USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 189 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 GLY H1 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.195 (180deg=-0.195) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.0144 USER MOD Single : A 15 ASN : amide:sc= -0.0049 X(o=-0.0049,f=0) USER MOD Single : A 16 THR OG1 : rot 88:sc= 1.24 USER MOD Single : A 20 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 28 THR OG1 : rot 111:sc= -1.05 USER MOD Single : A 30 ASN : amide:sc= -0.133 X(o=-0.13,f=-0.26) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.141 -3.788 -3.384 1.00 71.41 N ATOM 2 CA GLY A 1 5.441 -4.955 -3.060 1.00 53.14 C ATOM 3 C GLY A 1 5.687 -5.302 -1.632 1.00 32.54 C ATOM 4 O GLY A 1 5.443 -6.413 -1.200 1.00 12.23 O ATOM 0 H2 GLY A 1 5.969 -3.546 -4.381 1.00 71.41 H new ATOM 0 HA2 GLY A 1 4.374 -4.811 -3.232 1.00 53.14 H new ATOM 0 HA3 GLY A 1 5.760 -5.774 -3.705 1.00 53.14 H new ATOM 8 N LEU A 2 6.175 -4.329 -0.881 1.00 30.53 N ATOM 9 CA LEU A 2 6.507 -4.552 0.505 1.00 4.24 C ATOM 10 C LEU A 2 5.758 -3.546 1.366 1.00 1.54 C ATOM 11 O LEU A 2 5.938 -2.333 1.188 1.00 13.42 O ATOM 12 CB LEU A 2 8.016 -4.385 0.688 1.00 72.44 C ATOM 13 CG LEU A 2 8.591 -4.759 2.055 1.00 74.03 C ATOM 14 CD1 LEU A 2 8.332 -6.227 2.374 1.00 4.40 C ATOM 15 CD2 LEU A 2 10.079 -4.453 2.105 1.00 75.42 C ATOM 0 H LEU A 2 6.348 -3.380 -1.213 1.00 30.53 H new ATOM 0 HA LEU A 2 6.219 -5.560 0.805 1.00 4.24 H new ATOM 0 HB2 LEU A 2 8.519 -4.988 -0.068 1.00 72.44 H new ATOM 0 HB3 LEU A 2 8.269 -3.344 0.486 1.00 72.44 H new ATOM 0 HG LEU A 2 8.088 -4.158 2.812 1.00 74.03 H new ATOM 0 HD11 LEU A 2 8.751 -6.466 3.351 1.00 4.40 H new ATOM 0 HD12 LEU A 2 7.258 -6.413 2.384 1.00 4.40 H new ATOM 0 HD13 LEU A 2 8.801 -6.853 1.615 1.00 4.40 H new ATOM 0 HD21 LEU A 2 10.474 -4.725 3.084 1.00 75.42 H new ATOM 0 HD22 LEU A 2 10.594 -5.026 1.334 1.00 75.42 H new ATOM 0 HD23 LEU A 2 10.238 -3.388 1.933 1.00 75.42 H new ATOM 27 N PRO A 3 4.874 -3.993 2.263 1.00 52.43 N ATOM 28 CA PRO A 3 4.121 -3.094 3.116 1.00 72.40 C ATOM 29 C PRO A 3 4.998 -2.467 4.195 1.00 73.12 C ATOM 30 O PRO A 3 5.124 -2.987 5.299 1.00 21.04 O ATOM 31 CB PRO A 3 3.017 -3.960 3.739 1.00 34.21 C ATOM 32 CG PRO A 3 3.139 -5.309 3.099 1.00 61.11 C ATOM 33 CD PRO A 3 4.528 -5.400 2.528 1.00 33.22 C ATOM 0 HA PRO A 3 3.715 -2.257 2.548 1.00 72.40 H new ATOM 0 HB2 PRO A 3 3.139 -4.029 4.820 1.00 34.21 H new ATOM 0 HB3 PRO A 3 2.033 -3.529 3.556 1.00 34.21 H new ATOM 0 HG2 PRO A 3 2.970 -6.100 3.830 1.00 61.11 H new ATOM 0 HG3 PRO A 3 2.391 -5.434 2.316 1.00 61.11 H new ATOM 0 HD2 PRO A 3 5.223 -5.860 3.230 1.00 33.22 H new ATOM 0 HD3 PRO A 3 4.551 -5.999 1.618 1.00 33.22 H new ATOM 41 N VAL A 4 5.675 -1.408 3.817 1.00 70.32 N ATOM 42 CA VAL A 4 6.541 -0.657 4.728 