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 Set 1.1: A 17 ASN : amide:sc= -3.62 K(o=-3.6,f=-2.1!) USER MOD Set 1.2: A 28 3HD O2 : rot 150:sc= 0.0532 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= -0.55 K(o=-0.55,f=-5.2!) USER MOD Single : A 11 ASN : amide:sc= 0 X(o=0,f=0.07) USER MOD Single : A 20 ASN : amide:sc= -0.531 X(o=-0.53,f=-0.49) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot -34:sc= 0.977 USER MOD Single : A 28 3HD O4 : rot -151:sc= 0.744 USER MOD Single : A 28 3HD O6 : rot 180:sc= 0.921 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 11.430 0.818 -5.183 1.00 71.23 N HETATM 2 CA PCA A 1 12.384 1.890 -4.853 1.00 73.44 C HETATM 3 CB PCA A 1 12.164 2.932 -5.955 1.00 23.23 C HETATM 4 CG PCA A 1 11.427 2.168 -7.057 1.00 73.41 C HETATM 5 CD PCA A 1 10.917 0.885 -6.405 1.00 3.23 C HETATM 6 OE PCA A 1 10.153 0.035 -6.907 1.00 71.24 O HETATM 7 C PCA A 1 12.124 2.479 -3.468 1.00 64.25 C HETATM 8 O PCA A 1 13.037 2.485 -2.642 1.00 34.21 O HETATM 0 H2 PCA A 1 11.641 0.445 -6.131 1.00 71.23 H new HETATM 0 HA PCA A 1 13.412 1.529 -4.814 1.00 73.44 H new HETATM 0 HB2 PCA A 1 11.575 3.775 -5.593 1.00 23.23 H new HETATM 0 HB3 PCA A 1 13.110 3.336 -6.315 1.00 23.23 H new HETATM 0 HG2 PCA A 1 10.602 2.758 -7.457 1.00 73.41 H new HETATM 0 HG3 PCA A 1 12.093 1.945 -7.891 1.00 73.41 H new ATOM 15 N THR A 2 10.907 2.959 -3.232 1.00 33.32 N ATOM 16 CA THR A 2 10.553 3.542 -1.944 1.00 63.41 C ATOM 17 C THR A 2 9.194 3.034 -1.472 1.00 54.33 C ATOM 18 O THR A 2 8.265 2.890 -2.266 1.00 55.03 O ATOM 19 CB THR A 2 10.534 5.069 -2.041 1.00 41.24 C ATOM 20 OG1 THR A 2 9.576 5.514 -3.013 1.00 62.43 O ATOM 21 CG2 THR A 2 11.892 5.604 -2.438 1.00 12.03 C ATOM 0 H THR A 2 10.150 2.955 -3.916 1.00 33.32 H new ATOM 0 HA THR A 2 11.306 3.240 -1.216 1.00 63.41 H new ATOM 0 HB THR A 2 10.261 5.445 -1.055 1.00 41.24 H new ATOM 0 HG21 THR A 2 11.851 6.691 -2.500 1.00 12.03 H new ATOM 0 HG22 THR A 2 12.631 5.311 -1.692 1.00 12.03 H new ATOM 0 HG23 THR A 2 12.174 5.196 -3.409 1.00 12.03 H new ATOM 28 N CYS A 3 9.087 2.764 -0.175 1.00 72.24 N ATOM 29 CA CYS A 3 7.841 2.272 0.403 1.00 54.03 C ATOM 30 C CYS A 3 7.271 3.275 1.402 1.00 61.42 C ATOM 31 O CYS A 3 8.007 3.864 2.194 1.00 3.00 O ATOM 32 CB CYS A 3 8.070 0.923 1.088 1.00 12.20 C ATOM 33 SG CYS A 3 7.971 -0.511 -0.033 1.00 43.24 S ATOM 0 H CYS A 3 9.847 2.877 0.495 1.00 72.24 H new ATOM 0 HA CYS A 3 7.120 2.143 -0.405 1.00 54.03 H new ATOM 0 HB2 CYS A 3 9.051 0.931 1.563 1.00 12.20 