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+ -142:sc= 0.00463 (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 180:sc= 0.0665 USER MOD Single : A 24 SER OG : rot 180:sc= 0.0208 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 11.537 -3.755 -8.886 1.00 15.24 N ATOM 2 CA GLY A 1 10.819 -2.789 -9.727 1.00 41.35 C ATOM 3 C GLY A 1 9.951 -1.871 -8.892 1.00 74.21 C ATOM 4 O GLY A 1 10.416 -1.352 -7.874 1.00 73.52 O ATOM 0 H1 GLY A 1 12.495 -3.900 -9.265 1.00 15.24 H new ATOM 0 H2 GLY A 1 11.601 -3.390 -7.914 1.00 15.24 H new ATOM 0 H3 GLY A 1 11.025 -4.660 -8.883 1.00 15.24 H new ATOM 0 HA2 GLY A 1 11.535 -2.197 -10.297 1.00 41.35 H new ATOM 0 HA3 GLY A 1 10.200 -3.322 -10.449 1.00 41.35 H new ATOM 8 N SER A 2 8.705 -1.643 -9.314 1.00 42.35 N ATOM 9 CA SER A 2 7.729 -0.797 -8.629 1.00 62.43 C ATOM 10 C SER A 2 7.348 -1.413 -7.274 1.00 20.32 C ATOM 11 O SER A 2 7.852 -2.477 -6.900 1.00 50.04 O ATOM 12 CB SER A 2 6.501 -0.617 -9.531 1.00 2.40 C ATOM 13 OG SER A 2 6.901 -0.172 -10.815 1.00 15.11 O ATOM 0 H SER A 2 8.337 -2.057 -10.171 1.00 42.35 H new ATOM 0 HA SER A 2 8.162 0.183 -8.431 1.00 62.43 H new ATOM 0 HB2 SER A 2 5.961 -1.560 -9.616 1.00 2.40 H new ATOM 0 HB3 SER A 2 5.815 0.103 -9.085 1.00 2.40 H new ATOM 0 HG SER A 2 6.111 -0.062 -11.384 1.00 15.11 H new ATOM 19 N GLY A 3 6.507 -0.743 -6.493 1.00 33.40 N ATOM 20 CA GLY A 3 6.105 -1.250 -5.195 1.00 12.10 C ATOM 21 C GLY A 3 5.165 -0.259 -4.546 1.00 23.25 C ATOM 22 O GLY A 3 4.017 -0.133 -4.982 1.00 5.33 O ATOM 0 H GLY A 3 6.092 0.155 -6.742 1.00 33.40 H new ATOM 0 HA2 GLY A 3 5.615 -2.217 -5.305 1.00 12.10 H new ATOM 0 HA3 GLY A 3 6.980 -1.406 -4.565 1.00 12.10 H new ATOM 26 N CYS A 4 5.618 0.478 -3.532 1.00 23.13 N ATOM 27 CA CYS A 4 4.772 1.453 -2.874 1.00 23.24 C ATOM 28 C CYS A 4 5.529 2.599 -2.223 1.00 63.33 C ATOM 29 O CYS A 4 6.756 2.599 -2.189 1.00 41.12 O ATOM 30 CB CYS A 4 3.936 0.710 -1.845 1.00 43.45 C ATOM 31 SG CYS A 4 2.370 1.592 -1.611 1.00 63.32 S ATOM 0 H CYS A 4 6.564 0.413 -3.155 1.00 23.13 H new ATOM 0 HA CYS A 4 4.152 1.929 -3.634 1.00 23.24 H new ATOM 0 HB2 CYS A 4 3.747 -0.310 -2.179 1.00 43.45 H new ATOM 0 HB3 CYS