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= -0.787 K(o=-0.79,f=-6.4!) USER MOD Single : A 11 ASN : amide:sc= 0.169 X(o=0.17,f=0) USER MOD Single : A 17 ASN : amide:sc= -2.85 K(o=-2.8,f=-2.2!) USER MOD Single : A 20 ASN : amide:sc= -0.0231 K(o=-0.023,f=-2.6) 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 153:sc= 0.0556 USER MOD Single : A 28 3HD O4 : rot -145:sc= 1.04 USER MOD Single : A 28 3HD O6 : rot 180:sc= 0.904 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 13.743 2.514 -5.499 1.00 2.01 N HETATM 2 CA PCA A 1 12.717 1.768 -4.752 1.00 3.20 C HETATM 3 CB PCA A 1 13.344 0.384 -4.548 1.00 52.45 C HETATM 4 CG PCA A 1 14.474 0.324 -5.578 1.00 44.02 C HETATM 5 CD PCA A 1 14.698 1.764 -6.033 1.00 11.10 C HETATM 6 OE PCA A 1 15.608 2.189 -6.775 1.00 42.43 O HETATM 7 C PCA A 1 12.383 2.432 -3.419 1.00 4.12 C HETATM 8 O PCA A 1 13.296 2.689 -2.635 1.00 41.52 O HETATM 0 H2 PCA A 1 13.940 2.029 -6.397 1.00 2.01 H new HETATM 0 HA PCA A 1 11.768 1.726 -5.286 1.00 3.20 H new HETATM 0 HB2 PCA A 1 13.724 0.265 -3.533 1.00 52.45 H new HETATM 0 HB3 PCA A 1 12.615 -0.410 -4.710 1.00 52.45 H new HETATM 0 HG2 PCA A 1 15.381 -0.093 -5.140 1.00 44.02 H new HETATM 0 HG3 PCA A 1 14.203 -0.314 -6.419 1.00 44.02 H new ATOM 15 N THR A 2 11.103 2.699 -3.179 1.00 1.10 N ATOM 16 CA THR A 2 10.674 3.333 -1.937 1.00 11.01 C ATOM 17 C THR A 2 9.324 2.786 -1.487 1.00 13.04 C ATOM 18 O THR A 2 8.517 2.343 -2.305 1.00 55.12 O ATOM 19 CB THR A 2 10.590 4.849 -2.115 1.00 24.15 C ATOM 20 OG1 THR A 2 9.601 5.201 -3.093 1.00 40.43 O ATOM 21 CG2 THR A 2 11.919 5.417 -2.562 1.00 31.15 C ATOM 0 H THR A 2 10.345 2.486 -3.828 1.00 1.10 H new ATOM 0 HA THR A 2 11.413 3.106 -1.168 1.00 11.01 H new ATOM 0 HB THR A 2 10.315 5.266 -1.146 1.00 24.15 H new ATOM 0 HG21 THR A 2 11.832 6.497 -2.681 1.00 31.15 H new ATOM 0 HG22 THR A 2 12.680 5.195 -1.814 1.00 31.15 H new ATOM 0 HG23 THR A 2 12.205 4.969 -3.514 1.00 31.15 H new ATOM 28 N CYS A 3 9.082 2.822 -0.180 1.00 43.55 N ATOM 29 CA CYS A 3 7.829 2.332 0.379 1.00 12.11 C ATOM 30 C CYS A 3 7.264 3.318 1.397 1.00 5.50 C ATOM 31 O CYS A 3 8.005 3.898 2.191 1.00 35.40 O ATOM 32 CB CYS A 3 8.037 0.965 1.036 1.00 32.53 C ATOM 33 SG CYS A 3 7.929 -0.443 -0.117 1.00 54.03 S ATOM 0 H CYS A 3 9.738 3.186 0.511 1.00 43.55 H new ATOM 0 HA CYS A 3 7.113 2.229 -0.437 1.00 12.11 H new ATOM 0 HB2 CYS A 3 9.015 0.951 1.518 1.00 32.53 H new ATOM 0 HB3 CYS A 3 7.292 0.835 1.821 1.00 32.53 H new ATOM 38 N VAL A 4 