H new ATOM 0 HB3 CYS A 3 7.333 0.801 1.881 1.00 12.20 H new ATOM 38 N VAL A 4 5.956 3.465 1.359 1.00 41.24 N ATOM 39 CA VAL A 4 5.288 4.398 2.260 1.00 24.34 C ATOM 40 C VAL A 4 4.451 3.658 3.299 1.00 2.23 C ATOM 41 O VAL A 4 4.284 2.441 3.225 1.00 43.12 O ATOM 42 CB VAL A 4 4.378 5.376 1.489 1.00 54.31 C ATOM 43 CG1 VAL A 4 5.191 6.193 0.498 1.00 31.11 C ATOM 44 CG2 VAL A 4 3.258 4.625 0.782 1.00 33.51 C ATOM 0 H VAL A 4 5.332 2.985 0.710 1.00 41.24 H new ATOM 0 HA VAL A 4 6.073 4.963 2.763 1.00 24.34 H new ATOM 0 HB VAL A 4 3.926 6.062 2.206 1.00 54.31 H new ATOM 0 HG11 VAL A 4 4.532 6.877 -0.037 1.00 31.11 H new ATOM 0 HG12 VAL A 4 5.950 6.764 1.033 1.00 31.11 H new ATOM 0 HG13 VAL A 4 5.675 5.525 -0.214 1.00 31.11 H new ATOM 0 HG21 VAL A 4 2.628 5.333 0.244 1.00 33.51 H new ATOM 0 HG22 VAL A 4 3.686 3.912 0.077 1.00 33.51 H new ATOM 0 HG23 VAL A 4 2.657 4.091 1.518 1.00 33.51 H new ATOM 54 N SER A 5 3.929 4.404 4.267 1.00 25.34 N ATOM 55 CA SER A 5 3.108 3.823 5.324 1.00 72.22 C ATOM 56 C SER A 5 1.907 3.087 4.739 1.00 51.25 C ATOM 57 O SER A 5 1.770 1.874 4.903 1.00 2.24 O ATOM 58 CB SER A 5 2.634 4.913 6.287 1.00 24.13 C ATOM 59 OG SER A 5 2.567 4.425 7.616 1.00 13.10 O ATOM 0 H SER A 5 4.060 5.413 4.342 1.00 25.34 H new ATOM 0 HA SER A 5 3.719 3.105 5.871 1.00 72.22 H new ATOM 0 HB2 SER A 5 3.315 5.763 6.242 1.00 24.13 H new ATOM 0 HB3 SER A 5 1.653 5.274 5.979 1.00 24.13 H new ATOM 0 HG SER A 5 2.263 5.141 8.212 1.00 13.10 H new ATOM 65 N CYS A 6 1.036 3.827 4.058 1.00 35.34 N ATOM 66 CA CYS A 6 -0.154 3.240 3.454 1.00 13.21 C ATOM 67 C CYS A 6 -0.553 3.984 2.185 1.00 64.24 C ATOM 68 O CYS A 6 -0.684 5.208 2.187 1.00 33.22 O ATOM 69 CB CYS A 6 -1.324 3.276 4.436 1.00 24.33 C ATOM 70 SG CYS A 6 -1.063 2.340 5.977 1.00 13.14 S ATOM 0 H CYS A 6 1.133 4.832 3.911 1.00 35.34 H new ATOM 0 HA CYS A 6 0.085 2.207 3.200 1.00 13.21 H new ATOM 0 HB2 CYS A 6 -1.534 4.315 4.690 1.00 24.33 H new ATOM 0 HB3 CYS A 6 -2.210 2.885 3.937 1.00 24.33 H new ATOM 75 N VAL A 7 -0.774 3.237 1.109 1.00 5.40 N ATOM 76 CA VAL A 7 -1.192 3.828 -0.156 1.00 21.43 C ATOM 77 C VAL A 7 -2.607 3.376 -0.493 1.00 0.43 C ATOM 78 O VAL A 7 -2.877 2.182 -0.596 1.00 62.25 O ATOM 79 CB VAL A 7 -0.246 3.447 -1.313 1.00 1.14 C ATOM 80 CG1 VAL A 7 0.985 4.342 -1.314 1.00 24.30 C ATOM 81 CG2 VAL A 7 0.151 1.980 -1.222 1.00 40.25 C ATOM 0 H VAL A 7 -0.671 2.222 1.088 1.00 5.40 H new ATOM 0 HA VAL A 7 -1.159 4.911 -0.038 1.00 21.43 H new ATOM 0 HB VAL A 7 -0.776 3.596 -2.254 