A 4 4.475 0.642 -0.900 1.00 43.45 H new ATOM 36 N ASP A 5 4.770 3.555 -1.685 1.00 43.01 N ATOM 37 CA ASP A 5 5.240 4.736 -1.001 1.00 2.45 C ATOM 38 C ASP A 5 4.354 4.871 0.224 1.00 63.44 C ATOM 39 O ASP A 5 3.260 4.281 0.283 1.00 14.10 O ATOM 40 CB ASP A 5 5.053 5.982 -1.861 1.00 4.13 C ATOM 41 CG ASP A 5 5.640 5.819 -3.249 1.00 30.03 C ATOM 42 OD1 ASP A 5 6.869 5.610 -3.369 1.00 32.04 O ATOM 43 OD2 ASP A 5 4.843 5.804 -4.211 1.00 72.40 O ATOM 0 H ASP A 5 3.752 3.512 -1.724 1.00 43.01 H new ATOM 0 HA ASP A 5 6.300 4.646 -0.764 1.00 2.45 H new ATOM 0 HB2 ASP A 5 3.990 6.207 -1.943 1.00 4.13 H new ATOM 0 HB3 ASP A 5 5.522 6.834 -1.369 1.00 4.13 H new ATOM 48 N ASP A 6 4.822 5.657 1.182 1.00 11.52 N ATOM 49 CA ASP A 6 4.103 5.907 2.420 1.00 5.02 C ATOM 50 C ASP A 6 2.928 6.849 2.166 1.00 11.41 C ATOM 51 O ASP A 6 1.907 6.707 2.835 1.00 42.15 O ATOM 52 CB ASP A 6 5.064 6.387 3.513 1.00 73.45 C ATOM 53 CG ASP A 6 4.553 7.616 4.240 1.00 52.51 C ATOM 54 OD1 ASP A 6 4.641 8.724 3.664 1.00 73.33 O ATOM 55 OD2 ASP A 6 4.047 7.439 5.368 1.00 20.25 O ATOM 0 H ASP A 6 5.717 6.142 1.121 1.00 11.52 H new ATOM 0 HA ASP A 6 3.671 4.978 2.794 1.00 5.02 H new ATOM 0 HB2 ASP A 6 5.221 5.583 4.232 1.00 73.45 H new ATOM 0 HB3 ASP A 6 6.033 6.610 3.067 1.00 73.45 H new ATOM 60 N LYS A 7 3.006 7.699 1.126 1.00 22.04 N ATOM 61 CA LYS A 7 1.951 8.650 0.739 1.00 43.20 C ATOM 62 C LYS A 7 0.602 7.955 0.640 1.00 42.42 C ATOM 63 O LYS A 7 -0.446 8.503 0.968 1.00 20.52 O ATOM 64 CB LYS A 7 2.321 9.347 -0.579 1.00 74.32 C ATOM 65 CG LYS A 7 2.151 8.520 -1.869 1.00 3.31 C ATOM 66 CD LYS A 7 3.041 9.067 -2.992 1.00 73.53 C ATOM 67 CE LYS A 7 2.871 8.291 -4.304 1.00 61.52 C ATOM 68 NZ LYS A 7 3.875 8.699 -5.310 1.00 12.23 N ATOM 0 H LYS A 7 3.824 7.744 0.518 1.00 22.04 H new ATOM 0 HA LYS A 7 1.868 9.412 1.514 1.00 43.20 H new ATOM 0 HB2 LYS A 7 1.715 10.248 -0.670 1.00 74.32 H new ATOM 0 HB3 LYS A 7 3.361 9.668 -0.515 1.00 74.32 H new ATOM 0 HG2 LYS A 7 2.405 7.478 -1.674 1.00 3.31 H new ATOM 0 HG3 LYS A 7 1.108 8.541 -2.184 1.00 3.31 H new ATOM 0 HD2 LYS A 7 2.803 10.117 -3.161 1.00 73.53 H new ATOM 0 HD3 LYS A 7 4.084 9.022 -2.679 1.00 73.53 