H new ATOM 0 HD3 LYS A 7 -10.870 -2.049 -6.282 1.00 70.24 H new ATOM 0 HE2 LYS A 7 -9.678 -4.399 -6.667 1.00 73.11 H new ATOM 0 HE3 LYS A 7 -11.190 -5.047 -6.063 1.00 73.11 H new ATOM 0 HZ1 LYS A 7 -11.194 -4.895 -8.454 1.00 4.24 H new ATOM 0 HZ2 LYS A 7 -12.365 -3.851 -7.804 1.00 4.24 H new ATOM 0 HZ3 LYS A 7 -10.900 -3.224 -8.389 1.00 4.24 H new ATOM 82 N CYS A 8 -6.732 -3.463 -3.140 1.00 54.04 N ATOM 83 CA CYS A 8 -5.436 -3.752 -3.711 1.00 22.51 C ATOM 84 C CYS A 8 -4.548 -4.504 -2.713 1.00 42.34 C ATOM 85 O CYS A 8 -3.424 -4.871 -3.062 1.00 60.41 O ATOM 86 CB CYS A 8 -4.752 -2.482 -4.215 1.00 11.33 C ATOM 87 SG CYS A 8 -4.146 -1.265 -3.006 1.00 3.12 S ATOM 0 H CYS A 8 -6.858 -2.493 -2.851 1.00 54.04 H new ATOM 0 HA CYS A 8 -5.593 -4.402 -4.572 1.00 22.51 H new ATOM 0 HB2 CYS A 8 -3.904 -2.787 -4.828 1.00 11.33 H new ATOM 0 HB3 CYS A 8 -5.454 -1.970 -4.873 1.00 11.33 H new ATOM 92 N GLY A 9 -4.984 -4.682 -1.461 1.00 72.44 N ATOM 93 CA GLY A 9 -4.211 -5.369 -0.442 1.00 64.01 C ATOM 94 C GLY A 9 -3.358 -4.359 0.309 1.00 2.32 C ATOM 95 O GLY A 9 -2.151 -4.561 0.422 1.00 52.51 O ATOM 0 H GLY A 9 -5.890 -4.348 -1.133 1.00 72.44 H new ATOM 0 HA2 GLY A 9 -4.877 -5.885 0.249 1.00 64.01 H new ATOM 0 HA3 GLY A 9 -3.577 -6.128 -0.900 1.00 64.01 H new ATOM 99 N CYS A 10 -3.916 -3.208 0.712 1.00 11.34 N ATOM 100 CA CYS A 10 -3.125 -2.230 1.458 1.00 3.31 C ATOM 101 C CYS A 10 -3.883 -1.701 2.662 1.00 13.24 C ATOM 102 O CYS A 10 -5.083 -1.446 2.569 1.00 2.41 O ATOM 103 CB CYS A 10 -2.889 -0.993 0.593 1.00 0.44 C ATOM 104 SG CYS A 10 -1.335 -0.636 -0.258 1.00 41.41 S ATOM 0 H CYS A 10 -4.885 -2.940 0.538 1.00 11.34 H new ATOM 0 HA CYS A 10 -2.206 -2.738 1.752 1.00 3.31 H new ATOM 0 HB2 CYS A 10 -3.661 -1.008 -0.176 1.00 0.44 H new ATOM 0 HB3 CYS A 10 -3.091 -0.133 1.231 1.00 0.44 H new ATOM 109 N ALA A 11 -3.147 -1.427 3.737 1.00 3.42 N ATOM 110 CA ALA A 11 -3.674 -0.841 4.945 1.00 2.43 C ATOM 111 C ALA A 11 -3.906 0.621 4.564 1.00 54.20 C ATOM 112 O ALA A 11 -3.125 1.188 3.781 1.00 40.53 O ATOM 113 CB ALA A 11 -2.627 -0.915 6.062 1.00 24.14 C ATOM 0 H ALA A 11 -2.145 -1.615 3.783 1.00 3.42 H new ATOM 0 HA ALA A 11 -4.572 -1.344 5.304 1.00 2.43 H new ATOM 0 HB1 ALA A 11 -3.033 -0.470 6.971 1.00 24.14 H new ATOM 0 HB2 ALA A 11 -2.370 -1.957 6.251 1.00 24.14 H new ATOM 0 HB3 ALA A 11 -1.733 -0.370 5.759 1.00 24.14 H new ATOM 119 N VAL A 12 -4.950 1.219 5.113 1.00 4.03 N ATOM 120 CA VAL A 12 -5.330 2.604 4.874 1.00 35.13 C ATOM 121 C VAL A 12 -5.600 3.303 6.224 1.00 52.10 C ATOM 122 O VAL A 12 -5.914 2.585 7.176 1.00 61.21 O ATOM 123 CB VAL A 12 -6.539 2.656 3.922 1.00 71.13 C ATOM 124 CG1 VAL A 12 -6.286 1.893 2.608 1.00 62.32 C ATOM 125 CG2 VAL A 12 -7.805 2.102 4.566 1.00 61.13 C ATOM 0 H VAL A 12 -5.578 0.740 5.758 1.00 4.03 H new ATOM 0 HA VAL A 12 -4.518 3.144 4.386 1.00 35.13 H new ATOM 0 HB VAL A 12 -6.680 3.714 3.700 1.00 71.13 H new ATOM 0 HG11 VAL A 12 -7.169 1.960 1.972 1.00 62.32 H new ATOM 0 HG12 VAL A 12 -5.432 2.331 2.091 1.00 62.32 H new ATOM 0 HG13 VAL A 12 -6.078 0.846 2.829 1.00 62.32 H new ATOM 0 HG21 VAL A 12 -8.630 2.160 3.856 1.00 61.13 H new ATOM 0 HG22 VAL A 12 -7.643 1.062 4.850 1.00 61.13 H new ATOM 0 HG23 VAL A 12 -8.048 2.687 5.453 1.00 61.13 H new ATOM 135 N PRO A 13 -5.439 4.634 6.371 1.00 50.20 N ATOM 136 CA PRO A 13 -4.982 5.575 5.354 1.00 0.42 C ATOM 137 C PRO A 13 -3.550 5.184 4.993 1.00 3.40 C ATOM 138 O PRO A 13 -2.791 4.699 5.836 1.00 75.23 O ATOM 139 CB PRO A 13 -5.061 6.963 5.997 1.00 13.31 C ATOM 140 CG PRO A 13 -4.954 6.685 7.491 1.00 33.31 C ATOM 141 CD PRO A 13 -5.626 5.323 7.637 1.00 14.54 C ATOM 0 HA PRO A 13 -5.576 5.570 4.440 1.00 0.42 H new ATOM 0 HB2 PRO A 13 -4.253 7.609 5.653 1.00 13.31 H new ATOM 0 HB3 PRO A 13 -5.997 7.464 5.750 1.00 13.31 H new ATOM 0 HG2 PRO A 13 -3.916 6.660 7.823 1.00 33.31 H new ATOM 0 HG3 PRO A 13 -5.460 7.450 8.081 1.00 33.31 H new ATOM 0 HD2 PRO A 13 -5.182 4.757 8.456 1.00 14.54 H new ATOM 0 HD3 PRO A 13 -6.686 5.436 7.865 1.00 14.54 H new ATOM 149 N CYS A 14 -3.181 5.269 3.718 1.00 20.33 N ATOM 150 CA CYS A 14 -1.838 4.880 3.326 1.00 4.12 C ATOM 151 C CYS A 14 -0.828 5.996 3.580 1.00 10.51 C ATOM 152 O CYS A 14 -1.138 7.150 3.286 1.00 12.22 O ATOM 153 CB CYS A 14 -1.800 4.546 1.841 1.00 14.43 C ATOM 154 SG CYS A 14 -2.715 3.081 1.342 1.00 0.02 S