USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 184 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 29 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 29 ASN C :(NH2R) USER MOD Set 1.1: A 22 SER OG : rot 130:sc= 1.22 USER MOD Set 1.2: A 27 THR OG1 : rot 32:sc= 1.23 USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.211 (180deg=-0.211) USER MOD Single : A 8 THR OG1 : rot 38:sc= 0.0661 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0.0438 USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.158 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 97:sc= 1.01 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN :FLIP amide:sc= -0.0413 F(o=-1.7!,f=-0.041) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.267 8.213 0.990 1.00 0.00 N ATOM 2 CA GLY A 1 2.253 9.006 0.326 1.00 0.00 C ATOM 3 C GLY A 1 2.192 8.750 -1.168 1.00 0.00 C ATOM 4 O GLY A 1 1.125 8.842 -1.772 1.00 0.00 O ATOM 0 H2 GLY A 1 3.265 8.428 2.008 1.00 0.00 H new ATOM 0 HA2 GLY A 1 1.281 8.788 0.767 1.00 0.00 H new ATOM 0 HA3 GLY A 1 2.452 10.063 0.501 1.00 0.00 H new ATOM 8 N VAL A 2 3.333 8.434 -1.770 1.00 0.00 N ATOM 9 CA VAL A 2 3.386 8.175 -3.204 1.00 0.00 C ATOM 10 C VAL A 2 2.945 6.741 -3.509 1.00 0.00 C ATOM 11 O VAL A 2 3.545 5.779 -3.030 1.00 0.00 O ATOM 12 CB VAL A 2 4.799 8.414 -3.768 1.00 0.00 C ATOM 13 CG1 VAL A 2 4.756 8.558 -5.280 1.00 0.00 C ATOM 14 CG2 VAL A 2 5.439 9.639 -3.128 1.00 0.00 C ATOM 0 H VAL A 2 4.229 8.351 -1.290 1.00 0.00 H new ATOM 0 HA VAL A 2 2.701 8.872 -3.687 1.00 0.00 H new ATOM 0 HB VAL A 2 5.412 7.546 -3.525 1.00 0.00 H new ATOM 0 HG11 VAL A 2 5.764 8.726 -5.658 1.00 0.00 H new ATOM 0 HG12 VAL A 2 4.350 7.647 -5.721 1.00 0.00 H new ATOM 0 HG13 VAL A 2 4.123 9.404 -5.547 1.00 0.00 H new ATOM 0 HG21 VAL A 2 6.436 9.787 -3.543 1.00 0.00 H new ATOM 0 HG22 VAL A 2 4.827 10.518 -3.332 1.00 0.00 H new ATOM 0 HG23 VAL A 2 5.512 9.490 -2.051 1.00 0.00 H new ATOM 24 N PRO A 3 1.872 6.571 -4.290 1.00 0.00 N ATOM 25 CA PRO A 3 1.332 5.256 -4.630 1.00 0.00 C ATOM 26 C PRO A 3 2.097 4.534 -5.738 1.00 0.00 C ATOM 27 O PRO A 3 1.499 4.050 -6.697 1.00 0.00 O ATOM 28 CB PRO A 3 -0.108 5.554 -5.082 1.00 0.00 C ATOM 29 CG PRO A 3 -0.301 7.031 -4.919 1.00 0.00 C ATOM 30 CD PRO A 3 1.070 7.641 -4.883 1.00 0.00 C ATOM 0 HA PRO A 3 1.404 4.582 -3.776 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -0.260 5.254 -6.119 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -0.828 4.999 -4.480 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -0.885 7.439 -5.744 1.00 0.00 H new ATOM 0 HG3 PRO A 3 -0.847 7.252 -4.002 1.00 0.00 H new ATOM 0 HD2 PRO A 3 1.422 7.909 -5.879 1.00 0.00 H new ATOM 0 HD3 PRO A 3 1.095 8.549 -4.281 1.00 0.00 H new ATOM 38 N ILE A 4 3.410 4.429 -5.594 1.00 0.00 N