USER MOD reduce.3.24.130724 H: found=0, std=0, add=167, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 166 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 NoAdj-H: A 1 ALA H1 : A 1 ALA N : A 31 GLY C :(NH2R) USER MOD NoAdj-H: A 1 ALA H2 : A 1 ALA N : A 31 GLY C :(NH2R) USER MOD Single : A 1 ALA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot 180:sc=0.000369 USER MOD Single : A 22 THR OG1 : rot 85:sc= 1.24 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot -140:sc= -0.177 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -0.823 -6.484 -9.862 1.00 3.42 N ATOM 2 CA ALA A 1 -0.425 -5.140 -9.522 1.00 3.13 C ATOM 3 C ALA A 1 -1.596 -4.402 -8.909 1.00 14.41 C ATOM 4 O ALA A 1 -2.453 -3.849 -9.622 1.00 13.24 O ATOM 5 CB ALA A 1 0.119 -4.402 -10.738 1.00 0.14 C ATOM 0 H3 ALA A 1 -0.017 -6.989 -10.283 1.00 3.42 H new ATOM 0 HA ALA A 1 0.381 -5.187 -8.790 1.00 3.13 H new ATOM 0 HB1 ALA A 1 0.411 -3.392 -10.450 1.00 0.14 H new ATOM 0 HB2 ALA A 1 0.987 -4.933 -11.128 1.00 0.14 H new ATOM 0 HB3 ALA A 1 -0.651 -4.352 -11.508 1.00 0.14 H new ATOM 10 N GLY A 2 -1.669 -4.451 -7.616 1.00 60.45 N ATOM 11 CA GLY A 2 -2.739 -3.832 -6.905 1.00 72.11 C ATOM 12 C GLY A 2 -2.725 -4.265 -5.473 1.00 31.35 C ATOM 13 O GLY A 2 -3.494 -5.145 -5.064 1.00 4.33 O ATOM 0 H GLY A 2 -0.986 -4.923 -7.024 1.00 60.45 H new ATOM 0 HA2 GLY A 2 -2.647 -2.748 -6.966 1.00 72.11 H new ATOM 0 HA3 GLY A 2 -3.692 -4.097 -7.364 1.00 72.11 H new ATOM 17 N CYS A 3 -1.808 -3.703 -4.729 1.00 51.33 N ATOM 18 CA CYS A 3 -1.669 -3.986 -3.329 1.00 54.35 C ATOM 19 C CYS A 3 -2.794 -3.318 -2.537 1.00 71.42 C ATOM 20 O CYS A 3 -3.298 -2.256 -2.929 1.00 22.44 O ATOM 21 CB CYS A 3 -0.347 -3.472 -2.826 1.00 23.15 C ATOM 22 SG CYS A 3 1.119 -4.147 -3.605 1.00 14.12 S ATOM 0 H CYS A 3 -1.130 -3.029 -5.085 1.00 51.33 H new ATOM 0 HA CYS A 3 -1.720 -5.066 -3.192 1.00 54.35 H new ATOM 0 HB2 CYS A 3 -0.332 -2.389 -2.950 1.00 23.15 H new ATOM 0 HB3 CYS A 3 -0.288 -3.671 -1.756 1.00 23.15 H new ATOM 27 N ASP A 4 -3.134 -3.902 -1.418 1.00 11.24 N ATOM 28 CA ASP A 4 -4.220 -3.402 -0.582 1.00 61.55 C ATOM 29 C ASP A 4 -3.804 -3.429 0.883 1.00 14.44 C ATOM 30 O ASP A 4 -2.618 -3.695 1.193 1.00 41.42 O ATOM 31 CB ASP A 4 -5.491 -4.242 -0.782 1.00 55.31 C ATOM 32 CG ASP A 4 -5.370 -5.661 -0.279 1.00 13.45 C ATOM 33 OD1 ASP A 4 -4.802 -6.518 -0.995 1.00 32.10 O ATOM 34 OD2 ASP A 4 -5.852 -5.946 0.842 1.00 74.42 O ATOM 0 H ASP A 4 -2.674 -4.736 -1.052 1.00 11.24 H new ATOM 0 HA ASP A 4 -4.436 -2.374 -0.875 1.00 61.55 H new ATOM 0 HB2 ASP A 4 -6.321 -3.755 -0.271 1.00 55.31 H new ATOM 0 HB3 ASP A 4 -5.738 -4.263 -1.843 1.00 55.31 H new ATOM 39 N ASP A 5 -4.775 -3.190 1.774 1.00 34.40 N ATOM 40 CA ASP A 5 -4.566 -3.100 3.237 1.00 4.21 C ATOM 41 C ASP A 5 -4.039 -4.390 3.819 1.00 25.11 C ATOM 42 O ASP A 5 -3.290 -4.386 4.802 1.00 52.32 O ATOM 43 CB ASP A 5 -5.877 -2.702 3.938 1.00 22.22 C ATOM 44 CG ASP A 5 -5.787 -2.656 5.456 1.00 60.12 C ATOM 45 OD1 ASP A 5 -5.129 -1.735 6.003 1.00 55.21 O ATOM 46 OD2 ASP A 5 -6.389 -3.526 6.133 1.00 3.11 O ATOM 0 H ASP A 5 -5.748 -3.050 1.500 1.00 34.40 H new ATOM 0 HA ASP A 5 -3.812 -2.332 3.409 1.00 4.21 H new ATOM 0 HB2 ASP A 5 -6.187 -1.722 3.574 1.00 22.22 H new ATOM 0 HB3 ASP A 5 -6.656 -3.409 3.653 1.00 22.22 H new ATOM 51 N LYS A 6 -4.381 -5.496 3.201 1.00 14.51 N ATOM 52 CA LYS A 6 -3.933 -6.770 3.690 1.00 35.44 C ATOM 53 C LYS A 6 -2.517 -7.064 3.265 1.00 13.23 C ATOM 54 O LYS A 6 -1.922 -8.017 3.731 1.00 10.33 O ATOM 55 CB LYS A 6 -4.873 -7.915 3.287 1.00 10.52 C ATOM 56 CG LYS A 6 -6.287 -7.803 3.858 1.00 42.54 C ATOM 57 CD LYS A 6 -6.282 -7.625 5.379 1.00 5.31 C ATOM 58 CE LYS A 6 -5.562 -8.753 6.098 1.00 14.14 C ATOM 59 NZ LYS A 6 -5.488 -8.518 7.551 1.00 44.03 N ATOM 0 H LYS A 6 -4.964 -5.536 2.365 1.00 14.51 H new ATOM 0 HA LYS A 6 -3.952 -6.704 4.778 1.00 35.44 H new ATOM 0 HB2 LYS A 6 -4.935 -7.952 2.199 1.00 10.52 H new ATOM 0 HB3 LYS A 6 -4.436 -8.859 3.613 1.00 10.52 H new ATOM 0 HG2 LYS A 6 -6.798 -6.958 3.396 1.00 42.54 H new ATOM 0 HG3 LYS A 6 -6.854 -8.698 3.600 1.00 42.54 H new ATOM 0 HD2 LYS A 6 -5.805 -6.677 5.628 1.00 5.31 H new ATOM 0 HD3 LYS A 6 -7.310 -7.568 5.738 1.00 5.31 H new ATOM 0 HE2 LYS A 6 -6.079 -9.693 5.908 1.00 14.14 H new ATOM 0 HE3 LYS A 6 -4.555 -8.856 5.695 1.00 14.14 H new ATOM 0 HZ1 LYS A 6 -4.990 -9.310 8.006 1.00 44.03 H new ATOM 0 HZ2 LYS A 6 -4.972 -7.633 7.734 1.00 44.03 H new ATOM 0 HZ3 LYS A 6 -6.450 -8.445 7.940 1.00 44.03 H new ATOM 73 N CYS A 7 -1.957 -6.237 2.404 1.00 15.43 N ATOM 74 CA CYS A 7 -0.609 -6.493 1.955 1.00 30.13 C ATOM 75 C CYS A 7 0.418 -5.945 2.937 1.00 41.31 C ATOM 76 O CYS A 7 1.554 -6.405 2.987 1.00 63.34 O ATOM 77 CB CYS A 7 -0.326 -5.900 0.575 1.00 24.43 C ATOM 78 SG CYS A 7 1.144 -6.630 -0.115 1.00 44.24 S ATOM 0 H CYS A 7 -2.401 -5.406 2.013 1.00 15.43 H new ATOM 0 HA CYS A 7 -0.522 -7.578 1.893 1.00 30.13 H new ATOM 0 HB2 CYS A 7 -1.174 -6.077 -0.086 1.00 24.43 H new ATOM 0 HB3 CYS A 7 -0.203 -4.820 0.653 1.00 24.43 H new