USER MOD reduce.3.24.130724 H: found=0, std=0, add=247, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 248 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 5 GLN : amide:sc= -0.23 K(o=-0.23,f=-3.5!) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= -0.0731 USER MOD Single : A 18 LYS NZ :NH3+ 169:sc= -0.0366 (180deg=-0.252) USER MOD Single : A 19 LYS NZ :NH3+ -128:sc= -3.06! (180deg=-5.25!) USER MOD Single : A 23 LYS NZ :NH3+ -167:sc= -0.486 (180deg=-0.776) USER MOD Single : A 25 THR OG1 : rot 86:sc= 2.4 USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 THR OG1 : rot -140:sc= -1.31 USER MOD Single : A 30 ASN : amide:sc= -0.14 K(o=-0.14,f=1.1) USER MOD ----------------------------------------------------------------- ATOM 19 N VAL A 2 3.518 -4.923 8.359 1.00 1.00 N ATOM 20 CA VAL A 2 3.866 -3.483 8.576 1.00 1.00 C ATOM 21 C VAL A 2 5.338 -3.273 8.204 1.00 1.00 C ATOM 22 O VAL A 2 6.201 -3.937 8.747 1.00 1.00 O ATOM 23 CB VAL A 2 3.565 -3.156 10.079 1.00 1.00 C ATOM 24 CG1 VAL A 2 4.310 -4.103 11.055 1.00 1.00 C ATOM 25 CG2 VAL A 2 3.918 -1.695 10.436 1.00 1.00 C ATOM 0 HA VAL A 2 3.280 -2.809 7.951 1.00 1.00 H new ATOM 0 HB VAL A 2 2.492 -3.307 10.196 1.00 1.00 H new ATOM 0 HG11 VAL A 2 4.066 -3.832 12.082 1.00 1.00 H new ATOM 0 HG12 VAL A 2 4.003 -5.132 10.868 1.00 1.00 H new ATOM 0 HG13 VAL A 2 5.385 -4.011 10.901 1.00 1.00 H new ATOM 0 HG21 VAL A 2 3.693 -1.513 11.487 1.00 1.00 H new ATOM 0 HG22 VAL A 2 4.979 -1.523 10.257 1.00 1.00 H new ATOM 0 HG23 VAL A 2 3.331 -1.017 9.817 1.00 1.00 H new ATOM 35 N ILE A 3 5.589 -2.361 7.290 1.00 1.00 N ATOM 36 CA ILE A 3 7.014 -2.112 6.878 1.00 1.00 C ATOM 37 C ILE A 3 7.433 -0.649 6.711 1.00 1.00 C ATOM 38 O ILE A 3 6.642 0.268 6.629 1.00 1.00 O ATOM 39 CB ILE A 3 7.335 -2.855 5.524 1.00 1.00 C ATOM 40 CG1 ILE A 3 6.622 -2.202 4.307 1.00 1.00 C ATOM 41 CG2 ILE A 3 6.830 -4.287 5.648 1.00 1.00 C ATOM 42 CD1 ILE A 3 7.152 -2.783 2.977 1.00 1.00 C ATOM 0 H ILE A 3 4.887 -1.789 6.820 1.00 1.00 H new ATOM 0 HA ILE A 3 7.586 -2.500 7.721 1.00 1.00 H new ATOM 0 HB ILE A 3 8.410 -2.802 5.354 1.00 1.00 H new ATOM 0 HG12 ILE A 3 5.547 -2.369 4.378 1.00 1.00 H new ATOM 0 HG13 ILE A 3 6.779 -1.123 4.325 1.00 1.00 H new ATOM 0 HG21 ILE A 3 7.038 -4.827 4.725 1.00 1.00 H new ATOM 0 HG22 ILE A 3 7.335 -4.780 6.479 1.00 1.00 H new ATOM 0 HG23 ILE A 3 5.755 -4.279 5.829 1.00 1.00 H new ATOM 0 HD11 ILE A 3 6.636 -2.309 2.142 1.00 1.00 H new ATOM 0 HD12 ILE A 3 8.222 -2.593 2.898 1.00 1.00 H new ATOM 0 HD13 ILE A 3 6.972 -3.858 2.952 1.00 1.00 H new ATOM 54 N GLY A 4 8.740 -0.561 6.663 1.00 1.00 N ATOM 55 CA GLY A 4 9.468 0.714 6.499 1.00 1.00 C ATOM 56 C GLY A 4 8.912 1.525 5.332 1.00 1.00 C ATOM 57 O GLY A 4 8.663 2.702 5.502 1.00 1.00 O ATOM 0 H GLY A 4 9.353 -1.373 6.736 1.00 1.00 H new ATOM 0 HA2 GLY A 4 9.395 1.297 7.417 1.00 1.00 H new ATOM 0 HA3 GLY A 4 10.526 0.512 6.333 1.00 1.00 H new ATOM 61 N GLN A 5 8.750 0.857 4.206 1.00 1.00 N ATOM 62 CA GLN A 5 8.215 1.485 2.948 1.00 1.00 C ATOM 63 C GLN A 5 7.370 2.734 3.213 1.00 1.00 C ATOM 64 O GLN A 5 6.173 2.654 3.398 1.00 1.00 O ATOM 65 CB GLN A 5 7.375 0.436 2.162 1.00 1.00 C ATOM 66 CG GLN A 5 6.710 1.016 0.882 1.00 1.00 C ATOM 67 CD GLN A 5 7.732 1.686 -0.043 1.00 1.00 C ATOM 68 OE1 GLN A 5 8.286 2.726 0.248 1.00 1.00 O ATOM 69 NE2 GLN A 5 8.011 1.121 -1.182 1.00 1.00 N ATOM 0 H GLN A 5 8.975 -0.133 4.107 1.00 1.00 H new ATOM 0 HA GLN A 5 9.074 1.807 2.359 1.00 1.00 H new ATOM 0 HB2 GLN A 5 8.018 -0.399 1.883 1.00 1.00 H new ATOM 0 HB3 GLN A 5 6.600 0.037 2.817 1.00 1.00 H new ATOM 0 HG2 GLN A 5 6.203 0.216 0.343 1.00 1.00 H new ATOM 0 HG3 GLN A 5 5.948 1.742 1.166 1.00 1.00 H new ATOM 0 HE21 GLN A 5 7.555 0.247 -1.443 1.00 1.00 H new ATOM 0 HE22 GLN A 5 8.686 1.553 -1.814 1.00 1.00 H new ATOM 78 N ARG A 6 8.050 3.853 3.234 1.00 1.00 N ATOM 79 CA ARG A 6 7.368 5.156 3.477 1.00 1.00 C ATOM 80 C ARG A 6 6.120 5.289 2.601 1.00 1.00 C ATOM 81 O ARG A 6 6.091 4.762 1.504 1.00 1.00 O ATOM 82 CB ARG A 6 8.362 6.303 3.178 1.00 1.00 C ATOM 83 CG ARG A 6 8.834 6.248 1.706 1.00 1.00 C ATOM 84 CD ARG A 6 9.860 7.361 1.455 1.00 1.00 C ATOM 85 NE ARG A 6 10.297 7.267 0.032 1.00 1.00 N ATOM 86 CZ ARG A 6 11.548 7.022 -0.247 1.00 1.00 C ATOM 87 NH1 ARG A 6 11.948 5.783 -0.311 1.00 1.00 N ATOM 88 NH2 ARG A 6 12.355 8.026 -0.454 1.00 1.00 N ATOM 0 H ARG A 6 9.058 3.917 3.092 1.00 1.00 H new ATOM 0 HA ARG A 6 7.049 5.207 4.518 1.00 1.00 H new ATOM 0 HB2 ARG A 6 7.887 7.264 3.377 1.00 1.00 H new ATOM 0 HB3 ARG A 6 9.222 6.229 3.844 1.00 1.00 H new ATOM 0 HG2 ARG A 6 9.277 5.275 1.491 1.00 1.00 H new ATOM 0 HG3 ARG A 6 7.983 6.366 1.035 1.00 1.00 H new ATOM 0 HD2 ARG A 6 9.420 8.338 1.656 1.00 1.00 H new ATOM 0 HD3 ARG A 6 10.713 7.252 2.124 1.00 1.00 H new ATOM 0 HE ARG A 6 9.620 7.394 -0.721 1.00 1.00 H new ATOM 0 HH11 ARG