ATOM 39 CA ILE A 4 4.220 3.725 -6.593 1.00 0.00 C ATOM 40 C ILE A 4 4.367 2.251 -6.224 1.00 0.00 C ATOM 41 O ILE A 4 5.252 1.557 -6.719 1.00 0.00 O ATOM 42 CB ILE A 4 5.632 4.339 -6.801 1.00 0.00 C ATOM 43 CG1 ILE A 4 6.524 4.183 -5.554 1.00 0.00 C ATOM 44 CG2 ILE A 4 5.521 5.799 -7.213 1.00 0.00 C ATOM 45 CD1 ILE A 4 6.216 5.143 -4.425 1.00 0.00 C ATOM 0 H ILE A 4 3.936 4.814 -4.810 1.00 0.00 H new ATOM 0 HA ILE A 4 3.680 3.833 -7.534 1.00 0.00 H new ATOM 0 HB ILE A 4 6.114 3.784 -7.606 1.00 0.00 H new ATOM 0 HG12 ILE A 4 6.427 3.163 -5.181 1.00 0.00 H new ATOM 0 HG13 ILE A 4 7.564 4.316 -5.851 1.00 0.00 H new ATOM 0 HG21 ILE A 4 6.519 6.214 -7.355 1.00 0.00 H new ATOM 0 HG22 ILE A 4 4.962 5.872 -8.146 1.00 0.00 H new ATOM 0 HG23 ILE A 4 5.003 6.358 -6.434 1.00 0.00 H new ATOM 0 HD11 ILE A 4 6.895 4.956 -3.593 1.00 0.00 H new ATOM 0 HD12 ILE A 4 6.343 6.168 -4.774 1.00 0.00 H new ATOM 0 HD13 ILE A 4 5.188 4.997 -4.094 1.00 0.00 H new ATOM 57 N CYS A 5 3.491 1.785 -5.348 1.00 0.00 N ATOM 58 CA CYS A 5 3.513 0.400 -4.905 1.00 0.00 C ATOM 59 C CYS A 5 2.651 -0.460 -5.823 1.00 0.00 C ATOM 60 O CYS A 5 2.969 -1.615 -6.086 1.00 0.00 O ATOM 61 CB CYS A 5 3.010 0.311 -3.464 1.00 0.00 C ATOM 62 SG CYS A 5 3.650 1.635 -2.384 1.00 0.00 S ATOM 0 H CYS A 5 2.752 2.349 -4.928 1.00 0.00 H new ATOM 0 HA CYS A 5 4.537 0.028 -4.945 1.00 0.00 H new ATOM 0 HB2 CYS A 5 1.921 0.349 -3.465 1.00 0.00 H new ATOM 0 HB3 CYS A 5 3.294 -0.655 -3.048 1.00 0.00 H new ATOM 67 N GLY A 6 1.561 0.126 -6.311 1.00 0.00 N ATOM 68 CA GLY A 6 0.661 -0.588 -7.200 1.00 0.00 C ATOM 69 C GLY A 6 -0.084 -1.702 -6.494 1.00 0.00 C ATOM 70 O GLY A 6 -0.359 -2.745 -7.082 1.00 0.00 O ATOM 0 H GLY A 6 1.284 1.086 -6.106 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -0.057 0.113 -7.625 1.00 0.00 H new ATOM 0 HA3 GLY A 6 1.230 -1.005 -8.031 1.00 0.00 H new ATOM 74 N GLU A 7 -0.417 -1.475 -5.231 1.00 0.00 N ATOM 75 CA GLU A 7 -1.134 -2.456 -4.441 1.00 0.00 C ATOM 76 C GLU A 7 -2.353 -1.847 -3.780 1.00 0.00 C ATOM 77 O GLU A 7 -2.315 -0.707 -3.309 1.00 0.00 O ATOM 78 CB GLU A 7 -0.251 -3.039 -3.342 1.00 0.00 C ATOM 79 CG GLU A 7 0.820 -3.995 -3.818 1.00 0.00 C ATOM 80 CD GLU A 7 1.554 -4.622 -2.653 1.00 0.00 C ATOM 81 OE1 GLU A 7 2.230 -3.885 -1.904 1.00 0.00 O ATOM 82 OE2 GLU A 7 1.437 -5.844 -2.460 1.00 0.00 O ATOM 0 H GLU A 7 -0.198 -0.613 -4.732 1.00 0.00 H new ATOM 0 HA GLU A 7 -1.437 -3.243 -5.132 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.228 -2.218 -2.809 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.886 -3.558 -2.624 1.00 0.00 H new ATOM 0 HG2 GLU A 7 0.368 -4.776 -4.429 1.00 0.00 H new ATOM 0 HG3 GLU A 7 1.528 -3.464 -4.454 1.00 0.00 H new ATOM 89 N THR A 8 -3.414 -2.626 -3.707 1.00 0.00 N ATOM 90 CA THR A 8 -4.625 -2.197 -3.055 1.00 0.00 C ATOM 91 C THR A 8 -4.634 -2.744 -1.637 1.00 0.00 C ATOM 92 O THR A 8 -4.458 -3.944 -1.430 1.00 0.00 O ATOM 93 CB THR A 8 -5.869 -2.688 -3.799 1.00 0.00 C ATOM 94 OG1 THR A 8 -5.720 -4.074 -4.133 1.00 0.00 O ATOM 95 CG2 THR A 8 -6.110 -1.873 -5.061 1.00 0.00 C ATOM 0 H THR A 8 -3.457 -3.568 -4.097 1.00 0.00 H new ATOM 0 HA THR A 8 -4.649 -1.107 -3.049 1.00 0.00 H new ATOM 0 HB THR A 8 -6.731 -2.562 -3.144 1.00 0.00 H new ATOM 0 HG1 THR A 8 -5.265 -4.540 -3.401 1.00 0.00 H new ATOM 0 HG21 THR A 8 -7.000 -2.244 -5.569 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.254 -0.826 -4.796 1.00 0.00 H new ATOM 0 HG23 THR A 8 -5.249 -1.965 -5.723 1.00 0.00 H new ATOM 103 N CYS A 9 -4.829 -1.877 -0.668 1.00 0.00 N ATOM 104 CA CYS A 9 -4.839 -2.299 0.719 1.00 0.00 C ATOM 105 C CYS A 9 -6.265 -2.452 1.224 1.00 0.00 C ATOM 106 O CYS A 9 -6.559 -2.168 2.380 1.00 0.00 O ATOM 107 CB CYS A 9 -4.064 -1.310 1.595 1.00 0.00 C ATOM 108 SG CYS A 9 -3.564 -1.999 3.206 1.00 0.00 S ATOM 0 H CYS A 9 -4.982 -0.879 -0.812 1.00 0.00 H new ATOM 0 HA CYS A 9 -4.346 -3.269 0.780 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -3.174 -0.982 1.058 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -4.680 -0.426 1.763 1.00 0.00 H new ATOM 113 N THR A 10 -7.149 -2.910 0.350 1.00 0.00 N ATOM 114 CA THR A 10 -8.546 -3.105 0.701 1.00 0.00 C ATOM 115 C THR A 10 -8.692 -4.105 1.845 1.00 0.00 C ATOM 116 O THR A 10 -9.576 -3.970 2.689 1.00 0.00 O ATOM 117 CB THR A 10 -9.342 -3.598 -0.507 1.00 0.00 C ATOM 118 OG1 THR A 10 -8.572 -3.400 -1.703 1.00 0.00 O ATOM 119 CG2 THR A 10 -10.668 -2.862 -0.621 1.00 0.00 C ATOM 0 H THR A 10 -6.920 -3.155 -0.613 1.00 0.00 H new ATOM 0 HA THR A 10 -8.940 -2.141 1.024 1.00 0.00 H new ATOM 0 HB THR A 10 -9.550 -4.660 -0.375 1.00 0.00 H new ATOM 0 HG1 THR A 10 -9.082 -3.718 -2.477 1.00 0.00 H new ATOM 0 HG21 THR A 10 -11.216 -3.231 -1.488 1.00 0.00 H new ATOM 0 HG22 THR A 10 -11.257 -3.033 0.280 1.00 0.00 H new ATOM 0 HG23 THR A 10 -10.483 -1.794 -0.736 1.00 0.00 H new ATOM 127 N LEU A 11 -7.818 -5.104 1.863 1.00 0.00 N ATOM 128 CA LEU A 11 -7.844 -6.127 2.902 1.00 0.00 C ATOM 129 C LEU A 11 -6.818 -5.832 3.994 1.00 0.00 C ATOM 130 O LEU A 11 -6.515 -6.694 4.815 1.00 0.00 O ATOM 131 CB LEU A 11 -7.575 -7.506 2.293 1.00 0.00 C ATOM 132 CG LEU A 11 -8.585 -7.962 1.237 1.00 0.00 C ATOM 133 CD1 LEU A 11 -8.179 -9.309 0.660 1.00 0.00 C ATOM 134 CD2 LEU A 11 -9.984 -8.038 1.833 1.00 0.00 C ATOM 0 H LEU A 11 -7.081 -5.228 1.169 1.00 0.00 H new ATOM 0 HA LEU A 11 -8.836 -6.120 3.355 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -6.582 -7.499 1.843 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -7.556 -8.243 3.096 1.00 0.00 H new ATOM 0 HG LEU A 11 -8.594 -7.229 0.430 