USER MOD reduce.3.24.130724 H: found=0, std=0, add=170, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 171 hydrogens (0 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 Single : A 6 ASN : amide:sc= -0.229 X(o=-0.23,f=-0.031) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot -158:sc= -2.48! USER MOD Single : A 17 SER OG : rot 76:sc= -0.0539! USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= -0.726 K(o=-0.73,f=0) USER MOD Single : A 25 LYS NZ :NH3+ -169:sc= -0.492 (180deg=-0.66) USER MOD Single : A 26 LYS NZ :NH3+ -177:sc= 1.25 (180deg=1.21) USER MOD ----------------------------------------------------------------- ATOM 64 N CYS A 5 6.790 3.237 0.739 1.00 0.00 N ATOM 65 CA CYS A 5 6.068 2.177 1.428 1.00 0.00 C ATOM 66 C CYS A 5 6.894 1.706 2.620 1.00 0.00 C ATOM 67 O CYS A 5 6.356 1.287 3.644 1.00 0.00 O ATOM 68 CB CYS A 5 5.777 1.014 0.477 1.00 0.00 C ATOM 69 SG CYS A 5 4.634 -0.249 1.139 1.00 0.00 S ATOM 0 HA CYS A 5 5.111 2.562 1.781 1.00 0.00 H new ATOM 0 HB2 CYS A 5 5.359 1.414 -0.447 1.00 0.00 H new ATOM 0 HB3 CYS A 5 6.719 0.531 0.217 1.00 0.00 H new ATOM 74 N ASN A 6 8.213 1.813 2.484 1.00 0.00 N ATOM 75 CA ASN A 6 9.131 1.509 3.575 1.00 0.00 C ATOM 76 C ASN A 6 9.200 2.696 4.540 1.00 0.00 C ATOM 77 O ASN A 6 10.258 3.284 4.771 1.00 0.00 O ATOM 78 CB ASN A 6 10.520 1.170 3.014 1.00 0.00 C ATOM 79 CG ASN A 6 11.461 0.582 4.054 1.00 0.00 C ATOM 80 OD1 ASN A 6 11.453 -0.624 4.302 1.00 0.00 O ATOM 81 ND2 ASN A 6 12.290 1.424 4.656 1.00 0.00 N ATOM 0 H ASN A 6 8.671 2.110 1.622 1.00 0.00 H new ATOM 0 HA ASN A 6 8.767 0.641 4.125 1.00 0.00 H new ATOM 0 HB2 ASN A 6 10.410 0.462 2.192 1.00 0.00 H new ATOM 0 HB3 ASN A 6 10.967 2.073 2.599 1.00 0.00 H new ATOM 0 HD21 ASN A 6 12.951 1.079 5.352 1.00 0.00 H new ATOM 0 HD22 ASN A 6 12.266 2.417 4.423 1.00 0.00 H new ATOM 88 N GLY A 7 8.045 3.065 5.064 1.00 0.00 N ATOM 89 CA GLY A 7 7.952 4.147 6.020 1.00 0.00 C ATOM 90 C GLY A 7 6.662 4.061 6.799 1.00 0.00 C ATOM 91 O GLY A 7 6.660 3.723 7.982 1.00 0.00 O ATOM 0 H GLY A 7 7.153 2.625 4.839 1.00 0.00 H new ATOM 0 HA2 GLY A 7 8.799 4.108 6.705 1.00 0.00 H new ATOM 0 HA3 GLY A 7 8.006 5.104 5.500 1.00 0.00 H new ATOM 95 N VAL A 8 5.563 4.368 6.131 1.00 0.00 N ATOM 96 CA VAL A 8 4.243 4.183 6.708 1.00 0.00 C ATOM 97 C VAL A 8 3.713 2.802 6.345 1.00 0.00 C ATOM 98 O VAL A 8 3.562 2.480 5.166 1.00 0.00 O ATOM 99 CB VAL A 8 3.248 5.263 6.230 1.00 0.00 C ATOM 100 CG1 VAL A 8 1.868 5.026 6.824 1.00 0.00 C ATOM 101 CG2 VAL A 8 3.753 6.651 6.593 1.00 0.00 C ATOM 0 H VAL A 8 5.560 4.748 5.184 1.00 0.00 H new ATOM 0 HA VAL A 8 4.339 4.275 7.790 1.00 0.00 H new ATOM 0 HB VAL A 8 3.168 5.197 5.145 1.00 0.00 H new ATOM 0 HG11 VAL A 8 1.184 5.799 6.474 1.00 0.00 H new ATOM 0 HG12 VAL A 8 1.501 4.048 6.513 1.00 0.00 H new ATOM 0 HG13 VAL A 8 1.929 5.061 7.912 1.00 0.00 H new ATOM 0 HG21 VAL A 8 3.039 7.399 6.249 1.00 0.00 H new ATOM 0 