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= -0.72 K(o=-0.72,f=-6!) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 ASN : amide:sc= -1.04 K(o=-1,f=-2.9!) USER MOD Single : A 20 ASN : amide:sc= -1.53 X(o=-1.5,f=-1.3) 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 148:sc= 0.0595 USER MOD Single : A 28 3HD O4 : rot -154:sc= 0.752 USER MOD Single : A 28 3HD O6 : rot 180:sc= 0.944 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 13.627 2.807 -5.739 1.00 33.41 N HETATM 2 CA PCA A 1 12.687 1.983 -4.960 1.00 2.24 C HETATM 3 CB PCA A 1 13.398 0.631 -4.837 1.00 11.34 C HETATM 4 CG PCA A 1 14.462 0.662 -5.937 1.00 73.23 C HETATM 5 CD PCA A 1 14.587 2.125 -6.352 1.00 12.02 C HETATM 6 OE PCA A 1 15.431 2.622 -7.127 1.00 1.50 O HETATM 7 C PCA A 1 12.395 2.589 -3.590 1.00 42.01 C HETATM 8 O PCA A 1 13.338 2.917 -2.869 1.00 23.22 O HETATM 0 H2 PCA A 1 13.798 2.360 -6.662 1.00 33.41 H new HETATM 0 HA PCA A 1 11.712 1.903 -5.441 1.00 2.24 H new HETATM 0 HB2 PCA A 1 13.848 0.506 -3.852 1.00 11.34 H new HETATM 0 HB3 PCA A 1 12.704 -0.198 -4.978 1.00 11.34 H new HETATM 0 HG2 PCA A 1 15.414 0.276 -5.572 1.00 73.23 H new HETATM 0 HG3 PCA A 1 14.169 0.039 -6.782 1.00 73.23 H new ATOM 15 N THR A 2 11.117 2.730 -3.251 1.00 61.13 N ATOM 16 CA THR A 2 10.726 3.298 -1.965 1.00 33.33 C ATOM 17 C THR A 2 9.389 2.728 -1.505 1.00 4.03 C ATOM 18 O THR A 2 8.632 2.174 -2.301 1.00 12.50 O ATOM 19 CB THR A 2 10.634 4.823 -2.064 1.00 3.44 C ATOM 20 OG1 THR A 2 9.507 5.223 -2.857 1.00 71.32 O ATOM 21 CG2 THR A 2 11.884 5.403 -2.692 1.00 53.22 C ATOM 0 H THR A 2 10.336 2.459 -3.848 1.00 61.13 H new ATOM 0 HA THR A 2 11.488 3.033 -1.232 1.00 33.33 H new ATOM 0 HB THR A 2 10.521 5.200 -1.047 1.00 3.44 H new ATOM 0 HG21 THR A 2 11.792 6.488 -2.750 1.00 53.22 H new ATOM 0 HG22 THR A 2 12.751 5.144 -2.083 1.00 53.22 H new ATOM 0 HG23 THR A 2 12.010 4.995 -3.695 1.00 53.22 H new ATOM 28 N CYS A 3 9.103 2.870 -0.214 1.00 53.01 N ATOM 29 CA CYS A 3 7.855 2.371 0.351 1.00 43.35 C ATOM 30 C CYS A 3 7.291 3.349 1.378 1.00 3.25 C ATOM 31 O CYS A 3 8.037 3.954 2.149 1.00 62.25 O ATOM 32 CB CYS A 3 8.074 1.001 0.997 1.00 21.14 C ATOM 33 SG CYS A 3 7.960 -0.400 -0.164 1.00 14.31 S ATOM 0 H CYS A 3 9.718 3.326 0.459 1.00 53.01 H new ATOM 0 HA CYS A 3 7.134 2.270 -0.460 1.00 43.35 H new ATOM 0 HB2 CYS A 3 9.056 0.988 1.470 1.00 21.14 H new ATOM 0 HB3 CYS A 3 7.337 0.863 1.789 1.00 21.14 H new ATOM 38 N VAL A 4 5.970 3.499 1.382 1.00 51.02 N ATOM 