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= -0.776 K(o=-0.78,f=-6.5!) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0.068) USER MOD Single : A 17 ASN : amide:sc= -2.67 X(o=-2.7,f=-2.7!) USER MOD Single : A 20 ASN : amide:sc= -0.0136 K(o=-0.014,f=-1.9!) 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 145:sc= 0.0522 USER MOD Single : A 28 3HD O4 : rot -152:sc= 0.822 USER MOD Single : A 28 3HD O6 : rot 180:sc= 0.928 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 13.883 2.306 -5.343 1.00 32.42 N HETATM 2 CA PCA A 1 12.821 1.592 -4.617 1.00 43.51 C HETATM 3 CB PCA A 1 13.411 0.197 -4.380 1.00 51.12 C HETATM 4 CG PCA A 1 14.564 0.099 -5.381 1.00 63.24 C HETATM 5 CD PCA A 1 14.833 1.528 -5.848 1.00 14.13 C HETATM 6 OE PCA A 1 15.769 1.922 -6.574 1.00 73.24 O HETATM 7 C PCA A 1 12.467 2.279 -3.300 1.00 73.11 C HETATM 8 O PCA A 1 13.356 2.477 -2.472 1.00 54.34 O HETATM 0 H2 PCA A 1 14.093 1.807 -6.231 1.00 32.42 H new HETATM 0 HA PCA A 1 11.886 1.565 -5.177 1.00 43.51 H new HETATM 0 HB2 PCA A 1 13.763 0.083 -3.355 1.00 51.12 H new HETATM 0 HB3 PCA A 1 12.669 -0.583 -4.550 1.00 51.12 H new HETATM 0 HG2 PCA A 1 15.450 -0.334 -4.916 1.00 63.24 H new HETATM 0 HG3 PCA A 1 14.299 -0.543 -6.221 1.00 63.24 H new ATOM 15 N THR A 2 11.198 2.630 -3.122 1.00 63.15 N ATOM 16 CA THR A 2 10.751 3.292 -1.902 1.00 54.42 C ATOM 17 C THR A 2 9.373 2.788 -1.482 1.00 13.40 C ATOM 18 O THR A 2 8.562 2.399 -2.322 1.00 61.22 O ATOM 19 CB THR A 2 10.710 4.809 -2.103 1.00 24.32 C ATOM 20 OG1 THR A 2 9.636 5.186 -2.975 1.00 65.11 O ATOM 21 CG2 THR A 2 12.006 5.313 -2.702 1.00 62.32 C ATOM 0 H THR A 2 10.460 2.467 -3.807 1.00 63.15 H new ATOM 0 HA THR A 2 11.463 3.056 -1.111 1.00 54.42 H new ATOM 0 HB THR A 2 10.559 5.254 -1.120 1.00 24.32 H new ATOM 0 HG21 THR A 2 11.950 6.393 -2.834 1.00 62.32 H new ATOM 0 HG22 THR A 2 12.833 5.072 -2.035 1.00 62.32 H new ATOM 0 HG23 THR A 2 12.169 4.837 -3.669 1.00 62.32 H new ATOM 28 N CYS A 3 9.117 2.799 -0.178 1.00 33.43 N ATOM 29 CA CYS A 3 7.837 2.345 0.353 1.00 22.52 C ATOM 30 C CYS A 3 7.277 3.351 1.354 1.00 1.03 C ATOM 31 O CYS A 3 8.029 4.015 2.067 1.00 11.15 O ATOM 32 CB CYS A 3 7.994 0.976 1.018 1.00 31.24 C ATOM 33 SG CYS A 3 7.908 -0.431 -0.139 1.00 22.12 S ATOM 0 H CYS A 3 9.779 3.117 0.530 1.00 33.43 H new ATOM 0 HA CYS A 3 7.136 2.258 -0.477 1.00 22.52 H new ATOM 0 HB2 CYS A 3 8.951 0.945 1.539 1.00 31.24 H new ATOM 0 HB3 CYS A 3 7.216 0.860 1.773 1.00 31.24 H new ATOM 38 N