A 6 11.287 5.024 -0.144 1.00 1.00 H new ATOM 0 HH12 ARG A 6 12.922 5.572 -0.528 1.00 1.00 H new ATOM 0 HH21 ARG A 6 12.005 8.982 -0.396 1.00 1.00 H new ATOM 0 HH22 ARG A 6 13.336 7.855 -0.673 1.00 1.00 H new ATOM 102 N CYS A 7 5.138 5.985 3.106 1.00 1.00 N ATOM 103 CA CYS A 7 3.885 6.164 2.324 1.00 1.00 C ATOM 104 C CYS A 7 3.583 7.618 1.958 1.00 1.00 C ATOM 105 O CYS A 7 4.028 8.549 2.600 1.00 1.00 O ATOM 106 CB CYS A 7 2.715 5.601 3.130 1.00 1.00 C ATOM 107 SG CYS A 7 1.077 6.052 2.513 1.00 1.00 S ATOM 0 H CYS A 7 5.150 6.435 4.021 1.00 1.00 H new ATOM 0 HA CYS A 7 4.025 5.630 1.384 1.00 1.00 H new ATOM 0 HB2 CYS A 7 2.794 4.514 3.147 1.00 1.00 H new ATOM 0 HB3 CYS A 7 2.805 5.943 4.161 1.00 1.00 H new ATOM 112 N TYR A 8 2.809 7.727 0.905 1.00 1.00 N ATOM 113 CA TYR A 8 2.366 9.036 0.347 1.00 1.00 C ATOM 114 C TYR A 8 0.834 8.972 0.346 1.00 1.00 C ATOM 115 O TYR A 8 0.158 9.798 0.927 1.00 1.00 O ATOM 116 CB TYR A 8 2.912 9.149 -1.058 1.00 1.00 C ATOM 117 CG TYR A 8 2.899 10.598 -1.571 1.00 1.00 C ATOM 118 CD1 TYR A 8 1.716 11.296 -1.739 1.00 1.00 C ATOM 119 CD2 TYR A 8 4.090 11.232 -1.877 1.00 1.00 C ATOM 120 CE1 TYR A 8 1.726 12.596 -2.203 1.00 1.00 C ATOM 121 CE2 TYR A 8 4.099 12.529 -2.339 1.00 1.00 C ATOM 122 CZ TYR A 8 2.917 13.221 -2.506 1.00 1.00 C ATOM 123 OH TYR A 8 2.928 14.521 -2.971 1.00 1.00 O ATOM 0 H TYR A 8 2.453 6.922 0.390 1.00 1.00 H new ATOM 0 HA TYR A 8 2.714 9.899 0.914 1.00 1.00 H new ATOM 0 HB2 TYR A 8 3.932 8.766 -1.081 1.00 1.00 H new ATOM 0 HB3 TYR A 8 2.321 8.523 -1.727 1.00 1.00 H new ATOM 0 HD1 TYR A 8 0.776 10.819 -1.505 1.00 1.00 H new ATOM 0 HD2 TYR A 8 5.023 10.703 -1.752 1.00 1.00 H new ATOM 0 HE1 TYR A 8 0.794 13.127 -2.330 1.00 1.00 H new ATOM 0 HE2 TYR A 8 5.038 13.008 -2.572 1.00 1.00 H new ATOM 0 HH TYR A 8 3.853 14.803 -3.132 1.00 1.00 H new ATOM 133 N ARG A 9 0.369 7.954 -0.326 1.00 1.00 N ATOM 134 CA ARG A 9 -1.095 7.685 -0.467 1.00 1.00 C ATOM 135 C ARG A 9 -1.401 6.349 0.215 1.00 1.00 C ATOM 136 O ARG A 9 -0.533 5.500 0.285 1.00 1.00 O ATOM 137 CB ARG A 9 -1.510 7.563 -1.967 1.00 1.00 C ATOM 138 CG ARG A 9 -0.529 8.254 -2.948 1.00 1.00 C ATOM 139 CD ARG A 9 0.606 7.280 -3.315 1.00 1.00 C ATOM 140 NE ARG A 9 1.664 8.048 -4.034 1.00 1.00 N ATOM 141 CZ ARG A 9 2.081 7.642 -5.201 1.00 1.00 C ATOM 142 NH1 ARG A 9 3.043 6.762 -5.249 1.00 1.00 N ATOM 143 NH2 ARG A 9 1.525 8.126 -6.277 1.00 1.00 N ATOM 0 H ARG A 9 