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -8.908 -9.618 -0.089 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -7.196 -9.225 0.197 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -8.142 -10.050 1.458 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -10.688 -8.364 1.068 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -9.990 -8.750 2.658 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -10.277 -7.054 2.201 1.00 0.00 H new ATOM 146 N GLY A 12 -6.297 -4.607 4.003 1.00 0.00 N ATOM 147 CA GLY A 12 -5.318 -4.220 5.005 1.00 0.00 C ATOM 148 C GLY A 12 -4.031 -5.020 4.914 1.00 0.00 C ATOM 149 O GLY A 12 -3.547 -5.544 5.916 1.00 0.00 O ATOM 0 H GLY A 12 -6.536 -3.875 3.334 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.090 -3.160 4.892 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -5.751 -4.349 5.997 1.00 0.00 H new ATOM 153 N THR A 13 -3.474 -5.120 3.713 1.00 0.00 N ATOM 154 CA THR A 13 -2.239 -5.865 3.503 1.00 0.00 C ATOM 155 C THR A 13 -1.499 -5.364 2.261 1.00 0.00 C ATOM 156 O THR A 13 -2.104 -5.166 1.207 1.00 0.00 O ATOM 157 CB THR A 13 -2.518 -7.379 3.344 1.00 0.00 C ATOM 158 OG1 THR A 13 -3.250 -7.872 4.473 1.00 0.00 O ATOM 159 CG2 THR A 13 -1.222 -8.167 3.204 1.00 0.00 C ATOM 0 H THR A 13 -3.858 -4.694 2.869 1.00 0.00 H new ATOM 0 HA THR A 13 -1.617 -5.705 4.384 1.00 0.00 H new ATOM 0 HB THR A 13 -3.109 -7.512 2.437 1.00 0.00 H new ATOM 0 HG1 THR A 13 -3.421 -8.830 4.359 1.00 0.00 H new ATOM 0 HG21 THR A 13 -1.451 -9.227 3.094 1.00 0.00 H new ATOM 0 HG22 THR A 13 -0.678 -7.820 2.325 1.00 0.00 H new ATOM 0 HG23 THR A 13 -0.608 -8.019 4.092 1.00 0.00 H new ATOM 167 N CYS A 14 -0.189 -5.182 2.397 1.00 0.00 N ATOM 168 CA CYS A 14 0.661 -4.731 1.301 1.00 0.00 C ATOM 169 C CYS A 14 1.946 -5.543 1.314 1.00 0.00 C ATOM 170 O CYS A 14 2.534 -5.758 2.376 1.00 0.00 O ATOM 171 CB CYS A 14 1.002 -3.244 1.433 1.00 0.00 C ATOM 172 SG CYS A 14 -0.428 -2.148 1.731 1.00 0.00 S ATOM 0 H CYS A 14 0.313 -5.343 3.270 1.00 0.00 H new ATOM 0 HA CYS A 14 0.123 -4.872 0.363 1.00 0.00 H new ATOM 0 HB2 CYS A 14 1.712 -3.121 2.251 1.00 0.00 H new ATOM 0 HB3 CYS A 14 1.506 -2.920 0.522 1.00 0.00 H new ATOM 177 N TYR A 15 2.376 -6.003 0.152 1.00 0.00 N ATOM 178 CA TYR A 15 3.585 -6.792 0.048 1.00 0.00 C ATOM 179 C TYR A 15 4.790 -5.887 -0.152 1.00 0.00 C ATOM 180 O TYR A 15 5.918 -6.247 0.196 1.00 0.00 O ATOM 181 CB TYR A 15 3.484 -7.798 -1.100 1.00 0.00 C ATOM 182 CG TYR A 15 2.452 -8.889 -0.886 1.00 0.00 C ATOM 183 CD1 TYR A 15 1.108 -8.585 -0.697 1.00 0.00 C ATOM 184 CD2 TYR A 15 2.826 -10.227 -0.880 1.00 0.00 C ATOM 185 CE1 TYR A 15 0.169 -9.580 -0.507 1.00 0.00 C ATOM 186 CE2 TYR A 15 1.892 -11.228 -0.692 1.00 0.00 C ATOM 187 CZ TYR A 15 0.566 -10.900 -0.505 1.00 0.00 C ATOM 188 OH TYR A 15 -0.366 -11.894 -0.317 1.00 0.00 O ATOM 0 H TYR A 15 1.901 -5.841 -0.736 1.00 0.00 H new ATOM 0 HA TYR A 15 3.710 -7.346 0.978 1.00 0.00 H new ATOM 0 HB2 TYR A 15 3.243 -7.261 -2.018 1.00 0.00 H new ATOM 0 HB3 TYR A 15 4.460 -8.261 -1.248 1.00 0.00 H new ATOM 0 HD1 TYR A 15 0.793 -7.552 -0.699 1.00 0.00 H new ATOM 0 HD2 TYR A 15 3.864 -10.489 -1.025 1.00 0.00 H new ATOM 0 HE1 TYR A 15 -0.870 -9.325 -0.361 1.00 0.00 H new ATOM 0 HE2 TYR A 15 2.200 -12.263 -0.692 1.00 0.00 H new ATOM 0 HH TYR A 15 0.077 -12.768 -0.344 1.00 0.00 H new ATOM 198 N THR A 16 4.552 -4.712 -0.720 1.00 0.00 N ATOM 199 CA THR A 16 5.625 -3.763 -0.966 1.00 0.00 C ATOM 200 C THR A 16 6.091 -3.116 0.340 1.00 0.00 C ATOM 201 O THR A 16 5.482 -2.158 0.835 1.00 0.00 O ATOM 202 CB THR A 16 5.196 -2.672 -1.965 1.00 0.00 C ATOM 203 OG1 THR A 16 4.480 -3.262 -3.054 1.00 0.00 O ATOM 204 CG2 THR A 16 6.406 -1.934 -2.512 1.00 0.00 C ATOM 0 H THR A 16 3.629 -4.396 -1.017 1.00 0.00 H new ATOM 0 HA THR A 16 6.454 -4.320 -1.402 1.00 0.00 H new ATOM 0 HB THR A 16 4.556 -1.964 -1.438 1.00 0.00 H new ATOM 0 HG1 THR A 16 3.517 -3.184 -2.892 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.078 -1.169 -3.215 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.948 -1.464 -1.691 1.00 0.00 H new ATOM 0 HG23 THR A 16 7.062 -2.639 -3.023 1.00 0.00 H new ATOM 212 N ALA A 17 7.170 -3.659 0.897 1.00 0.00 N ATOM 213 CA ALA A 17 7.731 -3.164 2.146 1.00 0.00 C ATOM 214 C ALA A 17 8.033 -1.674 2.060 1.00 0.00 C ATOM 215 O ALA A 17 8.701 -1.211 1.127 1.00 0.00 O ATOM 216 CB ALA A 17 8.989 -3.942 2.503 1.00 0.00 C ATOM 0 H ALA A 17 7.676 -4.449 0.497 1.00 0.00 H new ATOM 0 HA ALA A 17 6.991 -3.311 2.932 1.00 0.00 H new ATOM 0 HB1 ALA A 17 9.399 -3.562 3.439 1.00 0.00 H new ATOM 0 HB2 ALA A 17 8.744 -4.998 2.616 1.00 0.00 H new ATOM 0 HB3 ALA A 17 9.727 -3.824 1.710 1.00 0.00 H new ATOM 222 N GLY A 18 7.530 -0.925 3.027 1.00 0.00 N ATOM 223 CA GLY A 18 7.741 0.503 3.043 1.00 0.00 C ATOM 224 C GLY A 18 6.486 1.268 2.677 1.00 0.00 C ATOM 225 O GLY A 18 6.394 2.470 2.917 1.00 0.00 O ATOM 0 H GLY A 18 6.976 -1.284 3.805 1.00 0.00 H new ATOM 0 HA2 GLY A 18 8.075 0.809 4.034 1.00 0.00 H new ATOM 0 HA3 GLY A 18 8.538 0.759 2.345 1.00 0.00 H new ATOM 229 N CYS A 19 5.519 0.575 2.091 1.00 0.00 N ATOM 230 CA CYS A 19 4.273 1.210 1.697 1.00 0.00 C ATOM 231 C CYS A 19 3.263 1.175 2.838 1.00 0.00 C ATOM 232 O CYS A 19 3.085 0.151 3.498 1.00 0.00 O ATOM 233 CB CYS A 19 3.700 0.535 0.450 1.00 0.00 C ATOM 234 SG CYS A 19 4.784 0.661 -1.011 1.00 0.00 S ATOM 0 H CYS A 19 5.574 -0.421 1.880 1.00 0.00 H new ATOM 0 HA CYS A 19 4.481 2.253 1.460 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.518 -0.517 0.668 1.00 0.00 H new ATOM 0 HB3 CYS A 19 2.734 0.983 0.216 1.00 0.00 H new ATOM 239 