VAL A 4 5.952 3.460 1.401 1.00 63.12 N ATOM 39 CA VAL A 4 5.293 4.387 2.314 1.00 20.14 C ATOM 40 C VAL A 4 4.446 3.642 3.340 1.00 25.41 C ATOM 41 O VAL A 4 4.262 2.428 3.246 1.00 42.12 O ATOM 42 CB VAL A 4 4.399 5.387 1.556 1.00 41.02 C ATOM 43 CG1 VAL A 4 5.225 6.215 0.586 1.00 22.11 C ATOM 44 CG2 VAL A 4 3.277 4.661 0.828 1.00 31.25 C ATOM 0 H VAL A 4 5.315 2.918 0.818 1.00 63.12 H new ATOM 0 HA VAL A 4 6.082 4.935 2.828 1.00 20.14 H new ATOM 0 HB VAL A 4 3.949 6.063 2.283 1.00 41.02 H new ATOM 0 HG11 VAL A 4 4.575 6.915 0.061 1.00 22.11 H new ATOM 0 HG12 VAL A 4 5.986 6.769 1.136 1.00 22.11 H new ATOM 0 HG13 VAL A 4 5.707 5.556 -0.136 1.00 22.11 H new ATOM 0 HG21 VAL A 4 2.658 5.386 0.299 1.00 31.25 H new ATOM 0 HG22 VAL A 4 3.703 3.957 0.113 1.00 31.25 H new ATOM 0 HG23 VAL A 4 2.666 4.119 1.550 1.00 31.25 H new ATOM 54 N SER A 5 3.930 4.379 4.319 1.00 3.51 N ATOM 55 CA SER A 5 3.100 3.791 5.363 1.00 51.44 C ATOM 56 C SER A 5 1.901 3.062 4.764 1.00 12.35 C ATOM 57 O SER A 5 1.762 1.848 4.915 1.00 42.31 O ATOM 58 CB SER A 5 2.619 4.875 6.330 1.00 42.01 C ATOM 59 OG SER A 5 2.580 4.390 7.661 1.00 24.41 O ATOM 0 H SER A 5 4.073 5.385 4.410 1.00 3.51 H new ATOM 0 HA SER A 5 3.706 3.067 5.908 1.00 51.44 H new ATOM 0 HB2 SER A 5 3.283 5.738 6.273 1.00 42.01 H new ATOM 0 HB3 SER A 5 1.627 5.216 6.035 1.00 42.01 H new ATOM 0 HG SER A 5 2.271 5.102 8.260 1.00 24.41 H new ATOM 65 N CYS A 6 1.037 3.809 4.083 1.00 0.23 N ATOM 66 CA CYS A 6 -0.149 3.230 3.464 1.00 34.20 C ATOM 67 C CYS A 6 -0.523 3.969 2.184 1.00 34.11 C ATOM 68 O CYS A 6 -0.587 5.198 2.163 1.00 52.02 O ATOM 69 CB CYS A 6 -1.334 3.288 4.428 1.00 14.01 C ATOM 70 SG CYS A 6 -1.081 2.425 6.011 1.00 51.33 S ATOM 0 H CYS A 6 1.136 4.815 3.946 1.00 0.23 H new ATOM 0 HA CYS A 6 0.084 2.193 3.221 1.00 34.20 H new ATOM 0 HB2 CYS A 6 -1.565 4.333 4.634 1.00 14.01 H new ATOM 0 HB3 CYS A 6 -2.206 2.861 3.934 1.00 14.01 H new ATOM 75 N VAL A 7 -0.799 3.213 1.128 1.00 20.24 N ATOM 76 CA VAL A 7 -1.203 3.799 -0.144 1.00 34.13 C ATOM 77 C VAL A 7 -2.615 3.346 -0.489 1.00 12.10 C ATOM 78 O VAL A 7 -2.884 2.149 -0.585 1.00 44.55 O ATOM 79 CB VAL A 7 -0.247 3.409 -1.289 1.00 61.15 C ATOM 80 CG1 VAL A 7 1.020 4.251 -1.239 1.00 32.43 C ATOM 81 CG2 VAL A 7 0.086 1.927 -1.229 1.00 20.35 C ATOM 0 H VAL A 7 -0.750 2.194 1.127 1.00 20.24 H new ATOM 0 HA VAL A 7 -1.169 4.883 -0.034 1.00 34.13 H new ATOM 0 HB VAL A 7 -0.749 3.605 -2.237 1.00 61.15 H new ATOM 0 HG11 VAL A 7 1.682 3.961 -2.055 