H new ATOM 0 HE2 LYS A 7 2.962 7.222 -4.110 1.00 61.52 H new ATOM 0 HE3 LYS A 7 1.869 8.459 -4.700 1.00 61.52 H new ATOM 0 HZ1 LYS A 7 3.731 8.155 -6.185 1.00 12.23 H new ATOM 0 HZ2 LYS A 7 3.771 9.714 -5.513 1.00 12.23 H new ATOM 0 HZ3 LYS A 7 4.830 8.516 -4.941 1.00 12.23 H new ATOM 82 N CYS A 8 0.657 6.702 0.195 1.00 15.44 N ATOM 83 CA CYS A 8 -0.482 5.830 0.038 1.00 44.11 C ATOM 84 C CYS A 8 -1.315 5.750 1.320 1.00 53.21 C ATOM 85 O CYS A 8 -2.546 5.736 1.251 1.00 33.24 O ATOM 86 CB CYS A 8 0.043 4.433 -0.264 1.00 2.51 C ATOM 87 SG CYS A 8 -1.249 3.163 -0.261 1.00 21.44 S ATOM 0 H CYS A 8 1.535 6.258 -0.074 1.00 15.44 H new ATOM 0 HA CYS A 8 -1.112 6.220 -0.761 1.00 44.11 H new ATOM 0 HB2 CYS A 8 0.533 4.440 -1.237 1.00 2.51 H new ATOM 0 HB3 CYS A 8 0.802 4.171 0.473 1.00 2.51 H new ATOM 92 N GLY A 9 -0.644 5.622 2.465 1.00 2.55 N ATOM 93 CA GLY A 9 -1.245 5.489 3.785 1.00 40.35 C ATOM 94 C GLY A 9 -0.868 4.139 4.407 1.00 13.21 C ATOM 95 O GLY A 9 -1.545 3.685 5.325 1.00 72.31 O ATOM 0 H GLY A 9 0.375 5.608 2.495 1.00 2.55 H new ATOM 0 HA2 GLY A 9 -0.908 6.301 4.429 1.00 40.35 H new ATOM 0 HA3 GLY A 9 -2.329 5.572 3.709 1.00 40.35 H new ATOM 99 N CYS A 10 0.108 3.420 3.836 1.00 13.11 N ATOM 100 CA CYS A 10 0.611 2.141 4.295 1.00 13.10 C ATOM 101 C CYS A 10 2.122 2.204 4.279 1.00 14.00 C ATOM 102 O CYS A 10 2.671 2.828 3.368 1.00 12.02 O ATOM 103 CB CYS A 10 0.144 0.999 3.387 1.00 73.20 C ATOM 104 SG CYS A 10 0.862 0.815 1.691 1.00 75.33 S ATOM 0 H CYS A 10 0.587 3.743 2.995 1.00 13.11 H new ATOM 0 HA CYS A 10 0.232 1.946 5.298 1.00 13.10 H new ATOM 0 HB2 CYS A 10 0.326 0.066 3.920 1.00 73.20 H new ATOM 0 HB3 CYS A 10 -0.936 1.095 3.274 1.00 73.20 H new ATOM 109 N ALA A 11 2.758 1.462 5.186 1.00 53.44 N ATOM 110 CA ALA A 11 4.203 1.412 5.289 1.00 4.34 C ATOM 111 C ALA A 11 4.814 1.036 3.938 1.00 31.43 C ATOM 112 O ALA A 11 4.284 0.159 3.233 1.00 52.53 O ATOM 113 CB ALA A 11 4.598 0.410 6.379 1.00 42.03 C ATOM 0 H ALA A 11 2.276 0.879 5.870 1.00 53.44 H new ATOM 0 HA ALA A 11 4.588 2.394 5.565 1.00 4.34 H new ATOM 0 HB1 ALA A 11 5.684 0.369 6.460 1.00 42.03 H new ATOM 0 HB2 ALA A 11 4.175 0.725 7.333 1.00 42.03 