N SER A 20 2.612 2.305 3.062 1.00 0.00 N ATOM 240 CA SER A 20 1.619 2.440 4.109 1.00 0.00 C ATOM 241 C SER A 20 0.244 2.046 3.581 1.00 0.00 C ATOM 242 O SER A 20 -0.006 2.099 2.375 1.00 0.00 O ATOM 243 CB SER A 20 1.606 3.881 4.616 1.00 0.00 C ATOM 244 OG SER A 20 2.918 4.308 4.946 1.00 0.00 O ATOM 0 H SER A 20 2.760 3.156 2.519 1.00 0.00 H new ATOM 0 HA SER A 20 1.872 1.776 4.936 1.00 0.00 H new ATOM 0 HB2 SER A 20 1.186 4.536 3.853 1.00 0.00 H new ATOM 0 HB3 SER A 20 0.962 3.958 5.492 1.00 0.00 H new ATOM 0 HG SER A 20 2.890 5.233 5.267 1.00 0.00 H new ATOM 250 N CYS A 21 -0.636 1.634 4.479 1.00 0.00 N ATOM 251 CA CYS A 21 -1.970 1.211 4.089 1.00 0.00 C ATOM 252 C CYS A 21 -2.942 2.384 4.043 1.00 0.00 C ATOM 253 O CYS A 21 -3.688 2.629 4.992 1.00 0.00 O ATOM 254 CB CYS A 21 -2.490 0.143 5.050 1.00 0.00 C ATOM 255 SG CYS A 21 -4.088 -0.581 4.557 1.00 0.00 S ATOM 0 H CYS A 21 -0.451 1.584 5.481 1.00 0.00 H new ATOM 0 HA CYS A 21 -1.901 0.792 3.085 1.00 0.00 H new ATOM 0 HB2 CYS A 21 -1.750 -0.654 5.127 1.00 0.00 H new ATOM 0 HB3 CYS A 21 -2.592 0.581 6.043 1.00 0.00 H new ATOM 260 N SER A 22 -2.956 3.082 2.920 1.00 0.00 N ATOM 261 CA SER A 22 -3.864 4.194 2.725 1.00 0.00 C ATOM 262 C SER A 22 -5.140 3.647 2.101 1.00 0.00 C ATOM 263 O SER A 22 -5.418 3.897 0.928 1.00 0.00 O ATOM 264 CB SER A 22 -3.226 5.249 1.819 1.00 0.00 C ATOM 265 OG SER A 22 -1.925 5.584 2.275 1.00 0.00 O ATOM 0 H SER A 22 -2.344 2.895 2.126 1.00 0.00 H new ATOM 0 HA SER A 22 -4.089 4.674 3.677 1.00 0.00 H new ATOM 0 HB2 SER A 22 -3.173 4.873 0.797 1.00 0.00 H new ATOM 0 HB3 SER A 22 -3.850 6.142 1.798 1.00 0.00 H new ATOM 0 HG SER A 22 -1.294 5.536 1.527 1.00 0.00 H new ATOM 271 N TRP A 23 -5.857 2.843 2.894 1.00 0.00 N ATOM 272 CA TRP A 23 -7.083 2.164 2.466 1.00 0.00 C ATOM 273 C TRP A 23 -7.880 2.973 1.445 1.00 0.00 C ATOM 274 O TRP A 23 -8.205 4.138 1.678 1.00 0.00 O ATOM 275 CB TRP A 23 -7.974 1.868 3.672 1.00 0.00 C ATOM 276 CG TRP A 23 -9.024 0.837 3.384 1.00 0.00 C ATOM 277 CD1 TRP A 23 -8.836 -0.508 3.291 1.00 0.00 C ATOM 278 CD2 TRP A 23 -10.414 1.067 3.122 1.00 0.00 C ATOM 279 NE1 TRP A 23 -10.021 -1.136 3.003 1.00 0.00 N ATOM 280 CE2 TRP A 23 -11.008 -0.190 2.895 1.00 0.00 C ATOM 281 CE3 TRP A 23 -11.216 2.211 3.065 1.00 0.00 C ATOM 282 CZ2 TRP A 23 -12.364 -0.333 2.615 1.00 0.00 C ATOM 283 CZ3 TRP A 23 -12.561 2.066 2.786 1.00 0.00 C ATOM 284 CH2 TRP A 23 -13.124 0.803 2.565 1.00 0.00 C ATOM 0 H TRP A 23 -5.599 2.644 3.861 1.00 0.00 H new ATOM 0 HA TRP A 23 -6.772 1.236 1.987 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -7.354 1.526 4.500 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -8.457 2.790 3.995 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -7.889 -1.009 3.425 