0.963 7.274 -0.800 1.00 1.00 H new ATOM 0 HA ARG A 9 -1.645 8.511 -0.016 1.00 1.00 H new ATOM 0 HB2 ARG A 9 -1.586 6.507 -2.228 1.00 1.00 H new ATOM 0 HB3 ARG A 9 -2.502 7.996 -2.096 1.00 1.00 H new ATOM 0 HG2 ARG A 9 -1.059 8.567 -3.848 1.00 1.00 H new ATOM 0 HG3 ARG A 9 -0.116 9.154 -2.492 1.00 1.00 H new ATOM 0 HD2 ARG A 9 1.016 6.818 -2.417 1.00 1.00 H new ATOM 0 HD3 ARG A 9 0.227 6.474 -3.944 1.00 1.00 H new ATOM 0 HE ARG A 9 2.060 8.889 -3.614 1.00 1.00 H new ATOM 0 HH11 ARG A 9 3.452 6.406 -4.385 1.00 1.00 H new ATOM 0 HH12 ARG A 9 3.386 6.430 -6.150 1.00 1.00 H new ATOM 0 HH21 ARG A 9 0.775 8.813 -6.199 1.00 1.00 H new ATOM 0 HH22 ARG A 9 1.841 7.818 -7.197 1.00 1.00 H new ATOM 157 N SER A 10 -2.617 6.216 0.689 1.00 1.00 N ATOM 158 CA SER A 10 -3.086 4.969 1.392 1.00 1.00 C ATOM 159 C SER A 10 -2.297 3.686 1.068 1.00 1.00 C ATOM 160 O SER A 10 -1.754 3.085 1.978 1.00 1.00 O ATOM 161 CB SER A 10 -4.579 4.718 1.070 1.00 1.00 C ATOM 162 OG SER A 10 -5.271 5.807 1.671 1.00 1.00 O ATOM 0 H SER A 10 -3.330 6.942 0.617 1.00 1.00 H new ATOM 0 HA SER A 10 -2.917 5.169 2.450 1.00 1.00 H new ATOM 0 HB2 SER A 10 -4.751 4.686 -0.006 1.00 1.00 H new ATOM 0 HB3 SER A 10 -4.916 3.764 1.475 1.00 1.00 H new ATOM 0 HG SER A 10 -6.232 5.715 1.505 1.00 1.00 H new ATOM 168 N PRO A 11 -2.243 3.282 -0.176 1.00 1.00 N ATOM 169 CA PRO A 11 -1.401 2.134 -0.579 1.00 1.00 C ATOM 170 C PRO A 11 0.098 2.396 -0.410 1.00 1.00 C ATOM 171 O PRO A 11 0.629 2.150 0.648 1.00 1.00 O ATOM 172 CB PRO A 11 -1.829 1.868 -2.034 1.00 1.00 C ATOM 173 CG PRO A 11 -2.179 3.291 -2.539 1.00 1.00 C ATOM 174 CD PRO A 11 -2.963 3.853 -1.355 1.00 1.00 C ATOM 0 HA PRO A 11 -1.550 1.260 0.055 1.00 1.00 H new ATOM 0 HB2 PRO A 11 -1.028 1.415 -2.618 1.00 1.00 H new ATOM 0 HB3 PRO A 11 -2.684 1.195 -2.090 1.00 1.00 H new ATOM 0 HG2 PRO A 11 -1.288 3.879 -2.756 1.00 1.00 H new ATOM 0 HG3 PRO A 11 -2.775 3.267 -3.451 1.00 1.00 H new ATOM 0 HD2 PRO A 11 -2.954 4.943 -1.345 1.00 1.00 H new ATOM 0 HD3 PRO A 11 -4.008 3.544 -1.379 1.00 1.00 H new ATOM 182 N ASP A 12 0.713 2.890 -1.456 1.00 1.00 N ATOM 183 CA ASP A 12 2.178 3.210 -1.505 1.00 1.00 C ATOM 184 C ASP A 12 2.969 2.085 -0.789 1.00 1.00 C ATOM 185 O ASP A 12 4.016 2.280 -0.207 1.00 1.00 O ATOM 186 CB ASP A 12 2.352 4.590 -0.824 1.00 1.00 C ATOM 187 CG ASP A 12 3.662 5.276 -1.270 1.00 1.00 C ATOM 188 OD1 ASP A 12 4.717 4.782 -0.912 1.00 1.00 O ATOM 189 OD2 