H new ATOM 0 HB3 ALA A 11 4.216 -0.578 6.121 1.00 42.03 H new ATOM 119 N VAL A 12 5.913 1.715 3.602 1.00 73.44 N ATOM 120 CA VAL A 12 6.682 1.531 2.379 1.00 50.54 C ATOM 121 C VAL A 12 7.054 0.054 2.217 1.00 45.44 C ATOM 122 O VAL A 12 6.707 -0.479 1.158 1.00 0.43 O ATOM 123 CB VAL A 12 7.887 2.494 2.345 1.00 25.41 C ATOM 124 CG1 VAL A 12 8.779 2.264 1.119 1.00 63.21 C ATOM 125 CG2 VAL A 12 7.384 3.938 2.292 1.00 60.20 C ATOM 0 H VAL A 12 6.305 2.439 4.205 1.00 73.44 H new ATOM 0 HA VAL A 12 6.077 1.792 1.511 1.00 50.54 H new ATOM 0 HB VAL A 12 8.472 2.306 3.245 1.00 25.41 H new ATOM 0 HG11 VAL A 12 9.613 2.965 1.139 1.00 63.21 H new ATOM 0 HG12 VAL A 12 9.162 1.244 1.134 1.00 63.21 H new ATOM 0 HG13 VAL A 12 8.196 2.419 0.211 1.00 63.21 H new ATOM 0 HG21 VAL A 12 8.235 4.619 2.268 1.00 60.20 H new ATOM 0 HG22 VAL A 12 6.780 4.080 1.396 1.00 60.20 H new ATOM 0 HG23 VAL A 12 6.778 4.145 3.174 1.00 60.20 H new ATOM 135 N PRO A 13 7.696 -0.627 3.199 1.00 44.23 N ATOM 136 CA PRO A 13 8.040 -2.039 3.083 1.00 45.23 C ATOM 137 C PRO A 13 6.754 -2.876 3.169 1.00 4.02 C ATOM 138 O PRO A 13 6.404 -3.452 4.203 1.00 74.11 O ATOM 139 CB PRO A 13 9.042 -2.326 4.208 1.00 64.55 C ATOM 140 CG PRO A 13 8.626 -1.343 5.295 1.00 55.31 C ATOM 141 CD PRO A 13 8.182 -0.126 4.487 1.00 54.41 C ATOM 0 HA PRO A 13 8.500 -2.299 2.130 1.00 45.23 H new ATOM 0 HB2 PRO A 13 8.979 -3.358 4.552 1.00 64.55 H new ATOM 0 HB3 PRO A 13 10.070 -2.160 3.885 1.00 64.55 H new ATOM 0 HG2 PRO A 13 7.818 -1.738 5.912 1.00 55.31 H new ATOM 0 HG3 PRO A 13 9.452 -1.106 5.965 1.00 55.31 H new ATOM 0 HD2 PRO A 13 7.397 0.420 5.010 1.00 54.41 H new ATOM 0 HD3 PRO A 13 9.011 0.567 4.344 1.00 54.41 H new ATOM 149 N CYS A 14 6.025 -2.912 2.055 1.00 14.03 N ATOM 150 CA CYS A 14 4.784 -3.629 1.864 1.00 62.05 C ATOM 151 C CYS A 14 5.122 -5.119 2.000 1.00 64.22 C ATOM 152 O CYS A 14 5.852 -5.622 1.137 1.00 13.03 O ATOM 153 CB CYS A 14 4.235 -3.276 0.470 1.00 34.33 C ATOM 154 SG CYS A 14 3.161 -1.830 0.357 1.00 55.13 S ATOM 0 H CYS A 14 6.310 -2.408 1.216 1.00 14.03 H new ATOM 0 HA CYS A 14 4.016 -3.367 2.592 1.00 62.05 H new ATOM 0 HB2 CYS A 14 5.082 -3.123 -0.199 1.00 