USER MOD reduce.3.24.130724 H: found=0, std=0, add=158, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 158 hydrogens (19 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 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 28 3HD H1 : A 28 3HD C1 : A 2 THR OG1 :(H bumps) USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -0.582 K(o=-0.58,f=-6.1!) USER MOD Single : A 11 ASN : amide:sc= -0.0561 K(o=-0.056,f=-1.4) USER MOD Single : A 17 ASN : amide:sc= -2.64! K(o=-2.6!,f=-0.35) USER MOD Single : A 20 ASN : amide:sc= -1.84! K(o=-1.8!,f=0.29) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD Single : A 28 3HD O2 : rot 157:sc= 0.0638 USER MOD Single : A 28 3HD O4 : rot -147:sc= -2.65! USER MOD Single : A 28 3HD O6 : rot 180:sc= 0.926 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 13.019 3.073 -5.857 1.00 34.35 N HETATM 2 CA PCA A 1 12.390 2.034 -5.026 1.00 31.14 C HETATM 3 CB PCA A 1 13.370 0.858 -5.101 1.00 53.32 C HETATM 4 CG PCA A 1 14.674 1.482 -5.601 1.00 1.53 C HETATM 5 CD PCA A 1 14.293 2.852 -6.156 1.00 73.42 C HETATM 6 OE PCA A 1 15.027 3.644 -6.783 1.00 43.51 O HETATM 7 C PCA A 1 12.183 2.499 -3.588 1.00 71.14 C HETATM 8 O PCA A 1 13.140 2.491 -2.814 1.00 24.24 O HETATM 0 H2 PCA A 1 13.141 2.716 -6.826 1.00 34.35 H new HETATM 0 HA PCA A 1 11.392 1.773 -5.379 1.00 31.14 H new HETATM 0 HB2 PCA A 1 13.502 0.388 -4.126 1.00 53.32 H new HETATM 0 HB3 PCA A 1 13.012 0.085 -5.782 1.00 53.32 H new HETATM 0 HG2 PCA A 1 15.398 1.575 -4.792 1.00 1.53 H new HETATM 0 HG3 PCA A 1 15.134 0.862 -6.371 1.00 1.53 H new ATOM 15 N THR A 2 10.960 2.893 -3.248 1.00 33.54 N ATOM 16 CA THR A 2 10.653 3.357 -1.900 1.00 1.51 C ATOM 17 C THR A 2 9.363 2.725 -1.389 1.00 12.31 C ATOM 18 O THR A 2 8.559 2.212 -2.168 1.00 55.44 O ATOM 19 CB THR A 2 10.529 4.882 -1.879 1.00 60.54 C ATOM 20 OG1 THR A 2 9.375 5.318 -2.608 1.00 63.32 O ATOM 21 CG2 THR A 2 11.750 5.533 -2.493 1.00 40.41 C ATOM 0 H THR A 2 10.165 2.900 -3.888 1.00 33.54 H new ATOM 0 HA THR A 2 11.470 3.056 -1.244 1.00 1.51 H new ATOM 0 HB THR A 2 10.436 5.177 -0.834 1.00 60.54 H new ATOM 0 HG21 THR A 2 11.637 6.617 -2.466 1.00 40.41 H new ATOM 0 HG22 THR A 2 12.638 5.247 -1.929 1.00 40.41 H new ATOM 0 HG23 THR A 2 11.856 5.205 -3.527 1.00 40.41 H new ATOM 28 N CYS A 3 9.170 2.766 -0.075 1.00 14.25 N ATOM 29 CA CYS A 3 7.976 2.199 0.541 1.00 62.24 C ATOM 30 C CYS A 3 7.355 3.179 1.533 1.00 0.35 C ATOM 31 O CYS A 3 8.035 3.689 2.423 1.00 45.24 O ATOM 32 CB CYS A 3 8.315 0.883 1.245 1.00 71.41 C ATOM 33 