ASP A 12 3.530 6.274 -1.957 1.00 1.00 O ATOM 0 H ASP A 12 0.229 3.096 -2.330 1.00 1.00 H new ATOM 0 HA ASP A 12 2.564 3.262 -2.523 1.00 1.00 H new ATOM 0 HB2 ASP A 12 1.503 5.228 -1.069 1.00 1.00 H new ATOM 0 HB3 ASP A 12 2.355 4.466 0.259 1.00 1.00 H new ATOM 194 N CYS A 13 2.381 0.923 -0.892 1.00 1.00 N ATOM 195 CA CYS A 13 2.931 -0.321 -0.294 1.00 1.00 C ATOM 196 C CYS A 13 2.230 -1.591 -0.812 1.00 1.00 C ATOM 197 O CYS A 13 2.827 -2.645 -0.776 1.00 1.00 O ATOM 198 CB CYS A 13 2.776 -0.277 1.205 1.00 1.00 C ATOM 199 SG CYS A 13 3.574 -1.645 2.083 1.00 1.00 S ATOM 0 H CYS A 13 1.502 0.785 -1.390 1.00 1.00 H new ATOM 0 HA CYS A 13 3.981 -0.368 -0.583 1.00 1.00 H new ATOM 0 HB2 CYS A 13 3.187 0.663 1.573 1.00 1.00 H new ATOM 0 HB3 CYS A 13 1.713 -0.277 1.448 1.00 1.00 H new ATOM 204 N TYR A 14 1.000 -1.474 -1.264 1.00 1.00 N ATOM 205 CA TYR A 14 0.209 -2.639 -1.796 1.00 1.00 C ATOM 206 C TYR A 14 1.075 -3.584 -2.611 1.00 1.00 C ATOM 207 O TYR A 14 1.186 -4.745 -2.278 1.00 1.00 O ATOM 208 CB TYR A 14 -0.930 -2.066 -2.656 1.00 1.00 C ATOM 209 CG TYR A 14 -2.171 -1.683 -1.813 1.00 1.00 C ATOM 210 CD1 TYR A 14 -2.057 -1.047 -0.596 1.00 1.00 C ATOM 211 CD2 TYR A 14 -3.434 -1.981 -2.288 1.00 1.00 C ATOM 212 CE1 TYR A 14 -3.181 -0.715 0.122 1.00 1.00 C ATOM 213 CE2 TYR A 14 -4.560 -1.649 -1.563 1.00 1.00 C ATOM 214 CZ TYR A 14 -4.439 -1.012 -0.347 1.00 1.00 C ATOM 215 OH TYR A 14 -5.557 -0.675 0.380 1.00 1.00 O ATOM 0 H TYR A 14 0.494 -0.589 -1.287 1.00 1.00 H new ATOM 0 HA TYR A 14 -0.188 -3.225 -0.967 1.00 1.00 H new ATOM 0 HB2 TYR A 14 -0.571 -1.186 -3.190 1.00 1.00 H new ATOM 0 HB3 TYR A 14 -1.218 -2.800 -3.409 1.00 1.00 H new ATOM 0 HD1 TYR A 14 -1.079 -0.808 -0.204 1.00 1.00 H new ATOM 0 HD2 TYR A 14 -3.541 -2.480 -3.240 1.00 1.00 H new ATOM 0 HE1 TYR A 14 -3.074 -0.212 1.072 1.00 1.00 H new ATOM 0 HE2 TYR A 14 -5.539 -1.889 -1.950 1.00 1.00 H new ATOM 0 HH TYR A 14 -6.360 -0.960 -0.104 1.00 1.00 H new ATOM 225 N SER A 15 1.648 -3.047 -3.648 1.00 1.00 N ATOM 226 CA SER A 15 2.539 -3.853 -4.543 1.00 1.00 C ATOM 227 C SER A 15 3.579 -4.655 -3.741 1.00 1.00 C ATOM 228 O SER A 15 3.869 -5.788 -4.067 1.00 1.00 O ATOM 229 CB SER A 15 3.246 -2.894 -5.522 1.00 1.00 C ATOM 230 OG SER A 15 3.941 -1.978 -4.686 1.00 1.00 O ATOM 0 H SER A 15 1.539 -2.071 -3.923 1.00 1.00 H new ATOM 0 HA SER A 15 1.930 -4.574 -5.089 1.00 1.00 H new ATOM 0 HB2 SER A 15 3.931 -3.431 -6.178 