HG22 VAL A 8 3.864 6.726 7.675 1.00 0.00 H new ATOM 0 HG23 VAL A 8 4.718 6.823 6.116 1.00 0.00 H new ATOM 111 N THR A 9 3.464 1.983 7.352 1.00 0.00 N ATOM 112 CA THR A 9 2.957 0.640 7.132 1.00 0.00 C ATOM 113 C THR A 9 1.443 0.658 6.932 1.00 0.00 C ATOM 114 O THR A 9 0.709 1.284 7.700 1.00 0.00 O ATOM 115 CB THR A 9 3.319 -0.282 8.313 1.00 0.00 C ATOM 116 OG1 THR A 9 4.734 -0.227 8.548 1.00 0.00 O ATOM 117 CG2 THR A 9 2.908 -1.722 8.036 1.00 0.00 C ATOM 0 H THR A 9 3.605 2.226 8.333 1.00 0.00 H new ATOM 0 HA THR A 9 3.425 0.251 6.228 1.00 0.00 H new ATOM 0 HB THR A 9 2.779 0.065 9.194 1.00 0.00 H new ATOM 0 HG1 THR A 9 4.964 -0.812 9.300 1.00 0.00 H new ATOM 0 HG21 THR A 9 3.177 -2.347 8.887 1.00 0.00 H new ATOM 0 HG22 THR A 9 1.831 -1.769 7.877 1.00 0.00 H new ATOM 0 HG23 THR A 9 3.422 -2.082 7.145 1.00 0.00 H new ATOM 125 N CYS A 10 0.990 -0.009 5.884 1.00 0.00 N ATOM 126 CA CYS A 10 -0.430 -0.123 5.604 1.00 0.00 C ATOM 127 C CYS A 10 -1.045 -1.281 6.385 1.00 0.00 C ATOM 128 O CYS A 10 -0.338 -2.220 6.761 1.00 0.00 O ATOM 129 CB CYS A 10 -0.661 -0.311 4.102 1.00 0.00 C ATOM 130 SG CYS A 10 -0.623 1.236 3.142 1.00 0.00 S ATOM 0 H CYS A 10 1.590 -0.483 5.209 1.00 0.00 H new ATOM 0 HA CYS A 10 -0.917 0.799 5.921 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.099 -0.987 3.711 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -1.626 -0.795 3.952 1.00 0.00 H new ATOM 135 N PRO A 11 -2.358 -1.212 6.673 1.00 0.00 N ATOM 136 CA PRO A 11 -3.081 -2.268 7.390 1.00 0.00 C ATOM 137 C PRO A 11 -2.813 -3.657 6.811 1.00 0.00 C ATOM 138 O PRO A 11 -2.109 -4.469 7.416 1.00 0.00 O ATOM 139 CB PRO A 11 -4.560 -1.883 7.220 1.00 0.00 C ATOM 140 CG PRO A 11 -4.576 -0.768 6.224 1.00 0.00 C ATOM 141 CD PRO A 11 -3.244 -0.094 6.339 1.00 0.00 C ATOM 0 HA PRO A 11 -2.768 -2.334 8.432 1.00 0.00 H new ATOM 0 HB2 PRO A 11 -5.147 -2.731 6.868 1.00 0.00 H new ATOM 0 HB3 PRO A 11 -4.994 -1.567 8.169 1.00 0.00 H new ATOM 0 HG2 PRO A 11 -4.735 -1.148 5.215 1.00 0.00 H new ATOM 0 HG3 PRO A 11 -5.386 -0.070 6.433 1.00 0.00 H new ATOM 0 HD2 PRO A 11 -2.952 0.392 5.408 1.00 0.00 H new ATOM 0 HD3 PRO A 11 -3.241 0.673 7.114 1.00 0.00 H new ATOM 149 N SER A 12 -3.357 -3.922 5.633 1.00 0.00 N ATOM 150 CA SER A 12 -3.123 -5.186 4.955 1.00 0.00 C ATOM 151 C SER A 12 -1.852 -5.103 4.115 1.00 0.00 C ATOM 152 O SER A 12 -1.362 -4.011 3.823 1.00 0.00 O ATOM 153 CB SER A 12 -4.325 -5.538 4.079 1.00 0.00 C ATOM 154 OG SER A 12 -5.515 -5.571 4.845 1.00 0.00 O ATOM 0 H SER A 12 -3.964 -3.277 5.127 1.00 0.00 H new ATOM 0 HA SER A 12 -2.993 -5.972 5.699 1.00 0.00 H new ATOM 0 HB2 SER A 12 -4.423 -4.805 3.278 1.00 0.00 H new ATOM 0 HB3 SER A 12 -4.165 -6.507 3.607 1.00 0.00 H new ATOM 0 HG SER A 12 -6.272 -5.796 4.264 1.00 0.00 H new ATOM 160 N GLY A 13 -1.330 -6.256 3.722 1.00 0.00 N ATOM 161 CA GLY A 13 -0.071 -6.307 3.008 1.00 0.00 C ATOM 162 C GLY A 13 -0.252 -6.241 1.509 