SG CYS A 3 8.293 -0.574 0.151 1.00 20.31 S ATOM 0 H CYS A 3 9.825 3.186 0.584 1.00 14.25 H new ATOM 0 HA CYS A 3 7.249 2.003 -0.247 1.00 62.24 H new ATOM 0 HB2 CYS A 3 9.303 0.969 1.697 1.00 71.41 H new ATOM 0 HB3 CYS A 3 7.606 0.725 2.057 1.00 71.41 H new ATOM 38 N VAL A 4 6.062 3.440 1.370 1.00 51.12 N ATOM 39 CA VAL A 4 5.351 4.362 2.249 1.00 52.53 C ATOM 40 C VAL A 4 4.522 3.612 3.287 1.00 11.02 C ATOM 41 O VAL A 4 4.391 2.389 3.226 1.00 42.12 O ATOM 42 CB VAL A 4 4.427 5.303 1.451 1.00 52.01 C ATOM 43 CG1 VAL A 4 5.229 6.103 0.436 1.00 42.02 C ATOM 44 CG2 VAL A 4 3.319 4.517 0.766 1.00 53.34 C ATOM 0 H VAL A 4 5.485 3.026 0.638 1.00 51.12 H new ATOM 0 HA VAL A 4 6.110 4.956 2.758 1.00 52.53 H new ATOM 0 HB VAL A 4 3.964 6.001 2.148 1.00 52.01 H new ATOM 0 HG11 VAL A 4 4.560 6.762 -0.118 1.00 42.02 H new ATOM 0 HG12 VAL A 4 5.979 6.700 0.954 1.00 42.02 H new ATOM 0 HG13 VAL A 4 5.723 5.421 -0.257 1.00 42.02 H new ATOM 0 HG21 VAL A 4 2.679 5.201 0.209 1.00 53.34 H new ATOM 0 HG22 VAL A 4 3.758 3.791 0.081 1.00 53.34 H new ATOM 0 HG23 VAL A 4 2.726 3.995 1.517 1.00 53.34 H new ATOM 54 N SER A 5 3.964 4.354 4.237 1.00 73.15 N ATOM 55 CA SER A 5 3.145 3.763 5.289 1.00 63.12 C ATOM 56 C SER A 5 1.930 3.052 4.703 1.00 62.42 C ATOM 57 O SER A 5 1.772 1.841 4.861 1.00 23.35 O ATOM 58 CB SER A 5 2.694 4.840 6.277 1.00 12.11 C ATOM 59 OG SER A 5 1.936 4.278 7.335 1.00 21.42 O ATOM 0 H SER A 5 4.064 5.367 4.300 1.00 73.15 H new ATOM 0 HA SER A 5 3.752 3.027 5.815 1.00 63.12 H new ATOM 0 HB2 SER A 5 3.566 5.353 6.683 1.00 12.11 H new ATOM 0 HB3 SER A 5 2.097 5.589 5.756 1.00 12.11 H new ATOM 0 HG SER A 5 1.661 4.987 7.953 1.00 21.42 H new ATOM 65 N CYS A 6 1.072 3.810 4.028 1.00 61.33 N ATOM 66 CA CYS A 6 -0.130 3.249 3.422 1.00 11.43 C ATOM 67 C CYS A 6 -0.525 4.013 2.163 1.00 41.33 C ATOM 68 O CYS A 6 -0.562 5.243 2.158 1.00 41.11 O ATOM 69 CB CYS A 6 -1.298 3.291 4.409 1.00 20.24 C ATOM 70 SG CYS A 6 -1.117 2.209 5.861 1.00 32.33 S ATOM 0 H CYS A 6 1.187 4.814 3.887 1.00 61.33 H new ATOM 0 HA CYS A 6 0.094 2.216 3.156 1.00 11.43 H new ATOM 0 HB2 CYS A 6 -1.427 4.317 4.753 1.00 20.24 H new ATOM 0 HB3 CYS A 6 -2.211 3.015 3.881 1.00 20.24 H new ATOM 75 N VAL A 7 -0.847 3.276 1.107 1.00 31.20 N ATOM 76 CA VAL A 7 -1.274 3.884 -0.147 1.00 5.31 C ATOM 77 C VAL A 7 -2.679 3.412 -0.497 1.00 40.04 C ATOM 78 O VAL A 7 -2.926 2.215 -0.624 1.00 3.05 O ATOM 79 CB VAL A 7 -0.317 3.544 -1.307 1.00 0.12 C ATOM 80 CG1 VAL A 7 0.929 4.414 -1.243 1.00 0.33 C ATOM 81 CG2 VAL A 7 