1.00 1.00 H new ATOM 0 HB3 SER A 15 2.528 -2.381 -6.162 1.00 1.00 H new ATOM 0 HG SER A 15 4.423 -1.329 -5.241 1.00 1.00 H new ATOM 236 N ALA A 16 4.107 -4.029 -2.718 1.00 1.00 N ATOM 237 CA ALA A 16 5.128 -4.697 -1.854 1.00 1.00 C ATOM 238 C ALA A 16 4.487 -5.808 -1.022 1.00 1.00 C ATOM 239 O ALA A 16 4.976 -6.918 -1.012 1.00 1.00 O ATOM 240 CB ALA A 16 5.776 -3.651 -0.924 1.00 1.00 C ATOM 0 H ALA A 16 3.872 -3.075 -2.443 1.00 1.00 H new ATOM 0 HA ALA A 16 5.892 -5.143 -2.491 1.00 1.00 H new ATOM 0 HB1 ALA A 16 6.521 -4.137 -0.293 1.00 1.00 H new ATOM 0 HB2 ALA A 16 6.257 -2.879 -1.524 1.00 1.00 H new ATOM 0 HB3 ALA A 16 5.009 -3.198 -0.296 1.00 1.00 H new ATOM 246 N CYS A 17 3.409 -5.481 -0.356 1.00 1.00 N ATOM 247 CA CYS A 17 2.700 -6.494 0.488 1.00 1.00 C ATOM 248 C CYS A 17 2.252 -7.645 -0.409 1.00 1.00 C ATOM 249 O CYS A 17 2.142 -8.769 0.020 1.00 1.00 O ATOM 250 CB CYS A 17 1.447 -5.900 1.170 1.00 1.00 C ATOM 251 SG CYS A 17 0.860 -6.838 2.607 1.00 1.00 S ATOM 0 H CYS A 17 2.987 -4.553 -0.360 1.00 1.00 H new ATOM 0 HA CYS A 17 3.389 -6.829 1.263 1.00 1.00 H new ATOM 0 HB2 CYS A 17 1.668 -4.880 1.483 1.00 1.00 H new ATOM 0 HB3 CYS A 17 0.643 -5.841 0.437 1.00 1.00 H new ATOM 256 N LYS A 18 1.982 -7.332 -1.650 1.00 1.00 N ATOM 257 CA LYS A 18 1.556 -8.370 -2.612 1.00 1.00 C ATOM 258 C LYS A 18 2.768 -9.262 -2.910 1.00 1.00 C ATOM 259 O LYS A 18 2.711 -10.474 -2.857 1.00 1.00 O ATOM 260 CB LYS A 18 1.069 -7.684 -3.891 1.00 1.00 C ATOM 261 CG LYS A 18 0.448 -8.719 -4.854 1.00 1.00 C ATOM 262 CD LYS A 18 -0.040 -8.038 -6.157 1.00 1.00 C ATOM 263 CE LYS A 18 1.112 -7.355 -6.920 1.00 1.00 C ATOM 264 NZ LYS A 18 2.189 -8.340 -7.233 1.00 1.00 N ATOM 0 H LYS A 18 2.042 -6.389 -2.034 1.00 1.00 H new ATOM 0 HA LYS A 18 0.745 -8.977 -2.208 1.00 1.00 H new ATOM 0 HB2 LYS A 18 0.332 -6.920 -3.643 1.00 1.00 H new ATOM 0 HB3 LYS A 18 1.902 -7.177 -4.379 1.00 1.00 H new ATOM 0 HG2 LYS A 18 1.184 -9.486 -5.094 1.00 1.00 H new ATOM 0 HG3 LYS A 18 -0.388 -9.220 -4.366 1.00 1.00 H new ATOM 0 HD2 LYS A 18 -0.510 -8.782 -6.800 1.00 1.00 H new ATOM 0 HD3 LYS A 18 -0.803 -7.298 -5.915 1.00 1.00 H new ATOM 0 HE2 LYS A 18 0.734 -6.915 -7.843 1.00 1.00 H new ATOM 0 HE3 LYS A 18 1.519 -6.540 -6.322 1.00 1.00 H new ATOM 0 HZ1 LYS A 18 2.864 -7.916 -7.901 1.00 1.00 H new ATOM 0 HZ2 LYS A 18 2.686 -8.601 -6.358 1.00 1.00 H new ATOM 0 HZ3 LYS A 18 1.768 -9.191 -7.659 1.00 1.00 H