1.00 44.45 C ATOM 43 C VAL A 4 6.259 0.822 4.603 1.00 12.24 C ATOM 44 O VAL A 4 7.058 1.670 5.007 1.00 41.03 O ATOM 45 CB VAL A 4 8.056 -0.926 4.472 1.00 51.02 C ATOM 46 CG1 VAL A 4 8.425 -2.340 4.880 1.00 1.33 C ATOM 47 CG2 VAL A 4 8.425 -0.681 3.011 1.00 43.12 C ATOM 0 H VAL A 4 5.648 -1.033 2.869 1.00 70.32 H new ATOM 0 HA VAL A 4 6.316 -0.998 5.739 1.00 44.45 H new ATOM 0 HB VAL A 4 8.624 -0.226 5.084 1.00 51.02 H new ATOM 0 HG11 VAL A 4 9.486 -2.507 4.693 1.00 1.33 H new ATOM 0 HG12 VAL A 4 8.217 -2.479 5.941 1.00 1.33 H new ATOM 0 HG13 VAL A 4 7.838 -3.051 4.299 1.00 1.33 H new ATOM 0 HG21 VAL A 4 9.487 -0.877 2.866 1.00 43.12 H new ATOM 0 HG22 VAL A 4 7.843 -1.345 2.372 1.00 43.12 H new ATOM 0 HG23 VAL A 4 8.209 0.355 2.750 1.00 43.12 H new ATOM 57 N CYS A 5 5.099 1.122 4.087 1.00 1.03 N ATOM 58 CA CYS A 5 4.690 2.485 3.862 1.00 3.23 C ATOM 59 C CYS A 5 3.978 3.028 5.066 1.00 50.45 C ATOM 60 O CYS A 5 3.878 4.233 5.259 1.00 44.33 O ATOM 61 CB CYS A 5 3.818 2.562 2.635 1.00 54.01 C ATOM 62 SG CYS A 5 4.657 1.997 1.117 1.00 73.31 S ATOM 0 H CYS A 5 4.406 0.427 3.809 1.00 1.03 H new ATOM 0 HA CYS A 5 5.575 3.099 3.696 1.00 3.23 H new ATOM 0 HB2 CYS A 5 2.925 1.958 2.794 1.00 54.01 H new ATOM 0 HB3 CYS A 5 3.487 3.591 2.497 1.00 54.01 H new ATOM 67 N GLY A 6 3.455 2.128 5.844 1.00 63.33 N ATOM 68 CA GLY A 6 2.799 2.464 7.076 1.00 14.33 C ATOM 69 C GLY A 6 1.394 2.977 6.894 1.00 1.35 C ATOM 70 O GLY A 6 0.676 3.207 7.873 1.00 12.02 O ATOM 0 H GLY A 6 3.471 1.129 5.641 1.00 63.33 H new ATOM 0 HA2 GLY A 6 2.774 1.582 7.716 1.00 14.33 H new ATOM 0 HA3 GLY A 6 3.388 3.220 7.596 1.00 14.33 H new ATOM 74 N GLU A 7 0.983 3.148 5.669 1.00 22.21 N ATOM 75 CA GLU A 7 -0.347 3.646 5.412 1.00 32.40 C ATOM 76 C GLU A 7 -1.171 2.605 4.673 1.00 3.43 C ATOM 77 O GLU A 7 -0.655 1.546 4.265 1.00 35.34 O ATOM 78 CB GLU A 7 -0.332 4.969 4.641 1.00 55.34 C ATOM 79 CG GLU A 7 0.032 4.844 3.183 1.00 65.30 C ATOM 80 CD GLU A 7 -0.044 6.161 2.463 1.00 22.33 C ATOM 81 OE1 GLU A 7 -1.150 6.580 2.091 1.00 14.50 O ATOM 82 OE2 GLU A 7 0.993 6.808 2.266 1.00 31.35 O ATOM 0 H GLU A 7 1.540 2.953 4.837 1.00 22.21 H new ATOM 0 HA GLU A 7 -0.810 3.844 6.379 1.00 32.40 H new ATOM 0 HB2 GLU A 7 -1.317 5.430 4.717 1.00 55.34 H new ATOM 0 HB3 GLU A 7 0.375 5.646 5.121 1.00 55.34 H new ATOM 0 HG2 GLU A 7 1.041 4.442 3.096 1.00 65.30 H new ATOM 0 HG3 GLU A 7 -0.638 4.131 2.703 1.00 65.30 H new ATOM 89 N THR A 8 -2.409 2.916 4.472 1.00 5.44 N ATOM 90 CA THR A 8 -3.339 2.030 3.862 1.00 53.20 C ATOM 91 C THR A 8 -4.036 2.710 2.702 1.00 41.30 C ATOM 92 O THR A 8 -4.253 3.912 2.727 1.00 2.10 O ATOM 93 CB THR A 8 -4.381 1.562 4.893 1.00 20.32 C ATOM 94 OG1 THR A 8 -4.857 2.685 5.667 1.00 13.34 O ATOM 95 CG2 THR A 8 -3.816 0.495 5.820 1.00 24.12 C ATOM 0 H THR A 8 -2.810 3.816 