0.052 2.068 -1.283 1.00 11.00 C ATOM 0 H VAL A 7 -0.821 2.256 1.094 1.00 31.20 H new ATOM 0 HA VAL A 7 -1.264 4.965 -0.008 1.00 5.31 H new ATOM 0 HB VAL A 7 -0.829 3.750 -2.247 1.00 0.12 H new ATOM 0 HG11 VAL A 7 1.593 4.160 -2.069 1.00 0.33 H new ATOM 0 HG12 VAL A 7 0.644 5.464 -1.316 1.00 0.33 H new ATOM 0 HG13 VAL A 7 1.444 4.243 -0.298 1.00 0.33 H new ATOM 0 HG21 VAL A 7 0.728 1.848 -2.109 1.00 11.00 H new ATOM 0 HG22 VAL A 7 0.544 1.831 -0.339 1.00 11.00 H new ATOM 0 HG23 VAL A 7 -0.851 1.466 -1.383 1.00 11.00 H new ATOM 91 N ASN A 8 -3.603 4.355 -0.633 1.00 74.42 N ATOM 92 CA ASN A 8 -4.987 4.020 -0.945 1.00 21.42 C ATOM 93 C ASN A 8 -5.167 3.678 -2.419 1.00 74.44 C ATOM 94 O ASN A 8 -4.499 4.238 -3.288 1.00 21.21 O ATOM 95 CB ASN A 8 -5.913 5.175 -0.555 1.00 21.50 C ATOM 96 CG ASN A 8 -7.333 4.715 -0.299 1.00 2.31 C ATOM 97 OD1 ASN A 8 -7.978 4.132 -1.172 1.00 54.42 O ATOM 98 ND2 ASN A 8 -7.830 4.976 0.903 1.00 75.41 N ATOM 0 H ASN A 8 -3.421 5.354 -0.533 1.00 74.42 H new ATOM 0 HA ASN A 8 -5.251 3.136 -0.365 1.00 21.42 H new ATOM 0 HB2 ASN A 8 -5.525 5.662 0.340 1.00 21.50 H new ATOM 0 HB3 ASN A 8 -5.913 5.921 -1.350 1.00 21.50 H new ATOM 0 HD21 ASN A 8 -8.782 4.691 1.134 1.00 75.41 H new ATOM 0 HD22 ASN A 8 -7.260 5.461 1.596 1.00 75.41 H new ATOM 105 N PHE A 9 -6.082 2.752 -2.685 1.00 22.43 N ATOM 106 CA PHE A 9 -6.376 2.317 -4.043 1.00 14.11 C ATOM 107 C PHE A 9 -7.874 2.096 -4.215 1.00 23.35 C ATOM 108 O PHE A 9 -8.503 1.391 -3.421 1.00 33.20 O ATOM 109 CB PHE A 9 -5.619 1.028 -4.368 1.00 12.00 C ATOM 110 CG PHE A 9 -4.125 1.176 -4.318 1.00 51.04 C ATOM 111 CD1 PHE A 9 -3.502 2.258 -4.916 1.00 12.30 C ATOM 112 CD2 PHE A 9 -3.345 0.228 -3.675 1.00 60.32 C ATOM 113 CE1 PHE A 9 -2.127 2.395 -4.872 1.00 13.32 C ATOM 114 CE2 PHE A 9 -1.970 0.359 -3.628 1.00 53.44 C ATOM 115 CZ PHE A 9 -1.361 1.443 -4.228 1.00 52.24 C ATOM 0 H PHE A 9 -6.637 2.285 -1.968 1.00 22.43 H new ATOM 0 HA PHE A 9 -6.052 3.098 -4.731 1.00 14.11 H new ATOM 0 HB2 PHE A 9 -5.922 0.252 -3.665 1.00 12.00 H new ATOM 0 HB3 PHE A 9 -5.908 0.688 -5.362 1.00 12.00 H new ATOM 0 HD1 PHE A 9 -4.097 3.004 -5.423 1.00 12.30 H new ATOM 0 HD2 PHE A 9 -3.817 -0.622 -3.205 1.00 60.32 H new ATOM 0 HE1 PHE A 9 -1.653 3.245 -5.340 1.00 13.32 H new ATOM 0 HE2 PHE A 9 -1.373 -0.386 -3.123 1.00 53.44 H new ATOM 0 HZ PHE A 9 -0.287 1.547 -4.194 1.00 52.24 H new ATOM 125 N GLY A 10 -8.442 2.703 -5.251 1.00 53.24 N ATOM 126 CA GLY A 10 -9.864 2.564 -5.505 1.00 62.22 C ATOM 127 C GLY A 10 -10.715 3.097 -4.367 