39 CA VAL A 4 5.304 4.405 2.312 1.00 14.31 C ATOM 40 C VAL A 4 4.467 3.634 3.329 1.00 24.35 C ATOM 41 O VAL A 4 4.296 2.420 3.216 1.00 1.32 O ATOM 42 CB VAL A 4 4.397 5.408 1.574 1.00 74.14 C ATOM 43 CG1 VAL A 4 5.211 6.255 0.609 1.00 1.12 C ATOM 44 CG2 VAL A 4 3.275 4.683 0.843 1.00 42.45 C ATOM 0 H VAL A 4 5.339 3.005 0.751 1.00 51.02 H new ATOM 0 HA VAL A 4 6.090 4.953 2.831 1.00 14.31 H new ATOM 0 HB VAL A 4 3.947 6.071 2.313 1.00 74.14 H new ATOM 0 HG11 VAL A 4 4.553 6.957 0.097 1.00 1.12 H new ATOM 0 HG12 VAL A 4 5.971 6.807 1.162 1.00 1.12 H new ATOM 0 HG13 VAL A 4 5.693 5.609 -0.125 1.00 1.12 H new ATOM 0 HG21 VAL A 4 2.646 5.410 0.329 1.00 42.45 H new ATOM 0 HG22 VAL A 4 3.701 3.993 0.115 1.00 42.45 H new ATOM 0 HG23 VAL A 4 2.673 4.127 1.561 1.00 42.45 H new ATOM 54 N SER A 5 3.947 4.349 4.321 1.00 33.43 N ATOM 55 CA SER A 5 3.126 3.737 5.360 1.00 11.11 C ATOM 56 C SER A 5 1.928 3.011 4.753 1.00 41.35 C ATOM 57 O SER A 5 1.797 1.794 4.883 1.00 33.33 O ATOM 58 CB SER A 5 2.645 4.797 6.351 1.00 75.45 C ATOM 59 OG SER A 5 2.623 4.289 7.673 1.00 40.33 O ATOM 0 H SER A 5 4.080 5.355 4.428 1.00 33.43 H new ATOM 0 HA SER A 5 3.740 3.008 5.888 1.00 11.11 H new ATOM 0 HB2 SER A 5 3.300 5.667 6.304 1.00 75.45 H new ATOM 0 HB3 SER A 5 1.647 5.134 6.071 1.00 75.45 H new ATOM 0 HG SER A 5 2.313 4.987 8.287 1.00 40.33 H new ATOM 65 N CYS A 6 1.057 3.766 4.090 1.00 14.31 N ATOM 66 CA CYS A 6 -0.128 3.191 3.466 1.00 31.13 C ATOM 67 C CYS A 6 -0.493 3.934 2.185 1.00 1.12 C ATOM 68 O CYS A 6 -0.541 5.164 2.161 1.00 22.13 O ATOM 69 CB CYS A 6 -1.319 3.249 4.423 1.00 4.22 C ATOM 70 SG CYS A 6 -1.092 2.345 5.987 1.00 21.42 S ATOM 0 H CYS A 6 1.150 4.775 3.972 1.00 14.31 H new ATOM 0 HA CYS A 6 0.104 2.154 3.224 1.00 31.13 H new ATOM 0 HB2 CYS A 6 -1.532 4.293 4.652 1.00 4.22 H new ATOM 0 HB3 CYS A 6 -2.196 2.849 3.913 1.00 4.22 H new ATOM 75 N VAL A 7 -0.782 3.179 1.132 1.00 21.33 N ATOM 76 CA VAL A 7 -1.178 3.765 -0.142 1.00 13.22 C ATOM 77 C VAL A 7 -2.593 3.322 -0.491 1.00 21.22 C ATOM 78 O VAL A 7 -2.870 2.129 -0.587 1.00 1.44 O ATOM 79 CB VAL A 7 -0.222 3.369 -1.283 1.00 33.52 C ATOM 80 CG1 VAL A 7 1.055 4.194 -1.225 1.00 40.34 C ATOM 81 CG2 VAL A 7 0.092 1.882 -1.227 1.00 63.42 C ATOM 0 H VAL A 7 -0.749 2.160 1.135 1.00 21.33 H new ATOM 0 HA VAL A 7 -1.136 4.849 -0.033 1.00 13.22 H new ATOM 0 HB VAL A 7 -0.717 3.577 -2.232 1.00 33.52 H new ATOM 0 HG11 VAL A 7 1.716 3.899 -2.039 1.00 40.34 H new ATOM 0 HG12 VAL A 7 0.810 