4.735 1.00 5.44 H new ATOM 0 HA THR A 8 -2.794 1.164 3.486 1.00 53.20 H new ATOM 0 HB THR A 8 -5.213 1.122 4.344 1.00 20.32 H new ATOM 0 HG1 THR A 8 -5.521 2.376 6.318 1.00 13.34 H new ATOM 0 HG21 THR A 8 -4.582 0.190 6.533 1.00 24.12 H new ATOM 0 HG22 THR A 8 -3.503 -0.368 5.233 1.00 24.12 H new ATOM 0 HG23 THR A 8 -2.958 0.898 6.358 1.00 24.12 H new ATOM 103 N CYS A 9 -4.380 1.958 1.719 1.00 24.12 N ATOM 104 CA CYS A 9 -5.041 2.450 0.570 1.00 54.20 C ATOM 105 C CYS A 9 -6.439 1.890 0.516 1.00 40.24 C ATOM 106 O CYS A 9 -6.667 0.843 -0.032 1.00 12.42 O ATOM 107 CB CYS A 9 -4.266 2.066 -0.682 1.00 63.21 C ATOM 108 SG CYS A 9 -3.789 0.299 -0.728 1.00 31.14 S ATOM 0 H CYS A 9 -4.203 0.954 1.694 1.00 24.12 H new ATOM 0 HA CYS A 9 -5.096 3.537 0.621 1.00 54.20 H new ATOM 0 HB2 CYS A 9 -4.871 2.294 -1.559 1.00 63.21 H new ATOM 0 HB3 CYS A 9 -3.367 2.679 -0.746 1.00 63.21 H new ATOM 113 N VAL A 10 -7.365 2.552 1.138 1.00 23.11 N ATOM 114 CA VAL A 10 -8.736 2.095 1.096 1.00 1.24 C ATOM 115 C VAL A 10 -9.351 2.522 -0.228 1.00 64.33 C ATOM 116 O VAL A 10 -10.175 1.818 -0.814 1.00 12.05 O ATOM 117 CB VAL A 10 -9.545 2.629 2.300 1.00 4.50 C ATOM 118 CG1 VAL A 10 -10.994 2.147 2.263 1.00 70.14 C ATOM 119 CG2 VAL A 10 -8.876 2.194 3.594 1.00 51.30 C ATOM 0 H VAL A 10 -7.208 3.403 1.678 1.00 23.11 H new ATOM 0 HA VAL A 10 -8.760 1.008 1.168 1.00 1.24 H new ATOM 0 HB VAL A 10 -9.562 3.717 2.245 1.00 4.50 H new ATOM 0 HG11 VAL A 10 -11.531 2.543 3.125 1.00 70.14 H new ATOM 0 HG12 VAL A 10 -11.470 2.496 1.347 1.00 70.14 H new ATOM 0 HG13 VAL A 10 -11.016 1.058 2.291 1.00 70.14 H new ATOM 0 HG21 VAL A 10 -9.446 2.571 4.443 1.00 51.30 H new ATOM 0 HG22 VAL A 10 -8.839 1.105 3.636 1.00 51.30 H new ATOM 0 HG23 VAL A 10 -7.863 2.594 3.632 1.00 51.30 H new ATOM 129 N GLY A 11 -8.869 3.630 -0.736 1.00 4.52 N ATOM 130 CA GLY A 11 -9.324 4.128 -2.003 1.00 71.41 C ATOM 131 C GLY A 11 -8.496 3.569 -3.132 1.00 64.23 C ATOM 132 O GLY A 11 -8.888 3.638 -4.291 1.00 72.03 O ATOM 0 H GLY A 11 -8.157 4.204 -0.285 1.00 4.52 H new ATOM 0 HA2 GLY A 11 -10.371 3.861 -2.148 1.00 71.41 H new ATOM 0 HA3 GLY A 11 -9.269 5.217 -2.011 1.00 71.41 H new ATOM 136 N GLY A 12 -7.343 3.014 -2.793 1.00 51.31 N ATOM 137 CA GLY A 12 -6.502 2.402 -3.796 1.00 12.51 C ATOM 138 C GLY A 12 -5.398 3.309 -4.264 1.00 2.54 C ATOM 139 O GLY A 12 -4.783 3.072 -5.296 1.00 11.42 O ATOM 0 H GLY A 12 -6.976 2.977 -1.842 1.00 51.31 H new ATOM 0 HA2 GLY A 12 -6.068 1.488 -3.391 1.00 12.51 H new ATOM 0 HA3 GLY A 12 -7.115 2.113 -4.650 1.00 12.51 H new ATOM 143 N THR A 13 -5.142 4.342 -3.522 1.00 53.15 N ATOM 144 CA THR A 13 -4.110 5.277 -3.854 1.00 51.34 C ATOM 145 C THR A 13 -3.451 5.733 -2.572 1.00 5.40 C ATOM 146 O THR A 13 -4.120 6.149 -1.629 1.00 44.40 O ATOM 147 CB THR A 13 -4.686 6.477 -4.614 1.00 