1.00 74.14 C ATOM 128 O GLY A 10 -11.903 2.789 -4.276 1.00 0.24 O ATOM 0 H GLY A 10 -7.943 3.289 -5.920 1.00 53.24 H new ATOM 0 HA2 GLY A 10 -10.119 3.093 -6.423 1.00 62.22 H new ATOM 0 HA3 GLY A 10 -10.099 1.512 -5.668 1.00 62.22 H new ATOM 132 N ASN A 11 -10.107 3.900 -3.496 1.00 2.20 N ATOM 133 CA ASN A 11 -10.821 4.476 -2.361 1.00 41.42 C ATOM 134 C ASN A 11 -11.429 3.381 -1.489 1.00 60.45 C ATOM 135 O ASN A 11 -12.608 3.433 -1.141 1.00 20.23 O ATOM 136 CB ASN A 11 -11.915 5.426 -2.850 1.00 74.54 C ATOM 137 CG ASN A 11 -11.406 6.839 -3.051 1.00 5.03 C ATOM 138 OD1 ASN A 11 -10.203 7.095 -2.986 1.00 41.21 O ATOM 139 ND2 ASN A 11 -12.322 7.769 -3.299 1.00 65.23 N ATOM 0 H ASN A 11 -9.124 4.165 -3.555 1.00 2.20 H new ATOM 0 HA ASN A 11 -10.107 5.038 -1.759 1.00 41.42 H new ATOM 0 HB2 ASN A 11 -12.323 5.053 -3.789 1.00 74.54 H new ATOM 0 HB3 ASN A 11 -12.732 5.436 -2.129 1.00 74.54 H new ATOM 0 HD21 ASN A 11 -12.039 8.738 -3.444 1.00 65.23 H new ATOM 0 HD22 ASN A 11 -13.309 7.514 -3.344 1.00 65.23 H new ATOM 146 N GLY A 12 -10.616 2.387 -1.141 1.00 41.34 N ATOM 147 CA GLY A 12 -11.099 1.296 -0.314 1.00 1.14 C ATOM 148 C GLY A 12 -9.996 0.353 0.127 1.00 65.22 C ATOM 149 O GLY A 12 -10.029 -0.167 1.244 1.00 21.34 O ATOM 0 H GLY A 12 -9.636 2.318 -1.416 1.00 41.34 H new ATOM 0 HA2 GLY A 12 -11.592 1.706 0.567 1.00 1.14 H new ATOM 0 HA3 GLY A 12 -11.851 0.733 -0.867 1.00 1.14 H new ATOM 153 N PHE A 13 -9.019 0.123 -0.746 1.00 11.10 N ATOM 154 CA PHE A 13 -7.913 -0.773 -0.426 1.00 23.23 C ATOM 155 C PHE A 13 -6.632 0.008 -0.157 1.00 2.00 C ATOM 156 O PHE A 13 -6.466 1.130 -0.629 1.00 52.14 O ATOM 157 CB PHE A 13 -7.685 -1.764 -1.569 1.00 33.44 C ATOM 158 CG PHE A 13 -8.659 -2.909 -1.574 1.00 22.43 C ATOM 159 CD1 PHE A 13 -9.896 -2.780 -2.186 1.00 24.21 C ATOM 160 CD2 PHE A 13 -8.338 -4.112 -0.966 1.00 24.43 C ATOM 161 CE1 PHE A 13 -10.793 -3.831 -2.193 1.00 11.53 C ATOM 162 CE2 PHE A 13 -9.232 -5.165 -0.970 1.00 2.00 C ATOM 163 CZ PHE A 13 -10.460 -5.025 -1.584 1.00 51.15 C ATOM 0 H PHE A 13 -8.971 0.542 -1.675 1.00 11.10 H new ATOM 0 HA PHE A 13 -8.178 -1.321 0.478 1.00 23.23 H new ATOM 0 HB2 PHE A 13 -7.755 -1.233 -2.519 1.00 33.44 H new ATOM 0 HB3 PHE A 13 -6.672 -2.160 -1.499 1.00 33.44 H new ATOM 0 HD1 PHE A 13 -10.162 -1.848 -2.663 1.00 24.21 H new ATOM 0 HD2 PHE A 13 -7.379 -4.228 -0.484 1.00 24.43 H new ATOM 0 HE1 PHE A 13 -11.753 -3.719 -2.674 1.00 11.53 H new ATOM 0 HE2 PHE A 13 -8.970 -6.098 -0.493 1.00 2.00 H new ATOM 0 HZ PHE A 13 -11.159 -5.848 -1.588 