USER MOD reduce.3.24.130724 H: found=0, std=0, add=167, rem=0, adj=5 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+ 159:sc= 1.02 (180deg=0.0831) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.103 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0.0472 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 3.742 -4.959 -7.945 1.00 34.31 N ATOM 2 CA ALA A 1 2.538 -5.711 -8.011 1.00 73.42 C ATOM 3 C ALA A 1 1.504 -5.030 -7.169 1.00 13.33 C ATOM 4 O ALA A 1 1.851 -4.251 -6.268 1.00 42.14 O ATOM 5 CB ALA A 1 2.757 -7.143 -7.539 1.00 32.22 C ATOM 0 H3 ALA A 1 4.471 -5.420 -8.526 1.00 34.31 H new ATOM 0 HA ALA A 1 2.200 -5.761 -9.046 1.00 73.42 H new ATOM 0 HB1 ALA A 1 1.819 -7.694 -7.601 1.00 32.22 H new ATOM 0 HB2 ALA A 1 3.503 -7.625 -8.171 1.00 32.22 H new ATOM 0 HB3 ALA A 1 3.107 -7.136 -6.507 1.00 32.22 H new ATOM 10 N GLY A 2 0.261 -5.300 -7.475 1.00 73.32 N ATOM 11 CA GLY A 2 -0.855 -4.738 -6.754 1.00 51.01 C ATOM 12 C GLY A 2 -0.823 -5.082 -5.283 1.00 73.21 C ATOM 13 O GLY A 2 -0.336 -6.161 -4.881 1.00 24.21 O ATOM 0 H GLY A 2 -0.009 -5.921 -8.238 1.00 73.32 H new ATOM 0 HA2 GLY A 2 -0.851 -3.654 -6.871 1.00 51.01 H new ATOM 0 HA3 GLY A 2 -1.786 -5.102 -7.189 1.00 51.01 H new ATOM 17 N CYS A 3 -1.317 -4.188 -4.479 1.00 62.13 N ATOM 18 CA CYS A 3 -1.285 -4.338 -3.072 1.00 4.43 C ATOM 19 C CYS A 3 -2.629 -3.935 -2.476 1.00 0.22 C ATOM 20 O CYS A 3 -3.465 -3.356 -3.168 1.00 44.25 O ATOM 21 CB CYS A 3 -0.161 -3.479 -2.538 1.00 75.42 C ATOM 22 SG CYS A 3 1.446 -3.949 -3.190 1.00 63.03 S ATOM 0 H CYS A 3 -1.758 -3.325 -4.796 1.00 62.13 H new ATOM 0 HA CYS A 3 -1.107 -5.377 -2.795 1.00 4.43 H new ATOM 0 HB2 CYS A 3 -0.358 -2.436 -2.786 1.00 75.42 H new ATOM 0 HB3 CYS A 3 -0.141 -3.549 -1.450 1.00 75.42 H new ATOM 27 N ASP A 4 -2.831 -4.260 -1.225 1.00 42.31 N ATOM 28 CA ASP A 4 -4.060 -3.955 -0.515 1.00 30.20 C ATOM 29 C ASP A 4 -3.716 -3.672 0.939 1.00 22.24 C ATOM 30 O ASP A 4 -2.515 -3.581 1.289 1.00 2.05 O ATOM 31 CB ASP A 4 -5.050 -5.132 -0.603 1.00 33.42 C ATOM 32 CG ASP A 4 -4.572 -6.354 0.139 1.00 21.42 C ATOM 33 OD1 ASP A 4 -3.699 -7.073 -0.378 1.00 72.11 O ATOM 34 OD2 ASP A 4 -5.056 -6.609 1.248 1.00 52.41 O ATOM 0 H ASP A 4 -2.140 -4.751 -0.657 1.00 42.31 H new ATOM 0 HA ASP A 4 -4.535 -3.085 -0.968 1.00 30.20 H new ATOM 0 HB2 ASP A 4 -6.014 -4.821 -0.199 1.00 33.42 H new ATOM 0 HB3 ASP A 4 -5.211 -5.388 -1.650 1.00 33.42 H new ATOM 39 N ASP A 5 -4.731 -3.604 1.785 1.00 53.24 N ATOM 40 CA ASP