34.33 H new ATOM 0 HB3 CYS A 14 3.684 -4.138 0.094 1.00 34.33 H new ATOM 159 N PRO A 15 4.622 -5.829 3.032 1.00 41.53 N ATOM 160 CA PRO A 15 4.920 -7.248 3.223 1.00 73.43 C ATOM 161 C PRO A 15 4.312 -8.108 2.111 1.00 72.11 C ATOM 162 O PRO A 15 4.769 -9.220 1.869 1.00 33.35 O ATOM 163 CB PRO A 15 4.349 -7.606 4.598 1.00 32.42 C ATOM 164 CG PRO A 15 3.227 -6.593 4.802 1.00 73.42 C ATOM 165 CD PRO A 15 3.749 -5.346 4.095 1.00 14.23 C ATOM 0 HA PRO A 15 5.992 -7.441 3.178 1.00 73.43 H new ATOM 0 HB2 PRO A 15 3.973 -8.629 4.621 1.00 32.42 H new ATOM 0 HB3 PRO A 15 5.106 -7.527 5.378 1.00 32.42 H new ATOM 0 HG2 PRO A 15 2.289 -6.939 4.368 1.00 73.42 H new ATOM 0 HG3 PRO A 15 3.040 -6.407 5.860 1.00 73.42 H new ATOM 0 HD2 PRO A 15 2.929 -4.754 3.689 1.00 14.23 H new ATOM 0 HD3 PRO A 15 4.294 -4.703 4.787 1.00 14.23 H new ATOM 173 N GLY A 16 3.283 -7.595 1.437 1.00 14.20 N ATOM 174 CA GLY A 16 2.582 -8.225 0.341 1.00 22.23 C ATOM 175 C GLY A 16 2.066 -7.114 -0.563 1.00 52.31 C ATOM 176 O GLY A 16 1.862 -5.972 -0.123 1.00 2.00 O ATOM 0 H GLY A 16 2.902 -6.676 1.662 1.00 14.20 H new ATOM 0 HA2 GLY A 16 3.247 -8.890 -0.209 1.00 22.23 H new ATOM 0 HA3 GLY A 16 1.757 -8.834 0.711 1.00 22.23 H new ATOM 180 N GLY A 17 1.811 -7.453 -1.817 1.00 23.13 N ATOM 181 CA GLY A 17 1.329 -6.582 -2.877 1.00 52.02 C ATOM 182 C GLY A 17 -0.144 -6.773 -3.216 1.00 52.25 C ATOM 183 O GLY A 17 -0.696 -5.937 -3.930 1.00 45.14 O ATOM 0 H GLY A 17 1.945 -8.410 -2.143 1.00 23.13 H new ATOM 0 HA2 GLY A 17 1.492 -5.545 -2.583 1.00 52.02 H new ATOM 0 HA3 GLY A 17 1.923 -6.756 -3.774 1.00 52.02 H new ATOM 187 N THR A 18 -0.789 -7.810 -2.682 1.00 34.32 N ATOM 188 CA THR A 18 -2.193 -8.128 -2.912 1.00 44.15 C ATOM 189 C THR A 18 -2.902 -8.279 -1.563 1.00 5.11 C ATOM 190 O THR A 18 -3.944 -7.655 -1.352 1.00 72.14 O ATOM 191 CB THR A 18 -2.322 -9.393 -3.789 1.00 51.12 C ATOM 192 OG1 THR A 18 -1.376 -9.399 -4.845 1.00 51.51 O ATOM 193 CG2 THR A 18 -3.711 -9.505 -4.422 1.00 42.21 C ATOM 0 H THR A 18 -0.330 -8.473 -2.057 1.00 34.32 H new ATOM 0 HA THR A 18 -2.676 -7.317 -3.458 1.00 44.15 H new ATOM 0 HB THR A 18 -2.144 -10.234 -3.119 1.00 51.12 H new ATOM 