ATOM 83 N GLY A 8 0.038 -4.938 3.683 1.00 73.33 N ATOM 84 CA GLY A 8 1.002 -4.296 4.555 1.00 32.32 C ATOM 85 C GLY A 8 1.700 -3.189 3.802 1.00 50.11 C ATOM 86 O GLY A 8 2.695 -2.618 4.243 1.00 41.10 O ATOM 0 H GLY A 8 -0.905 -4.550 3.709 1.00 73.33 H new ATOM 0 HA2 GLY A 8 0.501 -3.892 5.435 1.00 32.32 H new ATOM 0 HA3 GLY A 8 1.730 -5.025 4.909 1.00 32.32 H new ATOM 90 N CYS A 9 1.180 -2.925 2.631 1.00 63.41 N ATOM 91 CA CYS A 9 1.628 -1.865 1.795 1.00 31.22 C ATOM 92 C CYS A 9 0.672 -0.710 1.941 1.00 1.04 C ATOM 93 O CYS A 9 -0.362 -0.848 2.585 1.00 70.45 O ATOM 94 CB CYS A 9 1.635 -2.320 0.353 1.00 11.12 C ATOM 95 SG CYS A 9 3.150 -3.092 -0.257 1.00 61.41 S ATOM 0 H CYS A 9 0.412 -3.463 2.230 1.00 63.41 H new ATOM 0 HA CYS A 9 2.636 -1.567 2.082 1.00 31.22 H new ATOM 0 HB2 CYS A 9 0.816 -3.027 0.217 1.00 11.12 H new ATOM 0 HB3 CYS A 9 1.418 -1.456 -0.276 1.00 11.12 H new ATOM 100 N ALA A 10 1.009 0.395 1.345 1.00 63.14 N ATOM 101 CA ALA A 10 0.148 1.560 1.340 1.00 30.31 C ATOM 102 C ALA A 10 -1.106 1.268 0.532 1.00 21.25 C ATOM 103 O ALA A 10 -1.109 0.348 -0.319 1.00 44.22 O ATOM 104 CB ALA A 10 0.885 2.725 0.740 1.00 71.23 C ATOM 0 H ALA A 10 1.889 0.523 0.845 1.00 63.14 H new ATOM 0 HA ALA A 10 -0.138 1.804 2.363 1.00 30.31 H new ATOM 0 HB1 ALA A 10 0.238 3.602 0.736 1.00 71.23 H new ATOM 0 HB2 ALA A 10 1.777 2.935 1.331 1.00 71.23 H new ATOM 0 HB3 ALA A 10 1.176 2.484 -0.282 1.00 71.23 H new ATOM 110 N VAL A 11 -2.154 2.022 0.792 1.00 41.40 N ATOM 111 CA VAL A 11 -3.423 1.844 0.121 1.00 23.30 C ATOM 112 C VAL A 11 -3.942 3.209 -0.348 1.00 24.35 C ATOM 113 O VAL A 11 -4.423 4.001 0.474 1.00 33.12 O ATOM 114 CB VAL A 11 -4.496 1.232 1.065 1.00 32.22 C ATOM 115 CG1 VAL A 11 -5.747 0.860 0.286 1.00 10.15 C ATOM 116 CG2 VAL A 11 -3.958 0.037 1.820 1.00 11.32 C ATOM 0 H VAL A 11 -2.149 2.778 1.477 1.00 41.40 H new ATOM 0 HA VAL A 11 -3.257 1.166 -0.716 1.00 23.30 H new ATOM 0 HB VAL A 11 -4.760 1.992 1.800 1.00 32.22 H new ATOM 0 HG11 VAL A 11 -6.485 0.434 0.965 1.00 10.15 H new ATOM 0 HG12 VAL A 11 -6.160 1.751 -0.186 1.00 10.15 H new ATOM 0 HG13 VAL A 11 -5.494 0.128 -0.481 1.00 10.15 H new ATOM 0 HG21 VAL A 11 -4.736 -0.364 2.469 1.00 11.32 H new ATOM 0 HG22 VAL A 11 -3.646 -0.730 1.112 1.00 11.32 H new ATOM 0 HG23 VAL A 11 -3.104 0.343 2.424 1.00 11.32 H new ATOM 126 N PRO A 12 -3.862 3.524 -1.646 1.00 53.51 N ATOM 127 CA PRO A 12 -3.299 2.643 -2.669 1.00 20.01 C ATOM 128 C PRO A 12 -1.782 2.662 -2.587 1.00 62.33 C ATOM 129 O PRO A 12 -1.194 