5.252 -1.322 1.00 40.34 H new ATOM 0 HG13 VAL A 7 1.555 4.024 -0.272 1.00 40.34 H new ATOM 0 HG21 VAL A 7 0.769 1.622 -2.041 1.00 63.42 H new ATOM 0 HG22 VAL A 7 0.564 1.645 -0.273 1.00 63.42 H new ATOM 0 HG23 VAL A 7 -0.831 1.311 -1.326 1.00 63.42 H new ATOM 91 N ASN A 8 -3.490 4.285 -0.660 1.00 15.04 N ATOM 92 CA ASN A 8 -4.881 3.981 -0.972 1.00 15.33 C ATOM 93 C ASN A 8 -5.063 3.612 -2.440 1.00 20.21 C ATOM 94 O ASN A 8 -4.365 4.121 -3.316 1.00 52.15 O ATOM 95 CB ASN A 8 -5.775 5.170 -0.615 1.00 74.43 C ATOM 96 CG ASN A 8 -7.209 4.755 -0.349 1.00 13.13 C ATOM 97 OD1 ASN A 8 -7.865 4.161 -1.205 1.00 72.15 O ATOM 98 ND2 ASN A 8 -7.701 5.068 0.843 1.00 4.04 N ATOM 0 H ASN A 8 -3.280 5.281 -0.587 1.00 15.04 H new ATOM 0 HA ASN A 8 -5.172 3.118 -0.374 1.00 15.33 H new ATOM 0 HB2 ASN A 8 -5.375 5.670 0.267 1.00 74.43 H new ATOM 0 HB3 ASN A 8 -5.754 5.894 -1.429 1.00 74.43 H new ATOM 0 HD21 ASN A 8 -8.660 4.816 1.081 1.00 4.04 H new ATOM 0 HD22 ASN A 8 -7.120 5.561 1.521 1.00 4.04 H new ATOM 105 N PHE A 9 -6.017 2.721 -2.692 1.00 14.01 N ATOM 106 CA PHE A 9 -6.320 2.267 -4.043 1.00 73.15 C ATOM 107 C PHE A 9 -7.823 2.077 -4.213 1.00 21.33 C ATOM 108 O PHE A 9 -8.464 1.376 -3.425 1.00 23.11 O ATOM 109 CB PHE A 9 -5.593 0.955 -4.341 1.00 60.31 C ATOM 110 CG PHE A 9 -4.097 1.064 -4.280 1.00 44.44 C ATOM 111 CD1 PHE A 9 -3.437 2.100 -4.921 1.00 24.11 C ATOM 112 CD2 PHE A 9 -3.350 0.128 -3.583 1.00 72.23 C ATOM 113 CE1 PHE A 9 -2.060 2.201 -4.866 1.00 4.00 C ATOM 114 CE2 PHE A 9 -1.972 0.223 -3.526 1.00 24.40 C ATOM 115 CZ PHE A 9 -1.327 1.261 -4.169 1.00 34.13 C ATOM 0 H PHE A 9 -6.598 2.296 -1.969 1.00 14.01 H new ATOM 0 HA PHE A 9 -5.977 3.027 -4.746 1.00 73.15 H new ATOM 0 HB2 PHE A 9 -5.922 0.198 -3.629 1.00 60.31 H new ATOM 0 HB3 PHE A 9 -5.883 0.607 -5.333 1.00 60.31 H new ATOM 0 HD1 PHE A 9 -4.005 2.837 -5.470 1.00 24.11 H new ATOM 0 HD2 PHE A 9 -3.850 -0.685 -3.078 1.00 72.23 H new ATOM 0 HE1 PHE A 9 -1.557 3.015 -5.368 1.00 4.00 H new ATOM 0 HE2 PHE A 9 -1.401 -0.513 -2.980 1.00 24.40 H new ATOM 0 HZ PHE A 9 -0.251 1.338 -4.127 1.00 34.13 H new ATOM 125 N GLY A 10 -8.381 2.706 -5.242 1.00 4.21 N ATOM 126 CA GLY A 10 -9.805 2.595 -5.495 1.00 3.32 C ATOM 127 C GLY A 10 -10.646 3.126 -4.348 1.00 12.21 C ATOM 128 O GLY A 10 -11.836 2.825 -4.253 1.00 31.20 O ATOM 0 H GLY A 10 -7.872 3.291 -5.905 1.00 4.21 H new ATOM 0 HA2 GLY A 10 -10.052 3.142 -6.405 1.00 3.32 H new ATOM 0 HA3 GLY A 10 -10.058 1.550 -5.672 1.00 3.32 H