0 HG1 THR A 18 -1.486 -10.214 -5.378 1.00 51.51 H new ATOM 0 HG21 THR A 18 -3.762 -10.408 -5.031 1.00 42.21 H new ATOM 0 HG22 THR A 18 -4.466 -9.554 -3.637 1.00 42.21 H new ATOM 0 HG23 THR A 18 -3.896 -8.633 -5.049 1.00 42.21 H new ATOM 201 N GLY A 19 -2.339 -9.044 -0.617 1.00 33.11 N ATOM 202 CA GLY A 19 -2.943 -9.260 0.700 1.00 24.04 C ATOM 203 C GLY A 19 -3.050 -7.975 1.521 1.00 2.25 C ATOM 204 O GLY A 19 -4.003 -7.801 2.280 1.00 42.23 O ATOM 0 H GLY A 19 -1.451 -9.530 -0.746 1.00 33.11 H new ATOM 0 HA2 GLY A 19 -3.937 -9.688 0.573 1.00 24.04 H new ATOM 0 HA3 GLY A 19 -2.350 -9.990 1.251 1.00 24.04 H new ATOM 208 N CYS A 20 -2.092 -7.055 1.366 1.00 43.31 N ATOM 209 CA CYS A 20 -2.071 -5.778 2.081 1.00 31.03 C ATOM 210 C CYS A 20 -3.331 -4.953 1.713 1.00 1.04 C ATOM 211 O CYS A 20 -3.941 -5.168 0.659 1.00 0.21 O ATOM 212 CB CYS A 20 -0.735 -5.092 1.744 1.00 43.21 C ATOM 213 SG CYS A 20 -0.559 -3.325 2.172 1.00 3.12 S ATOM 0 H CYS A 20 -1.302 -7.179 0.733 1.00 43.31 H new ATOM 0 HA CYS A 20 -2.118 -5.899 3.163 1.00 31.03 H new ATOM 0 HB2 CYS A 20 0.061 -5.640 2.248 1.00 43.21 H new ATOM 0 HB3 CYS A 20 -0.565 -5.197 0.672 1.00 43.21 H new ATOM 218 N ARG A 21 -3.721 -3.974 2.540 1.00 15.52 N ATOM 219 CA ARG A 21 -4.892 -3.109 2.367 1.00 42.22 C ATOM 220 C ARG A 21 -4.585 -1.989 1.392 1.00 61.25 C ATOM 221 O ARG A 21 -4.625 -0.809 1.718 1.00 24.14 O ATOM 222 CB ARG A 21 -5.467 -2.606 3.713 1.00 12.31 C ATOM 223 CG ARG A 21 -4.541 -1.779 4.630 1.00 34.41 C ATOM 224 CD ARG A 21 -5.359 -1.059 5.709 1.00 12.40 C ATOM 225 NE ARG A 21 -4.486 -0.402 6.695 1.00 4.01 N ATOM 226 CZ ARG A 21 -4.739 -0.256 8.002 1.00 62.13 C ATOM 227 NH1 ARG A 21 -5.943 -0.519 8.506 1.00 70.44 N ATOM 228 NH2 ARG A 21 -3.757 0.126 8.811 1.00 61.44 N ATOM 0 H ARG A 21 -3.201 -3.754 3.390 1.00 15.52 H new ATOM 0 HA ARG A 21 -5.690 -3.709 1.930 1.00 42.22 H new ATOM 0 HB2 ARG A 21 -6.348 -2.002 3.495 1.00 12.31 H new ATOM 0 HB3 ARG A 21 -5.807 -3.475 4.277 1.00 12.31 H new ATOM 0 HG2 ARG A 21 -3.805 -2.432 5.099 1.00 34.41 H new ATOM 0 HG3 ARG A 21 -3.988 -1.050 4.037 1.00 34.41 H new ATOM 0 HD2 ARG A 21 -6.006 -0.317 5.242 1.00 12.40 H new ATOM 