A 5 -4.578 -3.221 3.187 1.00 4.02 C ATOM 41 C ASP A 5 -3.956 -4.326 4.007 1.00 5.45 C ATOM 42 O ASP A 5 -3.229 -4.059 4.967 1.00 22.33 O ATOM 43 CB ASP A 5 -5.933 -2.815 3.807 1.00 23.22 C ATOM 44 CG ASP A 5 -6.873 -3.985 4.074 1.00 41.34 C ATOM 45 OD1 ASP A 5 -7.352 -4.628 3.109 1.00 20.22 O ATOM 46 OD2 ASP A 5 -7.176 -4.265 5.263 1.00 20.24 O ATOM 0 H ASP A 5 -5.693 -3.814 1.520 1.00 53.24 H new ATOM 0 HA ASP A 5 -3.908 -2.362 3.205 1.00 4.02 H new ATOM 0 HB2 ASP A 5 -5.748 -2.290 4.744 1.00 23.22 H new ATOM 0 HB3 ASP A 5 -6.429 -2.110 3.140 1.00 23.22 H new ATOM 51 N LYS A 6 -4.189 -5.555 3.613 1.00 63.52 N ATOM 52 CA LYS A 6 -3.708 -6.695 4.362 1.00 41.44 C ATOM 53 C LYS A 6 -2.356 -7.095 3.869 1.00 21.42 C ATOM 54 O LYS A 6 -1.716 -7.982 4.430 1.00 20.14 O ATOM 55 CB LYS A 6 -4.664 -7.845 4.211 1.00 34.13 C ATOM 56 CG LYS A 6 -6.072 -7.456 4.531 1.00 45.01 C ATOM 57 CD LYS A 6 -7.009 -8.563 4.238 1.00 53.32 C ATOM 58 CE LYS A 6 -8.426 -8.046 4.154 1.00 15.32 C ATOM 59 NZ LYS A 6 -8.582 -7.061 3.052 1.00 0.11 N ATOM 0 H LYS A 6 -4.713 -5.794 2.771 1.00 63.52 H new ATOM 0 HA LYS A 6 -3.638 -6.423 5.415 1.00 41.44 H new ATOM 0 HB2 LYS A 6 -4.617 -8.223 3.190 1.00 34.13 H new ATOM 0 HB3 LYS A 6 -4.356 -8.659 4.867 1.00 34.13 H new ATOM 0 HG2 LYS A 6 -6.147 -7.181 5.583 1.00 45.01 H new ATOM 0 HG3 LYS A 6 -6.351 -6.576 3.951 1.00 45.01 H new ATOM 0 HD2 LYS A 6 -6.734 -9.042 3.298 1.00 53.32 H new ATOM 0 HD3 LYS A 6 -6.938 -9.323 5.016 1.00 53.32 H new ATOM 0 HE2 LYS A 6 -9.110 -8.880 3.997 1.00 15.32 H new ATOM 0 HE3 LYS A 6 -8.702 -7.581 5.101 1.00 15.32 H new ATOM 0 HZ1 LYS A 6 -9.585 -6.994 2.786 1.00 0.11 H new ATOM 0 HZ2 LYS A 6 -8.244 -6.130 3.368 1.00 0.11 H new ATOM 0 HZ3 LYS A 6 -8.026 -7.370 2.229 1.00 0.11 H new ATOM 73 N CYS A 7 -1.914 -6.429 2.801 1.00 53.14 N ATOM 74 CA CYS A 7 -0.617 -6.697 2.231 1.00 24.31 C ATOM 75 C CYS A 7 0.439 -6.253 3.208 1.00 21.12 C ATOM 76 O CYS A 7 1.516 -6.820 3.275 1.00 3.01 O ATOM 77 CB CYS A 7 -0.398 -5.948 0.896 1.00 42.33 C ATOM 78 SG CYS A 7 0.911 -6.690 -0.078 1.00 63.25 S ATOM 0 H CYS A 7 -2.445 -5.702 2.322 1.00 53.14 H new ATOM 0 HA CYS A 7 -0.554 -7.767 2.031 1.00 24.31 H new ATOM 0 HB2 CYS A 7 -1.324 -5.951 0.322 1.00 42.33 H new ATOM 0 HB3 CYS A 7 -0.153 -4.906 1.100 1.00 42.33 H new ATOM 83 N GLY A 8 0.116 -5.217 3.955 1.00 20.15 N ATOM 84 CA GLY A 8 1.062 -4.657 4.878 1.00 53.05 C ATOM 85 C GLY A 8 1.670 -3.427 4.285 1.00 21.34 C ATOM 86 O GLY A 8 2.520 -2.778 4.879 1.00 33.41 O ATOM 0 H GLY A 8 -0.792 -4.753 3.936 1.00 20.15 H new ATOM 0 HA2 GLY A 8 0.568 -4.414 5.819 1.00 53.05 H new ATOM 0 HA3 GLY A 8 1.839 -5.386 5.105 1.00 53.05 H new ATOM 90 N CYS A 9 1.217 -3.108 3.091 1.00 60.20 N ATOM 91 CA CYS A 9 1.648 -1.947 2.391 1.00 54.43 C ATOM 92 C CYS A 9 0.695 -0.797 2.625 1.00 22.41 C ATOM 93 O CYS A 9 -0.355 -0.971 3.236 1.00 5.15 O ATOM 94 CB CYS A 9 1.714 -2.237 0.914 1.00 41.42 C ATOM 95 SG CYS A 9 3.231 -2.982 0.338 1.00 74.04 S ATOM 0 H CYS A 9 0.529 -3.665 2.584 1.00 60.20 H new ATOM 0 HA CYS A 9 2.636 -1.672 2.761 1.00 54.43 H new ATOM 0 HB2 CYS A 9 0.886 -2.896 0.655 1.00 41.42 H new ATOM 0 HB3 CYS A 9 1.560 -1.304 0.372 1.00 41.42 H new ATOM 100 N ALA A 10 1.076 0.358 2.122 1.00 2.50 N ATOM 101 CA ALA A 10 0.248 1.534 2.167 1.00 32.54 C ATOM 102 C ALA A 10 -0.938 1.338 1.238 1.00 21.44 C ATOM 103 O ALA A 10 -0.873 0.501 0.321 1.00 33.13 O ATOM 104 CB ALA A 10 1.063 2.733 1.728 1.00 31.14 C ATOM 0 H ALA A 10 1.978 0.503 1.668 1.00 2.50 H new ATOM 0 HA ALA A 10 -0.114 1.702 3.181 1.00 32.54 H new ATOM 0 HB1 ALA A 10 0.441 3.627 1.760 1.00 31.14 H new ATOM 0 HB2 ALA A 10 1.914 2.859 2.397 1.00 31.14 H new ATOM 0 HB3 ALA A 10 1.421 2.577 0.711 1.00 31.14 H new ATOM 110 N VAL A 11 -2.003 2.068 1.475 1.00 11.01 N ATOM 111 CA VAL A 11 -3.201 1.968 0.670 1.00 12.12 C ATOM 112 C VAL A 11 -3.701 3.383 0.342 1.00 43.14 C ATOM 113 O VAL A 11 -4.170 4.098 1.241 1.00 55.34 O ATOM 114 CB VAL A 11 -4.342 1.197 1.404 1.00 1.24 C ATOM 115 CG1 VAL A 11 -5.539 0.980 0.483 1.00 42.34 C ATOM 116 CG2 VAL A 11 -3.854 -0.131 1.960 1.00 54.00 C ATOM 0 H VAL A 11 -2.065 2.749 2.232 1.00 11.01 H new ATOM 0 HA VAL A 11 -2.947 1.416 -0.235 1.00 12.12 H new ATOM 0 HB VAL A 11 -4.659 1.815 2.244 1.00 1.24 H new ATOM 0 HG11 VAL A 11 -6.319 0.440 1.021 1.00 42.34 H new ATOM 0 HG12 VAL A 11 -5.926 1.945 0.155 1.00 42.34 H new ATOM 0 HG13 VAL A 11 -5.229 0.399 -0.386 1.00 42.34 H new ATOM 0 HG21 VAL A 11 -4.676 -0.639 2.464 1.00 54.00 H new ATOM 0 HG22 VAL A 11 -3.488 -0.754 1.144 1.00 54.00 H new ATOM 0 HG23 VAL A 11 -3.047 0.047 2.671 1.00 54.00 H new ATOM 126 N PRO A 12 -3.615 3.818 -0.929 1.00 30.13 N ATOM 127 CA PRO A 12 -3.069 3.014 -2.019 1.00 43.14 C ATOM 128 C PRO A 12 -1.545 3.012 -1.978 1.00 20.21 C ATOM 129 O PRO A 12 -0.919 4.002 -1.587 1.00 35.51 O ATOM 130 CB PRO A 12 -3.559 3.742 -3.271 1.00 14.31 C ATOM 131 CG PRO A 12 -3.683 5.166 -2.857 1.00 45.53 C ATOM 132 CD PRO A 12 -4.055 5.151 -1.399 1.00 21.00 C ATOM 0 HA PRO A 12 -3.380 1.970 -1.973 1.00 43.14 H new ATOM 0 HB2 PRO A 12 -2.855 3.629 -4.095 1.00 14.31 H new ATOM 0 HB3 PRO A 12 -4.515 3.344 -3.612 1.00 14.31 H new ATOM 0 HG2 PRO A 12 -2.745 5.699 -3.014 1.00 45.53 H new ATOM 0 HG3 PRO A 12 -4.443 5.678 -3.447 1.00 45.53 H new ATOM 0 HD2 PRO A 12 -3.557 5.951 -0.852 1.00 21.00 H new ATOM 0 HD3 PRO A 12 -5.127 5.289 -1.259 1.00 21.00 H new ATOM 140 N CYS A 13 -0.963 1.917 -2.325 1.00 23.12 N ATOM 141 CA CYS A 13 0.452 1.807 -2.326 1.00 64.42 C ATOM 142 C CYS A 13 0.996 2.533 -3.563 1.00 62.10 C ATOM 143 O CYS A 13 0.465 2.345 -4.676 1.00 41.35 O ATOM 144 CB CYS A 13 0.869 0.327 -2.284 1.00 24.31 C ATOM 145 SG CYS A 13 2.612 0.073 -2.026 1.00 20.04 S ATOM 0 H CYS A 13 -1.456 1.073 -2.616 1.00 23.12 H new ATOM 0 HA CYS A 13 0.876 2.276 -1.438 1.00 64.42 H new ATOM 0 HB2 CYS A 13 0.318 -0.173 -1.488 1.00 24.31 H new ATOM 0 HB3 CYS A 13 0.578 -0.149 -3.220 1.00 24.31 H new ATOM 150 N PRO A 14 2.010 3.410 -3.387 1.00 64.20 N ATOM 151 CA PRO A 14 2.580 4.197 -4.492 1.00 11.53 C ATOM 152 C PRO A 14 3.194 3.312 -5.567 1.00 34.10 C ATOM 153 O PRO A 14 3.041 3.566 -6.753 1.00 41.32 O ATOM 154 CB PRO A 14 3.653 5.054 -3.818 1.00 0.32 C ATOM 155 CG PRO A 14 3.292 5.055 -2.373 1.00 13.23 C ATOM 156 CD PRO A 14 2.671 3.724 -2.105 1.00 63.42 C ATOM 0 HA PRO A 14 1.820 4.786 -5.006 1.00 11.53 H new ATOM 0 HB2 PRO A 14 4.648 4.638 -3.976 1.00 0.32 H new ATOM 0 HB3 PRO A 14 3.663 6.066 -4.223 1.00 0.32 H new ATOM 0 HG2 PRO A 14 4.174 5.207 -1.750 1.00 13.23 H new ATOM 0 HG3 PRO A 14 2.597 5.863 -2.145 1.00 13.23 H new ATOM 0 HD2 PRO A 14 3.417 2.975 -1.840 1.00 63.42 H new ATOM 0 HD3 PRO A 14 1.958 3.768 -1.282 1.00 63.42 H new ATOM 164 N GLY A 15 3.869 2.266 -5.145 1.00 21.03 N ATOM 165 CA GLY A 15 4.445 1.340 -6.096 1.00 45.10 C ATOM 166 C GLY A 15 5.935 1.161 -5.933 1.00 53.01 C ATOM 167 O GLY A 15 6.439 0.030 -5.957 1.00 34.44 O ATOM 0 H GLY A 15 4.032 2.037 -4.165 1.00 21.03 H new ATOM 0 HA2 GLY A 15 3.957 0.371 -5.990 1.00 45.10 H new ATOM 0 HA3 GLY A 15 4.237 1.693 -7.106 1.00 45.10 H new ATOM 171 N GLY A 16 6.641 2.251 -5.790 1.00 52.42 N ATOM 172 CA GLY A 16 8.069 2.185 -5.587 1.00 23.33 C ATOM 173 C GLY A 16 8.406 2.551 -4.176 1.00 3.02 C ATOM 174 O GLY A 16 8.534 1.675 -3.296 1.00 30.32 O ATOM 0 H GLY A 16 6.254 3.195 -5.810 1.00 52.42 H new ATOM 0 HA2 GLY A 16 8.429 1.180 -5.806 1.00 23.33 H new ATOM 0 HA3 GLY A 16 8.574 2.862 -6.277 