5.947 3.505 1.368 1.00 71.52 N ATOM 39 CA VAL A 4 5.284 4.422 2.287 1.00 43.15 C ATOM 40 C VAL A 4 4.450 3.666 3.315 1.00 61.33 C ATOM 41 O VAL A 4 4.278 2.451 3.217 1.00 11.20 O ATOM 42 CB VAL A 4 4.374 5.416 1.537 1.00 3.03 C ATOM 43 CG1 VAL A 4 5.185 6.252 0.561 1.00 31.20 C ATOM 44 CG2 VAL A 4 3.253 4.681 0.817 1.00 53.03 C ATOM 0 H VAL A 4 5.319 3.033 0.717 1.00 71.52 H new ATOM 0 HA VAL A 4 6.071 4.976 2.798 1.00 43.15 H new ATOM 0 HB VAL A 4 3.924 6.087 2.268 1.00 3.03 H new ATOM 0 HG11 VAL A 4 4.525 6.947 0.042 1.00 31.20 H new ATOM 0 HG12 VAL A 4 5.945 6.812 1.106 1.00 31.20 H new ATOM 0 HG13 VAL A 4 5.667 5.598 -0.165 1.00 31.20 H new ATOM 0 HG21 VAL A 4 2.623 5.401 0.294 1.00 53.03 H new ATOM 0 HG22 VAL A 4 3.680 3.982 0.097 1.00 53.03 H new ATOM 0 HG23 VAL A 4 2.652 4.133 1.543 1.00 53.03 H new ATOM 54 N SER A 5 3.932 4.394 4.299 1.00 22.13 N ATOM 55 CA SER A 5 3.112 3.793 5.345 1.00 1.04 C ATOM 56 C SER A 5 1.916 3.060 4.748 1.00 4.05 C ATOM 57 O SER A 5 1.785 1.844 4.893 1.00 75.12 O ATOM 58 CB SER A 5 2.631 4.866 6.323 1.00 60.34 C ATOM 59 OG SER A 5 3.670 5.254 7.207 1.00 71.35 O ATOM 0 H SER A 5 4.065 5.401 4.394 1.00 22.13 H new ATOM 0 HA SER A 5 3.726 3.069 5.882 1.00 1.04 H new ATOM 0 HB2 SER A 5 2.277 5.735 5.769 1.00 60.34 H new ATOM 0 HB3 SER A 5 1.785 4.487 6.896 1.00 60.34 H new ATOM 0 HG SER A 5 3.337 5.942 7.821 1.00 71.35 H new ATOM 65 N CYS A 6 1.041 3.806 4.079 1.00 72.12 N ATOM 66 CA CYS A 6 -0.145 3.223 3.464 1.00 40.01 C ATOM 67 C CYS A 6 -0.524 3.962 2.185 1.00 22.13 C ATOM 68 O CYS A 6 -0.606 5.190 2.168 1.00 24.54 O ATOM 69 CB CYS A 6 -1.326 3.275 4.432 1.00 64.44 C ATOM 70 SG CYS A 6 -1.059 2.419 6.016 1.00 40.51 S ATOM 0 H CYS A 6 1.132 4.814 3.950 1.00 72.12 H new ATOM 0 HA CYS A 6 0.089 2.187 3.220 1.00 40.01 H new ATOM 0 HB2 CYS A 6 -1.564 4.319 4.636 1.00 64.44 H new ATOM 0 HB3 CYS A 6 -2.197 2.839 3.943 1.00 64.44 H new ATOM 75 N VAL A 7 -0.786 3.205 1.125 1.00 63.11 N ATOM 76 CA VAL A 7 -1.192 3.789 -0.147 1.00 72.32 C ATOM 77 C VAL A 7 -2.606 3.340 -0.490 1.00 20.20 C ATOM 78 O VAL A 7 -2.878 2.144 -0.583 1.00 71.32 O ATOM 79 CB VAL A 7 -0.240 3.395 -1.293 1.00 41.42 C ATOM 80 CG1 VAL A 7 1.021 4.247 -1.262 1.00 53.24 C ATOM 81 CG2 VAL A 7 0.105 1.915 -1.219 1.00 31.41 C ATOM 0 H VAL A 7 -0.724 2.187 1.122 1.00 63.11 H new ATOM 0 HA VAL A 7 -1.155 4.873 -0.038 1.00 72.32 H new ATOM 0 HB VAL A 7 -0.749 3.578 -2.239 1.00 41.42 H new ATOM 0 HG11 VAL A 7 1.679 3.952 -2.079 1.00 53.24 