1.00 51.15 H new ATOM 173 N CYS A 14 -5.725 -0.597 0.603 1.00 1.30 N ATOM 174 CA CYS A 14 -4.453 0.037 0.929 1.00 53.05 C ATOM 175 C CYS A 14 -3.284 -0.813 0.452 1.00 60.22 C ATOM 176 O CYS A 14 -3.419 -2.022 0.252 1.00 33.21 O ATOM 177 CB CYS A 14 -4.333 0.272 2.436 1.00 14.43 C ATOM 178 SG CYS A 14 -5.089 1.824 3.010 1.00 2.34 S ATOM 0 H CYS A 14 -5.848 -1.526 1.005 1.00 1.30 H new ATOM 0 HA CYS A 14 -4.423 0.998 0.416 1.00 53.05 H new ATOM 0 HB2 CYS A 14 -4.799 -0.562 2.961 1.00 14.43 H new ATOM 0 HB3 CYS A 14 -3.278 0.272 2.710 1.00 14.43 H new ATOM 183 N GLY A 15 -2.137 -0.171 0.277 1.00 34.44 N ATOM 184 CA GLY A 15 -0.951 -0.872 -0.170 1.00 14.43 C ATOM 185 C GLY A 15 0.284 -0.450 0.599 1.00 42.32 C ATOM 186 O GLY A 15 0.384 0.692 1.049 1.00 72.33 O ATOM 0 H GLY A 15 -2.007 0.828 0.438 1.00 34.44 H new ATOM 0 HA2 GLY A 15 -1.100 -1.946 -0.055 1.00 14.43 H new ATOM 0 HA3 GLY A 15 -0.798 -0.684 -1.233 1.00 14.43 H new ATOM 190 N ASP A 16 1.224 -1.372 0.749 1.00 74.35 N ATOM 191 CA ASP A 16 2.461 -1.094 1.467 1.00 63.11 C ATOM 192 C ASP A 16 3.501 -0.467 0.542 1.00 3.25 C ATOM 193 O ASP A 16 4.538 0.017 0.996 1.00 44.31 O ATOM 194 CB ASP A 16 3.019 -2.388 2.065 1.00 51.35 C ATOM 195 CG ASP A 16 3.520 -3.343 0.997 1.00 15.44 C ATOM 196 OD1 ASP A 16 3.198 -3.124 -0.193 1.00 55.53 O ATOM 197 OD2 ASP A 16 4.242 -4.300 1.343 1.00 42.13 O ATOM 0 H ASP A 16 1.154 -2.321 0.382 1.00 74.35 H new ATOM 0 HA ASP A 16 2.239 -0.388 2.267 1.00 63.11 H new ATOM 0 HB2 ASP A 16 3.834 -2.149 2.748 1.00 51.35 H new ATOM 0 HB3 ASP A 16 2.244 -2.878 2.654 1.00 51.35 H new ATOM 202 N ASN A 17 3.228 -0.497 -0.763 1.00 32.42 N ATOM 203 CA ASN A 17 4.148 0.050 -1.754 1.00 24.50 C ATOM 204 C ASN A 17 5.352 -0.875 -1.939 1.00 1.51 C ATOM 205 O ASN A 17 6.307 -0.531 -2.634 1.00 15.15 O ATOM 206 CB ASN A 17 4.614 1.452 -1.350 1.00 12.43 C ATOM 207 CG ASN A 17 4.274 2.498 -2.394 1.00 24.51 C ATOM 208 OD1 ASN A 17 5.098 3.350 -2.727 1.00 52.44 O ATOM 209 ND2 ASN A 17 3.055 2.438 -2.916 1.00 51.03 N ATOM 0 H ASN A 17 2.375 -0.895 -1.156 1.00 32.42 H new ATOM 0 HA ASN A 17 3.616 0.124 -2.703 1.00 24.50 H new ATOM 0 HB2 ASN A 17 4.152 1.726 -0.401 1.00 12.43 H new ATOM 0 HB3 ASN A 17 5.692 1.441 -1.188 1.00 12.43 H new ATOM 0 HD21 ASN A 17 2.769 3.115 -3.623 1.00 51.03 H new ATOM 0 HD22 ASN A 17 2.404 1.714 -2.610 1.00 51.03 H new ATOM 216 N CYS A 18 5.295 -2.052 -1.314 1.00 60.45 N ATOM 217 CA CYS A 18 6.373 -3.026 -1.411 1.00 32.42 C ATOM 218 C CYS A 18 5.870 -4.332 -2.028 1.00 34.10 C ATOM 