1.00 23.33 H new ATOM 178 N THR A 17 8.518 3.834 -3.931 1.00 33.25 N ATOM 179 CA THR A 17 8.721 4.324 -2.604 1.00 12.03 C ATOM 180 C THR A 17 7.440 4.030 -1.826 1.00 70.33 C ATOM 181 O THR A 17 6.348 4.244 -2.333 1.00 22.25 O ATOM 182 CB THR A 17 8.971 5.840 -2.625 1.00 43.42 C ATOM 183 OG1 THR A 17 10.003 6.138 -3.587 1.00 24.04 O ATOM 184 CG2 THR A 17 9.412 6.340 -1.251 1.00 74.52 C ATOM 0 H THR A 17 8.470 4.559 -4.647 1.00 33.25 H new ATOM 0 HA THR A 17 9.587 3.846 -2.146 1.00 12.03 H new ATOM 0 HB THR A 17 8.041 6.340 -2.897 1.00 43.42 H new ATOM 0 HG1 THR A 17 10.164 7.104 -3.605 1.00 24.04 H new ATOM 0 HG21 THR A 17 9.582 7.416 -1.293 1.00 74.52 H new ATOM 0 HG22 THR A 17 8.634 6.124 -0.518 1.00 74.52 H new ATOM 0 HG23 THR A 17 10.334 5.838 -0.960 1.00 74.52 H new ATOM 192 N GLY A 18 7.568 3.464 -0.665 1.00 42.24 N ATOM 193 CA GLY A 18 6.408 3.118 0.101 1.00 4.33 C ATOM 194 C GLY A 18 5.963 1.707 -0.188 1.00 73.14 C ATOM 195 O GLY A 18 5.069 1.155 0.487 1.00 3.52 O ATOM 0 H GLY A 18 8.460 3.232 -0.228 1.00 42.24 H new ATOM 0 HA2 GLY A 18 6.627 3.222 1.164 1.00 4.33 H new ATOM 0 HA3 GLY A 18 5.598 3.811 -0.127 1.00 4.33 H new ATOM 199 N CYS A 19 6.550 1.084 -1.195 1.00 14.52 N ATOM 200 CA CYS A 19 6.201 -0.259 -1.458 1.00 14.13 C ATOM 201 C CYS A 19 7.002 -1.187 -0.612 1.00 65.51 C ATOM 202 O CYS A 19 8.091 -1.609 -0.979 1.00 22.31 O ATOM 203 CB CYS A 19 6.303 -0.687 -2.915 1.00 4.10 C ATOM 204 SG CYS A 19 5.695 -2.377 -3.138 1.00 52.24 S ATOM 0 H CYS A 19 7.249 1.491 -1.816 1.00 14.52 H new ATOM 0 HA CYS A 19 5.142 -0.317 -1.206 1.00 14.13 H new ATOM 0 HB2 CYS A 19 5.727 -0.004 -3.540 1.00 4.10 H new ATOM 0 HB3 CYS A 19 7.340 -0.623 -3.245 1.00 4.10 H new ATOM 209 N ARG A 20 6.472 -1.485 0.529 1.00 52.53 N ATOM 210 CA ARG A 20 7.031 -2.473 1.380 1.00 2.01 C ATOM 211 C ARG A 20 6.699 -3.874 0.883 1.00 53.25 C ATOM 212 O ARG A 20 5.753 -4.521 1.288 1.00 63.12 O ATOM 213 CB ARG A 20 6.754 -2.201 2.858 1.00 44.21 C ATOM 214 CG ARG A 20 5.345 -1.778 3.188 1.00 60.31 C ATOM 215 CD ARG A 20 5.272 -1.226 4.597 1.00 52.01 C ATOM 216 NE ARG A 20 6.153 -0.055 4.782 1.00 42.13 N ATOM 217 CZ ARG A 20 5.791 1.137 5.299 1.00 64.24 C ATOM 218 NH1 ARG A 20 4.528 1.369 5.675 1.00 53.34 N ATOM 219 NH2 ARG A 20 6.704 2.094 5.444 1.00 43.30 N ATOM 0 H ARG A 20 5.630 -1.042 0.897 1.00 52.53 H new ATOM 0 HA ARG A 20 8.118 -2.411 1.324 1.00 2.01 H new ATOM 0 HB2 ARG A 20 6.986 -3.103 3.425 1.00 44.21 H new ATOM 0 HB3 ARG A 20 7.438 -1.424 3.201 1.00 44.21 H new ATOM 0 HG2 ARG A 20 5.010 -1.022 2.477 1.00 60.31 H new ATOM 0 HG3 ARG A 20 4.671 -2.629 3.089 1.00 60.31 H new ATOM 0 HD2 ARG A 20 4.243 -0.944 4.823 1.00 52.01 H new ATOM 0 HD3 ARG A 20 5.552 -2.005 5.306 1.00 52.01 H new ATOM 0 HE ARG A 20 7.125 -0.157 4.492 1.00 42.13 H new ATOM 0 HH11 ARG A 20 3.823 0.639 5.572 1.00 53.34 H new ATOM 0 HH12 ARG A 20 4.270 2.276 6.064 1.00 53.34 H new ATOM 0 HH21 ARG A 20 7.670 1.924 5.165 1.00 43.30 H new ATOM 0 HH22 ARG A 20 6.438 2.998 5.834 1.00 43.30 H new ATOM 233 N CYS A 21 7.344 -4.136 -0.205 1.00 25.50 N ATOM 234 CA CYS A 21 7.451 -5.415 -0.898 1.00 50.20 C ATOM 235 C CYS A 21 8.837 -5.450 -1.472 1.00 52.10 C ATOM 236 O CYS A 21 9.602 -6.384 -1.243 1.00 22.30 O ATOM 237 CB CYS A 21 6.461 -5.553 -2.062 1.00 33.00 C ATOM 238 SG CYS A 21 4.954 -6.524 -1.734 1.00 64.52 S ATOM 0 H CYS A 21 7.864 -3.405 -0.691 1.00 25.50 H new ATOM 0 HA CYS A 21 7.235 -6.220 -0.196 1.00 50.20 H new ATOM 0 HB2 CYS A 21 6.161 -4.553 -2.376 1.00 33.00 H new ATOM 0 HB3 CYS A 21 6.984 -6.008 -2.903 1.00 33.00 H new ATOM 243 N THR A 22 9.149 -4.380 -2.187 1.00 32.12 N ATOM 244 CA THR A 22 10.405 -4.150 -2.816 1.00 73.34 C ATOM 245 C THR A 22 11.518 -4.151 -1.771 1.00 5.41 C ATOM 246 O THR A 22 11.666 -3.181 -1.012 1.00 33.31 O ATOM 247 CB THR A 22 10.325 -2.770 -3.466 1.00 44.54 C ATOM 248 OG1 THR A 22 9.036 -2.653 -4.090 1.00 51.33 O ATOM 249 CG2 THR A 22 11.413 -2.580 -4.508 1.00 21.14 C ATOM 0 H THR A 22 8.487 -3.620 -2.342 1.00 32.12 H new ATOM 0 HA THR A 22 10.621 -4.926 -3.550 1.00 73.34 H new ATOM 0 HB THR A 22 10.466 -2.005 -2.703 1.00 44.54 H new ATOM 0 HG1 THR A 22 8.957 -1.773 -4.515 1.00 51.33 H new ATOM 0 HG21 THR A 22 11.325 -1.587 -4.949 1.00 21.14 H new ATOM 0 HG22 THR A 22 12.390 -2.682 -4.036 1.00 21.14 H new ATOM 0 HG23 THR A 22 11.306 -3.334 -5.288 1.00 21.14 H new ATOM 257 N SER A 23 12.207 -5.284 -1.663 1.00 73.30 N ATOM 258 CA SER A 23 13.330 -5.473 -0.762 1.00 21.53 C ATOM 259 C SER A 23 12.870 -5.446 0.706 1.00 10.31 C ATOM 260 O SER A 23 13.669 -5.184 1.619 1.00 61.44 O ATOM 261 CB SER A 23 14.403 -4.411 -1.026 1.00 40.12 C ATOM 262 OG SER A 23 14.731 -4.366 -2.412 1.00 52.53 O ATOM 0 H SER A 23 11.991 -6.114 -2.215 1.00 73.30 H new ATOM 0 HA SER A 23 13.765 -6.455 -0.950 1.00 21.53 H new ATOM 0 HB2 SER A 23 14.045 -3.435 -0.699 1.00 40.12 H new ATOM 0 HB3 SER A 23 15.296 -4.635 -0.442 1.00 40.12 H new ATOM 0 HG SER A 23 15.416 -3.682 -2.564 