H new ATOM 0 HG12 VAL A 7 0.753 5.298 -1.373 1.00 53.24 H new ATOM 0 HG13 VAL A 7 1.535 4.102 -0.312 1.00 53.24 H new ATOM 0 HG21 VAL A 7 0.778 1.657 -2.037 1.00 31.41 H new ATOM 0 HG22 VAL A 7 0.592 1.702 -0.267 1.00 31.41 H new ATOM 0 HG23 VAL A 7 -0.807 1.324 -1.300 1.00 31.41 H new ATOM 91 N ASN A 8 -3.509 4.298 -0.656 1.00 54.34 N ATOM 92 CA ASN A 8 -4.900 3.986 -0.961 1.00 15.33 C ATOM 93 C ASN A 8 -5.091 3.642 -2.434 1.00 35.54 C ATOM 94 O ASN A 8 -4.412 4.183 -3.308 1.00 13.14 O ATOM 95 CB ASN A 8 -5.804 5.157 -0.574 1.00 45.32 C ATOM 96 CG ASN A 8 -7.241 4.730 -0.354 1.00 14.20 C ATOM 97 OD1 ASN A 8 -7.882 4.179 -1.249 1.00 41.11 O ATOM 98 ND2 ASN A 8 -7.754 4.983 0.843 1.00 31.55 N ATOM 0 H ASN A 8 -3.304 5.295 -0.585 1.00 54.34 H new ATOM 0 HA ASN A 8 -5.176 3.109 -0.375 1.00 15.33 H new ATOM 0 HB2 ASN A 8 -5.423 5.622 0.335 1.00 45.32 H new ATOM 0 HB3 ASN A 8 -5.769 5.914 -1.358 1.00 45.32 H new ATOM 0 HD21 ASN A 8 -8.717 4.719 1.051 1.00 31.55 H new ATOM 0 HD22 ASN A 8 -7.186 5.442 1.555 1.00 31.55 H new ATOM 105 N PHE A 9 -6.028 2.736 -2.694 1.00 41.51 N ATOM 106 CA PHE A 9 -6.334 2.302 -4.051 1.00 20.43 C ATOM 107 C PHE A 9 -7.837 2.095 -4.215 1.00 40.01 C ATOM 108 O PHE A 9 -8.467 1.390 -3.422 1.00 4.35 O ATOM 109 CB PHE A 9 -5.593 1.004 -4.378 1.00 13.10 C ATOM 110 CG PHE A 9 -4.098 1.127 -4.301 1.00 11.12 C ATOM 111 CD1 PHE A 9 -3.442 2.180 -4.917 1.00 0.40 C ATOM 112 CD2 PHE A 9 -3.348 0.185 -3.614 1.00 20.12 C ATOM 113 CE1 PHE A 9 -2.066 2.293 -4.848 1.00 63.13 C ATOM 114 CE2 PHE A 9 -1.973 0.293 -3.541 1.00 1.14 C ATOM 115 CZ PHE A 9 -1.331 1.347 -4.160 1.00 5.10 C ATOM 0 H PHE A 9 -6.593 2.285 -1.975 1.00 41.51 H new ATOM 0 HA PHE A 9 -6.005 3.079 -4.741 1.00 20.43 H new ATOM 0 HB2 PHE A 9 -5.921 0.225 -3.689 1.00 13.10 H new ATOM 0 HB3 PHE A 9 -5.871 0.680 -5.381 1.00 13.10 H new ATOM 0 HD1 PHE A 9 -4.012 2.921 -5.457 1.00 0.40 H new ATOM 0 HD2 PHE A 9 -3.845 -0.643 -3.130 1.00 20.12 H new ATOM 0 HE1 PHE A 9 -1.566 3.120 -5.331 1.00 63.13 H new ATOM 0 HE2 PHE A 9 -1.401 -0.446 -3.000 1.00 1.14 H new ATOM 0 HZ PHE A 9 -0.256 1.432 -4.106 1.00 5.10 H new ATOM 125 N GLY A 10 -8.405 2.714 -5.244 1.00 21.42 N ATOM 126 CA GLY A 10 -9.829 2.588 -5.491 1.00 35.14 C ATOM 127 C GLY A 10 -10.671 3.114 -4.343 1.00 21.24 C ATOM 128 O GLY A 10 -11.858 2.805 -4.247 1.00 44.03 O ATOM 0 H GLY A 10 -7.905 3.301 -5.912 1.00 21.42 H new ATOM 0 HA2 GLY A 10 -10.085 3.129 -6.402 1.00 35.14 H new ATOM 0 HA3 GLY A 10 -10.072 