0 HD3 ARG A 21 -6.007 -1.775 6.214 1.00 12.40 H new ATOM 0 HE ARG A 21 -3.605 -0.022 6.350 1.00 4.01 H new ATOM 0 HH11 ARG A 21 -6.694 -0.838 7.894 1.00 70.44 H new ATOM 0 HH12 ARG A 21 -6.115 -0.401 9.505 1.00 70.44 H new ATOM 0 HH21 ARG A 21 -2.826 0.304 8.434 1.00 61.44 H new ATOM 0 HH22 ARG A 21 -3.934 0.242 9.809 1.00 61.44 H new ATOM 242 N CYS A 22 -4.098 -2.350 0.211 1.00 22.54 N ATOM 243 CA CYS A 22 -3.784 -1.348 -0.800 1.00 41.53 C ATOM 244 C CYS A 22 -4.965 -0.885 -1.627 1.00 22.31 C ATOM 245 O CYS A 22 -5.093 0.314 -1.831 1.00 71.34 O ATOM 246 CB CYS A 22 -2.644 -1.764 -1.714 1.00 51.24 C ATOM 247 SG CYS A 22 -1.031 -1.237 -1.093 1.00 52.11 S ATOM 0 H CYS A 22 -3.914 -3.314 -0.068 1.00 22.54 H new ATOM 0 HA CYS A 22 -3.464 -0.492 -0.207 1.00 41.53 H new ATOM 0 HB2 CYS A 22 -2.650 -2.848 -1.826 1.00 51.24 H new ATOM 0 HB3 CYS A 22 -2.804 -1.340 -2.705 1.00 51.24 H new ATOM 252 N THR A 23 -5.842 -1.773 -2.062 1.00 1.31 N ATOM 253 CA THR A 23 -6.978 -1.413 -2.896 1.00 2.02 C ATOM 254 C THR A 23 -8.129 -0.742 -2.125 1.00 20.45 C ATOM 255 O THR A 23 -9.303 -0.996 -2.407 1.00 4.05 O ATOM 256 CB THR A 23 -7.295 -2.639 -3.772 1.00 4.15 C ATOM 257 OG1 THR A 23 -7.203 -3.855 -3.041 1.00 50.25 O ATOM 258 CG2 THR A 23 -6.221 -2.725 -4.864 1.00 14.52 C ATOM 0 H THR A 23 -5.787 -2.768 -1.846 1.00 1.31 H new ATOM 0 HA THR A 23 -6.745 -0.594 -3.577 1.00 2.02 H new ATOM 0 HB THR A 23 -8.307 -2.519 -4.159 1.00 4.15 H new ATOM 0 HG1 THR A 23 -7.413 -4.608 -3.632 1.00 50.25 H new ATOM 0 HG21 THR A 23 -6.419 -3.586 -5.502 1.00 14.52 H new ATOM 0 HG22 THR A 23 -6.240 -1.816 -5.465 1.00 14.52 H new ATOM 0 HG23 THR A 23 -5.240 -2.834 -4.402 1.00 14.52 H new ATOM 266 N SER A 24 -7.786 0.097 -1.137 1.00 3.01 N ATOM 267 CA SER A 24 -8.685 0.861 -0.292 1.00 11.44 C ATOM 268 C SER A 24 -9.550 1.754 -1.182 1.00 71.02 C ATOM 269 O SER A 24 -9.105 2.190 -2.260 1.00 30.11 O ATOM 270 CB SER A 24 -7.847 1.682 0.713 1.00 1.43 C ATOM 271 OG SER A 24 -6.713 2.305 0.104 1.00 10.54 O ATOM 0 H SER A 24 -6.808 0.263 -0.900 1.00 3.01 H new ATOM 0 HA SER A 24 -9.346 0.208 0.278 1.00 11.44 H new ATOM 0 HB2 SER A 24 -8.477 2.447 1.166 1.00 1.43 