1.00 52.53 H new ATOM 268 N ALA A 24 11.583 -5.745 0.938 1.00 52.52 N ATOM 269 CA ALA A 24 11.053 -5.776 2.297 1.00 65.32 C ATOM 270 C ALA A 24 11.688 -6.934 3.047 1.00 42.13 C ATOM 271 O ALA A 24 12.086 -6.812 4.216 1.00 13.41 O ATOM 272 CB ALA A 24 9.533 -5.886 2.301 1.00 53.23 C ATOM 0 H ALA A 24 10.904 -5.965 0.210 1.00 52.52 H new ATOM 0 HA ALA A 24 11.302 -4.840 2.797 1.00 65.32 H new ATOM 0 HB1 ALA A 24 9.172 -5.907 3.329 1.00 53.23 H new ATOM 0 HB2 ALA A 24 9.105 -5.028 1.783 1.00 53.23 H new ATOM 0 HB3 ALA A 24 9.233 -6.803 1.793 1.00 53.23 H new ATOM 278 N ARG A 25 11.795 -8.037 2.350 1.00 20.44 N ATOM 279 CA ARG A 25 12.486 -9.207 2.822 1.00 3.30 C ATOM 280 C ARG A 25 13.197 -9.835 1.639 1.00 53.42 C ATOM 281 O ARG A 25 14.347 -10.275 1.734 1.00 31.44 O ATOM 282 CB ARG A 25 11.530 -10.212 3.464 1.00 60.34 C ATOM 283 CG ARG A 25 12.238 -11.415 4.073 1.00 10.10 C ATOM 284 CD ARG A 25 11.262 -12.372 4.716 1.00 63.23 C ATOM 285 NE ARG A 25 10.320 -12.948 3.747 1.00 32.15 N ATOM 286 CZ ARG A 25 9.094 -13.385 4.038 1.00 73.23 C ATOM 287 NH1 ARG A 25 8.596 -13.231 5.258 1.00 12.02 N ATOM 288 NH2 ARG A 25 8.365 -13.957 3.095 1.00 75.40 N ATOM 0 H ARG A 25 11.395 -8.147 1.418 1.00 20.44 H new ATOM 0 HA ARG A 25 13.200 -8.918 3.593 1.00 3.30 H new ATOM 0 HB2 ARG A 25 10.952 -9.709 4.239 1.00 60.34 H new ATOM 0 HB3 ARG A 25 10.821 -10.559 2.713 1.00 60.34 H new ATOM 0 HG2 ARG A 25 12.802 -11.936 3.299 1.00 10.10 H new ATOM 0 HG3 ARG A 25 12.958 -11.075 4.817 1.00 10.10 H new ATOM 0 HD2 ARG A 25 11.814 -13.176 5.204 1.00 63.23 H new ATOM 0 HD3 ARG A 25 10.705 -11.850 5.494 1.00 63.23 H new ATOM 0 HE ARG A 25 10.627 -13.019 2.777 1.00 32.15 H new ATOM 0 HH11 ARG A 25 9.152 -12.775 5.982 1.00 12.02 H new ATOM 0 HH12 ARG A 25 7.657 -13.568 5.472 1.00 12.02 H new ATOM 0 HH21 ARG A 25 8.741 -14.062 2.153 1.00 75.40 H new ATOM 0 HH22 ARG A 25 7.426 -14.294 3.310 1.00 75.40 H new ATOM 302 N SER A 26 12.512 -9.849 0.528 1.00 62.15 N ATOM 303 CA SER A 26 13.032 -10.343 -0.701 1.00 4.00 C ATOM 304 C SER A 26 12.567 -9.371 -1.795 1.00 21.22 C ATOM 305 O SER A 26 11.999 -8.311 -1.471 1.00 23.23 O ATOM 306 CB SER A 26 12.496 -11.767 -0.939 1.00 12.32 C ATOM 307 OG SER A 26 13.130 -12.403 -2.037 1.00 1.11 O ATOM 0 H SER A 26 11.554 -9.507 0.459 1.00 62.15 H new ATOM 0 HA SER A 26 14.120 -10.402 -0.697 1.00 4.00 H new ATOM 0 HB2 SER A 26 12.646 -12.364 -0.040 1.00 12.32 H new ATOM 0 HB3 SER A 26 11.422 -11.724 -1.118 1.00 12.32 