1.00 1.14 H new ATOM 0 HG11 VAL A 7 1.641 4.058 -2.137 1.00 24.30 H new ATOM 0 HG12 VAL A 7 0.679 5.381 -1.435 1.00 24.30 H new ATOM 0 HG13 VAL A 7 1.518 4.229 -0.370 1.00 24.30 H new ATOM 0 HG21 VAL A 7 0.818 1.732 -2.047 1.00 40.25 H new ATOM 0 HG22 VAL A 7 0.661 1.799 -0.276 1.00 40.25 H new ATOM 0 HG23 VAL A 7 -0.742 1.357 -1.278 1.00 40.25 H new ATOM 91 N ASN A 8 -3.513 4.333 -0.647 1.00 55.14 N ATOM 92 CA ASN A 8 -4.905 4.019 -0.950 1.00 65.13 C ATOM 93 C ASN A 8 -5.104 3.705 -2.428 1.00 24.12 C ATOM 94 O ASN A 8 -4.452 4.286 -3.295 1.00 41.22 O ATOM 95 CB ASN A 8 -5.813 5.179 -0.532 1.00 24.15 C ATOM 96 CG ASN A 8 -7.239 4.734 -0.280 1.00 53.24 C ATOM 97 OD1 ASN A 8 -7.893 4.174 -1.160 1.00 33.52 O ATOM 98 ND2 ASN A 8 -7.729 4.983 0.927 1.00 60.55 N ATOM 0 H ASN A 8 -3.311 5.330 -0.568 1.00 55.14 H new ATOM 0 HA ASN A 8 -5.173 3.128 -0.382 1.00 65.13 H new ATOM 0 HB2 ASN A 8 -5.415 5.642 0.371 1.00 24.15 H new ATOM 0 HB3 ASN A 8 -5.805 5.942 -1.311 1.00 24.15 H new ATOM 0 HD21 ASN A 8 -8.684 4.708 1.156 1.00 60.55 H new ATOM 0 HD22 ASN A 8 -7.151 5.450 1.626 1.00 60.55 H new ATOM 105 N PHE A 9 -6.017 2.778 -2.699 1.00 24.21 N ATOM 106 CA PHE A 9 -6.326 2.369 -4.062 1.00 73.31 C ATOM 107 C PHE A 9 -7.827 2.138 -4.220 1.00 4.24 C ATOM 108 O PHE A 9 -8.442 1.424 -3.424 1.00 42.44 O ATOM 109 CB PHE A 9 -5.565 1.093 -4.423 1.00 53.25 C ATOM 110 CG PHE A 9 -4.072 1.233 -4.329 1.00 60.12 C ATOM 111 CD1 PHE A 9 -3.427 2.318 -4.900 1.00 13.41 C ATOM 112 CD2 PHE A 9 -3.315 0.278 -3.669 1.00 73.42 C ATOM 113 CE1 PHE A 9 -2.054 2.447 -4.816 1.00 2.02 C ATOM 114 CE2 PHE A 9 -1.942 0.402 -3.582 1.00 20.23 C ATOM 115 CZ PHE A 9 -1.310 1.488 -4.155 1.00 0.04 C ATOM 0 H PHE A 9 -6.560 2.293 -1.984 1.00 24.21 H new ATOM 0 HA PHE A 9 -6.017 3.167 -4.737 1.00 73.31 H new ATOM 0 HB2 PHE A 9 -5.888 0.289 -3.762 1.00 53.25 H new ATOM 0 HB3 PHE A 9 -5.830 0.797 -5.438 1.00 53.25 H new ATOM 0 HD1 PHE A 9 -4.004 3.071 -5.416 1.00 13.41 H new ATOM 0 HD2 PHE A 9 -3.804 -0.573 -3.218 1.00 73.42 H new ATOM 0 HE1 PHE A 9 -1.562 3.297 -5.267 1.00 2.02 H new ATOM 0 HE2 PHE A 9 -1.363 -0.350 -3.066 1.00 20.23 H new ATOM 0 HZ PHE A 9 -0.237 1.588 -4.087 1.00 0.04 H new ATOM 125 N GLY A 10 -8.409 2.751 -5.244 1.00 21.33 N ATOM 126 CA GLY A 10 -9.833 2.603 -5.485 1.00 12.22 C ATOM 127 C GLY A 10 -10.675 3.121 -4.335 1.00 33.32 C ATOM 128 O GLY A 10 -11.860 2.798 -4.232 1.00 72.42 O ATOM 0 H GLY A 10 -7.921 3.348 -5.912 1.00 21.33 H new ATOM 0 HA2 GLY A 10 -10.101 