ATOM 0 H CYS A 14 -3.779 5.596 2.959 1.00 20.33 H new ATOM 0 HA CYS A 14 -1.572 4.010 3.927 1.00 4.12 H new ATOM 0 HB2 CYS A 14 -2.189 5.400 1.286 1.00 14.43 H new ATOM 0 HB3 CYS A 14 -0.759 4.420 1.543 1.00 14.43 H new ATOM 159 N PRO A 15 0.399 5.672 4.020 1.00 3.42 N ATOM 160 CA PRO A 15 1.417 6.692 4.239 1.00 61.31 C ATOM 161 C PRO A 15 1.982 7.168 2.887 1.00 61.15 C ATOM 162 O PRO A 15 2.504 8.277 2.794 1.00 32.32 O ATOM 163 CB PRO A 15 2.462 6.023 5.124 1.00 63.35 C ATOM 164 CG PRO A 15 2.374 4.549 4.723 1.00 1.55 C ATOM 165 CD PRO A 15 0.892 4.353 4.406 1.00 55.04 C ATOM 0 HA PRO A 15 1.034 7.590 4.723 1.00 61.31 H new ATOM 0 HB2 PRO A 15 3.458 6.429 4.947 1.00 63.35 H new ATOM 0 HB3 PRO A 15 2.243 6.165 6.182 1.00 63.35 H new ATOM 0 HG2 PRO A 15 3.002 4.330 3.859 1.00 1.55 H new ATOM 0 HG3 PRO A 15 2.702 3.893 5.530 1.00 1.55 H new ATOM 0 HD2 PRO A 15 0.755 3.631 3.601 1.00 55.04 H new ATOM 0 HD3 PRO A 15 0.352 3.970 5.272 1.00 55.04 H new ATOM 173 N GLY A 16 1.861 6.354 1.829 1.00 52.41 N ATOM 174 CA GLY A 16 2.312 6.664 0.481 1.00 13.21 C ATOM 175 C GLY A 16 3.827 6.675 0.309 1.00 21.25 C ATOM 176 O GLY A 16 4.363 7.673 -0.164 1.00 50.43 O ATOM 0 H GLY A 16 1.431 5.432 1.899 1.00 52.41 H new ATOM 0 HA2 GLY A 16 1.886 5.935 -0.208 1.00 13.21 H new ATOM 0 HA3 GLY A 16 1.919 7.640 0.195 1.00 13.21 H new ATOM 180 N GLY A 17 4.510 5.581 0.634 1.00 34.10 N ATOM 181 CA GLY A 17 5.954 5.433 0.514 1.00 51.13 C ATOM 182 C GLY A 17 6.305 3.997 0.879 1.00 31.24 C ATOM 183 O GLY A 17 5.490 3.103 0.634 1.00 45.13 O ATOM 0 H GLY A 17 4.056 4.745 1.001 1.00 34.10 H new ATOM 0 HA2 GLY A 17 6.278 5.659 -0.502 1.00 51.13 H new ATOM 0 HA3 GLY A 17 6.466 6.132 1.175 1.00 51.13 H new ATOM 187 N THR A 18 7.474 3.750 1.465 1.00 33.23 N ATOM 188 CA THR A 18 7.912 2.410 1.866 1.00 32.44 C ATOM 189 C THR A 18 6.948 1.769 2.877 1.00 33.11 C ATOM 190 O THR A 18 6.831 0.544 2.969 1.00 62.44 O ATOM 191 CB THR A 18 9.354 2.502 2.389 1.00 31.04 C ATOM 192 OG1 THR A 18 9.501 3.548 3.342 1.00 31.13 O ATOM 193 CG2 THR A 18 10.283 2.806 1.211 1.00 25.25 C ATOM 0 H THR A 18 8.153 4.481 1.678 1.00 33.23 H new ATOM 0 HA THR A 18 7.897 