new ATOM 278 N LYS A 19 3.836 -8.585 -3.225 1.00 1.00 N ATOM 279 CA LYS A 19 5.134 -9.233 -3.557 1.00 1.00 C ATOM 280 C LYS A 19 5.819 -9.882 -2.330 1.00 1.00 C ATOM 281 O LYS A 19 6.727 -10.675 -2.491 1.00 1.00 O ATOM 282 CB LYS A 19 6.006 -8.132 -4.192 1.00 1.00 C ATOM 283 CG LYS A 19 7.326 -8.723 -4.698 1.00 1.00 C ATOM 284 CD LYS A 19 8.131 -7.715 -5.570 1.00 1.00 C ATOM 285 CE LYS A 19 8.622 -6.488 -4.761 1.00 1.00 C ATOM 286 NZ LYS A 19 7.492 -5.581 -4.412 1.00 1.00 N ATOM 0 H LYS A 19 3.861 -7.566 -3.267 1.00 1.00 H new ATOM 0 HA LYS A 19 4.979 -10.065 -4.244 1.00 1.00 H new ATOM 0 HB2 LYS A 19 5.469 -7.665 -5.017 1.00 1.00 H new ATOM 0 HB3 LYS A 19 6.207 -7.350 -3.459 1.00 1.00 H new ATOM 0 HG2 LYS A 19 7.934 -9.029 -3.847 1.00 1.00 H new ATOM 0 HG3 LYS A 19 7.119 -9.620 -5.282 1.00 1.00 H new ATOM 0 HD2 LYS A 19 8.989 -8.224 -6.008 1.00 1.00 H new ATOM 0 HD3 LYS A 19 7.506 -7.375 -6.396 1.00 1.00 H new ATOM 0 HE2 LYS A 19 9.115 -6.825 -3.849 1.00 1.00 H new ATOM 0 HE3 LYS A 19 9.364 -5.940 -5.342 1.00 1.00 H new ATOM 0 HZ1 LYS A 19 7.723 -4.610 -4.706 1.00 1.00 H new ATOM 0 HZ2 LYS A 19 6.630 -5.895 -4.902 1.00 1.00 H new ATOM 0 HZ3 LYS A 19 7.333 -5.603 -3.384 1.00 1.00 H new ATOM 300 N LEU A 20 5.367 -9.534 -1.150 1.00 1.00 N ATOM 301 CA LEU A 20 5.954 -10.091 0.110 1.00 1.00 C ATOM 302 C LEU A 20 5.039 -11.087 0.833 1.00 1.00 C ATOM 303 O LEU A 20 5.483 -12.120 1.291 1.00 1.00 O ATOM 304 CB LEU A 20 6.264 -8.917 1.049 1.00 1.00 C ATOM 305 CG LEU A 20 7.404 -8.019 0.478 1.00 1.00 C ATOM 306 CD1 LEU A 20 7.499 -6.739 1.330 1.00 1.00 C ATOM 307 CD2 LEU A 20 8.758 -8.757 0.544 1.00 1.00 C ATOM 0 H LEU A 20 4.602 -8.875 -1.004 1.00 1.00 H new ATOM 0 HA LEU A 20 6.851 -10.646 -0.166 1.00 1.00 H new ATOM 0 HB2 LEU A 20 5.365 -8.318 1.195 1.00 1.00 H new ATOM 0 HB3 LEU A 20 6.555 -9.299 2.028 1.00 1.00 H new ATOM 0 HG LEU A 20 7.179 -7.778 -0.561 1.00 1.00 H new ATOM 0 HD11 LEU A 20 8.293 -6.101 0.941 1.00 1.00 H new ATOM 0 HD12 LEU A 20 6.551 -6.203 1.289 1.00 1.00 H new ATOM 0 HD13 LEU A 20 7.721 -7.005 2.363 1.00 1.00 H new ATOM 0 HD21 LEU A 20 9.542 -8.116 0.141 1.00 1.00 H new ATOM 0 HD22 LEU A 20 8.988 -9.004 1.581 1.00 1.00 H new ATOM 0 HD23 LEU A 20 8.702 -9.673 -0.043 1.00 1.00 H new ATOM 319 N VAL A 21 3.787 -10.729 0.902 1.00 1.00 N ATOM 320 CA VAL A 21 2.748 -11.572 1.576 1.00 1.00 C ATOM 321 C VAL A 21 1.927 -12.334 0.528 1.00 1.00 C ATOM 