1.540 -5.664 1.00 35.14 H new ATOM 132 N ASN A 11 -10.058 3.913 -3.472 1.00 53.34 N ATOM 133 CA ASN A 11 -10.763 4.480 -2.329 1.00 73.34 C ATOM 134 C ASN A 11 -11.387 3.381 -1.473 1.00 72.44 C ATOM 135 O ASN A 11 -12.557 3.458 -1.100 1.00 3.44 O ATOM 136 CB ASN A 11 -11.845 5.452 -2.803 1.00 53.01 C ATOM 137 CG ASN A 11 -11.970 6.663 -1.898 1.00 12.02 C ATOM 138 OD1 ASN A 11 -11.764 7.798 -2.328 1.00 45.24 O ATOM 139 ND2 ASN A 11 -12.310 6.426 -0.637 1.00 14.41 N ATOM 0 H ASN A 11 -9.076 4.181 -3.537 1.00 53.34 H new ATOM 0 HA ASN A 11 -10.040 5.022 -1.719 1.00 73.34 H new ATOM 0 HB2 ASN A 11 -11.615 5.781 -3.816 1.00 53.01 H new ATOM 0 HB3 ASN A 11 -12.803 4.933 -2.846 1.00 53.01 H new ATOM 0 HD21 ASN A 11 -12.410 7.201 0.019 1.00 14.41 H new ATOM 0 HD22 ASN A 11 -12.471 5.469 -0.324 1.00 14.41 H new ATOM 146 N GLY A 12 -10.597 2.357 -1.165 1.00 63.11 N ATOM 147 CA GLY A 12 -11.094 1.258 -0.358 1.00 75.35 C ATOM 148 C GLY A 12 -9.996 0.310 0.089 1.00 11.33 C ATOM 149 O GLY A 12 -10.029 -0.201 1.210 1.00 24.35 O ATOM 0 H GLY A 12 -9.624 2.269 -1.459 1.00 63.11 H new ATOM 0 HA2 GLY A 12 -11.601 1.659 0.520 1.00 75.35 H new ATOM 0 HA3 GLY A 12 -11.837 0.702 -0.929 1.00 75.35 H new ATOM 153 N PHE A 13 -9.023 0.069 -0.784 1.00 22.42 N ATOM 154 CA PHE A 13 -7.920 -0.830 -0.463 1.00 63.42 C ATOM 155 C PHE A 13 -6.635 -0.051 -0.203 1.00 60.14 C ATOM 156 O PHE A 13 -6.469 1.068 -0.684 1.00 71.15 O ATOM 157 CB PHE A 13 -7.700 -1.830 -1.600 1.00 22.55 C ATOM 158 CG PHE A 13 -8.673 -2.974 -1.588 1.00 63.31 C ATOM 159 CD1 PHE A 13 -8.414 -4.113 -0.842 1.00 32.12 C ATOM 160 CD2 PHE A 13 -9.846 -2.911 -2.323 1.00 44.04 C ATOM 161 CE1 PHE A 13 -9.307 -5.168 -0.830 1.00 73.31 C ATOM 162 CE2 PHE A 13 -10.742 -3.963 -2.315 1.00 71.25 C ATOM 163 CZ PHE A 13 -10.473 -5.093 -1.567 1.00 31.34 C ATOM 0 H PHE A 13 -8.976 0.482 -1.716 1.00 22.42 H new ATOM 0 HA PHE A 13 -8.184 -1.372 0.445 1.00 63.42 H new ATOM 0 HB2 PHE A 13 -7.778 -1.307 -2.553 1.00 22.55 H new ATOM 0 HB3 PHE A 13 -6.686 -2.225 -1.535 1.00 22.55 H new ATOM 0 HD1 PHE A 13 -7.504 -4.177 -0.264 1.00 32.12 H new ATOM 0 HD2 PHE A 13 -10.062 -2.030 -2.909 1.00 44.04 H new ATOM 0 HE1 PHE A 13 -9.093 -6.050 -0.245 1.00 73.31 H new ATOM 0 HE2 PHE A 13 -11.652 -3.902 -2.893 1.00 71.25 H new ATOM 0 HZ PHE A 13 -11.173 -5.916 -1.558 1.00 31.34 H new ATOM 173 N CYS A 14 -5.728 -0.651 0.559 1.00 1.11 N ATOM 174 CA CYS A 14 -4.455 -0.015 0.876 1.00 11.43 C ATOM 175 C CYS A 14 -3.286 -0.882 