55.32 C ATOM 148 OG1 THR A 13 -5.451 5.998 -5.734 1.00 54.34 O ATOM 149 CG2 THR A 13 -3.576 7.379 -5.130 1.00 15.03 C ATOM 0 H THR A 13 -5.646 4.562 -2.663 1.00 53.15 H new ATOM 0 HA THR A 13 -3.376 4.798 -4.502 1.00 51.34 H new ATOM 0 HB THR A 13 -5.315 7.050 -3.932 1.00 55.32 H new ATOM 0 HG1 THR A 13 -5.824 6.760 -6.225 1.00 54.34 H new ATOM 0 HG21 THR A 13 -4.012 8.222 -5.665 1.00 15.03 H new ATOM 0 HG22 THR A 13 -2.987 7.748 -4.290 1.00 15.03 H new ATOM 0 HG23 THR A 13 -2.933 6.814 -5.805 1.00 15.03 H new ATOM 157 N CYS A 14 -2.185 5.596 -2.521 1.00 24.31 N ATOM 158 CA CYS A 14 -1.434 5.921 -1.337 1.00 2.22 C ATOM 159 C CYS A 14 -0.849 7.318 -1.435 1.00 34.44 C ATOM 160 O CYS A 14 -0.643 7.842 -2.541 1.00 1.31 O ATOM 161 CB CYS A 14 -0.341 4.892 -1.165 1.00 22.43 C ATOM 162 SG CYS A 14 -0.974 3.188 -1.264 1.00 52.13 S ATOM 0 H CYS A 14 -1.619 5.253 -3.297 1.00 24.31 H new ATOM 0 HA CYS A 14 -2.093 5.906 -0.469 1.00 2.22 H new ATOM 0 HB2 CYS A 14 0.418 5.040 -1.933 1.00 22.43 H new ATOM 0 HB3 CYS A 14 0.146 5.041 -0.201 1.00 22.43 H new ATOM 167 N ASN A 15 -0.610 7.922 -0.292 1.00 70.01 N ATOM 168 CA ASN A 15 -0.042 9.249 -0.224 1.00 23.12 C ATOM 169 C ASN A 15 1.450 9.200 -0.482 1.00 2.23 C ATOM 170 O ASN A 15 1.955 9.911 -1.358 1.00 4.20 O ATOM 171 CB ASN A 15 -0.330 9.898 1.147 1.00 43.34 C ATOM 172 CG ASN A 15 0.326 11.259 1.320 1.00 33.35 C ATOM 173 OD1 ASN A 15 -0.233 12.284 0.935 1.00 73.51 O ATOM 174 ND2 ASN A 15 1.478 11.290 1.945 1.00 53.15 N ATOM 0 H ASN A 15 -0.805 7.505 0.618 1.00 70.01 H new ATOM 0 HA ASN A 15 -0.509 9.860 -0.997 1.00 23.12 H new ATOM 0 HB2 ASN A 15 -1.408 10.004 1.272 1.00 43.34 H new ATOM 0 HB3 ASN A 15 0.018 9.232 1.936 1.00 43.34 H new ATOM 0 HD21 ASN A 15 1.937 12.183 2.125 1.00 53.15 H new ATOM 0 HD22 ASN A 15 1.915 10.421 2.252 1.00 53.15 H new ATOM 181 N THR A 16 2.136 8.354 0.277 1.00 64.24 N ATOM 182 CA THR A 16 3.586 8.191 0.215 1.00 72.23 C ATOM 183 C THR A 16 4.106 7.958 -1.224 1.00 20.31 C ATOM 184 O THR A 16 3.801 6.915 -1.848 1.00 21.23 O ATOM 185 CB THR A 16 4.034 7.027 1.119 1.00 41.33 C ATOM 186 OG1 THR A 16 3.518 7.234 2.437 1.00 0.12 O ATOM 187 CG2 THR A 16 5.548 6.953 1.199 1.00 34.24 C ATOM 0 H THR A 16 1.692 7.749 0.968 1.00 64.24 H new ATOM 0 HA THR A 16 4.017 9.127 0.569 1.00 72.23 H new ATOM 0 HB THR A 16 3.656 6.096 0.696 1.00 41.33 H new ATOM 0 HG1 THR A 16 2.620 6.848 2.501 1.00 0.12 H new ATOM 0 HG21 THR A 16 5.838 6.123 1.843 1.00 34.24 H new ATOM 0 HG22 THR A 16 5.958 6.798 0.201 1.00 34.24 H new ATOM 0 HG23 THR A 16 5.937 7.885 1.610 1.00 34.24 H new ATOM 195 N PRO A 17 4.874 8.932 -1.771 1.00 73.15 N ATOM 196 CA PRO A 17 5.482 8.804 -3.089 1.00 32.12 C ATOM 197 C PRO A 17 6.404 7.603 -3.109 1.00 44.55 C ATOM 198 O PRO A 17 7.331 7.502 -2.299 1.00 63.21 O ATOM 199 