219 O CYS A 18 6.654 -5.242 -2.297 1.00 0.30 O ATOM 220 CB CYS A 18 6.960 -3.304 -0.024 1.00 40.21 C ATOM 221 SG CYS A 18 7.019 -1.853 1.080 1.00 3.34 S ATOM 0 H CYS A 18 4.510 -2.350 -0.735 1.00 60.45 H new ATOM 0 HA CYS A 18 7.149 -2.611 -2.055 1.00 32.42 H new ATOM 0 HB2 CYS A 18 6.371 -4.085 0.456 1.00 40.21 H new ATOM 0 HB3 CYS A 18 7.971 -3.695 -0.143 1.00 40.21 H new ATOM 226 N GLY A 19 4.558 -4.418 -2.249 1.00 12.20 N ATOM 227 CA GLY A 19 3.977 -5.614 -2.829 1.00 14.53 C ATOM 228 C GLY A 19 2.852 -6.194 -1.987 1.00 43.14 C ATOM 229 O GLY A 19 2.485 -7.357 -2.153 1.00 35.30 O ATOM 0 H GLY A 19 3.889 -3.678 -2.035 1.00 12.20 H new ATOM 0 HA2 GLY A 19 3.597 -5.381 -3.824 1.00 14.53 H new ATOM 0 HA3 GLY A 19 4.756 -6.366 -2.954 1.00 14.53 H new ATOM 233 N ASN A 20 2.302 -5.387 -1.079 1.00 44.25 N ATOM 234 CA ASN A 20 1.216 -5.840 -0.215 1.00 51.04 C ATOM 235 C ASN A 20 -0.066 -5.057 -0.477 1.00 14.22 C ATOM 236 O ASN A 20 -0.030 -3.862 -0.773 1.00 3.41 O ATOM 237 CB ASN A 20 1.609 -5.699 1.256 1.00 74.54 C ATOM 238 CG ASN A 20 0.768 -6.573 2.166 1.00 4.31 C ATOM 239 OD1 ASN A 20 -0.158 -6.095 2.822 1.00 1.50 O ATOM 240 ND2 ASN A 20 1.087 -7.861 2.209 1.00 63.24 N ATOM 0 H ASN A 20 2.590 -4.421 -0.924 1.00 44.25 H new ATOM 0 HA ASN A 20 1.032 -6.890 -0.442 1.00 51.04 H new ATOM 0 HB2 ASN A 20 2.660 -5.961 1.375 1.00 74.54 H new ATOM 0 HB3 ASN A 20 1.504 -4.657 1.559 1.00 74.54 H new ATOM 0 HD21 ASN A 20 0.556 -8.498 2.803 1.00 63.24 H new ATOM 0 HD22 ASN A 20 1.863 -8.213 1.648 1.00 63.24 H new ATOM 247 N SER A 21 -1.198 -5.741 -0.356 1.00 5.20 N ATOM 248 CA SER A 21 -2.501 -5.123 -0.564 1.00 22.43 C ATOM 249 C SER A 21 -3.506 -5.655 0.451 1.00 1.33 C ATOM 250 O SER A 21 -3.534 -6.852 0.737 1.00 22.14 O ATOM 251 CB SER A 21 -2.993 -5.384 -1.987 1.00 54.23 C ATOM 252 OG SER A 21 -3.637 -6.643 -2.084 1.00 20.11 O ATOM 0 H SER A 21 -1.238 -6.731 -0.113 1.00 5.20 H new ATOM 0 HA SER A 21 -2.402 -4.047 -0.424 1.00 22.43 H new ATOM 0 HB2 SER A 21 -3.683 -4.595 -2.286 1.00 54.23 H new ATOM 0 HB3 SER A 21 -2.151 -5.349 -2.678 1.00 54.23 H new ATOM 0 HG SER A 21 -3.943 -6.784 -3.004 1.00 20.11 H new ATOM 258 N TRP A 22 -4.315 -4.763 1.011 1.00 74.21 N ATOM 259 CA TRP A 22 -5.299 -5.159 2.013 1.00 44.53 C ATOM 260 C TRP A 22 -6.426 -4.136 2.124 1.00 71.22 C ATOM 261 O TRP A 22 -6.215 -2.942 1.919 1.00 13.53 O ATOM 262 CB TRP A 22 -4.610 -5.309 3.367 1.00 13.53 C ATOM 263 CG TRP A 22 -4.007 -4.028 3.846 1.00 32.14 C ATOM 264 CD1 TRP A 22 -4.553 -3.157 4.737 1.00 51.44 