1.00 0.00 C ATOM 163 O GLY A 13 0.258 -7.091 0.777 1.00 0.00 O ATOM 0 H GLY A 13 -1.761 -7.165 3.887 1.00 0.00 H new ATOM 0 HA2 GLY A 13 0.560 -5.479 3.331 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.453 -7.227 3.267 1.00 0.00 H new ATOM 167 N TYR A 14 -0.994 -5.246 1.051 1.00 0.00 N ATOM 168 CA TYR A 14 -1.177 -5.033 -0.378 1.00 0.00 C ATOM 169 C TYR A 14 -0.081 -4.143 -0.951 1.00 0.00 C ATOM 170 O TYR A 14 1.032 -4.608 -1.192 1.00 0.00 O ATOM 171 CB TYR A 14 -2.569 -4.491 -0.701 1.00 0.00 C ATOM 172 CG TYR A 14 -3.211 -3.633 0.371 1.00 0.00 C ATOM 173 CD1 TYR A 14 -2.546 -2.554 0.939 1.00 0.00 C ATOM 174 CD2 TYR A 14 -4.507 -3.892 0.789 1.00 0.00 C ATOM 175 CE1 TYR A 14 -3.153 -1.768 1.893 1.00 0.00 C ATOM 176 CE2 TYR A 14 -5.119 -3.104 1.740 1.00 0.00 C ATOM 177 CZ TYR A 14 -4.437 -2.044 2.286 1.00 0.00 C ATOM 178 OH TYR A 14 -5.048 -1.250 3.223 1.00 0.00 O ATOM 0 H TYR A 14 -1.479 -4.574 1.645 1.00 0.00 H new ATOM 0 HA TYR A 14 -1.096 -6.006 -0.862 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -2.506 -3.905 -1.618 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -3.228 -5.335 -0.906 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -1.537 -2.328 0.628 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -5.046 -4.725 0.362 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -2.619 -0.937 2.330 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -6.130 -3.319 2.054 1.00 0.00 H new ATOM 0 HH TYR A 14 -5.779 -1.747 3.646 1.00 0.00 H new ATOM 188 N ARG A 15 -0.375 -2.872 -1.162 1.00 0.00 N ATOM 189 CA ARG A 15 0.640 -1.945 -1.630 1.00 0.00 C ATOM 190 C ARG A 15 0.380 -0.550 -1.092 1.00 0.00 C ATOM 191 O ARG A 15 -0.760 -0.184 -0.792 1.00 0.00 O ATOM 192 CB ARG A 15 0.711 -1.925 -3.163 1.00 0.00 C ATOM 193 CG ARG A 15 -0.562 -1.455 -3.842 1.00 0.00 C ATOM 194 CD ARG A 15 -0.429 -1.481 -5.357 1.00 0.00 C ATOM 195 NE ARG A 15 -0.089 -2.814 -5.850 1.00 0.00 N ATOM 196 CZ ARG A 15 0.460 -3.055 -7.039 1.00 0.00 C ATOM 197 NH1 ARG A 15 0.699 -2.058 -7.885 1.00 0.00 N ATOM 198 NH2 ARG A 15 0.759 -4.298 -7.385 1.00 0.00 N ATOM 0 H ARG A 15 -1.298 -2.462 -1.019 1.00 0.00 H new ATOM 0 HA ARG A 15 1.603 -2.289 -1.253 1.00 0.00 H new ATOM 0 HB2 ARG A 15 1.532 -1.277 -3.468 1.00 0.00 H new ATOM 0 HB3 ARG A 15 0.948 -2.928 -3.517 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -1.394 -2.091 -3.538 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -0.798 -0.443 -3.514 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -1.365 -1.154 -5.810 1.00 0.00 H new ATOM 0 HD3 ARG A 15 0.339 -0.772 -5.666 1.00 0.00 H new ATOM 0 HE ARG A 15 -0.285 -3.611 -5.244 1.00 0.00 H new ATOM 0 HH11 ARG A 15 0.462 -1.101 -7.625 1.00 0.00 H new ATOM 0 HH12 ARG A 15 1.120 -2.250 -8.794 1.00 0.00 H new ATOM 0 HH21 ARG A 15 0.569 -5.066 -6.742 1.00 0.00 H new ATOM 0 HH22 ARG A 15 1.180 -4.487 -8.295 1.00 0.00 H new ATOM 212 N CYS A 16 1.445 