CB PRO A 17 6.289 10.100 -3.257 1.00 4.24 C ATOM 200 CG PRO A 17 5.682 11.056 -2.294 1.00 71.24 C ATOM 201 CD PRO A 17 5.209 10.228 -1.141 1.00 35.55 C ATOM 0 HA PRO A 17 4.752 8.663 -3.886 1.00 32.12 H new ATOM 0 HB2 PRO A 17 7.345 9.939 -3.041 1.00 4.24 H new ATOM 0 HB3 PRO A 17 6.226 10.475 -4.279 1.00 4.24 H new ATOM 0 HG2 PRO A 17 6.410 11.799 -1.969 1.00 71.24 H new ATOM 0 HG3 PRO A 17 4.855 11.599 -2.751 1.00 71.24 H new ATOM 0 HD2 PRO A 17 5.982 10.118 -0.380 1.00 35.55 H new ATOM 0 HD3 PRO A 17 4.343 10.675 -0.653 1.00 35.55 H new ATOM 209 N GLY A 18 6.105 6.673 -3.965 1.00 40.43 N ATOM 210 CA GLY A 18 6.895 5.489 -4.057 1.00 61.24 C ATOM 211 C GLY A 18 6.137 4.282 -3.578 1.00 24.33 C ATOM 212 O GLY A 18 6.655 3.164 -3.613 1.00 61.13 O ATOM 0 H GLY A 18 5.316 6.714 -4.611 1.00 40.43 H new ATOM 0 HA2 GLY A 18 7.207 5.338 -5.091 1.00 61.24 H new ATOM 0 HA3 GLY A 18 7.802 5.609 -3.465 1.00 61.24 H new ATOM 216 N CYS A 19 4.933 4.495 -3.089 1.00 74.45 N ATOM 217 CA CYS A 19 4.098 3.387 -2.686 1.00 5.25 C ATOM 218 C CYS A 19 2.927 3.242 -3.614 1.00 31.32 C ATOM 219 O CYS A 19 2.470 4.206 -4.238 1.00 63.24 O ATOM 220 CB CYS A 19 3.585 3.524 -1.267 1.00 40.00 C ATOM 221 SG CYS A 19 4.879 3.682 0.007 1.00 64.01 S ATOM 0 H CYS A 19 4.515 5.417 -2.962 1.00 74.45 H new ATOM 0 HA CYS A 19 4.729 2.499 -2.732 1.00 5.25 H new ATOM 0 HB2 CYS A 19 2.935 4.398 -1.214 1.00 40.00 H new ATOM 0 HB3 CYS A 19 2.970 2.655 -1.033 1.00 40.00 H new ATOM 226 N THR A 20 2.437 2.067 -3.673 1.00 35.23 N ATOM 227 CA THR A 20 1.351 1.699 -4.511 1.00 35.33 C ATOM 228 C THR A 20 0.397 0.793 -3.748 1.00 24.23 C ATOM 229 O THR A 20 0.770 0.227 -2.704 1.00 12.42 O ATOM 230 CB THR A 20 1.890 0.982 -5.752 1.00 52.11 C ATOM 231 OG1 THR A 20 3.040 0.191 -5.394 1.00 70.43 O ATOM 232 CG2 THR A 20 2.249 1.963 -6.851 1.00 20.21 C ATOM 0 H THR A 20 2.794 1.292 -3.114 1.00 35.23 H new ATOM 0 HA THR A 20 0.808 2.591 -4.823 1.00 35.33 H new ATOM 0 HB THR A 20 1.105 0.331 -6.136 1.00 52.11 H new ATOM 0 HG1 THR A 20 3.382 -0.268 -6.190 1.00 70.43 H new ATOM 0 HG21 THR A 20 2.628 1.418 -7.716 1.00 20.21 H new ATOM 0 HG22 THR A 20 1.362 2.528 -7.138 1.00 20.21 H new ATOM 0 HG23 THR A 20 3.015 2.649 -6.490 1.00 20.21 H new ATOM 240 N CYS A 21 -0.818 0.675 -4.222 1.00 33.22 N ATOM 241 CA CYS A 21 -1.790 -0.165 -3.573 1.00 24.23 C ATOM 242 C CYS A 21 -1.813 -1.528 -4.238 1.00 62.44 C ATOM 243 O CYS A 21 -2.606 -1.781 -5.150 1.00 62.21 O ATOM 244 CB CYS A 21 -3.172 0.464 -3.628 1.00 70.40 C ATOM 245 SG CYS A 21 -4.391 -0.324 -2.551 1.00 20.42 S ATOM 0 H CYS A 21 -1.157 1.152 -5.057 1.00 33.22 H new ATOM 0 HA CYS A 21 -1.508 -0.277 -2.526 1.00 24.23 H new ATOM 0 HB2 CYS A 21 -3.091 1.516 -3.356 1.00 70.40 H new ATOM 0 HB3 CYS A 21 -3.534 0.427 -4.655 1.00 70.40 H new ATOM 250 N