C ATOM 265 CD2 TRP A 22 -2.753 -3.462 3.444 1.00 3.15 C ATOM 266 NE1 TRP A 22 -3.718 -2.082 4.922 1.00 24.45 N ATOM 267 CE2 TRP A 22 -2.605 -2.246 4.138 1.00 23.24 C ATOM 268 CE3 TRP A 22 -1.741 -3.865 2.567 1.00 65.55 C ATOM 269 CZ2 TRP A 22 -1.487 -1.429 3.980 1.00 52.04 C ATOM 270 CZ3 TRP A 22 -0.633 -3.056 2.410 1.00 4.12 C ATOM 271 CH2 TRP A 22 -0.514 -1.850 3.114 1.00 24.50 C ATOM 0 H TRP A 22 -4.310 -3.767 0.791 1.00 74.21 H new ATOM 0 HA TRP A 22 -5.735 -6.109 1.705 1.00 44.53 H new ATOM 0 HB2 TRP A 22 -5.333 -5.664 4.102 1.00 13.53 H new ATOM 0 HB3 TRP A 22 -3.831 -6.068 3.293 1.00 13.53 H new ATOM 0 HD1 TRP A 22 -5.505 -3.291 5.228 1.00 51.44 H new ATOM 0 HE1 TRP A 22 -3.897 -1.291 5.541 1.00 24.45 H new ATOM 0 HE3 TRP A 22 -1.825 -4.793 2.022 1.00 65.55 H new ATOM 0 HZ2 TRP A 22 -1.392 -0.499 4.520 1.00 52.04 H new ATOM 0 HZ3 TRP A 22 0.154 -3.357 1.734 1.00 4.12 H new ATOM 0 HH2 TRP A 22 0.365 -1.239 2.970 1.00 24.50 H new ATOM 282 N ALA A 23 -7.620 -4.612 2.467 1.00 64.31 N ATOM 283 CA ALA A 23 -8.774 -3.733 2.622 1.00 73.12 C ATOM 284 C ALA A 23 -8.555 -2.780 3.791 1.00 31.13 C ATOM 285 O ALA A 23 -8.192 -3.205 4.887 1.00 31.10 O ATOM 286 CB ALA A 23 -10.040 -4.550 2.829 1.00 0.41 C ATOM 0 H ALA A 23 -7.813 -5.598 2.642 1.00 64.31 H new ATOM 0 HA ALA A 23 -8.891 -3.145 1.711 1.00 73.12 H new ATOM 0 HB1 ALA A 23 -10.891 -3.879 2.943 1.00 0.41 H new ATOM 0 HB2 ALA A 23 -10.201 -5.197 1.967 1.00 0.41 H new ATOM 0 HB3 ALA A 23 -9.937 -5.160 3.726 1.00 0.41 H new ATOM 292 N CYS A 24 -8.756 -1.488 3.551 1.00 1.22 N ATOM 293 CA CYS A 24 -8.555 -0.489 4.594 1.00 33.51 C ATOM 294 C CYS A 24 -9.625 0.596 4.557 1.00 64.21 C ATOM 295 O CYS A 24 -10.346 0.747 3.571 1.00 4.40 O ATOM 296 CB CYS A 24 -7.173 0.152 4.444 1.00 55.54 C ATOM 297 SG CYS A 24 -7.065 1.381 3.101 1.00 41.43 S ATOM 0 H CYS A 24 -9.055 -1.111 2.652 1.00 1.22 H new ATOM 0 HA CYS A 24 -8.627 -1.000 5.554 1.00 33.51 H new ATOM 0 HB2 CYS A 24 -6.903 0.632 5.384 1.00 55.54 H new ATOM 0 HB3 CYS A 24 -6.438 -0.632 4.264 1.00 55.54 H new ATOM 302 N SER A 25 -9.697 1.365 5.638 1.00 4.35 N ATOM 303 CA SER A 25 -10.647 2.462 5.743 1.00 22.13 C ATOM 304 C SER A 25 -9.908 3.793 5.877 1.00 62.43 C ATOM 305 O SER A 25 -10.490 4.802 6.274 1.00 43.34 O ATOM 306 CB SER A 25 -11.572 2.253 6.944 1.00 45.25 C ATOM 307 OG SER A 25 -12.884 2.712 6.664 1.00 24.35 O ATOM 0 H SER A 25 -9.103 1.246 6.459 1.00 4.35 H new ATOM 0 HA SER A 25 -11.250 2.484 4.835 1.00 22.13 H new ATOM 0 HB2 SER A 25 -11.601 1.195 7.204 