1.00 32.43 H new ATOM 0 HG12 VAL A 7 0.761 5.305 -1.339 1.00 32.43 H new ATOM 0 HG13 VAL A 7 1.526 4.091 -0.287 1.00 32.43 H new ATOM 0 HG21 VAL A 7 0.762 1.673 -2.046 1.00 20.35 H new ATOM 0 HG22 VAL A 7 0.566 1.700 -0.277 1.00 20.35 H new ATOM 0 HG23 VAL A 7 -0.830 1.344 -1.321 1.00 20.35 H new ATOM 91 N ASN A 8 -3.521 4.301 -0.655 1.00 44.01 N ATOM 92 CA ASN A 8 -4.910 3.986 -0.964 1.00 21.11 C ATOM 93 C ASN A 8 -5.096 3.630 -2.434 1.00 3.54 C ATOM 94 O ASN A 8 -4.410 4.158 -3.309 1.00 21.14 O ATOM 95 CB ASN A 8 -5.815 5.161 -0.589 1.00 35.22 C ATOM 96 CG ASN A 8 -7.249 4.733 -0.351 1.00 74.21 C ATOM 97 OD1 ASN A 8 -7.890 4.151 -1.226 1.00 3.03 O ATOM 98 ND2 ASN A 8 -7.760 5.021 0.840 1.00 62.12 N ATOM 0 H ASN A 8 -3.320 5.298 -0.581 1.00 44.01 H new ATOM 0 HA ASN A 8 -5.188 3.113 -0.374 1.00 21.11 H new ATOM 0 HB2 ASN A 8 -5.428 5.641 0.310 1.00 35.22 H new ATOM 0 HB3 ASN A 8 -5.788 5.905 -1.385 1.00 35.22 H new ATOM 0 HD21 ASN A 8 -8.721 4.758 1.060 1.00 62.12 H new ATOM 0 HD22 ASN A 8 -7.192 5.505 1.535 1.00 62.12 H new ATOM 105 N PHE A 9 -6.038 2.729 -2.690 1.00 64.24 N ATOM 106 CA PHE A 9 -6.342 2.285 -4.044 1.00 5.34 C ATOM 107 C PHE A 9 -7.845 2.080 -4.209 1.00 41.44 C ATOM 108 O PHE A 9 -8.477 1.372 -3.421 1.00 41.05 O ATOM 109 CB PHE A 9 -5.604 0.982 -4.358 1.00 13.24 C ATOM 110 CG PHE A 9 -4.108 1.105 -4.294 1.00 64.43 C ATOM 111 CD1 PHE A 9 -3.458 2.156 -4.922 1.00 14.14 C ATOM 112 CD2 PHE A 9 -3.353 0.168 -3.608 1.00 62.32 C ATOM 113 CE1 PHE A 9 -2.082 2.270 -4.866 1.00 4.02 C ATOM 114 CE2 PHE A 9 -1.977 0.277 -3.548 1.00 0.30 C ATOM 115 CZ PHE A 9 -1.340 1.328 -4.177 1.00 43.55 C ATOM 0 H PHE A 9 -6.609 2.288 -1.969 1.00 64.24 H new ATOM 0 HA PHE A 9 -6.010 3.055 -4.740 1.00 5.34 H new ATOM 0 HB2 PHE A 9 -5.927 0.214 -3.656 1.00 13.24 H new ATOM 0 HB3 PHE A 9 -5.890 0.644 -5.354 1.00 13.24 H new ATOM 0 HD1 PHE A 9 -4.033 2.894 -5.461 1.00 14.14 H new ATOM 0 HD2 PHE A 9 -3.845 -0.657 -3.115 1.00 62.32 H new ATOM 0 HE1 PHE A 9 -1.587 3.093 -5.359 1.00 4.02 H new ATOM 0 HE2 PHE A 9 -1.400 -0.460 -3.009 1.00 0.30 H new ATOM 0 HZ PHE A 9 -0.264 1.414 -4.131 1.00 43.55 H new ATOM 125 N GLY A 10 -8.413 2.707 -5.235 1.00 12.24 N ATOM 126 CA GLY A 10 -9.837 2.584 -5.482 1.00 13.13 C ATOM 127 C GLY A 10 -10.677 3.112 -4.334 1.00 3.15 C ATOM 128 O GLY A 10 -11.866 2.804 -4.236 1.00 20.30 O ATOM 0 H GLY A 10 -7.912 3.298 -5.899 1.00 12.24 H new ATOM 0 HA2 GLY A 10 -10.092 3.126 -6.393 1.00 13.13 H new ATOM 0 HA3 GLY A 