3.589 -2.020 1.00 61.54 O ATOM 130 CB PRO A 12 -3.754 3.278 -4.001 1.00 55.54 C ATOM 131 CG PRO A 12 -4.676 4.394 -3.624 1.00 54.10 C ATOM 132 CD PRO A 12 -4.319 4.777 -2.222 1.00 63.42 C ATOM 0 HA PRO A 12 -3.621 1.607 -2.559 1.00 20.01 H new ATOM 0 HB2 PRO A 12 -2.901 3.650 -4.569 1.00 55.54 H new ATOM 0 HB3 PRO A 12 -4.261 2.547 -4.630 1.00 55.54 H new ATOM 0 HG2 PRO A 12 -4.559 5.241 -4.300 1.00 54.10 H new ATOM 0 HG3 PRO A 12 -5.717 4.077 -3.688 1.00 54.10 H new ATOM 0 HD2 PRO A 12 -3.541 5.540 -2.198 1.00 63.42 H new ATOM 0 HD3 PRO A 12 -5.177 5.180 -1.683 1.00 63.42 H new ATOM 140 N CYS A 13 -1.152 1.674 -3.123 1.00 1.23 N ATOM 141 CA CYS A 13 0.264 1.594 -3.033 1.00 64.12 C ATOM 142 C CYS A 13 0.877 2.407 -4.193 1.00 44.32 C ATOM 143 O CYS A 13 0.479 2.238 -5.348 1.00 33.11 O ATOM 144 CB CYS A 13 0.696 0.123 -2.996 1.00 12.44 C ATOM 145 SG CYS A 13 2.427 -0.137 -2.682 1.00 12.31 S ATOM 0 H CYS A 13 -1.597 0.908 -3.629 1.00 1.23 H new ATOM 0 HA CYS A 13 0.636 2.034 -2.108 1.00 64.12 H new ATOM 0 HB2 CYS A 13 0.120 -0.391 -2.227 1.00 12.44 H new ATOM 0 HB3 CYS A 13 0.440 -0.341 -3.949 1.00 12.44 H new ATOM 150 N PRO A 14 1.819 3.329 -3.892 1.00 73.52 N ATOM 151 CA PRO A 14 2.357 4.280 -4.881 1.00 31.21 C ATOM 152 C PRO A 14 3.597 3.779 -5.632 1.00 25.44 C ATOM 153 O PRO A 14 4.023 4.382 -6.628 1.00 63.01 O ATOM 154 CB PRO A 14 2.730 5.463 -3.993 1.00 70.12 C ATOM 155 CG PRO A 14 3.213 4.833 -2.722 1.00 31.25 C ATOM 156 CD PRO A 14 2.427 3.546 -2.553 1.00 72.35 C ATOM 0 HA PRO A 14 1.640 4.485 -5.676 1.00 31.21 H new ATOM 0 HB2 PRO A 14 3.505 6.077 -4.452 1.00 70.12 H new ATOM 0 HB3 PRO A 14 1.873 6.112 -3.815 1.00 70.12 H new ATOM 0 HG2 PRO A 14 4.283 4.630 -2.772 1.00 31.25 H new ATOM 0 HG3 PRO A 14 3.054 5.499 -1.874 1.00 31.25 H new ATOM 0 HD2 PRO A 14 3.073 2.716 -2.267 1.00 72.35 H new ATOM 0 HD3 PRO A 14 1.666 3.640 -1.778 1.00 72.35 H new ATOM 164 N GLY A 15 4.156 2.690 -5.174 1.00 32.44 N ATOM 165 CA GLY A 15 5.370 2.187 -5.754 1.00 41.44 C ATOM 166 C GLY A 15 6.561 2.700 -4.991 1.00 13.34 C ATOM 167 O GLY A 15 6.384 3.360 -3.963 1.00 5.35 O ATOM 0 H GLY A 15 3.789 2.135 -4.401 1.00 32.44 H new ATOM 0 HA2 GLY A 15 5.363 1.097 -5.742 1.00 41.44 H new ATOM 0 HA3 GLY A 15 5.438 2.494 -6.798 1.00 41.44 H new ATOM 171 N GLY A 16 7.750 2.388 -5.464 1.00 14.32 N ATOM 172 CA GLY A 16 8.978 2.849 -4.836 1.00 54.33 C ATOM 173 C GLY A 16 9.085 2.474 -3.366 1.00 3.35 C ATOM 174 O GLY A 16 8.951 1.292 -3.005 1.00 70.11 O ATOM 0 H GLY A 16 7.896 