0.220 -0.980 1.00 0.00 N ATOM 213 CA CYS A 16 1.368 1.569 -0.457 1.00 0.00 C ATOM 214 C CYS A 16 1.216 2.541 -1.609 1.00 0.00 C ATOM 215 O CYS A 16 2.198 2.949 -2.229 1.00 0.00 O ATOM 216 CB CYS A 16 2.627 1.913 0.345 1.00 0.00 C ATOM 217 SG CYS A 16 2.984 0.782 1.732 1.00 0.00 S ATOM 0 H CYS A 16 2.385 -0.071 -1.248 1.00 0.00 H new ATOM 0 HA CYS A 16 0.507 1.641 0.207 1.00 0.00 H new ATOM 0 HB2 CYS A 16 3.482 1.917 -0.331 1.00 0.00 H new ATOM 0 HB3 CYS A 16 2.526 2.925 0.737 1.00 0.00 H new ATOM 222 N SER A 17 -0.015 2.903 -1.898 1.00 0.00 N ATOM 223 CA SER A 17 -0.310 3.788 -3.005 1.00 0.00 C ATOM 224 C SER A 17 -0.105 5.249 -2.611 1.00 0.00 C ATOM 225 O SER A 17 -0.921 6.095 -2.945 1.00 0.00 O ATOM 226 CB SER A 17 -1.747 3.554 -3.458 1.00 0.00 C ATOM 227 OG SER A 17 -2.611 3.444 -2.341 1.00 0.00 O ATOM 0 H SER A 17 -0.835 2.595 -1.376 1.00 0.00 H new ATOM 0 HA SER A 17 0.374 3.571 -3.826 1.00 0.00 H new ATOM 0 HB2 SER A 17 -2.071 4.376 -4.096 1.00 0.00 H new ATOM 0 HB3 SER A 17 -1.801 2.645 -4.057 1.00 0.00 H new ATOM 0 HG SER A 17 -2.777 4.334 -1.967 1.00 0.00 H new ATOM 233 N ILE A 18 1.012 5.538 -1.934 1.00 0.00 N ATOM 234 CA ILE A 18 1.286 6.870 -1.376 1.00 0.00 C ATOM 235 C ILE A 18 1.242 7.957 -2.455 1.00 0.00 C ATOM 236 O ILE A 18 1.123 9.149 -2.161 1.00 0.00 O ATOM 237 CB ILE A 18 2.666 6.905 -0.675 1.00 0.00 C ATOM 238 CG1 ILE A 18 2.818 5.725 0.294 1.00 0.00 C ATOM 239 CG2 ILE A 18 2.860 8.222 0.068 1.00 0.00 C ATOM 240 CD1 ILE A 18 1.805 5.717 1.422 1.00 0.00 C ATOM 0 H ILE A 18 1.751 4.858 -1.757 1.00 0.00 H new ATOM 0 HA ILE A 18 0.503 7.072 -0.645 1.00 0.00 H new ATOM 0 HB ILE A 18 3.434 6.822 -1.444 1.00 0.00 H new ATOM 0 HG12 ILE A 18 2.729 4.794 -0.267 1.00 0.00 H new ATOM 0 HG13 ILE A 18 3.821 5.746 0.721 1.00 0.00 H new ATOM 0 HG21 ILE A 18 3.836 8.226 0.553 1.00 0.00 H new ATOM 0 HG22 ILE A 18 2.803 9.050 -0.638 1.00 0.00 H new ATOM 0 HG23 ILE A 18 2.080 8.333 0.821 1.00 0.00 H new ATOM 0 HD11 ILE A 18 1.980 4.852 2.062 1.00 0.00 H new ATOM 0 HD12 ILE A 18 1.907 6.630 2.009 1.00 0.00 H new ATOM 0 HD13 ILE A 18 0.799 5.664 1.007 1.00 0.00 H new ATOM 252 N VAL A 19 1.309 7.531 -3.706 1.00 0.00 N ATOM 253 CA VAL A 19 1.245 8.442 -4.832 1.00 0.00 C ATOM 254 C VAL A 19 -0.203 8.878 -5.076 1.00 0.00 C ATOM 255 O VAL A 19 -0.478 10.029 -5.425 1.00 0.00 O ATOM 256 CB VAL A 19 1.824 7.780 -6.099 1.00 0.00 C ATOM 257 CG1 VAL A 19 3.266 7.376 -5.852 1.00 0.00 C ATOM 258 CG2 VAL A 19 1.007 6.569 -6.529 1.00 0.00 C ATOM 0 H VAL A 19 1.409 6.550 -3.966 1.00 0.00 H new ATOM 0 HA VAL A 19 1.844 9.323 -4.599 1.00 0.00 H new ATOM 0 HB VAL A 19 1.780 8.509 -6.908 1.00 0.00 H new ATOM 0 HG11 VAL A 19 3.672 6.909 -6.749 1.00 0.00 H new ATOM 0 HG12 VAL A 19 3.854 8.260 -5.606 1.00 0.00 H new ATOM 0 HG13 VAL A 19 3.309 6.669 -5.024 1.00 0.00 H new ATOM 0 HG21 VAL A 19 1.448 6.132 -7.425 1.00 0.00 H new ATOM 0 HG22 VAL A 19 1.004 5.829 -5.728 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -0.016 6.878 -6.742 1.00 0.00 H new ATOM 268 N ASP A 20 -1.112 7.939 -4.876 1.00 0.00 N ATOM 269 CA ASP A 20 -2.546 8.187 -4.947 1.00 0.00 C ATOM 270 C ASP A 20 -3.088 8.565 -3.568 1.00 0.00 C ATOM 271 O ASP A 20 -3.378 9.728 -3.297 1.00 0.00 O ATOM 272 CB ASP A 20 -3.274 6.944 -5.469 1.00 0.00 C ATOM 273 CG ASP A 20 -2.998 6.672 -6.934 1.00 0.00 C ATOM 274 OD1 ASP A 20 -3.534 7.407 -7.789 1.00 0.00 O ATOM 275 OD2 ASP A 20 -2.252 5.716 -7.239 1.00 0.00 O ATOM 0 H ASP A 20 -0.875 6.971 -4.657 1.00 0.00 H new ATOM 0 HA ASP A 20 -2.720 9.015 -5.634 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -2.972 6.078 -4.880 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -4.347 7.069 -5.324 1.00 0.00 H new ATOM 280 N LYS A 21 -3.206 7.565 -2.704 1.00 0.00 N ATOM 281 CA LYS A 21 -3.634 7.755 -1.322 1.00 0.00 C ATOM 282 C LYS A 21 -2.963 6.696 -0.455 1.00 0.00 C ATOM 283 O LYS A 21 -2.551 5.669 -0.978 1.00 0.00 O ATOM 284 CB LYS A 21 -5.161 7.677 -1.181 1.00 0.00 C ATOM 285 CG LYS A 21 -5.764 6.297 -1.428 1.00 0.00 C ATOM 286 CD LYS A 21 -5.889 5.975 -2.910 1.00 0.00 C ATOM 287 CE LYS A 21 -6.676 4.692 -3.126 1.00 0.00 C ATOM 288 NZ LYS A 21 -6.901 4.402 -4.566 1.00 0.00 N ATOM 0 H LYS A 21 -3.007 6.594 -2.943 1.00 0.00 H new ATOM 0 HA LYS A 21 -3.337 8.752 -0.996 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -5.435 8.002 -0.177 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -5.611 8.383 -1.878 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -5.144 5.541 -0.946 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -6.749 6.245 -0.963 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -6.383 6.799 -3.424 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -4.896 5.875 -3.349 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -6.141 3.859 -2.670 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -7.638 4.769 -2.619 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -7.441 3.518 -4.662 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -7.435 5.183 -4.998 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -5.985 4.301 -5.047 1.00 0.00 H new ATOM 302 N GLN A 22 -2.897 6.930 0.855 1.00 0.00 N ATOM 303 CA GLN A 22 -2.065 6.127 1.766 1.00 0.00 C ATOM 304 C GLN A 22 -2.074 4.626 1.437 1.00 0.00 C ATOM 305 O GLN A 22 -1.024 4.047 1.158 1.00 0.00 O ATOM 306 CB GLN A 22 -2.493 6.368 3.220 1.00 0.00 C ATOM 307 CG GLN A 22 -3.964 6.092 3.496 1.00 0.00 C ATOM 308 CD GLN A 22 -4.394 6.514 4.887 1.00 0.00 C ATOM 309 OE1 GLN A 22 -5.550 6.869 5.104 1.00 0.00 O ATOM 310 NE2 GLN A 22 -3.475 6.483 5.838 1.00 0.00 N ATOM 0 H GLN A 22 -3.414 7.677 1.318 1.00 0.00 H new ATOM 0 HA GLN A 22 -1.036 6.459 1.627 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -1.889 5.738 3.873 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -2.274 7.403 3.484 