0.429 1.00 41.34 C ATOM 176 O CYS A 14 -3.439 -2.081 0.193 1.00 24.12 O ATOM 177 CB CYS A 14 -4.344 0.260 2.376 1.00 61.11 C ATOM 178 SG CYS A 14 -5.098 1.831 2.902 1.00 45.04 S ATOM 0 H CYS A 14 -5.850 -1.577 0.969 1.00 1.11 H new ATOM 0 HA CYS A 14 -4.417 0.932 0.337 1.00 11.43 H new ATOM 0 HB2 CYS A 14 -4.817 -0.558 2.920 1.00 61.11 H new ATOM 0 HB3 CYS A 14 -3.291 0.263 2.657 1.00 61.11 H new ATOM 183 N GLY A 15 -2.117 -0.263 0.321 1.00 1.15 N ATOM 184 CA GLY A 15 -0.929 -0.983 -0.092 1.00 32.53 C ATOM 185 C GLY A 15 0.296 -0.562 0.694 1.00 12.32 C ATOM 186 O GLY A 15 0.388 0.577 1.150 1.00 2.30 O ATOM 0 H GLY A 15 -1.971 0.728 0.513 1.00 1.15 H new ATOM 0 HA2 GLY A 15 -1.091 -2.053 0.037 1.00 32.53 H new ATOM 0 HA3 GLY A 15 -0.754 -0.813 -1.154 1.00 32.53 H new ATOM 190 N ASP A 16 1.238 -1.483 0.851 1.00 34.12 N ATOM 191 CA ASP A 16 2.465 -1.203 1.585 1.00 2.15 C ATOM 192 C ASP A 16 3.498 -0.524 0.686 1.00 64.55 C ATOM 193 O ASP A 16 4.537 -0.064 1.159 1.00 71.54 O ATOM 194 CB ASP A 16 3.046 -2.503 2.145 1.00 43.42 C ATOM 195 CG ASP A 16 3.608 -3.396 1.053 1.00 41.41 C ATOM 196 OD1 ASP A 16 3.266 -3.171 -0.130 1.00 32.21 O ATOM 197 OD2 ASP A 16 4.396 -4.306 1.374 1.00 2.34 O ATOM 0 H ASP A 16 1.176 -2.431 0.480 1.00 34.12 H new ATOM 0 HA ASP A 16 2.224 -0.527 2.406 1.00 2.15 H new ATOM 0 HB2 ASP A 16 3.833 -2.268 2.861 1.00 43.42 H new ATOM 0 HB3 ASP A 16 2.270 -3.041 2.689 1.00 43.42 H new ATOM 202 N ASN A 17 3.213 -0.481 -0.615 1.00 43.55 N ATOM 203 CA ASN A 17 4.122 0.121 -1.586 1.00 4.13 C ATOM 204 C ASN A 17 5.307 -0.802 -1.865 1.00 62.53 C ATOM 205 O ASN A 17 6.236 -0.433 -2.584 1.00 44.02 O ATOM 206 CB ASN A 17 4.623 1.482 -1.093 1.00 1.03 C ATOM 207 CG ASN A 17 5.210 2.320 -2.212 1.00 33.43 C ATOM 208 OD1 ASN A 17 5.465 1.822 -3.308 1.00 34.32 O ATOM 209 ND2 ASN A 17 5.430 3.601 -1.939 1.00 33.50 N ATOM 0 H ASN A 17 2.356 -0.858 -1.021 1.00 43.55 H new ATOM 0 HA ASN A 17 3.568 0.269 -2.513 1.00 4.13 H new ATOM 0 HB2 ASN A 17 3.798 2.024 -0.631 1.00 1.03 H new ATOM 0 HB3 ASN A 17 5.378 1.331 -0.321 1.00 1.03 H new ATOM 0 HD21 ASN A 17 5.825 4.214 -2.652 1.00 33.50 H new ATOM 0 HD22 ASN A 17 5.203 3.972 -1.016 1.00 33.50 H new ATOM 216 N CYS A 18 5.270 -2.008 -1.294 1.00 52.05 N ATOM 217 CA CYS A 18 6.337 -2.980 -1.486 1.00 35.31 C ATOM 218 C CYS A 18 5.805 -4.250 -2.154 1.00 31.24 C ATOM 219 O CYS A 18 6.576 -5.136 -2.521 1.00 3.20 O ATOM 220 CB CYS A 18 6.979 -3.334 -0.142 1.00 34.30 C ATOM 221 SG CYS A 18 