3.137 -6.396 1.00 12.22 H new ATOM 0 HA3 GLY A 10 -10.062 1.551 -5.653 1.00 12.22 H new ATOM 132 N ASN A 11 -10.068 3.927 -3.466 1.00 13.35 N ATOM 133 CA ASN A 11 -10.775 4.489 -2.319 1.00 11.22 C ATOM 134 C ASN A 11 -11.392 3.385 -1.466 1.00 34.41 C ATOM 135 O ASN A 11 -12.557 3.465 -1.075 1.00 45.23 O ATOM 136 CB ASN A 11 -11.861 5.458 -2.789 1.00 13.20 C ATOM 137 CG ASN A 11 -12.000 6.659 -1.875 1.00 0.25 C ATOM 138 OD1 ASN A 11 -12.416 6.532 -0.723 1.00 3.24 O ATOM 139 ND2 ASN A 11 -11.651 7.834 -2.384 1.00 54.52 N ATOM 0 H ASN A 11 -9.089 4.205 -3.535 1.00 13.35 H new ATOM 0 HA ASN A 11 -10.054 5.033 -1.708 1.00 11.22 H new ATOM 0 HB2 ASN A 11 -11.628 5.798 -3.798 1.00 13.20 H new ATOM 0 HB3 ASN A 11 -12.815 4.933 -2.841 1.00 13.20 H new ATOM 0 HD21 ASN A 11 -11.723 8.678 -1.815 1.00 54.52 H new ATOM 0 HD22 ASN A 11 -11.311 7.893 -3.344 1.00 54.52 H new ATOM 146 N GLY A 12 -10.605 2.352 -1.182 1.00 12.40 N ATOM 147 CA GLY A 12 -11.096 1.248 -0.378 1.00 3.25 C ATOM 148 C GLY A 12 -9.996 0.304 0.066 1.00 24.11 C ATOM 149 O GLY A 12 -10.024 -0.208 1.186 1.00 2.01 O ATOM 0 H GLY A 12 -9.638 2.260 -1.494 1.00 12.40 H new ATOM 0 HA2 GLY A 12 -11.604 1.644 0.501 1.00 3.25 H new ATOM 0 HA3 GLY A 12 -11.837 0.690 -0.951 1.00 3.25 H new ATOM 153 N PHE A 13 -9.024 0.065 -0.811 1.00 54.02 N ATOM 154 CA PHE A 13 -7.919 -0.833 -0.492 1.00 14.14 C ATOM 155 C PHE A 13 -6.636 -0.051 -0.237 1.00 45.44 C ATOM 156 O PHE A 13 -6.473 1.067 -0.719 1.00 41.42 O ATOM 157 CB PHE A 13 -7.702 -1.833 -1.629 1.00 11.25 C ATOM 158 CG PHE A 13 -8.679 -2.973 -1.620 1.00 31.45 C ATOM 159 CD1 PHE A 13 -8.448 -4.094 -0.838 1.00 24.54 C ATOM 160 CD2 PHE A 13 -9.827 -2.925 -2.394 1.00 33.34 C ATOM 161 CE1 PHE A 13 -9.346 -5.145 -0.827 1.00 35.45 C ATOM 162 CE2 PHE A 13 -10.728 -3.973 -2.388 1.00 22.45 C ATOM 163 CZ PHE A 13 -10.487 -5.084 -1.604 1.00 64.24 C ATOM 0 H PHE A 13 -8.979 0.478 -1.742 1.00 54.02 H new ATOM 0 HA PHE A 13 -8.178 -1.376 0.417 1.00 14.14 H new ATOM 0 HB2 PHE A 13 -7.776 -1.309 -2.582 1.00 11.25 H new ATOM 0 HB3 PHE A 13 -6.690 -2.232 -1.563 1.00 11.25 H new ATOM 0 HD1 PHE A 13 -7.557 -4.147 -0.231 1.00 24.54 H new ATOM 0 HD2 PHE A 13 -10.020 -2.059 -3.009 1.00 33.34 H new ATOM 0 HE1 PHE A 13 -9.156 -6.012 -0.212 1.00 35.45 H new ATOM 0 HE2 PHE A 13 -11.619 -3.923 -2.996 1.00 22.45 H new ATOM 0 HZ PHE A 13 -11.190 -5.904 -1.598 1.00 64.24 H new ATOM 173 N CYS A 14 -5.724 -0.649 0.523 1.00 52.35 N ATOM 174 CA CYS A 14 -4.451 -0.009 0.836 1.00 