SER A 22 -0.911 -2.376 -3.842 1.00 40.51 N ATOM 251 CA SER A 22 -0.841 -3.687 -4.412 1.00 22.51 C ATOM 252 C SER A 22 -1.730 -4.645 -3.626 1.00 23.34 C ATOM 253 O SER A 22 -2.589 -5.322 -4.203 1.00 62.42 O ATOM 254 CB SER A 22 0.614 -4.172 -4.468 1.00 74.03 C ATOM 255 OG SER A 22 0.730 -5.460 -5.045 1.00 55.34 O ATOM 0 H SER A 22 -0.212 -2.182 -3.125 1.00 40.51 H new ATOM 0 HA SER A 22 -1.211 -3.654 -5.437 1.00 22.51 H new ATOM 0 HB2 SER A 22 1.209 -3.463 -5.044 1.00 74.03 H new ATOM 0 HB3 SER A 22 1.028 -4.190 -3.460 1.00 74.03 H new ATOM 0 HG SER A 22 1.673 -5.727 -5.062 1.00 55.34 H new ATOM 261 N TRP A 23 -1.566 -4.677 -2.323 1.00 22.51 N ATOM 262 CA TRP A 23 -2.351 -5.561 -1.500 1.00 62.42 C ATOM 263 C TRP A 23 -3.399 -4.763 -0.758 1.00 3.34 C ATOM 264 O TRP A 23 -3.205 -4.385 0.388 1.00 51.22 O ATOM 265 CB TRP A 23 -1.458 -6.377 -0.539 1.00 43.11 C ATOM 266 CG TRP A 23 -2.206 -7.373 0.309 1.00 13.43 C ATOM 267 CD1 TRP A 23 -2.422 -7.310 1.660 1.00 73.44 C ATOM 268 CD2 TRP A 23 -2.849 -8.572 -0.140 1.00 20.33 C ATOM 269 NE1 TRP A 23 -3.149 -8.406 2.069 1.00 34.01 N ATOM 270 CE2 TRP A 23 -3.424 -9.187 0.988 1.00 55.00 C ATOM 271 CE3 TRP A 23 -2.993 -9.185 -1.386 1.00 25.43 C ATOM 272 CZ2 TRP A 23 -4.129 -10.380 0.904 1.00 33.05 C ATOM 273 CZ3 TRP A 23 -3.695 -10.371 -1.464 1.00 22.24 C ATOM 274 CH2 TRP A 23 -4.254 -10.954 -0.326 1.00 24.44 C ATOM 0 H TRP A 23 -0.896 -4.101 -1.813 1.00 22.51 H new ATOM 0 HA TRP A 23 -2.858 -6.284 -2.139 1.00 62.42 H new ATOM 0 HB2 TRP A 23 -0.706 -6.907 -1.123 1.00 43.11 H new ATOM 0 HB3 TRP A 23 -0.925 -5.688 0.116 1.00 43.11 H new ATOM 0 HD1 TRP A 23 -2.074 -6.519 2.308 1.00 73.44 H new ATOM 0 HE1 TRP A 23 -3.436 -8.601 3.028 1.00 34.01 H new ATOM 0 HE3 TRP A 23 -2.564 -8.740 -2.271 1.00 25.43 H new ATOM 0 HZ2 TRP A 23 -4.563 -10.837 1.781 1.00 33.05 H new ATOM 0 HZ3 TRP A 23 -3.814 -10.856 -2.422 1.00 22.24 H new ATOM 0 HH2 TRP A 23 -4.798 -11.882 -0.422 1.00 24.44 H new ATOM 285 N TRP A 24 -4.480 -4.466 -1.451 1.00 71.04 N ATOM 286 CA TRP A 24 -5.574 -3.651 -0.923 1.00 34.32 C ATOM 287 C TRP A 24 -6.127 -4.285 0.372 1.00 11.32 C ATOM 288 O TRP A 24 -6.319 -5.509 0.431 1.00 20.12 O ATOM 289 CB TRP A 24 -6.685 -3.524 -1.994 1.00 24.21 C ATOM 290 CG TRP A 24 -7.811 -2.599 -1.626 1.00 2.32 C ATOM 291 CD1 TRP A 24 -7.851 -1.253 -1.818 1.00 4.14 C ATOM 292 CD2 TRP A 24 -9.063 -2.953 -1.022 1.00 60.12 C ATOM 293 NE1 TRP A 24 -9.039 -0.742 -1.340 1.00 22.02 N ATOM 294 CE2 TRP A 24 -9.796 -1.765 -0.851 1.00 54.33 C ATOM 295 CE3 TRP A 24 -9.627 -4.156 -0.601 1.00 3.31 C ATOM 296 CZ2 TRP A 24 -11.060 -1.745 -0.281 1.00 44.32 C ATOM 297 CZ3 TRP A 24 -10.882 -4.134 -0.037 1.00 71.30 C ATOM 298 CH2 TRP A 24 -11.584 -2.936 0.119 1.00 53.53 C ATOM 0 H TRP A 24 -4.632 -4.784 -2.408 1.00 71.04 H new ATOM 0 HA