1.810 -6.292 1.00 14.32 H new ATOM 0 HA2 GLY A 16 9.830 2.431 -5.372 1.00 54.33 H new ATOM 0 HA3 GLY A 16 9.041 3.933 -4.932 1.00 54.33 H new ATOM 178 N THR A 17 9.255 3.476 -2.518 1.00 44.54 N ATOM 179 CA THR A 17 9.423 3.278 -1.092 1.00 32.21 C ATOM 180 C THR A 17 8.088 2.856 -0.454 1.00 31.24 C ATOM 181 O THR A 17 8.052 2.237 0.610 1.00 1.32 O ATOM 182 CB THR A 17 9.917 4.584 -0.446 1.00 34.02 C ATOM 183 OG1 THR A 17 10.941 5.161 -1.286 1.00 31.55 O ATOM 184 CG2 THR A 17 10.506 4.317 0.938 1.00 54.23 C ATOM 0 H THR A 17 9.280 4.455 -2.804 1.00 44.54 H new ATOM 0 HA THR A 17 10.157 2.490 -0.927 1.00 32.21 H new ATOM 0 HB THR A 17 9.073 5.266 -0.342 1.00 34.02 H new ATOM 0 HG1 THR A 17 11.262 5.995 -0.884 1.00 31.55 H new ATOM 0 HG21 THR A 17 10.848 5.255 1.375 1.00 54.23 H new ATOM 0 HG22 THR A 17 9.743 3.875 1.579 1.00 54.23 H new ATOM 0 HG23 THR A 17 11.347 3.630 0.849 1.00 54.23 H new ATOM 192 N GLY A 18 7.004 3.167 -1.129 1.00 23.21 N ATOM 193 CA GLY A 18 5.709 2.799 -0.652 1.00 23.34 C ATOM 194 C GLY A 18 5.391 1.367 -0.985 1.00 33.24 C ATOM 195 O GLY A 18 4.447 0.764 -0.427 1.00 71.52 O ATOM 0 H GLY A 18 7.004 3.676 -2.013 1.00 23.21 H new ATOM 0 HA2 GLY A 18 5.662 2.943 0.427 1.00 23.34 H new ATOM 0 HA3 GLY A 18 4.957 3.453 -1.093 1.00 23.34 H new ATOM 199 N CYS A 19 6.156 0.771 -1.882 1.00 32.41 N ATOM 200 CA CYS A 19 5.894 -0.573 -2.186 1.00 31.01 C ATOM 201 C CYS A 19 6.673 -1.475 -1.302 1.00 33.52 C ATOM 202 O CYS A 19 7.797 -1.842 -1.603 1.00 64.22 O ATOM 203 CB CYS A 19 6.090 -0.979 -3.640 1.00 12.02 C ATOM 204 SG CYS A 19 5.438 -2.643 -3.914 1.00 1.25 S ATOM 0 H CYS A 19 6.933 1.201 -2.384 1.00 32.41 H new ATOM 0 HA CYS A 19 4.825 -0.679 -2.004 1.00 31.01 H new ATOM 0 HB2 CYS A 19 5.584 -0.270 -4.295 1.00 12.02 H new ATOM 0 HB3 CYS A 19 7.149 -0.949 -3.894 1.00 12.02 H new ATOM 209 N ARG A 20 6.065 -1.828 -0.208 1.00 5.20 N ATOM 210 CA ARG A 20 6.591 -2.804 0.701 1.00 51.13 C ATOM 211 C ARG A 20 6.367 -4.198 0.110 1.00 44.33 C ATOM 212 O ARG A 20 5.374 -4.867 0.358 1.00 33.24 O ATOM 213 CB ARG A 20 5.985 -2.612 2.102 1.00 42.44 C ATOM 214 CG ARG A 20 6.377 -1.261 2.695 1.00 62.00 C ATOM 215 CD ARG A 20 5.652 -0.908 3.977 1.00 31.00 C ATOM 216 NE ARG A 20 6.134 0.390 4.490 1.00 62.00 N ATOM 217 CZ ARG A 20 5.624 1.074 5.520 1.00 41.12 C ATOM 218 NH1 ARG A 20 4.645 0.555 6.253 1.00 24.34 N ATOM 219 NH2 ARG A 20 6.130 2.263 5.836 1.00 64.34 N ATOM 0 H ARG A 20 5.169 -1.437 0.084 1.00 5.20 H new ATOM 0 HA ARG A 20 7.666 -2.679 0.831 