10 -10.083 1.536 -5.655 1.00 13.13 H new ATOM 132 N ASN A 11 -10.062 3.908 -3.462 1.00 53.23 N ATOM 133 CA ASN A 11 -10.765 4.476 -2.318 1.00 34.40 C ATOM 134 C ASN A 11 -11.389 3.378 -1.461 1.00 3.23 C ATOM 135 O ASN A 11 -12.559 3.456 -1.087 1.00 23.31 O ATOM 136 CB ASN A 11 -11.847 5.450 -2.789 1.00 1.53 C ATOM 137 CG ASN A 11 -12.112 6.552 -1.782 1.00 51.22 C ATOM 138 OD1 ASN A 11 -12.928 6.394 -0.872 1.00 1.34 O ATOM 139 ND2 ASN A 11 -11.424 7.676 -1.939 1.00 32.24 N ATOM 0 H ASN A 11 -9.079 4.173 -3.527 1.00 53.23 H new ATOM 0 HA ASN A 11 -10.040 5.017 -1.710 1.00 34.40 H new ATOM 0 HB2 ASN A 11 -11.544 5.894 -3.738 1.00 1.53 H new ATOM 0 HB3 ASN A 11 -12.770 4.901 -2.974 1.00 1.53 H new ATOM 0 HD21 ASN A 11 -11.561 8.452 -1.292 1.00 32.24 H new ATOM 0 HD22 ASN A 11 -10.758 7.763 -2.707 1.00 32.24 H new ATOM 146 N GLY A 12 -10.598 2.354 -1.154 1.00 41.15 N ATOM 147 CA GLY A 12 -11.095 1.255 -0.346 1.00 11.43 C ATOM 148 C GLY A 12 -9.997 0.310 0.103 1.00 2.12 C ATOM 149 O GLY A 12 -10.030 -0.199 1.224 1.00 12.44 O ATOM 0 H GLY A 12 -9.626 2.266 -1.449 1.00 41.15 H new ATOM 0 HA2 GLY A 12 -11.603 1.656 0.531 1.00 11.43 H new ATOM 0 HA3 GLY A 12 -11.837 0.697 -0.917 1.00 11.43 H new ATOM 153 N PHE A 13 -9.024 0.067 -0.770 1.00 43.44 N ATOM 154 CA PHE A 13 -7.921 -0.830 -0.447 1.00 64.51 C ATOM 155 C PHE A 13 -6.637 -0.050 -0.191 1.00 44.11 C ATOM 156 O PHE A 13 -6.472 1.068 -0.674 1.00 32.31 O ATOM 157 CB PHE A 13 -7.702 -1.833 -1.581 1.00 54.04 C ATOM 158 CG PHE A 13 -8.709 -2.948 -1.598 1.00 35.25 C ATOM 159 CD1 PHE A 13 -8.658 -3.959 -0.652 1.00 1.34 C ATOM 160 CD2 PHE A 13 -9.706 -2.984 -2.559 1.00 42.12 C ATOM 161 CE1 PHE A 13 -9.583 -4.987 -0.665 1.00 24.23 C ATOM 162 CE2 PHE A 13 -10.634 -4.009 -2.577 1.00 11.35 C ATOM 163 CZ PHE A 13 -10.573 -5.011 -1.629 1.00 64.24 C ATOM 0 H PHE A 13 -8.977 0.477 -1.703 1.00 43.44 H new ATOM 0 HA PHE A 13 -8.183 -1.370 0.463 1.00 64.51 H new ATOM 0 HB2 PHE A 13 -7.740 -1.306 -2.534 1.00 54.04 H new ATOM 0 HB3 PHE A 13 -6.702 -2.258 -1.491 1.00 54.04 H new ATOM 0 HD1 PHE A 13 -7.887 -3.944 0.104 1.00 1.34 H new ATOM 0 HD2 PHE A 13 -9.759 -2.203 -3.303 1.00 42.12 H new ATOM 0 HE1 PHE A 13 -9.532 -5.770 0.077 1.00 24.23 H new ATOM 0 HE2 PHE A 13 -11.406 -4.026 -3.332 1.00 11.35 H new ATOM 0 HZ PHE A 13 -11.297 -5.812 -1.641 1.00 64.24 H new ATOM 173 N CYS A 14 -5.728 -0.647 0.572 1.00 0.23 N ATOM 174 CA CYS A 14 -4.456 -0.010 0.888 1.00 64.12 C ATOM 175 C CYS A 14 -3.286 -0.874 