1.746 1.002 1.00 32.44 H new ATOM 0 HB THR A 18 9.602 1.554 2.866 1.00 31.04 H new ATOM 0 HG1 THR A 18 10.429 3.577 3.655 1.00 31.13 H new ATOM 0 HG21 THR A 18 11.311 2.874 1.567 1.00 25.25 H new ATOM 0 HG22 THR A 18 10.207 2.008 0.472 1.00 25.25 H new ATOM 0 HG23 THR A 18 9.993 3.752 0.754 1.00 25.25 H new ATOM 201 N GLY A 19 6.195 2.593 3.611 1.00 42.22 N ATOM 202 CA GLY A 19 5.220 2.144 4.582 1.00 34.31 C ATOM 203 C GLY A 19 4.000 1.544 3.884 1.00 50.12 C ATOM 204 O GLY A 19 3.107 1.011 4.536 1.00 23.31 O ATOM 0 H GLY A 19 6.255 3.609 3.538 1.00 42.22 H new ATOM 0 HA2 GLY A 19 5.670 1.401 5.240 1.00 34.31 H new ATOM 0 HA3 GLY A 19 4.912 2.981 5.209 1.00 34.31 H new ATOM 208 N CYS A 20 3.857 1.712 2.564 1.00 61.31 N ATOM 209 CA CYS A 20 2.768 1.156 1.787 1.00 60.52 C ATOM 210 C CYS A 20 3.239 -0.248 1.435 1.00 51.44 C ATOM 211 O CYS A 20 4.341 -0.414 0.912 1.00 64.20 O ATOM 212 CB CYS A 20 2.519 1.999 0.545 1.00 41.21 C ATOM 213 SG CYS A 20 0.891 2.770 0.448 1.00 65.01 S ATOM 0 H CYS A 20 4.516 2.252 2.003 1.00 61.31 H new ATOM 0 HA CYS A 20 1.821 1.140 2.326 1.00 60.52 H new ATOM 0 HB2 CYS A 20 3.276 2.782 0.500 1.00 41.21 H new ATOM 0 HB3 CYS A 20 2.658 1.370 -0.334 1.00 41.21 H new ATOM 218 N ARG A 21 2.387 -1.254 1.639 1.00 52.11 N ATOM 219 CA ARG A 21 2.770 -2.638 1.387 1.00 2.44 C ATOM 220 C ARG A 21 3.163 -2.883 -0.064 1.00 12.31 C ATOM 221 O ARG A 21 4.034 -3.708 -0.335 1.00 34.23 O ATOM 222 CB ARG A 21 1.633 -3.567 1.833 1.00 61.24 C ATOM 223 CG ARG A 21 1.238 -3.489 3.322 1.00 11.55 C ATOM 224 CD ARG A 21 1.945 -4.552 4.174 1.00 4.11 C ATOM 225 NE ARG A 21 3.387 -4.275 4.318 1.00 51.22 N ATOM 226 CZ ARG A 21 4.372 -5.178 4.339 1.00 24.14 C ATOM 227 NH1 ARG A 21 4.090 -6.470 4.451 1.00 20.22 N ATOM 228 NH2 ARG A 21 5.633 -4.774 4.248 1.00 12.33 N ATOM 0 H ARG A 21 1.432 -1.134 1.977 1.00 52.11 H new ATOM 0 HA ARG A 21 3.663 -2.857 1.973 1.00 2.44 H new ATOM 0 HB2 ARG A 21 0.752 -3.344 1.232 1.00 61.24 H new ATOM 0 HB3 ARG A 21 1.921 -4.594 1.608 1.00 61.24 H new ATOM 0 HG2 ARG A 21 1.481 -2.499 3.708 1.00 11.55 H new ATOM 0 HG3 ARG A 21 0.159 -3.612 3.415 1.00 11.55 H new ATOM 0 HD2 ARG A 21 1.483 -4.592 5.161 1.00 4.11 H new ATOM 0 HD3 ARG A 21 1.808 -5.532 3.718 1.00 4.11 H new ATOM 0 HE ARG A 21 3.659 -3.296 4.411 1.00 51.22 H new ATOM 0 HH11 ARG A 21 3.120 -6.776 4.521 1.00 20.22 H new ATOM 0 HH12 ARG A 21 4.844 -7.157 4.467 1.00 20.22 H new ATOM 0 HH21 ARG A 21 5.845 -3.780 4.163 1.00 12.33 H new ATOM 0 HH22 ARG A 21 6.390 -5.458 4.263 1.00 12.33 H new ATOM 242 N CYS A 22 2.608 -2.091 -0.989 1.00 51.22 N ATOM 243 CA CYS A 22 2.903 -2.265 -2.394 1.00 53.05 C ATOM 244 C CYS A 22 4.361 -2.004 -2.766 1.00 51.20 C ATOM 245 O CYS A 22 4.816 -2.555 -3.767 1.00 41.54 O ATOM 246 CB CYS A 22 2.110 -1.315 -3.300 1.00 53.11 C ATOM 247 SG CYS A 22 0.315 -1.517 -3.466 1.00 1.40 S ATOM 0 H CYS A 22 1.959 -1.332 -0.781 1.00 51.22 H new ATOM 0 HA CYS A 22 2.635 -3.310 -2.551 1.00 53.05 H new ATOM 0 HB2 CYS A 22 2.292 -0.300 -2.946 1.00 53.11 H new ATOM 0 HB3 CYS A 22 2.539 -1.385 -4.300 1.00 53.11 H new ATOM 252 N THR A 23 5.094 -1.169 -2.026 1.00 44.21 N ATOM 253 CA THR A 23 6.474 -0.846 -2.375 1.00 54.44 C ATOM 254 C THR A 23 7.374 -0.924 -1.139 1.00 53.50 C ATOM 255 O THR A 23 8.112 -0.004 -0.795 1.00 51.52 O ATOM 256 CB THR A 23 6.437 0.449 -3.232 1.00 73.12 C ATOM 257 OG1 THR A 23 7.296 0.335 -4.341 1.00 25.33 O ATOM 258 CG2 THR A 23 6.577 1.811 -2.544 1.00 33.40 C ATOM 0 H THR A 23 4.753 -0.706 -1.183 1.00 44.21 H new ATOM 0 HA THR A 23 6.969 -1.575 -3.017 1.00 54.44 H new ATOM 0 HB THR A 23 5.392 0.486 -3.539 1.00 73.12 H new ATOM 0 HG1 THR A 23 7.258 1.159 -4.870 1.00 25.33 H new ATOM 0 HG21 THR A 23 6.529 2.603 -3.292 1.00 33.40 H new ATOM 0 HG22 THR A 23 5.767 1.941 -1.826 1.00 33.40 H new ATOM 0 HG23 THR A 23 7.534 1.860 -2.025 1.00 33.40 H new ATOM 266 N SER A 24 7.266 -2.054 -0.439 1.00 23.32 N ATOM 267 CA SER A 24 8.064 -2.319 0.750 1.00 54.24 C ATOM 268 C SER A 24 9.476 -2.707 0.282 1.00 24.10 C ATOM 269 O SER A 24 9.814 -3.892 0.211 1.00 25.44 O ATOM 270 CB SER A 24 7.385 -3.397 1.604 1.00 61.02 C ATOM 271 OG SER A 24 7.876 -3.410 2.929 1.00 4.12 O ATOM 0 H SER A 24 6.623 -2.807 -0.683 1.00 23.32 H new ATOM 0 HA SER A 24 8.146 -1.441 1.391 1.00 54.24 H new ATOM 0 HB2 SER A 24 6.309 -3.224 1.618 