1.00 51.13 H new ATOM 0 HB2 ARG A 20 4.899 -2.685 2.044 1.00 42.44 H new ATOM 0 HB3 ARG A 20 6.323 -3.412 2.760 1.00 42.44 H new ATOM 0 HG2 ARG A 20 7.450 -1.259 2.886 1.00 62.00 H new ATOM 0 HG3 ARG A 20 6.183 -0.483 1.956 1.00 62.00 H new ATOM 0 HD2 ARG A 20 4.578 -0.860 3.796 1.00 31.00 H new ATOM 0 HD3 ARG A 20 5.815 -1.686 4.723 1.00 31.00 H new ATOM 0 HE ARG A 20 6.934 0.805 4.012 1.00 62.00 H new ATOM 0 HH11 ARG A 20 4.278 -0.371 6.032 1.00 24.34 H new ATOM 0 HH12 ARG A 20 4.261 1.082 7.037 1.00 24.34 H new ATOM 0 HH21 ARG A 20 6.903 2.649 5.294 1.00 64.34 H new ATOM 0 HH22 ARG A 20 5.745 2.789 6.621 1.00 64.34 H new ATOM 233 N CYS A 21 7.138 -4.405 -0.905 1.00 25.01 N ATOM 234 CA CYS A 21 7.321 -5.664 -1.627 1.00 22.23 C ATOM 235 C CYS A 21 8.670 -5.628 -2.334 1.00 74.11 C ATOM 236 O CYS A 21 8.951 -6.453 -3.208 1.00 11.23 O ATOM 237 CB CYS A 21 6.235 -5.850 -2.698 1.00 14.21 C ATOM 238 SG CYS A 21 4.714 -6.690 -2.157 1.00 54.32 S ATOM 0 H CYS A 21 7.708 -3.656 -1.297 1.00 25.01 H new ATOM 0 HA CYS A 21 7.263 -6.483 -0.910 1.00 22.23 H new ATOM 0 HB2 CYS A 21 5.965 -4.868 -3.087 1.00 14.21 H new ATOM 0 HB3 CYS A 21 6.663 -6.415 -3.526 1.00 14.21 H new ATOM 243 N THR A 22 9.513 -4.704 -1.938 1.00 52.23 N ATOM 244 CA THR A 22 10.707 -4.448 -2.702 1.00 62.10 C ATOM 245 C THR A 22 11.990 -4.681 -1.885 1.00 14.45 C ATOM 246 O THR A 22 12.941 -5.289 -2.374 1.00 44.22 O ATOM 247 CB THR A 22 10.673 -2.992 -3.208 1.00 31.24 C ATOM 248 OG1 THR A 22 9.344 -2.677 -3.669 1.00 71.42 O ATOM 249 CG2 THR A 22 11.637 -2.786 -4.354 1.00 2.21 C ATOM 0 H THR A 22 9.397 -4.126 -1.105 1.00 52.23 H new ATOM 0 HA THR A 22 10.727 -5.149 -3.537 1.00 62.10 H new ATOM 0 HB THR A 22 10.962 -2.342 -2.382 1.00 31.24 H new ATOM 0 HG1 THR A 22 8.793 -2.394 -2.910 1.00 71.42 H new ATOM 0 HG21 THR A 22 11.589 -1.750 -4.688 1.00 2.21 H new ATOM 0 HG22 THR A 22 12.650 -3.014 -4.023 1.00 2.21 H new ATOM 0 HG23 THR A 22 11.368 -3.446 -5.179 1.00 2.21 H new ATOM 257 N SER A 23 11.997 -4.235 -0.654 1.00 3.15 N ATOM 258 CA SER A 23 13.200 -4.282 0.161 1.00 4.14 C ATOM 259 C SER A 23 13.309 -5.605 0.909 1.00 73.12 C ATOM 260 O SER A 23 14.395 -5.999 1.362 1.00 74.23 O ATOM 261 CB SER A 23 13.170 -3.125 1.141 1.00 73.52 C ATOM 262 OG SER A 23 12.849 -1.912 0.462 1.00 52.21 O ATOM 0 H SER A 23 11.184 -3.833 -0.187 1.00 3.15 H new ATOM 0 HA SER A 23 14.072 -4.200 -0.487 1.00 4.14 H new ATOM 0 HB2 SER A 23 12.434 -3.319 1.921 1.00 73.52 H new ATOM 0 HB3 SER A 23 14.138 -3.030 1.632 1.00 