0.434 1.00 43.24 C ATOM 176 O CYS A 14 -3.438 -2.073 0.195 1.00 73.21 O ATOM 177 CB CYS A 14 -4.341 0.261 2.388 1.00 55.22 C ATOM 178 SG CYS A 14 -5.098 1.827 2.922 1.00 40.22 S ATOM 0 H CYS A 14 -5.849 -1.572 0.983 1.00 0.23 H new ATOM 0 HA CYS A 14 -4.422 0.939 0.353 1.00 64.12 H new ATOM 0 HB2 CYS A 14 -4.809 -0.560 2.931 1.00 55.22 H new ATOM 0 HB3 CYS A 14 -3.287 0.267 2.665 1.00 55.22 H new ATOM 183 N GLY A 15 -2.118 -0.253 0.323 1.00 61.32 N ATOM 184 CA GLY A 15 -0.931 -0.971 -0.094 1.00 41.12 C ATOM 185 C GLY A 15 0.297 -0.545 0.684 1.00 53.23 C ATOM 186 O GLY A 15 0.391 0.597 1.136 1.00 5.22 O ATOM 0 H GLY A 15 -1.973 0.738 0.515 1.00 61.32 H new ATOM 0 HA2 GLY A 15 -1.090 -2.041 0.039 1.00 41.12 H new ATOM 0 HA3 GLY A 15 -0.762 -0.803 -1.158 1.00 41.12 H new ATOM 190 N ASP A 16 1.241 -1.463 0.839 1.00 63.42 N ATOM 191 CA ASP A 16 2.472 -1.178 1.567 1.00 11.52 C ATOM 192 C ASP A 16 3.500 -0.501 0.661 1.00 52.31 C ATOM 193 O ASP A 16 4.538 -0.033 1.129 1.00 40.33 O ATOM 194 CB ASP A 16 3.058 -2.475 2.131 1.00 63.44 C ATOM 195 CG ASP A 16 3.621 -3.370 1.044 1.00 1.45 C ATOM 196 OD1 ASP A 16 3.271 -3.157 -0.138 1.00 14.14 O ATOM 197 OD2 ASP A 16 4.417 -4.274 1.367 1.00 2.42 O ATOM 0 H ASP A 16 1.179 -2.412 0.471 1.00 63.42 H new ATOM 0 HA ASP A 16 2.233 -0.499 2.386 1.00 11.52 H new ATOM 0 HB2 ASP A 16 3.845 -2.235 2.846 1.00 63.44 H new ATOM 0 HB3 ASP A 16 2.284 -3.014 2.678 1.00 63.44 H new ATOM 202 N ASN A 17 3.211 -0.468 -0.640 1.00 32.51 N ATOM 203 CA ASN A 17 4.116 0.131 -1.617 1.00 33.45 C ATOM 204 C ASN A 17 5.297 -0.795 -1.903 1.00 15.11 C ATOM 205 O ASN A 17 6.218 -0.431 -2.635 1.00 21.24 O ATOM 206 CB ASN A 17 4.622 1.491 -1.129 1.00 2.52 C ATOM 207 CG ASN A 17 5.166 2.344 -2.259 1.00 3.51 C ATOM 208 OD1 ASN A 17 5.057 1.984 -3.432 1.00 62.52 O ATOM 209 ND2 ASN A 17 5.754 3.482 -1.912 1.00 24.51 N ATOM 0 H ASN A 17 2.355 -0.850 -1.041 1.00 32.51 H new ATOM 0 HA ASN A 17 3.557 0.279 -2.541 1.00 33.45 H new ATOM 0 HB2 ASN A 17 3.809 2.023 -0.635 1.00 2.52 H new ATOM 0 HB3 ASN A 17 5.403 1.339 -0.384 1.00 2.52 H new ATOM 0 HD21 ASN A 17 6.137 4.097 -2.629 1.00 24.51 H new ATOM 0 HD22 ASN A 17 5.822 3.741 -0.928 1.00 24.51 H new ATOM 216 N CYS A 18 5.266 -1.996 -1.325 1.00 15.10 N ATOM 217 CA CYS A 18 6.330 -2.970 -1.521 1.00 22.20 C ATOM 218 C CYS A 18 5.794 -4.237 -2.190 1.00 1.12 C ATOM 219 O CYS A 18 6.565 -5.118 -2.571 1.00 4.25 O ATOM 220 CB CYS A 18 6.977 -3.328 -0.179 1.00 61.22 C ATOM 221 SG CYS A 