32.30 C ATOM 175 C CYS A 14 -3.281 -0.877 0.390 1.00 42.55 C ATOM 176 O CYS A 14 -3.425 -2.085 0.198 1.00 51.42 O ATOM 177 CB CYS A 14 -4.339 0.274 2.334 1.00 13.42 C ATOM 178 SG CYS A 14 -5.094 1.846 2.853 1.00 3.31 S ATOM 0 H CYS A 14 -5.843 -1.575 0.933 1.00 52.35 H new ATOM 0 HA CYS A 14 -4.415 0.936 0.294 1.00 32.30 H new ATOM 0 HB2 CYS A 14 -4.810 -0.541 2.883 1.00 13.42 H new ATOM 0 HB3 CYS A 14 -3.286 0.280 2.614 1.00 13.42 H new ATOM 183 N GLY A 15 -2.123 -0.248 0.237 1.00 73.53 N ATOM 184 CA GLY A 15 -0.936 -0.967 -0.177 1.00 33.21 C ATOM 185 C GLY A 15 0.281 -0.572 0.634 1.00 72.43 C ATOM 186 O GLY A 15 0.380 0.561 1.108 1.00 60.52 O ATOM 0 H GLY A 15 -1.985 0.751 0.393 1.00 73.53 H new ATOM 0 HA2 GLY A 15 -1.107 -2.039 -0.074 1.00 33.21 H new ATOM 0 HA3 GLY A 15 -0.746 -0.774 -1.233 1.00 33.21 H new ATOM 190 N ASP A 16 1.208 -1.506 0.795 1.00 11.10 N ATOM 191 CA ASP A 16 2.427 -1.253 1.552 1.00 41.32 C ATOM 192 C ASP A 16 3.485 -0.586 0.678 1.00 51.21 C ATOM 193 O ASP A 16 4.515 -0.127 1.176 1.00 23.40 O ATOM 194 CB ASP A 16 2.976 -2.568 2.112 1.00 34.35 C ATOM 195 CG ASP A 16 3.511 -3.474 1.019 1.00 15.40 C ATOM 196 OD1 ASP A 16 3.218 -3.207 -0.169 1.00 1.22 O ATOM 197 OD2 ASP A 16 4.231 -4.439 1.344 1.00 52.43 O ATOM 0 H ASP A 16 1.139 -2.448 0.411 1.00 11.10 H new ATOM 0 HA ASP A 16 2.183 -0.580 2.374 1.00 41.32 H new ATOM 0 HB2 ASP A 16 3.771 -2.354 2.826 1.00 34.35 H new ATOM 0 HB3 ASP A 16 2.188 -3.086 2.658 1.00 34.35 H new ATOM 202 N ASN A 17 3.235 -0.551 -0.631 1.00 21.44 N ATOM 203 CA ASN A 17 4.174 0.040 -1.579 1.00 74.33 C ATOM 204 C ASN A 17 5.367 -0.888 -1.807 1.00 44.22 C ATOM 205 O ASN A 17 6.325 -0.522 -2.488 1.00 72.23 O ATOM 206 CB ASN A 17 4.657 1.407 -1.086 1.00 52.04 C ATOM 207 CG ASN A 17 5.275 2.235 -2.195 1.00 3.12 C ATOM 208 OD1 ASN A 17 5.586 1.723 -3.270 1.00 53.44 O ATOM 209 ND2 ASN A 17 5.456 3.526 -1.938 1.00 71.24 N ATOM 0 H ASN A 17 2.388 -0.926 -1.058 1.00 21.44 H new ATOM 0 HA ASN A 17 3.653 0.178 -2.526 1.00 74.33 H new ATOM 0 HB2 ASN A 17 3.818 1.952 -0.654 1.00 52.04 H new ATOM 0 HB3 ASN A 17 5.389 1.266 -0.291 1.00 52.04 H new ATOM 0 HD21 ASN A 17 5.867 4.134 -2.646 1.00 71.24 H new ATOM 0 HD22 ASN A 17 5.184 3.909 -1.033 1.00 71.24 H new ATOM 216 N CYS A 18 5.303 -2.090 -1.235 1.00 60.12 N ATOM 217 CA CYS A 18 6.373 -3.067 -1.379 1.00 42.04 C ATOM 218 C CYS A 18 5.859 -4.352 -2.032 1.00 72.13 C ATOM 219 O CYS A 18 6.637 -5.254 -2.341 1.00 31.30 O ATOM 220 CB CYS A 18 6.983 -3.390 -0.013 1.00 41.43 C ATOM 221 SG CYS A 18 7.125 -1.959 1.110 1.00 21.42 S ATOM 0 H CYS A 18 4.518 -2.408 -0.667 1.00 60.12 H new ATOM 0 HA CYS A 18 7.139 -2.634 -2.023 1.00 42.04 H new ATOM 0 HB2 CYS A 18 6.376 -4.156 0.470 1.00 41.43 H new ATOM 0 HB3 CYS A 18 7.974 -3.817 -0.164 1.00 41.43 H new ATOM 226 N GLY A 19 4.544 -4.429 -2.238 1.00 21.33 N ATOM 227 CA GLY A 19 3.955 -5.606 -2.852 1.00 35.21 C ATOM 228 C GLY A 19 2.827 -6.206 -2.028 1.00 0.33 C ATOM 229 O GLY A 19 2.461 -7.365 -2.225 1.00 40.04 O ATOM 0 H GLY A 19 3.878 -3.697 -1.990 1.00 21.33 H new ATOM 0 HA2 GLY A 19 3.576 -5.342 -3.839 1.00 35.21 H new ATOM 0 HA3 GLY A 19 4.730 -6.358 -2.999 1.00 35.21 H new ATOM 233 N ASN A 20 2.272 -5.422 -1.105 1.00 20.31 N ATOM 234 CA ASN A 20 1.181 -5.896 -0.258 1.00 72.31 C ATOM 235 C ASN A 20 -0.096 -5.101 -0.503 1.00 62.25 C ATOM 236 O ASN A 20 -0.053 -3.903 -0.785 1.00 11.03 O ATOM 237 CB ASN A 20 1.570 -5.797 1.218 1.00 21.33 C ATOM 238 CG ASN A 20 0.722 -6.691 2.101 1.00 62.21 C ATOM 239 OD1 ASN A 20 0.474 -7.851 1.774 1.00 44.21 O ATOM 240 ND2 ASN A 20 0.270 -6.152 3.228 1.00 71.15 N ATOM 0 H ASN A 20 2.559 -4.460 -0.926 1.00 20.31 H new ATOM 0 HA ASN A 20 0.994 -6.939 -0.515 1.00 72.31 H new ATOM 0 HB2 ASN A 20 2.620 -6.068 1.333 1.00 21.33 H new ATOM 0 HB3 ASN A 20 1.469 -4.763 1.549 1.00 21.33 H new ATOM 0 HD21 ASN A 20 -0.307 -6.704 3.862 1.00 71.15 H new ATOM 0 HD22 ASN A 20 0.500 -5.186 3.459 1.00 71.15 H new ATOM 247 N SER A 21 -1.233 -5.779 -0.382 1.00 42.12 N ATOM 248 CA SER A 21 -2.532 -5.146 -0.577 1.00 71.22 C ATOM 249 C SER A 21 -3.537 -5.681 0.437 1.00 15.31 C ATOM 250 O SER A 21 -3.558 -6.876 0.732 1.00 15.02 O ATOM 251 CB SER A 21 -3.033 -5.386 -2.000 1.00 54.22 C ATOM 252 OG SER A 21 -3.696 -6.634 -2.108 1.00 60.43 O ATOM 0 H SER A 21 -1.280 -6.771 -0.149 1.00 42.12 H new ATOM 0 HA SER A 21 -2.422 -4.072 -0.426 1.00 71.22 H new ATOM 0 HB2 SER A 21 -3.713 -4.584 -2.289 1.00 54.22 H new ATOM 0 HB3 SER A 21 -2.193 -5.357 -2.694 1.00 54.22 H new ATOM 0 HG SER A 21 -4.007 -6.760 -3.029 1.00 60.43 H new ATOM 258 N TRP A 22 -4.356 -4.789 0.986 1.00 3.12 N ATOM 259 CA TRP A 22 -5.344 -5.183 1.985 1.00 12.12 C ATOM 260 C TRP A 22 -6.451 -4.141 2.115 1.00 72.41 C ATOM 261 O TRP A 22 -6.218 -2.949 1.923 1.00 40.31 O ATOM 262 CB TRP A 22 -4.653 -5.368 3.333 1.00 23.30 C ATOM 263 CG TRP A 22 -4.035 -4.103 3.837 1.00 21.10 C ATOM 264 CD1 TRP A 22 -4.575 -3.240 4.742 1.00 60.12 C ATOM 265 CD2 TRP A 22 -2.774 -3.547 3.449 1.00 