H new ATOM 0 HB3 SER A 24 -7.510 1.029 1.518 1.00 1.43 H new ATOM 0 HG SER A 24 -6.217 2.813 0.779 1.00 10.54 H new ATOM 277 N ALA A 25 -10.790 1.979 -0.752 1.00 41.42 N ATOM 278 CA ALA A 25 -11.761 2.800 -1.453 1.00 34.23 C ATOM 279 C ALA A 25 -12.058 4.037 -0.609 1.00 64.23 C ATOM 280 O ALA A 25 -11.985 3.983 0.625 1.00 33.21 O ATOM 281 CB ALA A 25 -13.024 1.972 -1.703 1.00 23.35 C ATOM 0 H ALA A 25 -11.151 1.583 0.116 1.00 41.42 H new ATOM 0 HA ALA A 25 -11.373 3.127 -2.418 1.00 34.23 H new ATOM 0 HB1 ALA A 25 -13.760 2.580 -2.229 1.00 23.35 H new ATOM 0 HB2 ALA A 25 -12.774 1.101 -2.308 1.00 23.35 H new ATOM 0 HB3 ALA A 25 -13.439 1.645 -0.750 1.00 23.35 H new ATOM 287 N ARG A 26 -12.500 5.098 -1.290 1.00 12.24 N ATOM 288 CA ARG A 26 -12.844 6.399 -0.726 1.00 2.14 C ATOM 289 C ARG A 26 -11.687 6.932 0.100 1.00 30.21 C ATOM 290 O ARG A 26 -11.875 7.316 1.275 1.00 34.41 O ATOM 291 CB ARG A 26 -14.188 6.326 0.022 1.00 32.02 C ATOM 292 CG ARG A 26 -15.416 6.022 -0.847 1.00 4.45 C ATOM 293 CD ARG A 26 -15.842 7.226 -1.697 1.00 43.34 C ATOM 294 NE ARG A 26 -15.081 7.321 -2.953 1.00 10.53 N ATOM 295 CZ ARG A 26 -14.455 8.389 -3.455 1.00 34.32 C ATOM 296 NH1 ARG A 26 -14.421 9.542 -2.794 1.00 51.21 N ATOM 297 NH2 ARG A 26 -13.848 8.286 -4.629 1.00 3.33 N ATOM 0 H ARG A 26 -12.633 5.067 -2.301 1.00 12.24 H new ATOM 0 HA ARG A 26 -12.999 7.127 -1.522 1.00 2.14 H new ATOM 0 HB2 ARG A 26 -14.113 5.560 0.793 1.00 32.02 H new ATOM 0 HB3 ARG A 26 -14.352 7.276 0.531 1.00 32.02 H new ATOM 0 HG2 ARG A 26 -15.195 5.179 -1.501 1.00 4.45 H new ATOM 0 HG3 ARG A 26 -16.245 5.721 -0.207 1.00 4.45 H new ATOM 0 HD2 ARG A 26 -16.905 7.149 -1.924 1.00 43.34 H new ATOM 0 HD3 ARG A 26 -15.704 8.141 -1.121 1.00 43.34 H new ATOM 0 HE ARG A 26 -15.025 6.467 -3.508 1.00 10.53 H new ATOM 0 HH11 ARG A 26 -14.878 9.623 -1.886 1.00 51.21 H new ATOM 0 HH12 ARG A 26 -13.938 10.346 -3.195 1.00 51.21 H new ATOM 0 HH21 ARG A 26 -13.863 7.401 -5.135 1.00 3.33 H new ATOM 0 HH22 ARG A 26 -13.366 9.092 -5.026 1.00 3.33 H new TER 311 ARG A 26 HETATM 312 CD CD A 100 0.612 -1.528 0.754 1.00 10.11 CD HETATM 313 CD CD A 120 -0.022 1.052 -0.826 1.00 34.23 CD