18 7.131 -1.932 0.985 1.00 71.41 S ATOM 0 H CYS A 18 4.512 -2.314 -0.716 1.00 15.10 H new ATOM 0 HA CYS A 18 7.080 -2.523 -2.173 1.00 22.20 H new ATOM 0 HB2 CYS A 18 6.390 -4.115 0.294 1.00 61.22 H new ATOM 0 HB3 CYS A 18 7.969 -3.739 -0.367 1.00 61.22 H new ATOM 226 N GLY A 19 4.472 -4.322 -2.332 1.00 72.35 N ATOM 227 CA GLY A 19 3.866 -5.485 -2.955 1.00 31.20 C ATOM 228 C GLY A 19 2.732 -6.080 -2.134 1.00 24.23 C ATOM 229 O GLY A 19 2.257 -7.176 -2.433 1.00 52.55 O ATOM 0 H GLY A 19 3.812 -3.607 -2.027 1.00 72.35 H new ATOM 0 HA2 GLY A 19 3.487 -5.207 -3.938 1.00 31.20 H new ATOM 0 HA3 GLY A 19 4.631 -6.246 -3.112 1.00 31.20 H new ATOM 233 N ASN A 20 2.294 -5.365 -1.099 1.00 61.43 N ATOM 234 CA ASN A 20 1.211 -5.845 -0.245 1.00 23.23 C ATOM 235 C ASN A 20 -0.072 -5.056 -0.480 1.00 63.44 C ATOM 236 O ASN A 20 -0.037 -3.856 -0.753 1.00 54.22 O ATOM 237 CB ASN A 20 1.607 -5.748 1.229 1.00 15.32 C ATOM 238 CG ASN A 20 0.659 -6.510 2.134 1.00 21.55 C ATOM 239 OD1 ASN A 20 -0.009 -7.450 1.703 1.00 21.11 O ATOM 240 ND2 ASN A 20 0.594 -6.107 3.397 1.00 72.52 N ATOM 0 H ASN A 20 2.671 -4.455 -0.833 1.00 61.43 H new ATOM 0 HA ASN A 20 1.029 -6.888 -0.503 1.00 23.23 H new ATOM 0 HB2 ASN A 20 2.618 -6.136 1.357 1.00 15.32 H new ATOM 0 HB3 ASN A 20 1.627 -4.700 1.529 1.00 15.32 H new ATOM 0 HD21 ASN A 20 -0.027 -6.581 4.052 1.00 72.52 H new ATOM 0 HD22 ASN A 20 1.165 -5.323 3.712 1.00 72.52 H new ATOM 247 N SER A 21 -1.205 -5.740 -0.361 1.00 41.02 N ATOM 248 CA SER A 21 -2.507 -5.113 -0.548 1.00 54.43 C ATOM 249 C SER A 21 -3.508 -5.659 0.464 1.00 24.32 C ATOM 250 O SER A 21 -3.519 -6.856 0.755 1.00 60.43 O ATOM 251 CB SER A 21 -3.010 -5.345 -1.972 1.00 55.12 C ATOM 252 OG SER A 21 -3.675 -6.592 -2.087 1.00 72.43 O ATOM 0 H SER A 21 -1.247 -6.734 -0.135 1.00 41.02 H new ATOM 0 HA SER A 21 -2.402 -4.040 -0.388 1.00 54.43 H new ATOM 0 HB2 SER A 21 -3.689 -4.541 -2.256 1.00 55.12 H new ATOM 0 HB3 SER A 21 -2.170 -5.313 -2.666 1.00 55.12 H new ATOM 0 HG SER A 21 -3.987 -6.713 -3.008 1.00 72.43 H new ATOM 258 N TRP A 22 -4.336 -4.778 1.015 1.00 13.50 N ATOM 259 CA TRP A 22 -5.321 -5.184 2.012 1.00 5.23 C ATOM 260 C TRP A 22 -6.439 -4.153 2.140 1.00 51.14 C ATOM 261 O TRP A 22 -6.219 -2.959 1.952 1.00 22.43 O ATOM 262 CB TRP A 22 -4.632 -5.364 3.361 1.00 12.41 C ATOM 263 CG TRP A 22 -4.011 -4.098 3.860 1.00 23.20 C ATOM 264 CD1 TRP A 22 -4.550 -3.227 4.755 1.00 13.25 C ATOM 265 CD2 TRP A 22 -2.744 -3.550 3.476 1.00 43.34 C ATOM 266 NE1 TRP