23.54 C ATOM 266 NE1 TRP A 22 -3.726 -2.180 4.948 1.00 2.01 N ATOM 267 CE2 TRP A 22 -2.613 -2.344 4.164 1.00 52.23 C ATOM 268 CE3 TRP A 22 -1.763 -3.948 2.569 1.00 23.30 C ATOM 269 CZ2 TRP A 22 -1.485 -1.540 4.023 1.00 54.02 C ATOM 270 CZ3 TRP A 22 -0.646 -3.150 2.430 1.00 74.14 C ATOM 271 CH2 TRP A 22 -0.513 -1.957 3.153 1.00 65.43 C ATOM 0 H TRP A 22 -4.356 -3.795 0.758 1.00 3.12 H new ATOM 0 HA TRP A 22 -5.800 -6.120 1.665 1.00 12.12 H new ATOM 0 HB2 TRP A 22 -5.377 -5.731 4.062 1.00 23.30 H new ATOM 0 HB3 TRP A 22 -3.883 -6.134 3.241 1.00 23.30 H new ATOM 0 HD1 TRP A 22 -5.531 -3.370 5.227 1.00 60.12 H new ATOM 0 HE1 TRP A 22 -3.896 -1.398 5.581 1.00 2.01 H new ATOM 0 HE3 TRP A 22 -1.855 -4.866 2.008 1.00 23.30 H new ATOM 0 HZ2 TRP A 22 -1.380 -0.621 4.580 1.00 54.02 H new ATOM 0 HZ3 TRP A 22 0.139 -3.450 1.752 1.00 74.14 H new ATOM 0 HH2 TRP A 22 0.374 -1.354 3.022 1.00 65.43 H new ATOM 282 N ALA A 23 -7.651 -4.597 2.461 1.00 4.05 N ATOM 283 CA ALA A 23 -8.786 -3.696 2.635 1.00 44.21 C ATOM 284 C ALA A 23 -8.525 -2.738 3.790 1.00 3.41 C ATOM 285 O ALA A 23 -8.121 -3.159 4.874 1.00 63.22 O ATOM 286 CB ALA A 23 -10.061 -4.490 2.876 1.00 32.40 C ATOM 0 H ALA A 23 -7.863 -5.581 2.626 1.00 4.05 H new ATOM 0 HA ALA A 23 -8.913 -3.113 1.723 1.00 44.21 H new ATOM 0 HB1 ALA A 23 -10.898 -3.804 3.004 1.00 32.40 H new ATOM 0 HB2 ALA A 23 -10.252 -5.140 2.022 1.00 32.40 H new ATOM 0 HB3 ALA A 23 -9.948 -5.096 3.775 1.00 32.40 H new ATOM 292 N CYS A 24 -8.739 -1.448 3.554 1.00 32.13 N ATOM 293 CA CYS A 24 -8.502 -0.445 4.585 1.00 51.44 C ATOM 294 C CYS A 24 -9.576 0.638 4.585 1.00 52.25 C ATOM 295 O CYS A 24 -10.335 0.780 3.627 1.00 31.34 O ATOM 296 CB CYS A 24 -7.129 0.199 4.382 1.00 13.02 C ATOM 297 SG CYS A 24 -7.064 1.398 3.008 1.00 73.44 S ATOM 0 H CYS A 24 -9.073 -1.075 2.666 1.00 32.13 H new ATOM 0 HA CYS A 24 -8.537 -0.953 5.549 1.00 51.44 H new ATOM 0 HB2 CYS A 24 -6.836 0.702 5.303 1.00 13.02 H new ATOM 0 HB3 CYS A 24 -6.395 -0.586 4.200 1.00 13.02 H new ATOM 302 N SER A 25 -9.610 1.410 5.665 1.00 0.54 N ATOM 303 CA SER A 25 -10.562 2.502 5.802 1.00 60.23 C ATOM 304 C SER A 25 -9.825 3.836 5.934 1.00 62.32 C ATOM 305 O SER A 25 -10.404 4.837 6.358 1.00 14.04 O ATOM 306 CB SER A 25 -11.460 2.277 7.019 1.00 54.05 C ATOM 307 OG SER A 25 -12.422 3.312 7.143 1.00 41.33 O ATOM 0 H SER A 25 -8.984 1.297 6.463 1.00 0.54 H new ATOM 0 HA SER A 25 -11.185 2.531 4.908 1.00 60.23 H new ATOM 0 HB2 SER A 25 -11.966 1.316 6.929 1.00 54.05 H new ATOM 