1.00 61.02 H new ATOM 0 HB3 SER A 24 7.545 -4.374 1.149 1.00 61.02 H new ATOM 0 HG SER A 24 8.841 -3.579 2.919 1.00 4.12 H new ATOM 277 N ALA A 25 10.272 -1.703 -0.092 1.00 73.30 N ATOM 278 CA ALA A 25 11.646 -1.850 -0.548 1.00 55.15 C ATOM 279 C ALA A 25 12.427 -2.457 0.617 1.00 72.20 C ATOM 280 O ALA A 25 12.320 -1.949 1.735 1.00 74.44 O ATOM 281 CB ALA A 25 12.169 -0.474 -0.956 1.00 55.45 C ATOM 0 H ALA A 25 9.961 -0.732 -0.083 1.00 73.30 H new ATOM 0 HA ALA A 25 11.744 -2.500 -1.417 1.00 55.15 H new ATOM 0 HB1 ALA A 25 13.199 -0.564 -1.301 1.00 55.45 H new ATOM 0 HB2 ALA A 25 11.551 -0.073 -1.759 1.00 55.45 H new ATOM 0 HB3 ALA A 25 12.131 0.198 -0.099 1.00 55.45 H new ATOM 287 N ARG A 26 13.131 -3.570 0.409 1.00 13.12 N ATOM 288 CA ARG A 26 13.869 -4.231 1.481 1.00 3.13 C ATOM 289 C ARG A 26 14.966 -3.352 2.047 1.00 62.22 C ATOM 290 O ARG A 26 15.138 -3.363 3.284 1.00 42.11 O ATOM 291 CB ARG A 26 14.359 -5.614 1.028 1.00 50.31 C ATOM 292 CG ARG A 26 14.558 -6.532 2.247 1.00 31.12 C ATOM 293 CD ARG A 26 14.575 -8.037 1.953 1.00 33.45 C ATOM 294 NE ARG A 26 13.515 -8.535 1.058 1.00 30.20 N ATOM 295 CZ ARG A 26 12.182 -8.428 1.137 1.00 14.01 C ATOM 296 NH1 ARG A 26 11.571 -7.669 2.042 1.00 15.33 N ATOM 297 NH2 ARG A 26 11.443 -9.100 0.266 1.00 40.35 N ATOM 0 H ARG A 26 13.205 -4.033 -0.497 1.00 13.12 H new ATOM 0 HA ARG A 26 13.186 -4.399 2.314 1.00 3.13 H new ATOM 0 HB2 ARG A 26 13.636 -6.058 0.343 1.00 50.31 H new ATOM 0 HB3 ARG A 26 15.297 -5.515 0.481 1.00 50.31 H new ATOM 0 HG2 ARG A 26 15.498 -6.265 2.730 1.00 31.12 H new ATOM 0 HG3 ARG A 26 13.762 -6.330 2.964 1.00 31.12 H new ATOM 0 HD2 ARG A 26 15.541 -8.290 1.515 1.00 33.45 H new ATOM 0 HD3 ARG A 26 14.504 -8.572 2.900 1.00 33.45 H new ATOM 0 HE ARG A 26 13.853 -9.046 0.243 1.00 30.20 H new ATOM 0 HH11 ARG A 26 12.121 -7.136 2.716 1.00 15.33 H new ATOM 0 HH12 ARG A 26 10.552 -7.620 2.062 1.00 15.33 H new ATOM 0 HH21 ARG A 26 11.892 -9.681 -0.442 1.00 40.35 H new ATOM 0 HH22 ARG A 26 10.426 -9.036 0.304 1.00 40.35 H new TER 311 ARG A 26 HETATM 312 CD CD A 100 -1.410 1.856 -0.496 1.00 24.22 CD HETATM 313 CD CD A 120 -1.805 -0.201 -2.812 1.00 44.32 CD