7.140 -1.932 1.015 1.00 40.54 S ATOM 0 H CYS A 18 4.510 -2.331 -0.695 1.00 52.05 H new ATOM 0 HA CYS A 18 7.088 -2.533 -2.137 1.00 35.31 H new ATOM 0 HB2 CYS A 18 6.386 -4.115 0.334 1.00 34.30 H new ATOM 0 HB3 CYS A 18 7.969 -3.752 -0.326 1.00 34.30 H new ATOM 226 N GLY A 19 4.483 -4.333 -2.310 1.00 43.51 N ATOM 227 CA GLY A 19 3.881 -5.497 -2.934 1.00 71.44 C ATOM 228 C GLY A 19 2.746 -6.094 -2.117 1.00 45.43 C ATOM 229 O GLY A 19 2.286 -7.199 -2.405 1.00 1.12 O ATOM 0 H GLY A 19 3.822 -3.615 -2.015 1.00 43.51 H new ATOM 0 HA2 GLY A 19 3.505 -5.220 -3.919 1.00 71.44 H new ATOM 0 HA3 GLY A 19 4.648 -6.256 -3.088 1.00 71.44 H new ATOM 233 N ASN A 20 2.289 -5.369 -1.095 1.00 43.52 N ATOM 234 CA ASN A 20 1.203 -5.850 -0.246 1.00 32.22 C ATOM 235 C ASN A 20 -0.079 -5.058 -0.484 1.00 14.03 C ATOM 236 O ASN A 20 -0.041 -3.858 -0.753 1.00 42.52 O ATOM 237 CB ASN A 20 1.595 -5.757 1.229 1.00 72.41 C ATOM 238 CG ASN A 20 0.658 -6.542 2.127 1.00 12.23 C ATOM 239 OD1 ASN A 20 -0.075 -7.416 1.665 1.00 54.01 O ATOM 240 ND2 ASN A 20 0.678 -6.232 3.417 1.00 35.41 N ATOM 0 H ASN A 20 2.653 -4.452 -0.837 1.00 43.52 H new ATOM 0 HA ASN A 20 1.020 -6.892 -0.506 1.00 32.22 H new ATOM 0 HB2 ASN A 20 2.612 -6.129 1.356 1.00 72.41 H new ATOM 0 HB3 ASN A 20 1.597 -4.711 1.536 1.00 72.41 H new ATOM 0 HD21 ASN A 20 0.069 -6.726 4.070 1.00 35.41 H new ATOM 0 HD22 ASN A 20 1.302 -5.500 3.756 1.00 35.41 H new ATOM 247 N SER A 21 -1.213 -5.742 -0.369 1.00 14.44 N ATOM 248 CA SER A 21 -2.514 -5.114 -0.557 1.00 72.12 C ATOM 249 C SER A 21 -3.519 -5.662 0.450 1.00 40.53 C ATOM 250 O SER A 21 -3.527 -6.858 0.742 1.00 72.32 O ATOM 251 CB SER A 21 -3.014 -5.340 -1.984 1.00 52.01 C ATOM 252 OG SER A 21 -3.678 -6.586 -2.103 1.00 4.21 O ATOM 0 H SER A 21 -1.256 -6.736 -0.145 1.00 14.44 H new ATOM 0 HA SER A 21 -2.408 -4.042 -0.393 1.00 72.12 H new ATOM 0 HB2 SER A 21 -3.693 -4.535 -2.266 1.00 52.01 H new ATOM 0 HB3 SER A 21 -2.173 -5.305 -2.677 1.00 52.01 H new ATOM 0 HG SER A 21 -3.989 -6.704 -3.025 1.00 4.21 H new ATOM 258 N TRP A 22 -4.350 -4.782 0.998 1.00 15.45 N ATOM 259 CA TRP A 22 -5.336 -5.189 1.992 1.00 14.42 C ATOM 260 C TRP A 22 -6.451 -4.154 2.126 1.00 2.04 C ATOM 261 O TRP A 22 -6.224 -2.959 1.943 1.00 31.41 O ATOM 262 CB TRP A 22 -4.649 -5.380 3.342 1.00 71.32 C ATOM 263 CG TRP A 22 -4.029 -4.118 3.851 1.00 63.32 C ATOM 264 CD1 TRP A 22 -4.571 -3.254 4.754 1.00 33.30 C ATOM 265 CD2 TRP A 22 -2.762 -3.567 3.473 1.00 43.42 C ATOM 266 NE1 TRP A 22 -3.718 -2.198 4.967 1.00 52.01 N ATOM 267 CE2 TRP A 22 -2.600 -2.366 4.191 1.00 13.11 C ATOM 268 CE3 TRP A 22 -1.747 -3.971 2.599 1.00 3.02 C ATOM 269 CZ2 TRP A 22 -1.467 -1.567 4.060 1.00 1.01 C ATOM 270 CZ3 TRP A 22 -0.624 -3.178 2.470 1.00 43.32 C ATOM 271 CH2 TRP A 22 -0.491 -1.987 3.196 1.00 60.11 C ATOM 0 H TRP A 22 -4.361 -3.787 0.772 1.00 15.45 H new ATOM 0 HA TRP A 22 -5.783 -6.128 1.664 1.00 14.42 H new ATOM 0 HB2 TRP A 22 -5.376 -5.743 4.068 1.00 71.32 H new ATOM 0 HB3 TRP A 22 -3.880 -6.147 3.250 1.00 71.32 H new ATOM 0 HD1 TRP A 22 -5.531 -3.381 5.233 1.00 33.30 H new ATOM 0 HE1 TRP A 22 -3.889 -1.416 5.600 1.00 52.01 H new ATOM 0 HE3 TRP A 22 -1.840 -4.887 2.035 1.00 3.02 H new ATOM 0 HZ2 TRP A 22 -1.362 -0.649 4.620 1.00 1.01 H new ATOM 0 HZ3 TRP A 22 0.165 -3.481 1.798 1.00 43.32 H new ATOM 0 HH2 TRP A 22 0.399 -1.388 3.072 1.00 60.11 H new ATOM 282 N ALA A 23 -7.651 -4.620 2.462 1.00 73.42 N ATOM 283 CA ALA A 23 -8.791 -3.727 2.636 1.00 64.34 C ATOM 284 C ALA A 23 -8.541 -2.768 3.794 1.00 65.51 C ATOM 285 O ALA A 23 -8.148 -3.188 4.882 1.00 61.31 O ATOM 286 CB ALA A 23 -10.062 -4.530 2.875 1.00 53.03 C ATOM 0 H ALA A 23 -7.858 -5.606 2.618 1.00 73.42 H new ATOM 0 HA ALA A 23 -8.918 -3.143 1.724 1.00 64.34 H new ATOM 0 HB1 ALA A 23 -10.904 -3.849 3.003 1.00 53.03 H new ATOM 0 HB2 ALA A 23 -10.248 -5.180 2.020 1.00 53.03 H new ATOM 0 HB3 ALA A 23 -9.946 -5.136 3.773 1.00 53.03 H new ATOM 292 N CYS A 24 -8.751 -1.478 3.554 1.00 53.12 N ATOM 293 CA CYS A 24 -8.524 -0.473 4.585 1.00 53.01 C ATOM 294 C CYS A 24 -9.597 0.610 4.570 1.00 11.40 C ATOM 295 O CYS A 24 -10.346 0.752 3.603 1.00 34.11 O ATOM 296 CB CYS A 24 -7.146 0.169 4.396 1.00 22.12 C ATOM 297 SG CYS A 24 -7.071 1.385 3.039 1.00 75.33 S ATOM 0 H CYS A 24 -9.076 -1.106 2.661 1.00 53.12 H new ATOM 0 HA CYS A 24 -8.570 -0.978 5.550 1.00 53.01 H new ATOM 0 HB2 CYS A 24 -6.855 0.659 5.325 1.00 22.12 H new ATOM 0 HB3 CYS A 24 -6.414 -0.616 4.207 1.00 22.12 H new ATOM 302 N SER A 25 -9.642 1.385 5.647 1.00 44.24 N ATOM 303 CA SER A 25 -10.595 2.479 5.770 1.00 0.04 C ATOM 304 C SER A 25 -9.886 3.822 5.595 1.00 23.23 C ATOM 305 O SER A 25 -10.518 4.833 5.287 1.00 34.32 O ATOM 306 CB SER A 25 -11.291 2.428 7.132 1.00 21.40 C ATOM 307 OG SER A 25 -12.509 1.709 7.055 1.00 4.33 O ATOM 0 H SER A 25 -9.025 1.274 6.452 1.00 44.24 H new ATOM 0 HA SER A 25 -11.346 2.373 4.987 1.00 0.04 H new ATOM 0 HB2 SER A 25 -10.633 1.958 7.863 1.00 21.40 H new ATOM 0 HB3 SER A 