TRP A 24 -5.205 -2.654 -0.682 1.00 34.32 H new ATOM 0 HB2 TRP A 24 -6.236 -3.175 -2.924 1.00 24.21 H new ATOM 0 HB3 TRP A 24 -7.096 -4.514 -2.190 1.00 24.21 H new ATOM 0 HD1 TRP A 24 -7.067 -0.670 -2.278 1.00 4.14 H new ATOM 0 HE1 TRP A 24 -9.308 0.242 -1.351 1.00 22.02 H new ATOM 0 HE3 TRP A 24 -9.090 -5.086 -0.715 1.00 3.31 H new ATOM 0 HZ2 TRP A 24 -11.607 -0.822 -0.159 1.00 44.32 H new ATOM 0 HZ3 TRP A 24 -11.332 -5.059 0.291 1.00 71.30 H new ATOM 0 HH2 TRP A 24 -12.566 -2.955 0.568 1.00 53.53 H new ATOM 309 N PRO A 25 -6.399 -3.487 1.422 1.00 12.11 N ATOM 310 CA PRO A 25 -6.248 -2.035 1.423 1.00 0.45 C ATOM 311 C PRO A 25 -4.950 -1.546 2.102 1.00 71.24 C ATOM 312 O PRO A 25 -4.934 -0.496 2.715 1.00 62.23 O ATOM 313 CB PRO A 25 -7.462 -1.614 2.266 1.00 74.03 C ATOM 314 CG PRO A 25 -7.705 -2.754 3.219 1.00 31.24 C ATOM 315 CD PRO A 25 -6.918 -3.944 2.708 1.00 75.31 C ATOM 0 HA PRO A 25 -6.194 -1.623 0.415 1.00 0.45 H new ATOM 0 HB2 PRO A 25 -7.263 -0.688 2.805 1.00 74.03 H new ATOM 0 HB3 PRO A 25 -8.334 -1.436 1.637 1.00 74.03 H new ATOM 0 HG2 PRO A 25 -7.387 -2.487 4.227 1.00 31.24 H new ATOM 0 HG3 PRO A 25 -8.768 -2.990 3.272 1.00 31.24 H new ATOM 0 HD2 PRO A 25 -6.113 -4.216 3.391 1.00 75.31 H new ATOM 0 HD3 PRO A 25 -7.551 -4.824 2.595 1.00 75.31 H new ATOM 323 N VAL A 26 -3.878 -2.276 1.967 1.00 24.23 N ATOM 324 CA VAL A 26 -2.603 -1.890 2.553 1.00 13.14 C ATOM 325 C VAL A 26 -1.671 -1.424 1.440 1.00 23.03 C ATOM 326 O VAL A 26 -1.663 -1.997 0.351 1.00 54.44 O ATOM 327 CB VAL A 26 -1.937 -3.082 3.316 1.00 45.51 C ATOM 328 CG1 VAL A 26 -0.619 -2.664 3.969 1.00 60.43 C ATOM 329 CG2 VAL A 26 -2.881 -3.651 4.359 1.00 62.03 C ATOM 0 H VAL A 26 -3.852 -3.155 1.451 1.00 24.23 H new ATOM 0 HA VAL A 26 -2.782 -1.088 3.269 1.00 13.14 H new ATOM 0 HB VAL A 26 -1.719 -3.857 2.581 1.00 45.51 H new ATOM 0 HG11 VAL A 26 -0.184 -3.517 4.490 1.00 60.43 H new ATOM 0 HG12 VAL A 26 0.073 -2.316 3.202 1.00 60.43 H new ATOM 0 HG13 VAL A 26 -0.805 -1.860 4.681 1.00 60.43 H new ATOM 0 HG21 VAL A 26 -2.396 -4.479 4.876 1.00 62.03 H new ATOM 0 HG22 VAL A 26 -3.139 -2.874 5.079 1.00 62.03 H new ATOM 0 HG23 VAL A 26 -3.788 -4.010 3.872 1.00 62.03 H new ATOM 339 N CYS A 27 -0.882 -0.407 1.696 1.00 55.52 N ATOM 340 CA CYS A 27 0.013 0.055 0.689 1.00 74.10 C ATOM 341 C CYS A 27 1.302 -0.685 0.767 1.00 22.34 C ATOM 342 O CYS A 27 1.721 -1.160 1.833 1.00 24.21 O ATOM 343 CB CYS A 27 0.311 1.513 0.828 1.00 71.34 C ATOM 344 SG CYS A 27 -1.116 2.604 0.665 1.00 4.44 S ATOM 0 H CYS A 27 -0.848 0.101 2.580 1.00 55.52 H new ATOM 0 HA CYS A 27 -0.478 -0.118 -0.269 1.00 74.10 H new ATOM 0 HB2 CYS A 27 0.770 1.683 1.802 1.00 71.34 H new ATOM 0 HB3 CYS A 27 1.049 1.791 0.075 1.00 71.34 H new ATOM 349 N THR A 28 1.925 -0.755 -0.332 1.00 60.41 N ATOM 350 CA THR A 28 3.142 -1.447 -0.500 1.00 22.00 C ATOM 351 C THR A 28 4.137 -0.584 -1.230 1.00 61.52 C ATOM 352 O THR A 28 3.760 0.344 -1.934 1.00 41.41 O ATOM 353 CB THR A 28 2.904 -2.751 -1.243 1.00 61.34 C ATOM 354 OG1 THR A 28 1.941 -2.540 -2.285 1.00 5.03 O ATOM 355 CG2 THR A 28 2.419 -3.817 -0.301 1.00 24.31 C ATOM 0 H THR A 28 1.590 -0.311 -1.187 1.00 60.41 H new ATOM 0 HA THR A 28 3.554 -1.683 0.481 1.00 22.00 H new ATOM 0 HB THR A 28 3.845 -3.084 -1.681 1.00 61.34 H new ATOM 0 HG1 THR A 28 2.382 -2.613 -3.157 1.00 5.03 H new ATOM 0 HG21 THR A 28 2.255 -4.743 -0.853 1.00 24.31 H new ATOM 0 HG22 THR A 28 3.166 -3.985 0.475 1.00 24.31 H new ATOM 0 HG23 THR A 28 1.484 -3.498 0.159 1.00 24.31 H new ATOM 363 N ARG A 29 5.390 -0.863 -1.026 1.00 3.42 N ATOM 364 CA ARG A 29 6.443 -0.074 -1.598 1.00 33.00 C ATOM 365 C ARG A 29 6.884 -0.639 -2.953 1.00 24.52 C ATOM 366 O ARG A 29 6.654 -0.060 -3.999 1.00 43.22 O ATOM 367 CB ARG A 29 7.614 -0.042 -0.623 1.00 34.32 C ATOM 368 CG ARG A 29 8.593 1.020 -0.869 1.00 62.11 C ATOM 369 CD ARG A 29 8.012 2.352 -0.576 1.00 13.14 C ATOM 370 NE ARG A 29 9.043 3.334 -0.725 1.00 62.14 N ATOM 371 CZ ARG A 29 8.881 4.656 -0.804 1.00 22.22 C ATOM 372 NH1 ARG A 29 7.690 5.199 -0.659 1.00 55.05 N ATOM 373 NH2 ARG A 29 9.927 5.433 -1.006 1.00 72.00 N ATOM 0 H ARG A 29 5.713 -1.646 -0.457 1.00 3.42 H new ATOM 0 HA ARG A 29 6.080 0.939 -1.772 1.00 33.00 H new ATOM 0 HB2 ARG A 29 7.223 0.072 0.388 1.00 34.32 H new ATOM 0 HB3 ARG A 29 8.126 -1.004 -0.661 1.00 34.32 H new ATOM 0 HG2 ARG A 29 9.474 0.859 -0.248 1.00 62.11 H new ATOM 0 HG3 ARG A 29 8.923 0.983 -1.907 1.00 62.11 H new ATOM 0 HD2 ARG A 29 7.185 2.563 -1.254 1.00 13.14 H new ATOM 0 HD3 ARG A 29 7.608 2.376 0.436 1.00 13.14 H new ATOM 0 HE ARG A 29 10.001 2.987 -0.776 1.00 62.14 H new ATOM 0 HH11 ARG A 29 6.878 4.607 -0.484 1.00 55.05 H new ATOM 0 HH12 ARG A 29 7.580 6.211 -0.722 1.00 55.05 H new ATOM 0 HH21 ARG A 29 10.856 5.023 -1.101 1.00 72.00 H new ATOM 0 HH22 ARG A 29 9.807 6.444 -1.067 1.00 72.00 H new ATOM 387 N ASN A 30 7.499 -1.782 -2.894 1.00 61.15 N ATOM 388 CA ASN A 30 8.002 -2.504 -4.027 1.00 21.24 C ATOM 389 C ASN A 30 7.338 -3.830 -3.979 1.00 12.10 C ATOM 390 O ASN A 30 7.824 -4.838 -4.486 1.00 12.03 O ATOM 391 CB ASN A 30 9.509 -2.688 -3.878 1.00 40.34 C ATOM 392 CG ASN A 30 9.929 -3.144 -2.488 1.00 25.14 C ATOM 393 OD1 ASN A 30 9.929 -4.326 -2.169 1.00 24.11 O ATOM 394 ND2 ASN A 30 10.313 -2.202 -1.663 1.00 13.34 N ATOM 0 H ASN A 30 7.673 -2.261 -2.011 1.00 61.15 H new ATOM 0 HA ASN A 30 7.809 -1.983 -4.965 1.00 21.24 H new ATOM 0 HB2 ASN A 30 9.852 -3.418 -4.611 1.00 40.34 H new ATOM 0 HB3 ASN A 30 10.007 -1.746 -4.109 1.00 40.34 H new ATOM 0 HD21 ASN A 30 10.625 -2.444 -0.722 1.00 13.34 H new ATOM 0 HD22 ASN A 30 10.301 -1.227 -1.961 1.00 13.34 H new