H new ATOM 0 HG SER A 26 12.761 -13.304 -2.151 1.00 1.11 H new ATOM 313 N GLY A 27 12.804 -9.690 -3.036 1.00 12.12 N ATOM 314 CA GLY A 27 12.377 -8.828 -4.105 1.00 42.24 C ATOM 315 C GLY A 27 11.256 -9.442 -4.884 1.00 63.30 C ATOM 316 O GLY A 27 10.073 -9.196 -4.603 1.00 34.42 O ATOM 0 H GLY A 27 13.289 -10.537 -3.333 1.00 12.12 H new ATOM 0 HA2 GLY A 27 12.057 -7.870 -3.696 1.00 42.24 H new ATOM 0 HA3 GLY A 27 13.217 -8.626 -4.770 1.00 42.24 H new ATOM 320 N GLY A 28 11.616 -10.243 -5.852 1.00 21.35 N ATOM 321 CA GLY A 28 10.647 -10.940 -6.645 1.00 34.24 C ATOM 322 C GLY A 28 9.898 -10.030 -7.587 1.00 64.34 C ATOM 323 O GLY A 28 10.505 -9.376 -8.445 1.00 71.13 O ATOM 0 H GLY A 28 12.585 -10.428 -6.110 1.00 21.35 H new ATOM 0 HA2 GLY A 28 11.148 -11.719 -7.221 1.00 34.24 H new ATOM 0 HA3 GLY A 28 9.936 -11.438 -5.986 1.00 34.24 H new ATOM 327 N ALA A 29 8.598 -9.961 -7.408 1.00 71.23 N ATOM 328 CA ALA A 29 7.721 -9.190 -8.267 1.00 74.33 C ATOM 329 C ALA A 29 7.975 -7.694 -8.142 1.00 13.41 C ATOM 330 O ALA A 29 8.105 -7.001 -9.162 1.00 15.51 O ATOM 331 CB ALA A 29 6.272 -9.508 -7.948 1.00 23.13 C ATOM 0 H ALA A 29 8.112 -10.444 -6.653 1.00 71.23 H new ATOM 0 HA ALA A 29 7.934 -9.471 -9.298 1.00 74.33 H new ATOM 0 HB1 ALA A 29 5.620 -8.924 -8.598 1.00 23.13 H new ATOM 0 HB2 ALA A 29 6.089 -10.570 -8.109 1.00 23.13 H new ATOM 0 HB3 ALA A 29 6.065 -9.258 -6.907 1.00 23.13 H new ATOM 337 N ALA A 30 8.037 -7.217 -6.892 1.00 73.31 N ATOM 338 CA ALA A 30 8.249 -5.798 -6.534 1.00 71.14 C ATOM 339 C ALA A 30 7.054 -4.920 -6.936 1.00 4.53 C ATOM 340 O ALA A 30 6.333 -4.406 -6.073 1.00 13.45 O ATOM 341 CB ALA A 30 9.568 -5.249 -7.091 1.00 25.12 C ATOM 0 H ALA A 30 7.939 -7.820 -6.075 1.00 73.31 H new ATOM 0 HA ALA A 30 8.325 -5.760 -5.447 1.00 71.14 H new ATOM 0 HB1 ALA A 30 9.678 -4.204 -6.802 1.00 25.12 H new ATOM 0 HB2 ALA A 30 10.401 -5.826 -6.690 1.00 25.12 H new ATOM 0 HB3 ALA A 30 9.564 -5.326 -8.178 1.00 25.12 H new ATOM 347 N GLY A 31 6.840 -4.773 -8.220 1.00 53.15 N ATOM 348 CA GLY A 31 5.748 -3.989 -8.716 1.00 73.20 C ATOM 349 C GLY A 31 4.538 -4.830 -8.954 1.00 54.21 C ATOM 350 O GLY A 31 4.338 -5.373 -10.056 1.00 60.40 O ATOM 0 H GLY A 31 7.420 -5.195 -8.946 1.00 53.15 H new ATOM 0 HA2 GLY A 31 5.510 -3.201 -8.002 1.00 73.20 H new ATOM 0 HA3 GLY A 31 6.042 -3.500 -9.645 1.00 73.20 H new TER 354 GLY A 31 HETATM 355 CD CD A 100 3.243 -2.428 -2.138 1.00 24.34 CD HETATM 356 CD CD A 101 2.707 -5.046 -1.193 1.00 43.40 CD