73.52 H new ATOM 0 HG SER A 23 12.831 -1.172 1.105 1.00 52.21 H new ATOM 268 N ALA A 24 12.205 -6.289 1.026 1.00 2.45 N ATOM 269 CA ALA A 24 12.165 -7.540 1.714 1.00 43.54 C ATOM 270 C ALA A 24 11.658 -8.604 0.782 1.00 2.23 C ATOM 271 O ALA A 24 11.077 -8.291 -0.265 1.00 65.44 O ATOM 272 CB ALA A 24 11.273 -7.436 2.936 1.00 1.03 C ATOM 0 H ALA A 24 11.308 -5.990 0.644 1.00 2.45 H new ATOM 0 HA ALA A 24 13.169 -7.804 2.045 1.00 43.54 H new ATOM 0 HB1 ALA A 24 11.250 -8.396 3.453 1.00 1.03 H new ATOM 0 HB2 ALA A 24 11.664 -6.672 3.608 1.00 1.03 H new ATOM 0 HB3 ALA A 24 10.263 -7.166 2.627 1.00 1.03 H new ATOM 278 N ARG A 25 11.891 -9.843 1.132 1.00 43.31 N ATOM 279 CA ARG A 25 11.406 -10.948 0.352 1.00 54.43 C ATOM 280 C ARG A 25 9.956 -11.210 0.628 1.00 60.42 C ATOM 281 O ARG A 25 9.591 -11.962 1.540 1.00 30.34 O ATOM 282 CB ARG A 25 12.254 -12.204 0.526 1.00 1.42 C ATOM 283 CG ARG A 25 13.586 -12.147 -0.187 1.00 33.44 C ATOM 284 CD ARG A 25 13.370 -12.014 -1.684 1.00 72.21 C ATOM 285 NE ARG A 25 14.607 -12.029 -2.444 1.00 20.32 N ATOM 286 CZ ARG A 25 14.675 -11.934 -3.773 1.00 62.04 C ATOM 287 NH1 ARG A 25 13.558 -11.869 -4.501 1.00 44.05 N ATOM 288 NH2 ARG A 25 15.857 -11.911 -4.377 1.00 71.41 N ATOM 0 H ARG A 25 12.420 -10.112 1.962 1.00 43.31 H new ATOM 0 HA ARG A 25 11.498 -10.663 -0.696 1.00 54.43 H new ATOM 0 HB2 ARG A 25 12.429 -12.368 1.589 1.00 1.42 H new ATOM 0 HB3 ARG A 25 11.693 -13.063 0.159 1.00 1.42 H new ATOM 0 HG2 ARG A 25 14.169 -11.302 0.181 1.00 33.44 H new ATOM 0 HG3 ARG A 25 14.161 -13.048 0.027 1.00 33.44 H new ATOM 0 HD2 ARG A 25 12.731 -12.828 -2.026 1.00 72.21 H new ATOM 0 HD3 ARG A 25 12.838 -11.085 -1.887 1.00 72.21 H new ATOM 0 HE ARG A 25 15.482 -12.118 -1.928 1.00 20.32 H new ATOM 0 HH11 ARG A 25 12.648 -11.892 -4.041 1.00 44.05 H new ATOM 0 HH12 ARG A 25 13.615 -11.796 -5.517 1.00 44.05 H new ATOM 0 HH21 ARG A 25 16.713 -11.966 -3.825 1.00 71.41 H new ATOM 0 HH22 ARG A 25 15.909 -11.838 -5.393 1.00 71.41 H new ATOM 302 N SER A 26 9.138 -10.562 -0.143 1.00 71.34 N ATOM 303 CA SER A 26 7.718 -10.653 -0.032 1.00 53.44 C ATOM 304 C SER A 26 7.183 -11.667 -1.044 1.00 70.32 C ATOM 305 O SER A 26 5.993 -11.707 -1.341 1.00 40.31 O ATOM 306 CB SER A 26 7.144 -9.266 -0.275 1.00 2.13 C ATOM 307 OG SER A 26 7.793 -8.327 0.584 1.00 43.34 O ATOM 0 H SER A 26 9.450 -9.938 -0.887 1.00 71.34 H new ATOM 0 HA SER A 26 7.423 -10.998 0.959 1.00 53.44 H new ATOM 0 HB2 SER A 26 7.285 -8.980 -1.317 1.00 2.13 H new ATOM 0 HB3 SER A 26 