0 HB3 SER A 25 -10.850 2.233 7.921 1.00 54.05 H new ATOM 0 HG SER A 25 -12.036 4.157 6.831 1.00 41.33 H new ATOM 313 N GLY A 26 -8.542 3.839 5.571 1.00 40.15 N ATOM 314 CA GLY A 26 -7.743 5.048 5.656 1.00 74.32 C ATOM 315 C GLY A 26 -6.791 5.034 6.838 1.00 44.15 C ATOM 316 O GLY A 26 -7.184 5.350 7.961 1.00 0.00 O ATOM 0 H GLY A 26 -8.043 3.022 5.219 1.00 40.15 H new ATOM 0 HA2 GLY A 26 -7.172 5.168 4.735 1.00 74.32 H new ATOM 0 HA3 GLY A 26 -8.404 5.911 5.736 1.00 74.32 H new ATOM 320 N CYS A 27 -5.534 4.670 6.587 1.00 20.44 N ATOM 321 CA CYS A 27 -4.526 4.622 7.643 1.00 74.14 C ATOM 322 C CYS A 27 -4.433 5.960 8.372 1.00 23.30 C ATOM 323 O CYS A 27 -5.051 6.935 7.896 1.00 40.23 O ATOM 324 CB CYS A 27 -3.156 4.252 7.067 1.00 41.31 C ATOM 325 SG CYS A 27 -2.867 2.459 6.904 1.00 3.32 S ATOM 326 OXT CYS A 27 -3.744 6.020 9.412 1.00 34.51 O ATOM 0 H CYS A 27 -5.191 4.405 5.664 1.00 20.44 H new ATOM 0 HA CYS A 27 -4.830 3.856 8.356 1.00 74.14 H new ATOM 0 HB2 CYS A 27 -3.051 4.715 6.086 1.00 41.31 H new ATOM 0 HB3 CYS A 27 -2.381 4.676 7.705 1.00 41.31 H new TER 331 CYS A 27 HETATM 332 C1 3HD A 28 8.362 5.976 -2.404 1.00 0.00 C HETATM 333 C2 3HD A 28 7.239 6.127 -3.426 1.00 0.00 C HETATM 334 O2 3HD A 28 6.053 6.548 -2.769 1.00 0.00 O HETATM 335 C3 3HD A 28 7.629 7.153 -4.482 1.00 0.00 C HETATM 336 O3 3HD A 28 6.526 7.380 -5.351 1.00 0.00 O HETATM 337 CH3 3HD A 28 6.929 7.558 -6.700 1.00 0.00 C HETATM 338 C4 3HD A 28 8.029 8.462 -3.809 1.00 0.00 C HETATM 339 O4 3HD A 28 8.509 9.376 -4.783 1.00 0.00 O HETATM 340 C5 3HD A 28 9.116 8.204 -2.771 1.00 0.00 C HETATM 341 O5 3HD A 28 8.660 7.239 -1.805 1.00 0.00 O HETATM 342 C6 3HD A 28 9.491 9.457 -2.006 1.00 0.00 C HETATM 343 O6 3HD A 28 10.056 10.435 -2.868 1.00 0.00 O HETATM 0 HO6 3HD A 28 10.287 11.234 -2.349 1.00 0.00 H new HETATM 0 HO4 3HD A 28 9.165 9.977 -4.372 1.00 0.00 H new HETATM 0 HO2 3HD A 28 5.516 7.093 -3.381 1.00 0.00 H new HETATM 0 HC1 3HD A 28 8.070 5.261 -1.635 1.00 0.00 H new HETATM 0 H62 3HD A 28 8.607 9.866 -1.517 1.00 0.00 H new HETATM 0 H61 3HD A 28 10.203 9.207 -1.219 1.00 0.00 H new HETATM 0 H5 3HD A 28 9.985 7.842 -3.321 1.00 0.00 H new HETATM 0 H4 3HD A 28 7.156 8.887 -3.314 1.00 0.00 H new HETATM 0 H33 3HD A 28 7.595 8.418 -6.770 1.00 0.00 H new HETATM 0 H32 3HD A 28 7.451 6.665 -7.045 1.00 0.00 H new HETATM 0 H31 3HD A 28 6.051 7.728 -7.323 1.00 0.00 H new HETATM 0 H3 3HD A 28 8.474 6.775 -5.057 1.00 0.00 H new HETATM 0 H2 3HD A 28 7.066 5.166 -3.911 1.00 0.00 H new