25 -11.485 3.442 7.483 1.00 21.40 H new ATOM 0 HG SER A 25 -12.934 1.689 7.938 1.00 4.33 H new ATOM 313 N GLY A 26 -8.567 3.821 5.792 1.00 21.21 N ATOM 314 CA GLY A 26 -7.789 5.038 5.649 1.00 2.40 C ATOM 315 C GLY A 26 -6.768 5.208 6.759 1.00 33.23 C ATOM 316 O GLY A 26 -7.098 5.691 7.843 1.00 11.53 O ATOM 0 H GLY A 26 -8.025 2.996 6.049 1.00 21.21 H new ATOM 0 HA2 GLY A 26 -7.277 5.027 4.687 1.00 2.40 H new ATOM 0 HA3 GLY A 26 -8.461 5.896 5.643 1.00 2.40 H new ATOM 320 N CYS A 27 -5.524 4.814 6.491 1.00 43.13 N ATOM 321 CA CYS A 27 -4.454 4.930 7.480 1.00 54.33 C ATOM 322 C CYS A 27 -4.330 6.365 7.983 1.00 12.53 C ATOM 323 O CYS A 27 -3.764 6.560 9.079 1.00 24.32 O ATOM 324 CB CYS A 27 -3.119 4.473 6.887 1.00 41.32 C ATOM 325 SG CYS A 27 -2.826 2.676 6.987 1.00 5.15 S ATOM 326 OXT CYS A 27 -4.800 7.282 7.277 1.00 32.79 O ATOM 0 H CYS A 27 -5.233 4.413 5.600 1.00 43.13 H new ATOM 0 HA CYS A 27 -4.708 4.285 8.321 1.00 54.33 H new ATOM 0 HB2 CYS A 27 -3.076 4.778 5.841 1.00 41.32 H new ATOM 0 HB3 CYS A 27 -2.310 4.990 7.403 1.00 41.32 H new TER 331 CYS A 27 HETATM 332 C1 3HD A 28 8.908 6.408 -2.748 1.00 0.00 C HETATM 333 C2 3HD A 28 7.705 6.647 -3.655 1.00 0.00 C HETATM 334 O2 3HD A 28 7.010 7.810 -3.227 1.00 0.00 O HETATM 335 C3 3HD A 28 8.163 6.830 -5.098 1.00 0.00 C HETATM 336 O3 3HD A 28 7.053 7.189 -5.910 1.00 0.00 O HETATM 337 CH3 3HD A 28 6.125 6.117 -6.000 1.00 0.00 C HETATM 338 C4 3HD A 28 9.223 7.923 -5.171 1.00 0.00 C HETATM 339 O4 3HD A 28 9.741 7.997 -6.492 1.00 0.00 O HETATM 340 C5 3HD A 28 10.355 7.624 -4.195 1.00 0.00 C HETATM 341 O5 3HD A 28 9.835 7.490 -2.859 1.00 0.00 O HETATM 342 C6 3HD A 28 11.394 8.727 -4.160 1.00 0.00 C HETATM 343 O6 3HD A 28 12.046 8.858 -5.414 1.00 0.00 O HETATM 0 HO6 3HD A 28 12.710 9.577 -5.364 1.00 0.00 H new HETATM 0 HO4 3HD A 28 10.694 8.221 -6.457 1.00 0.00 H new HETATM 0 HO2 3HD A 28 6.538 8.207 -3.988 1.00 0.00 H new HETATM 0 HC1 3HD A 28 8.578 6.307 -1.714 1.00 0.00 H new HETATM 0 H62 3HD A 28 10.918 9.671 -3.895 1.00 0.00 H new HETATM 0 H61 3HD A 28 12.130 8.512 -3.385 1.00 0.00 H new HETATM 0 H5 3HD A 28 10.820 6.701 -4.540 1.00 0.00 H new HETATM 0 H4 3HD A 28 8.767 8.876 -4.904 1.00 0.00 H new HETATM 0 H33 3HD A 28 6.615 5.248 -6.439 1.00 0.00 H new HETATM 0 H32 3HD A 28 5.763 5.864 -5.003 1.00 0.00 H new HETATM 0 H31 3HD A 28 5.284 6.415 -6.626 1.00 0.00 H new HETATM 0 H3 3HD A 28 8.588 5.893 -5.459 1.00 0.00 H new HETATM 0 H2 3HD A 28 7.042 5.783 -3.599 1.00 0.00 H new