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -4.571 6.617 2.759 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -4.158 5.027 3.369 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -2.525 6.182 5.620 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -3.716 6.760 6.790 1.00 0.00 H new ATOM 319 N CYS A 23 -3.245 4.009 1.431 1.00 0.00 N ATOM 320 CA CYS A 23 -3.348 2.590 1.140 1.00 0.00 C ATOM 321 C CYS A 23 -4.517 2.337 0.195 1.00 0.00 C ATOM 322 O CYS A 23 -5.575 2.955 0.325 1.00 0.00 O ATOM 323 CB CYS A 23 -3.532 1.802 2.437 1.00 0.00 C ATOM 324 SG CYS A 23 -2.311 2.200 3.732 1.00 0.00 S ATOM 0 H CYS A 23 -4.135 4.468 1.624 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.429 2.257 0.657 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -4.532 1.992 2.826 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.474 0.737 2.213 1.00 0.00 H new ATOM 329 N ILE A 24 -4.327 1.427 -0.756 1.00 0.00 N ATOM 330 CA ILE A 24 -5.343 1.184 -1.779 1.00 0.00 C ATOM 331 C ILE A 24 -6.493 0.317 -1.285 1.00 0.00 C ATOM 332 O ILE A 24 -7.558 0.287 -1.898 1.00 0.00 O ATOM 333 CB ILE A 24 -4.769 0.549 -3.070 1.00 0.00 C ATOM 334 CG1 ILE A 24 -3.528 -0.319 -2.808 1.00 0.00 C ATOM 335 CG2 ILE A 24 -4.470 1.616 -4.106 1.00 0.00 C ATOM 336 CD1 ILE A 24 -3.832 -1.618 -2.120 1.00 0.00 C ATOM 0 H ILE A 24 -3.490 0.851 -0.841 1.00 0.00 H new ATOM 0 HA ILE A 24 -5.722 2.179 -2.012 1.00 0.00 H new ATOM 0 HB ILE A 24 -5.539 -0.117 -3.460 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -3.035 -0.528 -3.758 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -2.822 0.247 -2.200 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -4.068 1.148 -5.005 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -5.388 2.149 -4.354 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -3.739 2.318 -3.705 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -2.907 -2.175 -1.969 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -4.297 -1.418 -1.154 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -4.513 -2.205 -2.736 1.00 0.00 H new ATOM 348 N LYS A 25 -6.271 -0.367 -0.166 1.00 0.00 N ATOM 349 CA LYS A 25 -7.243 -1.296 0.398 1.00 0.00 C ATOM 350 C LYS A 25 -7.705 -2.328 -0.625 1.00 0.00 C ATOM 351 O LYS A 25 -8.856 -2.759 -0.604 1.00 0.00 O ATOM 352 CB LYS A 25 -8.444 -0.556 0.986 1.00 0.00 C ATOM 353 CG LYS A 25 -8.258 -0.120 2.433 1.00 0.00 C ATOM 354 CD LYS A 25 -7.293 1.046 2.566 1.00 0.00 C ATOM 355 CE LYS A 25 -8.015 2.389 2.561 1.00 0.00 C ATOM 356 NZ LYS A 25 -8.794 2.626 1.315 1.00 0.00 N ATOM 0 H LYS A 25 -5.410 -0.292 0.376 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.738 -1.828 1.204 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.649 0.324 0.376 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -9.321 -1.200 0.922 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.224 0.162 2.852 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.890 -0.962 3.019 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -6.725 0.943 3.491 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -6.575 1.017 1.746 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -8.687 2.437 3.418 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -7.284 3.189 2.684 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -9.107 3.617 1.285 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -8.196 2.426 0.488 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -9.624 2.000 1.300 1.00 0.00 H new ATOM 370 N LYS A 26 -6.802 -2.745 -1.504 1.00 0.00 N ATOM 371 CA LYS A 26 -7.153 -3.715 -2.526 1.00 0.00 C ATOM 372 C LYS A 26 -6.943 -5.117 -1.978 1.00 0.00 C ATOM 373 O LYS A 26 -5.813 -5.604 -1.898 1.00 0.00 O ATOM 374 CB LYS A 26 -6.318 -3.501 -3.797 1.00 0.00 C ATOM 375 CG LYS A 26 -6.996 -3.964 -5.088 1.00 0.00 C ATOM 376 CD LYS A 26 -7.284 -5.460 -5.105 1.00 0.00 C ATOM 377 CE LYS A 26 -6.006 -6.285 -5.130 1.00 0.00 C ATOM 378 NZ LYS A 26 -6.290 -7.743 -5.113 1.00 0.00 N ATOM 0 H LYS A 26 -5.832 -2.429 -1.528 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.201 -3.584 -2.795 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.081 -2.441 -3.886 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.372 -4.031 -3.688 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -7.931 -3.418 -5.217 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -6.360 -3.712 -5.937 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.871 -5.726 -4.226 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -7.890 -5.703 -5.978 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.431 -6.037 -6.022 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -5.389 -6.025 -4.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.394 -8.271 -5.079 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -6.861 -7.976 -4.275 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -6.814 -8.005 -5.972 1.00 0.00 H new ATOM 392 N GLU A 27 -8.031 -5.750 -1.585 1.00 0.00 N ATOM 393 CA GLU A 27 -7.977 -7.100 -1.063 1.00 0.00 C ATOM 394 C GLU A 27 -8.227 -8.077 -2.205 1.00 0.00 C ATOM 395 O GLU A 27 -7.246 -8.570 -2.794 1.00 0.00 O ATOM 396 CB GLU A 27 -9.026 -7.279 0.041 1.00 0.00 C ATOM 397 CG GLU A 27 -8.609 -8.234 1.151 1.00 0.00 C ATOM 398 CD GLU A 27 -8.346 -9.641 0.661 1.00 0.00 C ATOM 399 OE1 GLU A 27 -9.319 -10.393 0.453 1.00 0.00 O ATOM 400 OE2 GLU A 27 -7.164 -10.000 0.475 1.00 0.00 O ATOM 401 OXT GLU A 27 -9.406 -8.303 -2.546 1.00 0.00 O ATOM 0 H GLU A 27 -8.968 -5.348 -1.618 1.00 0.00 H new ATOM 0 HA GLU A 27 -6.995 -7.293 -0.631 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -9.246 -6.305 0.479 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -9.950 -7.643 -0.408 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -7.710 -7.850 1.633 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -9.390 -8.261 1.910 1.00 0.00 H new