6.070 -9.266 -0.087 1.00 2.13 H new ATOM 0 HG SER A 26 7.134 -7.688 0.927 1.00 43.34 H new ATOM 313 N GLY A 27 8.080 -12.501 -1.550 1.00 22.42 N ATOM 314 CA GLY A 27 7.716 -13.528 -2.487 1.00 22.35 C ATOM 315 C GLY A 27 7.487 -12.978 -3.864 1.00 75.54 C ATOM 316 O GLY A 27 8.423 -12.841 -4.653 1.00 20.42 O ATOM 0 H GLY A 27 9.073 -12.477 -1.318 1.00 22.42 H new ATOM 0 HA2 GLY A 27 8.504 -14.281 -2.524 1.00 22.35 H new ATOM 0 HA3 GLY A 27 6.812 -14.029 -2.142 1.00 22.35 H new ATOM 320 N GLY A 28 6.268 -12.637 -4.129 1.00 64.30 N ATOM 321 CA GLY A 28 5.891 -12.099 -5.385 1.00 24.31 C ATOM 322 C GLY A 28 4.485 -11.611 -5.311 1.00 45.30 C ATOM 323 O GLY A 28 3.583 -12.365 -4.928 1.00 73.14 O ATOM 0 H GLY A 28 5.498 -12.728 -3.466 1.00 64.30 H new ATOM 0 HA2 GLY A 28 6.558 -11.281 -5.658 1.00 24.31 H new ATOM 0 HA3 GLY A 28 5.984 -12.859 -6.161 1.00 24.31 H new ATOM 327 N ALA A 29 4.287 -10.371 -5.614 1.00 71.51 N ATOM 328 CA ALA A 29 2.976 -9.795 -5.579 1.00 5.03 C ATOM 329 C ALA A 29 2.235 -10.153 -6.840 1.00 3.45 C ATOM 330 O ALA A 29 2.507 -9.597 -7.917 1.00 74.40 O ATOM 331 CB ALA A 29 3.057 -8.298 -5.410 1.00 15.51 C ATOM 0 H ALA A 29 5.026 -9.726 -5.893 1.00 71.51 H new ATOM 0 HA ALA A 29 2.432 -10.197 -4.724 1.00 5.03 H new ATOM 0 HB1 ALA A 29 2.051 -7.880 -5.386 1.00 15.51 H new ATOM 0 HB2 ALA A 29 3.570 -8.064 -4.477 1.00 15.51 H new ATOM 0 HB3 ALA A 29 3.609 -7.867 -6.245 1.00 15.51 H new ATOM 337 N ALA A 30 1.363 -11.122 -6.725 1.00 1.01 N ATOM 338 CA ALA A 30 0.574 -11.579 -7.836 1.00 54.23 C ATOM 339 C ALA A 30 -0.530 -10.585 -8.108 1.00 62.33 C ATOM 340 O ALA A 30 -1.502 -10.506 -7.350 1.00 3.21 O ATOM 341 CB ALA A 30 0.002 -12.951 -7.540 1.00 2.54 C ATOM 0 H ALA A 30 1.181 -11.618 -5.852 1.00 1.01 H new ATOM 0 HA ALA A 30 1.203 -11.659 -8.722 1.00 54.23 H new ATOM 0 HB1 ALA A 30 -0.594 -13.287 -8.388 1.00 2.54 H new ATOM 0 HB2 ALA A 30 0.816 -13.655 -7.366 1.00 2.54 H new ATOM 0 HB3 ALA A 30 -0.628 -12.899 -6.652 1.00 2.54 H new ATOM 347 N GLY A 31 -0.369 -9.811 -9.142 1.00 50.20 N ATOM 348 CA GLY A 31 -1.337 -8.796 -9.452 1.00 75.32 C ATOM 349 C GLY A 31 -0.878 -7.442 -8.963 1.00 64.15 C ATOM 350 O GLY A 31 -0.535 -7.279 -7.780 1.00 55.11 O ATOM 0 H GLY A 31 0.421 -9.862 -9.785 1.00 50.20 H new ATOM 0 HA2 GLY A 31 -1.500 -8.761 -10.529 1.00 75.32 H new ATOM 0 HA3 GLY A 31 -2.293 -9.048 -8.992 1.00 75.32 H new TER 354 GLY A 31 HETATM 355 CD CD A 100 3.041 -2.642 -2.757 1.00 62.34 CD HETATM 356 CD CD A 101 2.563 -5.132 -1.678 1.00 20.44 CD