1.00 45.25 H new ATOM 0 HB3 SER A 25 -11.175 2.783 7.809 1.00 45.25 H new ATOM 0 HG SER A 25 -13.456 2.566 7.446 1.00 24.35 H new ATOM 313 N GLY A 26 -8.615 3.785 5.543 1.00 75.21 N ATOM 314 CA GLY A 26 -7.812 4.990 5.632 1.00 73.54 C ATOM 315 C GLY A 26 -6.838 4.954 6.795 1.00 54.04 C ATOM 316 O GLY A 26 -7.203 5.272 7.926 1.00 20.21 O ATOM 0 H GLY A 26 -8.112 2.961 5.212 1.00 75.21 H new ATOM 0 HA2 GLY A 26 -7.258 5.123 4.703 1.00 73.54 H new ATOM 0 HA3 GLY A 26 -8.469 5.853 5.739 1.00 73.54 H new ATOM 320 N CYS A 27 -5.592 4.568 6.518 1.00 23.35 N ATOM 321 CA CYS A 27 -4.564 4.496 7.556 1.00 14.34 C ATOM 322 C CYS A 27 -4.447 5.823 8.300 1.00 55.41 C ATOM 323 O CYS A 27 -4.721 6.873 7.683 1.00 13.10 O ATOM 324 CB CYS A 27 -3.209 4.123 6.951 1.00 21.10 C ATOM 325 SG CYS A 27 -2.936 2.329 6.758 1.00 62.14 S ATOM 326 OXT CYS A 27 -4.084 5.800 9.495 1.00 32.21 O ATOM 0 H CYS A 27 -5.271 4.301 5.587 1.00 23.35 H new ATOM 0 HA CYS A 27 -4.861 3.722 8.264 1.00 14.34 H new ATOM 0 HB2 CYS A 27 -3.118 4.599 5.975 1.00 21.10 H new ATOM 0 HB3 CYS A 27 -2.419 4.533 7.580 1.00 21.10 H new TER 331 CYS A 27 HETATM 332 C1 3HD A 28 8.805 6.510 -2.052 1.00 0.00 C HETATM 333 C2 3HD A 28 7.442 6.822 -2.660 1.00 0.00 C HETATM 334 O2 3HD A 28 6.894 7.972 -2.033 1.00 0.00 O HETATM 335 C3 3HD A 28 7.578 7.075 -4.158 1.00 0.00 C HETATM 336 O3 3HD A 28 6.327 7.501 -4.678 1.00 0.00 O HETATM 337 CH3 3HD A 28 6.307 7.582 -6.097 1.00 0.00 C HETATM 338 C4 3HD A 28 8.635 8.145 -4.412 1.00 0.00 C HETATM 339 O4 3HD A 28 8.865 8.268 -5.809 1.00 0.00 O HETATM 340 C5 3HD A 28 9.941 7.775 -3.715 1.00 0.00 C HETATM 341 O5 3HD A 28 9.715 7.581 -2.307 1.00 0.00 O HETATM 342 C6 3HD A 28 10.994 8.856 -3.853 1.00 0.00 C HETATM 343 O6 3HD A 28 11.365 9.042 -5.211 1.00 0.00 O HETATM 0 HO6 3HD A 28 12.044 9.746 -5.271 1.00 0.00 H new HETATM 0 HO4 3HD A 28 9.803 8.505 -5.966 1.00 0.00 H new HETATM 0 HO2 3HD A 28 6.242 8.392 -2.632 1.00 0.00 H new HETATM 0 HC1 3HD A 28 8.705 6.356 -0.978 1.00 0.00 H new HETATM 0 H62 3HD A 28 10.613 9.793 -3.446 1.00 0.00 H new HETATM 0 H61 3HD A 28 11.873 8.588 -3.267 1.00 0.00 H new HETATM 0 H5 3HD A 28 10.295 6.862 -4.194 1.00 0.00 H new HETATM 0 H4 3HD A 28 8.276 9.094 -4.014 1.00 0.00 H new HETATM 0 H33 3HD A 28 7.061 8.294 -6.431 1.00 0.00 H new HETATM 0 H32 3HD A 28 6.522 6.601 -6.521 1.00 0.00 H new HETATM 0 H31 3HD A 28 5.323 7.913 -6.429 1.00 0.00 H new HETATM 0 H3 3HD A 28 7.884 6.154 -4.654 1.00 0.00 H new HETATM 0 H2 3HD A 28 6.782 5.969 -2.503 1.00 0.00 H new