A 22 -3.698 -2.169 4.960 1.00 3.31 N ATOM 267 CE2 TRP A 22 -2.581 -2.344 4.184 1.00 61.41 C ATOM 268 CE3 TRP A 22 -1.731 -3.962 2.604 1.00 73.44 C ATOM 269 CZ2 TRP A 22 -1.448 -1.546 4.045 1.00 62.24 C ATOM 270 CZ3 TRP A 22 -0.608 -3.171 2.467 1.00 44.21 C ATOM 271 CH2 TRP A 22 -0.473 -1.974 3.184 1.00 4.51 C ATOM 0 H TRP A 22 -4.345 -3.783 0.790 1.00 13.50 H new ATOM 0 HA TRP A 22 -5.765 -6.126 1.691 1.00 5.23 H new ATOM 0 HB2 TRP A 22 -5.358 -5.721 4.091 1.00 12.41 H new ATOM 0 HB3 TRP A 22 -3.864 -6.132 3.273 1.00 12.41 H new ATOM 0 HD1 TRP A 22 -5.510 -3.350 5.235 1.00 13.25 H new ATOM 0 HE1 TRP A 22 -3.868 -1.382 5.587 1.00 3.31 H new ATOM 0 HE3 TRP A 22 -1.826 -4.883 2.048 1.00 73.44 H new ATOM 0 HZ2 TRP A 22 -1.342 -0.623 4.596 1.00 62.24 H new ATOM 0 HZ3 TRP A 22 0.180 -3.480 1.796 1.00 44.21 H new ATOM 0 HH2 TRP A 22 0.418 -1.377 3.055 1.00 4.51 H new ATOM 282 N ALA A 23 -7.637 -4.623 2.478 1.00 11.45 N ATOM 283 CA ALA A 23 -8.783 -3.737 2.648 1.00 54.15 C ATOM 284 C ALA A 23 -8.540 -2.774 3.804 1.00 0.55 C ATOM 285 O ALA A 23 -8.155 -3.190 4.897 1.00 53.21 O ATOM 286 CB ALA A 23 -10.049 -4.546 2.884 1.00 1.40 C ATOM 0 H ALA A 23 -7.838 -5.610 2.639 1.00 11.45 H new ATOM 0 HA ALA A 23 -8.912 -3.156 1.735 1.00 54.15 H new ATOM 0 HB1 ALA A 23 -10.895 -3.870 3.009 1.00 1.40 H new ATOM 0 HB2 ALA A 23 -10.229 -5.198 2.029 1.00 1.40 H new ATOM 0 HB3 ALA A 23 -9.932 -5.151 3.783 1.00 1.40 H new ATOM 292 N CYS A 24 -8.750 -1.484 3.559 1.00 35.20 N ATOM 293 CA CYS A 24 -8.531 -0.475 4.589 1.00 12.34 C ATOM 294 C CYS A 24 -9.605 0.606 4.562 1.00 55.32 C ATOM 295 O CYS A 24 -10.347 0.743 3.590 1.00 45.12 O ATOM 296 CB CYS A 24 -7.154 0.167 4.408 1.00 1.23 C ATOM 297 SG CYS A 24 -7.070 1.381 3.049 1.00 13.33 S ATOM 0 H CYS A 24 -9.069 -1.115 2.663 1.00 35.20 H new ATOM 0 HA CYS A 24 -8.583 -0.976 5.555 1.00 12.34 H new ATOM 0 HB2 CYS A 24 -6.869 0.659 5.338 1.00 1.23 H new ATOM 0 HB3 CYS A 24 -6.420 -0.618 4.225 1.00 1.23 H new ATOM 302 N SER A 25 -9.661 1.384 5.637 1.00 15.45 N ATOM 303 CA SER A 25 -10.617 2.478 5.749 1.00 73.41 C ATOM 304 C SER A 25 -9.911 3.820 5.559 1.00 13.31 C ATOM 305 O SER A 25 -10.542 4.823 5.229 1.00 63.24 O ATOM 306 CB SER A 25 -11.314 2.439 7.110 1.00 53.13 C ATOM 307 OG SER A 25 -10.372 2.504 8.167 1.00 45.33 O ATOM 0 H SER A 25 -9.051 1.276 6.448 1.00 15.45 H new ATOM 0 HA SER A 25 -11.368 2.362 4.968 1.00 73.41 H new ATOM 0 HB2 SER A 25 -12.012 3.273 7.189 1.00 53.13 H new ATOM 0 HB3 SER A 25 -11.900 1.524 7.196 1.00 53.13 H new ATOM 0 HG SER A 25 -10.842 2.479 9.026 1.00 45.33 H new ATOM 313 N GLY A 26 -8.593 3.825 5.767 1.00 1.43 N ATOM 314 CA GLY A 26 -7.818 5.043 5.612 1.00 31.34 C ATOM 315 C GLY A 26 -6.796 5.226 6.719 1.00 1.23 C ATOM 316 O GLY A 26 -7.122 5.729 7.795 1.00 52.31 O ATOM 0 H GLY A 26 -8.051 3.005 6.040 1.00 1.43 H new ATOM 0 HA2 GLY A 26 -7.307 5.025 4.649 1.00 31.34 H new ATOM 0 HA3 GLY A 26 -8.492 5.900 5.599 1.00 31.34 H new ATOM 320 N CYS A 27 -5.555 4.821 6.457 1.00 40.43 N ATOM 321 CA CYS A 27 -4.483 4.948 7.443 1.00 20.23 C ATOM 322 C CYS A 27 -4.359 6.388 7.931 1.00 74.51 C ATOM 323 O CYS A 27 -4.117 6.583 9.141 1.00 64.31 O ATOM 324 CB CYS A 27 -3.148 4.485 6.853 1.00 51.35 C ATOM 325 SG CYS A 27 -2.853 2.689 6.972 1.00 71.13 S ATOM 326 OXT CYS A 27 -4.505 7.308 7.100 1.00 32.25 O ATOM 0 H CYS A 27 -5.267 4.403 5.572 1.00 40.43 H new ATOM 0 HA CYS A 27 -4.735 4.312 8.291 1.00 20.23 H new ATOM 0 HB2 CYS A 27 -3.107 4.779 5.804 1.00 51.35 H new ATOM 0 HB3 CYS A 27 -2.339 5.008 7.362 1.00 51.35 H new TER 331 CYS A 27 HETATM 332 C1 3HD A 28 9.048 6.437 -2.597 1.00 0.00 C HETATM 333 C2 3HD A 28 7.681 6.639 -3.245 1.00 0.00 C HETATM 334 O2 3HD A 28 7.123 7.870 -2.808 1.00 0.00 O HETATM 335 C3 3HD A 28 7.820 6.652 -4.763 1.00 0.00 C HETATM 336 O3 3HD A 28 6.564 6.967 -5.349 1.00 0.00 O HETATM 337 CH3 3HD A 28 6.321 6.228 -6.538 1.00 0.00 C HETATM 338 C4 3HD A 28 8.856 7.690 -5.178 1.00 0.00 C HETATM 339 O4 3HD A 28 9.075 7.615 -6.579 1.00 0.00 O HETATM 340 C5 3HD A 28 10.169 7.442 -4.442 1.00 0.00 C HETATM 341 O5 3HD A 28 9.951 7.462 -3.020 1.00 0.00 O HETATM 342 C6 3HD A 28 11.210 8.499 -4.749 1.00 0.00 C HETATM 343 O6 3HD A 28 11.565 8.486 -6.125 1.00 0.00 O HETATM 0 HO6 3HD A 28 12.237 9.179 -6.296 1.00 0.00 H new HETATM 0 HO4 3HD A 28 9.986 7.913 -6.784 1.00 0.00 H new HETATM 0 HO2 3HD A 28 6.617 8.279 -3.541 1.00 0.00 H new HETATM 0 HC1 3HD A 28 8.950 6.454 -1.512 1.00 0.00 H new HETATM 0 H62 3HD A 28 10.824 9.482 -4.479 1.00 0.00 H new HETATM 0 H61 3HD A 28 12.097 8.327 -4.140 1.00 0.00 H new HETATM 0 H5 3HD A 28 10.530 6.470 -4.779 1.00 0.00 H new HETATM 0 H4 3HD A 28 8.485 8.682 -4.921 1.00 0.00 H new HETATM 0 H33 3HD A 28 7.098 6.449 -7.269 1.00 0.00 H new HETATM 0 H32 3HD A 28 6.329 5.162 -6.312 1.00 0.00 H new HETATM 0 H31 3HD A 28 5.349 6.505 -6.946 1.00 0.00 H new HETATM 0 H3 3HD A 28 8.144 5.669 -5.105 1.00 0.00 H new HETATM 0 H2 3HD A 28 7.025 5.819 -2.954 1.00 0.00 H new