new ATOM 132 N ASN A 11 -10.029 3.917 -3.474 1.00 32.40 N ATOM 133 CA ASN A 11 -10.731 4.487 -2.330 1.00 41.23 C ATOM 134 C ASN A 11 -11.365 3.392 -1.477 1.00 62.45 C ATOM 135 O ASN A 11 -12.532 3.482 -1.099 1.00 60.44 O ATOM 136 CB ASN A 11 -11.805 5.470 -2.803 1.00 13.32 C ATOM 137 CG ASN A 11 -11.262 6.873 -2.994 1.00 4.22 C ATOM 138 OD1 ASN A 11 -11.476 7.753 -2.162 1.00 4.13 O ATOM 139 ND2 ASN A 11 -10.554 7.087 -4.097 1.00 42.13 N ATOM 0 H ASN A 11 -9.045 4.177 -3.537 1.00 32.40 H new ATOM 0 HA ASN A 11 -10.004 5.021 -1.718 1.00 41.23 H new ATOM 0 HB2 ASN A 11 -12.228 5.116 -3.743 1.00 13.32 H new ATOM 0 HB3 ASN A 11 -12.617 5.494 -2.076 1.00 13.32 H new ATOM 0 HD21 ASN A 11 -10.163 8.011 -4.281 1.00 42.13 H new ATOM 0 HD22 ASN A 11 -10.401 6.327 -4.760 1.00 42.13 H new ATOM 146 N GLY A 12 -10.587 2.356 -1.181 1.00 33.22 N ATOM 147 CA GLY A 12 -11.093 1.258 -0.377 1.00 24.14 C ATOM 148 C GLY A 12 -10.000 0.313 0.085 1.00 12.30 C ATOM 149 O GLY A 12 -10.039 -0.187 1.210 1.00 55.01 O ATOM 0 H GLY A 12 -9.618 2.257 -1.482 1.00 33.22 H new ATOM 0 HA2 GLY A 12 -11.611 1.660 0.494 1.00 24.14 H new ATOM 0 HA3 GLY A 12 -11.829 0.699 -0.956 1.00 24.14 H new ATOM 153 N PHE A 13 -9.024 0.062 -0.782 1.00 73.22 N ATOM 154 CA PHE A 13 -7.924 -0.835 -0.448 1.00 53.41 C ATOM 155 C PHE A 13 -6.640 -0.054 -0.192 1.00 62.12 C ATOM 156 O PHE A 13 -6.471 1.059 -0.683 1.00 12.42 O ATOM 157 CB PHE A 13 -7.702 -1.847 -1.575 1.00 51.32 C ATOM 158 CG PHE A 13 -8.700 -2.969 -1.579 1.00 44.44 C ATOM 159 CD1 PHE A 13 -10.017 -2.740 -1.946 1.00 13.20 C ATOM 160 CD2 PHE A 13 -8.322 -4.252 -1.218 1.00 74.52 C ATOM 161 CE1 PHE A 13 -10.938 -3.770 -1.950 1.00 1.22 C ATOM 162 CE2 PHE A 13 -9.238 -5.286 -1.220 1.00 24.35 C ATOM 163 CZ PHE A 13 -10.549 -5.045 -1.588 1.00 21.23 C ATOM 0 H PHE A 13 -8.973 0.465 -1.717 1.00 73.22 H new ATOM 0 HA PHE A 13 -8.190 -1.369 0.464 1.00 53.41 H new ATOM 0 HB2 PHE A 13 -7.747 -1.328 -2.532 1.00 51.32 H new ATOM 0 HB3 PHE A 13 -6.699 -2.264 -1.485 1.00 51.32 H new ATOM 0 HD1 PHE A 13 -10.327 -1.746 -2.232 1.00 13.20 H new ATOM 0 HD2 PHE A 13 -7.299 -4.446 -0.932 1.00 74.52 H new ATOM 0 HE1 PHE A 13 -11.962 -3.578 -2.236 1.00 1.22 H new ATOM 0 HE2 PHE A 13 -8.931 -6.281 -0.935 1.00 24.35 H new ATOM 0 HZ PHE A 13 -11.267 -5.852 -1.592 1.00 21.23 H new ATOM 173 N CYS A 14 -5.736 -0.649 0.578 1.00 15.54 N ATOM 174 CA CYS A 14 -4.463 -0.011 0.893 1.00 60.42 C ATOM 175 C CYS A 14 -3.296 -0.882 0.452 1.00 23.34 C ATOM 