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -10.147 -2.142 2.888 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -10.792 3.189 3.236 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -12.800 -1.306 2.443 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -13.190 2.943 2.737 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -14.180 0.724 2.351 1.00 0.00 H new ATOM 295 N PRO A 24 -8.197 2.365 0.291 1.00 0.00 N ATOM 296 CA PRO A 24 -7.838 0.989 -0.034 1.00 0.00 C ATOM 297 C PRO A 24 -6.600 0.864 -0.937 1.00 0.00 C ATOM 298 O PRO A 24 -6.552 -0.011 -1.802 1.00 0.00 O ATOM 299 CB PRO A 24 -9.083 0.540 -0.793 1.00 0.00 C ATOM 300 CG PRO A 24 -9.568 1.770 -1.506 1.00 0.00 C ATOM 301 CD PRO A 24 -8.961 2.968 -0.804 1.00 0.00 C ATOM 0 HA PRO A 24 -7.575 0.407 0.849 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -8.849 -0.258 -1.497 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -9.842 0.153 -0.113 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -9.271 1.748 -2.555 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -10.657 1.823 -1.484 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -8.321 3.544 -1.472 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -9.728 3.648 -0.433 1.00 0.00 H new ATOM 309 N VAL A 25 -5.604 1.728 -0.759 1.00 0.00 N ATOM 310 CA VAL A 25 -4.402 1.683 -1.597 1.00 0.00 C ATOM 311 C VAL A 25 -3.115 1.780 -0.768 1.00 0.00 C ATOM 312 O VAL A 25 -3.044 2.518 0.210 1.00 0.00 O ATOM 313 CB VAL A 25 -4.409 2.827 -2.645 1.00 0.00 C ATOM 314 CG1 VAL A 25 -3.205 2.732 -3.573 1.00 0.00 C ATOM 315 CG2 VAL A 25 -5.698 2.821 -3.454 1.00 0.00 C ATOM 0 H VAL A 25 -5.601 2.462 -0.051 1.00 0.00 H new ATOM 0 HA VAL A 25 -4.419 0.718 -2.104 1.00 0.00 H new ATOM 0 HB VAL A 25 -4.348 3.769 -2.100 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -3.238 3.547 -4.296 1.00 0.00 H new ATOM 0 HG12 VAL A 25 -2.288 2.803 -2.988 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -3.226 1.778 -4.100 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -5.675 3.633 -4.181 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -5.795 1.869 -3.976 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -6.548 2.956 -2.785 1.00 0.00 H new ATOM 325 N CYS A 26 -2.089 1.047 -1.177 1.00 0.00 N ATOM 326 CA CYS A 26 -0.811 1.078 -0.491 1.00 0.00 C ATOM 327 C CYS A 26 0.049 2.189 -1.090 1.00 0.00 C ATOM 328 O CYS A 26 0.282 2.214 -2.302 1.00 0.00 O ATOM 329 CB CYS A 26 -0.105 -0.270 -0.639 1.00 0.00 C ATOM 330 SG CYS A 26 -1.112 -1.700 -0.128 1.00 0.00 S ATOM 0 H CYS A 26 -2.120 0.423 -1.983 1.00 0.00 H new ATOM 0 HA CYS A 26 -0.970 1.272 0.570 1.00 0.00 H new ATOM 0 HB2 CYS A 26 0.190 -0.401 -1.680 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.811 -0.255 -0.048 1.00 0.00 H new ATOM 335 N THR A 27 0.501 3.118 -0.257 1.00 0.00 N ATOM 336 CA THR A 27 1.311 4.230 -0.735 1.00 0.00 C ATOM 337 C THR A 27 2.624 4.327 0.035 1.00 0.00 C ATOM 338 O THR A 27 2.643 4.272 1.261 1.00 0.00 O ATOM 339 CB THR A 27 0.556 5.572 -0.604 1.00 0.00 C ATOM 340 OG1 THR A 27 0.295 5.861 0.776 1.00 0.00 O ATOM 341 CG2 THR A 27 -0.756 5.543 -1.373 1.00 0.00 C ATOM 0 H THR A 27 0.322 3.124 0.747 1.00 0.00 H new ATOM 0 HA THR A 27 1.522 4.037 -1.787 1.00 0.00 H new ATOM 0 HB THR A 27 1.189 6.352 -1.027 1.00 0.00 H new ATOM 0 HG1 THR A 27 1.019 5.499 1.329 1.00 0.00 H new ATOM 0 HG21 THR A 27 -1.264 6.501 -1.262 1.00 0.00 H new ATOM 0 HG22 THR A 27 -0.555 5.359 -2.428 1.00 0.00 H new ATOM 0 HG23 THR A 27 -1.390 4.748 -0.981 1.00 0.00 H new ATOM 349 N ARG A 28 3.720 4.496 -0.682 1.00 0.00 N ATOM 350 CA ARG A 28 5.018 4.627 -0.051 1.00 0.00 C ATOM 351 C ARG A 28 5.277 6.090 0.260 1.00 0.00 C ATOM 352 O ARG A 28 5.499 6.895 -0.647 1.00 0.00 O ATOM 353 CB ARG A 28 6.120 4.084 -0.958 1.00 0.00 C ATOM 354 CG ARG A 28 7.516 4.245 -0.380 1.00 0.00 C ATOM 355 CD ARG A 28 8.580 3.832 -1.383 1.00 0.00 C ATOM 356 NE ARG A 28 8.476 2.416 -1.749 1.00 0.00 N ATOM 357 CZ ARG A 28 8.776 1.404 -0.930 1.00 0.00 C ATOM 358 NH1 ARG A 28 9.292 1.636 0.272 1.00 0.00 N ATOM 359 NH2 ARG A 28 8.582 0.152 -1.324 1.00 0.00 N ATOM 0 H ARG A 28 3.736 4.546 -1.701 1.00 0.00 H new ATOM 0 HA ARG A 28 5.022 4.047 0.872 1.00 0.00 H new ATOM 0 HB2 ARG A 28 5.934 3.027 -1.149 1.00 0.00 H new ATOM 0 HB3 ARG A 28 6.073 4.595 -1.920 1.00 0.00 H new ATOM 0 HG2 ARG A 28 7.673 5.283 -0.087 1.00 0.00 H new ATOM 0 HG3 ARG A 28 7.610 3.641 0.523 1.00 0.00 H new ATOM 0 HD2 ARG A 28 8.489 4.445 -2.280 1.00 0.00 H new ATOM 0 HD3 ARG A 28 9.567 4.026 -0.963 1.00 0.00 H new ATOM 0 HE ARG A 28 8.154 2.189 -2.690 1.00 0.00 H new ATOM 0 HH11 ARG A 28 9.463 2.594 0.577 1.00 0.00 H new ATOM 0 HH12 ARG A 28 9.517 0.856 0.889 1.00 0.00 H new ATOM 0 HH21 ARG A 28 8.204 -0.038 -2.252 1.00 0.00 H new ATOM 0 HH22 ARG A 28 8.811 -0.621 -0.699 1.00 0.00 H new ATOM 373 N ASN A 29 5.220 6.426 1.545 1.00 0.00 N ATOM 374 CA ASN A 29 5.426 7.801 2.001 1.00 0.00 C ATOM 375 C ASN A 29 4.443 8.741 1.311 1.00 0.00 C ATOM 376 O ASN A 29 4.742 9.909 1.071 1.00 0.00 O ATOM 377 CB ASN A 29 6.871 8.253 1.740 1.00 0.00 C ATOM 378 CG ASN A 29 7.887 7.563 2.637 1.00 0.00 C ATOM 379 OD1 ASN A 29 7.421 6.927 3.704 1.00 0.00 O flip ATOM 380 ND2 ASN A 29 9.088 7.616 2.384 1.00 0.00 N flip ATOM 0 H ASN A 29 5.032 5.761 2.295 1.00 0.00 H new ATOM 0 HA ASN A 29 5.247 7.835 3.076 1.00 0.00 H new ATOM 0 HB2 ASN A 29 7.124 8.056 0.698 1.00 0.00 H new ATOM 0 HB3 ASN A 29 6.940 9.331 1.887 1.00 0.00 H new ATOM 0 HD21 ASN A 29 9.413 8.113 1.555 1.00 0.00 H new ATOM 0 HD22 ASN A 29 9.760 7.163 3.003 1.00 0.00 H new TER 387 ASN A 29