176 O CYS A 14 -3.453 -2.081 0.215 1.00 75.51 O ATOM 177 CB CYS A 14 -4.355 0.270 2.392 1.00 12.00 C ATOM 178 SG CYS A 14 -5.112 1.841 2.912 1.00 62.44 S ATOM 0 H CYS A 14 -5.861 -1.571 0.995 1.00 15.54 H new ATOM 0 HA CYS A 14 -4.423 0.934 0.350 1.00 60.42 H new ATOM 0 HB2 CYS A 14 -4.827 -0.546 2.938 1.00 12.00 H new ATOM 0 HB3 CYS A 14 -3.302 0.276 2.674 1.00 12.00 H new ATOM 183 N GLY A 15 -2.124 -0.269 0.348 1.00 2.10 N ATOM 184 CA GLY A 15 -0.939 -0.994 -0.059 1.00 15.13 C ATOM 185 C GLY A 15 0.289 -0.565 0.717 1.00 42.11 C ATOM 186 O GLY A 15 0.383 0.581 1.156 1.00 44.24 O ATOM 0 H GLY A 15 -1.974 0.722 0.539 1.00 2.10 H new ATOM 0 HA2 GLY A 15 -1.102 -2.062 0.084 1.00 15.13 H new ATOM 0 HA3 GLY A 15 -0.767 -0.837 -1.124 1.00 15.13 H new ATOM 190 N ASP A 16 1.230 -1.483 0.886 1.00 1.12 N ATOM 191 CA ASP A 16 2.458 -1.192 1.612 1.00 12.00 C ATOM 192 C ASP A 16 3.475 -0.499 0.706 1.00 13.41 C ATOM 193 O ASP A 16 4.516 -0.032 1.170 1.00 14.03 O ATOM 194 CB ASP A 16 3.058 -2.484 2.171 1.00 32.42 C ATOM 195 CG ASP A 16 3.648 -3.360 1.082 1.00 32.43 C ATOM 196 OD1 ASP A 16 3.287 -3.160 -0.099 1.00 42.52 O ATOM 197 OD2 ASP A 16 4.474 -4.237 1.403 1.00 13.24 O ATOM 0 H ASP A 16 1.166 -2.437 0.530 1.00 1.12 H new ATOM 0 HA ASP A 16 2.215 -0.522 2.436 1.00 12.00 H new ATOM 0 HB2 ASP A 16 3.833 -2.238 2.897 1.00 32.42 H new ATOM 0 HB3 ASP A 16 2.287 -3.040 2.704 1.00 32.42 H new ATOM 202 N ASN A 17 3.174 -0.452 -0.593 1.00 51.53 N ATOM 203 CA ASN A 17 4.065 0.164 -1.570 1.00 64.31 C ATOM 204 C ASN A 17 5.251 -0.750 -1.878 1.00 40.22 C ATOM 205 O ASN A 17 6.163 -0.371 -2.612 1.00 73.25 O ATOM 206 CB ASN A 17 4.565 1.521 -1.067 1.00 33.33 C ATOM 207 CG ASN A 17 4.944 2.455 -2.201 1.00 12.31 C ATOM 208 OD1 ASN A 17 4.211 3.389 -2.523 1.00 3.00 O ATOM 209 ND2 ASN A 17 6.095 2.205 -2.813 1.00 2.33 N ATOM 0 H ASN A 17 2.317 -0.835 -0.991 1.00 51.53 H new ATOM 0 HA ASN A 17 3.498 0.318 -2.488 1.00 64.31 H new ATOM 0 HB2 ASN A 17 3.790 1.988 -0.459 1.00 33.33 H new ATOM 0 HB3 ASN A 17 5.429 1.370 -0.420 1.00 33.33 H new ATOM 0 HD21 ASN A 17 6.403 2.799 -3.583 1.00 2.33 H new ATOM 0 HD22 ASN A 17 6.672 1.419 -2.513 1.00 2.33 H new ATOM 216 N CYS A 18 5.232 -1.959 -1.315 1.00 44.22 N ATOM 217 CA CYS A 18 6.302 -2.923 -1.536 1.00 11.35 C ATOM 218 C CYS A 18 5.768 -4.191 -2.203 1.00 12.43 C ATOM 219 O CYS A 18 6.540 -5.065 -2.599 1.00 71.43 O ATOM 220 CB CYS A 18 6.976 -3.280 -0.209 1.00 40.44 C ATOM 221 SG CYS A 18 7.147 -1.886 0.955 1.00 60.24 S ATOM 0 H CYS A 18 4.486 -2.291 -0.703 1.00 44.22 H new ATOM 0 HA CYS A 18 7.035 -2.466 -2.200 1.00 11.35 H new ATOM 0 HB2 CYS A 18 6.402 -4.071 0.274 1.00 40.44 H new ATOM 0 HB3 CYS A 18 7.966 -3.686 -0.417 1.00 40.44 H new ATOM 226 N GLY A 19 4.443 -4.287 -2.328 1.00 63.15 N ATOM 227 CA GLY A 19 3.840 -5.453 -2.950 1.00 52.11 C ATOM 228 C GLY A 19 2.699 -6.045 -2.137 1.00 13.52 C ATOM 229 O GLY A 19 2.185 -7.112 -2.473 1.00 72.44 O ATOM 0 H GLY A 19 3.781 -3.579 -2.010 1.00 63.15 H new ATOM 0 HA2 GLY A 19 3.469 -5.179 -3.938 1.00 52.11 H new ATOM 0 HA3 GLY A 19 4.606 -6.215 -3.097 1.00 52.11 H new ATOM 233 N ASN A 20 2.299 -5.360 -1.066 1.00 54.34 N ATOM 234 CA ASN A 20 1.212 -5.843 -0.217 1.00 21.13 C ATOM 235 C ASN A 20 -0.068 -5.047 -0.449 1.00 24.50 C ATOM 236 O ASN A 20 -0.028 -3.847 -0.718 1.00 14.04 O ATOM 237 CB ASN A 20 1.607 -5.761 1.258 1.00 63.33 C ATOM 238 CG ASN A 20 0.624 -6.483 2.159 1.00 31.52 C ATOM 239 OD1 ASN A 20 0.052 -7.505 1.781 1.00 75.51 O ATOM 240 ND2 ASN A 20 0.423 -5.953 3.360 1.00 64.41 N ATOM 0 H ASN A 20 2.709 -4.475 -0.768 1.00 54.34 H new ATOM 0 HA ASN A 20 1.025 -6.883 -0.483 1.00 21.13 H new ATOM 0 HB2 ASN A 20 2.600 -6.190 1.390 1.00 63.33 H new ATOM 0 HB3 ASN A 20 1.670 -4.715 1.557 1.00 63.33 H new ATOM 0 HD21 ASN A 20 -0.227 -6.395 4.010 1.00 64.41 H new ATOM 0 HD22 ASN A 20 0.919 -5.104 3.632 1.00 64.41 H new ATOM 247 N SER A 21 -1.203 -5.729 -0.332 1.00 53.33 N ATOM 248 CA SER A 21 -2.505 -5.098 -0.516 1.00 2.01 C ATOM 249 C SER A 21 -3.507 -5.649 0.494 1.00 13.15 C ATOM 250 O SER A 21 -3.497 -6.839 0.803 1.00 42.34 O ATOM 251 CB SER A 21 -3.005 -5.326 -1.943 1.00 42.02 C ATOM 252 OG SER A 21 -4.415 -5.203 -2.020 1.00 71.43 O ATOM 0 H SER A 21 -1.247 -6.723 -0.110 1.00 53.33 H new ATOM 0 HA SER A 21 -2.401 -4.026 -0.351 1.00 2.01 H new ATOM 0 HB2 SER A 21 -2.538 -4.605 -2.614 1.00 42.02 H new ATOM 0 HB3 SER A 21 -2.705 -6.318 -2.282 1.00 42.02 H new ATOM 0 HG SER A 21 -4.706 -5.352 -2.944 1.00 71.43 H new ATOM 258 N TRP A 22 -4.357 -4.773 1.020 1.00 33.44 N ATOM 259 CA TRP A 22 -5.346 -5.181 2.014 1.00 24.33 C ATOM 260 C TRP A 22 -6.463 -4.150 2.143 1.00 43.22 C ATOM 261 O TRP A 22 -6.239 -2.955 1.961 1.00 73.34 O ATOM 262 CB TRP A 22 -4.660 -5.365 3.365 1.00 60.41 C ATOM 263 CG TRP A 22 -4.036 -4.101 3.864 1.00 65.14 C ATOM 264 CD1 TRP A 22 -4.580 -3.220 4.748 1.00 42.51 C ATOM 265 CD2 TRP A 22 -2.761 -3.564 3.492 1.00 24.43 C ATOM 266 NE1 TRP A 22 -3.722 -2.168 4.956 1.00 71.13 N ATOM 267 CE2 TRP A 22 -2.597 -2.355 4.195 1.00 45.14 C ATOM 268 CE3 TRP A 22 -1.741 -3.990 2.635 1.00 0.43 C ATOM 269 CZ2 TRP A 22 -1.456 -1.568 4.065 1.00 20.21 C ATOM 270 CZ3 TRP A 22 -0.610 -3.208 2.506 1.00 20.54 C ATOM 271 CH2 TRP A 22 -0.475 -2.007 3.217 1.00 22.25 C ATOM 0 H TRP A 22 -4.382 -3.783 0.777 1.00 33.44 H new ATOM 0 HA TRP A 22 -5.790 -6.121 1.688 1.00 24.33 H new ATOM 0 HB2 TRP A 22 -5.388 -5.720 4.094 1.00 60.41 H new ATOM 0 HB3 TRP A 22 -3.894 -6.136 3.279 1.00 60.41 H new ATOM 0 HD1 TRP A 22 -5.546 -3.332 5.218 1.00 42.51 H new ATOM 0 HE1 TRP A 22 -3.894 -1.376 5.576 1.00 71.13 H new ATOM 0 HE3 TRP A 22 -1.836 -4.914 2.084 1.00 0.43 H new ATOM 0 HZ2 TRP A 22 -1.349 -0.644 4.614 1.00 20.21 H new ATOM 0 HZ3 TRP A 22 0.184 -3.527 1.847 1.00 20.54 H new ATOM 0 HH2 TRP A 22 0.421 -1.417 3.093 1.00 22.25 H new ATOM 282 N ALA A 23 -7.663 -4.619 2.475 1.00 34.30 N ATOM 283 CA ALA A 23 -8.806 -3.730 2.645 1.00 4.24 C ATOM 284 C ALA A 23 -8.558 -2.765 3.799 1.00 4.33 C ATOM 285 O ALA A 23 -8.168 -3.182 4.890 1.00 20.34 O ATOM 286 CB ALA A 23 -10.074 -4.535 2.886 1.00 73.22 C ATOM 0 H ALA A 23 -7.868 -5.606 2.631 1.00 34.30 H new ATOM 0 HA ALA A 23 -8.935 -3.151 1.731 1.00 4.24 H new ATOM 0 HB1 ALA A 23 -10.918 -3.856 3.011 1.00 73.22 H new ATOM 0 HB2 ALA A 23 -10.257 -5.189 2.033 1.00 73.22 H new ATOM 0 HB3 ALA A 23 -9.957 -5.138 3.787 1.00 73.22 H new ATOM 292 N CYS A 24 -8.767 -1.475 3.554 1.00 4.21 N ATOM 293 CA CYS A 24 -8.541 -0.468 4.583 1.00 62.13 C ATOM 294 C CYS A 24 -9.613 0.616 4.563 1.00 61.45 C ATOM 295 O CYS A 24 -10.358 0.756 3.594 1.00 13.11 O ATOM 296 CB CYS A 24 -7.163 0.172 4.397 1.00 14.30 C ATOM 297 SG CYS A 24 -7.084 1.394 3.044 1.00 43.21 S ATOM 0 H CYS A 24 -9.090 -1.105 2.660 1.00 4.21 H new ATOM 0 HA CYS A 24 -8.589 -0.971 5.549 1.00 62.13 H new ATOM 0 HB2 CYS A 24 -6.872 0.658 5.328 1.00 14.30 H new ATOM 0 HB3 CYS A 24 -6.432 -0.614 4.205 1.00 14.30 H new ATOM 302 N SER A 25 -9.660 1.395 5.638 1.00 51.44 N ATOM 303 CA SER A 25 -10.610 2.491 5.756 1.00 14.53 C ATOM 304 C SER A 25 -9.873 3.827 5.848 1.00 12.13 C ATOM 305 O SER A 25 -10.448 4.839 6.246 1.00 71.21 O ATOM 306 CB SER A 25 -11.498 2.297 6.986 1.00 0.34 C ATOM 307 OG SER A 25 -10.720 2.199 8.167 1.00 11.15 O ATOM 0 H SER A 25 -9.046 1.285 6.445 1.00 51.44 H new ATOM 0 HA SER A 25 -11.240 2.498 4.866 1.00 14.53 H new ATOM 0 HB2 SER A 25 -12.192 3.133 7.073 1.00 0.34 H new ATOM 0 HB3 SER A 25 -12.098 1.395 6.866 1.00 0.34 H new ATOM 0 HG SER A 25 -11.311 2.077 8.939 1.00 11.15 H new ATOM 313 N GLY A 26 -8.591 3.818 5.476 1.00 5.43 N ATOM 314 CA GLY A 26 -7.792 5.030 5.524 1.00 72.34 C ATOM 315 C GLY A 26 -6.844 5.054 6.710 1.00 14.01 C ATOM 316 O GLY A 26 -7.241 5.409 7.820 1.00 5.33 O ATOM 0 H GLY A 26 -8.094 2.992 5.143 1.00 5.43 H new ATOM 0 HA2 GLY A 26 -7.218 5.120 4.602 1.00 72.34 H new ATOM 0 HA3 GLY A 26 -8.453 5.895 5.573 1.00 72.34 H new ATOM 320 N CYS A 27 -5.587 4.680 6.476 1.00 54.33 N ATOM 321 CA CYS A 27 -4.582 4.666 7.539 1.00 14.05 C ATOM 322 C CYS A 27 -4.497 6.026 8.226 1.00 54.31 C ATOM 323 O CYS A 27 -4.114 7.005 7.553 1.00 11.35 O ATOM 324 CB CYS A 27 -3.209 4.282 6.982 1.00 11.03 C ATOM 325 SG CYS A 27 -2.915 2.485 6.874 1.00 62.13 S ATOM 326 OXT CYS A 27 -4.815 6.099 9.432 1.00 30.88 O ATOM 0 H CYS A 27 -5.241 4.384 5.564 1.00 54.33 H new ATOM 0 HA CYS A 27 -4.887 3.921 8.273 1.00 14.05 H new ATOM 0 HB2 CYS A 27 -3.099 4.716 5.988 1.00 11.03 H new ATOM 0 HB3 CYS A 27 -2.438 4.727 7.611 1.00 11.03 H new TER 331 CYS A 27 HETATM 332 C1 3HD A 28 8.752 6.270 -2.235 1.00 0.00 C HETATM 333 C2 3HD A 28 7.380 6.441 -2.881 1.00 0.00 C HETATM 334 O2 3HD A 28 6.657 7.458 -2.204 1.00 0.00 O HETATM 335 C3 3HD A 28 7.537 6.817 -4.349 1.00 0.00 C HETATM 336 O3 3HD A 28 6.260 7.099 -4.905 1.00 0.00 O HETATM 337 CH3 3HD A 28 6.134 6.630 -6.240 1.00 0.00 C HETATM 338 C4 3HD A 28 8.434 8.045 -4.474 1.00 0.00 C HETATM 339 O4 3HD A 28 8.681 8.321 -5.845 1.00 0.00 O HETATM 340 C5 3HD A 28 9.756 7.801 -3.756 1.00 0.00 C HETATM 341 O5 3HD A 28 9.517 7.469 -2.376 1.00 0.00 O HETATM 342 C6 3HD A 28 10.655 9.023 -3.772 1.00 0.00 C HETATM 343 O6 3HD A 28 11.033 9.366 -5.097 1.00 0.00 O HETATM 0 HO6 3HD A 28 11.610 10.158 -5.078 1.00 0.00 H new HETATM 0 HO4 3HD A 28 9.533 8.796 -5.935 1.00 0.00 H new HETATM 0 HO2 3HD A 28 6.076 7.925 -2.840 1.00 0.00 H new HETATM 0 HC1 3HD A 28 8.637 6.026 -1.179 1.00 0.00 H new HETATM 0 H62 3HD A 28 10.138 9.864 -3.309 1.00 0.00 H new HETATM 0 H61 3HD A 28 11.546 8.830 -3.175 1.00 0.00 H new HETATM 0 H5 3HD A 28 10.246 6.984 -4.286 1.00 0.00 H new HETATM 0 H4 3HD A 28 7.932 8.898 -4.017 1.00 0.00 H new HETATM 0 H33 3HD A 28 6.886 7.109 -6.866 1.00 0.00 H new HETATM 0 H32 3HD A 28 6.278 5.550 -6.261 1.00 0.00 H new HETATM 0 H31 3HD A 28 5.140 6.871 -6.618 1.00 0.00 H new HETATM 0 H3 3HD A 28 7.992 5.986 -4.888 1.00 0.00 H new HETATM 0 H2 3HD A 28 6.835 5.500 -2.811 1.00 0.00 H new