322 O VAL A 21 1.535 -13.457 0.778 1.00 1.00 O ATOM 323 CB VAL A 21 1.816 -10.655 2.425 1.00 1.00 C ATOM 324 CG1 VAL A 21 0.830 -11.512 3.251 1.00 1.00 C ATOM 325 CG2 VAL A 21 2.658 -9.782 3.387 1.00 1.00 C ATOM 0 H VAL A 21 3.426 -9.860 0.508 1.00 1.00 H new ATOM 0 HA VAL A 21 3.235 -12.297 2.228 1.00 1.00 H new ATOM 0 HB VAL A 21 1.256 -10.012 1.746 1.00 1.00 H new ATOM 0 HG11 VAL A 21 0.185 -10.859 3.839 1.00 1.00 H new ATOM 0 HG12 VAL A 21 0.220 -12.115 2.578 1.00 1.00 H new ATOM 0 HG13 VAL A 21 1.389 -12.167 3.919 1.00 1.00 H new ATOM 0 HG21 VAL A 21 1.996 -9.146 3.975 1.00 1.00 H new ATOM 0 HG22 VAL A 21 3.230 -10.425 4.055 1.00 1.00 H new ATOM 0 HG23 VAL A 21 3.341 -9.159 2.809 1.00 1.00 H new ATOM 335 N GLY A 22 1.693 -11.716 -0.598 1.00 1.00 N ATOM 336 CA GLY A 22 0.906 -12.373 -1.675 1.00 1.00 C ATOM 337 C GLY A 22 -0.194 -11.495 -2.268 1.00 1.00 C ATOM 338 O GLY A 22 -0.493 -11.627 -3.439 1.00 1.00 O ATOM 0 H GLY A 22 2.018 -10.774 -0.818 1.00 1.00 H new ATOM 0 HA2 GLY A 22 1.584 -12.675 -2.473 1.00 1.00 H new ATOM 0 HA3 GLY A 22 0.455 -13.283 -1.278 1.00 1.00 H new ATOM 342 N LYS A 23 -0.771 -10.633 -1.465 1.00 1.00 N ATOM 343 CA LYS A 23 -1.871 -9.742 -1.973 1.00 1.00 C ATOM 344 C LYS A 23 -1.617 -8.243 -1.728 1.00 1.00 C ATOM 345 O LYS A 23 -0.919 -7.860 -0.808 1.00 1.00 O ATOM 346 CB LYS A 23 -3.178 -10.219 -1.294 1.00 1.00 C ATOM 347 CG LYS A 23 -3.119 -10.071 0.242 1.00 1.00 C ATOM 348 CD LYS A 23 -4.182 -10.980 0.918 1.00 1.00 C ATOM 349 CE LYS A 23 -5.611 -10.727 0.379 1.00 1.00 C ATOM 350 NZ LYS A 23 -6.014 -9.315 0.610 1.00 1.00 N ATOM 0 H LYS A 23 -0.531 -10.506 -0.482 1.00 1.00 H new ATOM 0 HA LYS A 23 -1.931 -9.827 -3.058 1.00 1.00 H new ATOM 0 HB2 LYS A 23 -4.019 -9.644 -1.682 1.00 1.00 H new ATOM 0 HB3 LYS A 23 -3.360 -11.262 -1.551 1.00 1.00 H new ATOM 0 HG2 LYS A 23 -2.124 -10.336 0.601 1.00 1.00 H new ATOM 0 HG3 LYS A 23 -3.292 -9.031 0.520 1.00 1.00 H new ATOM 0 HD2 LYS A 23 -3.917 -12.025 0.757 1.00 1.00 H new ATOM 0 HD3 LYS A 23 -4.168 -10.810 1.995 1.00 1.00 H new ATOM 0 HE2 LYS A 23 -5.649 -10.952 -0.687 1.00 1.00 H new ATOM 0 HE3 LYS A 23 -6.315 -11.397 0.872 1.00 1.00 H new ATOM 0 HZ1 LYS A 23 -7.037 -9.215 0.449 1.00 1.00 H new ATOM 0 HZ2 LYS A 23 -5.790 -9.046 1.589 1.00 1.00 H new ATOM 0 HZ3 LYS A 23 -5.498 -8.695 -0.047 1.00 1.00 H new ATOM 364 N ALA A 24 -2.216 -7.457 -2.589 1.00 1.00 N ATOM 365 CA ALA A 24 -2.109 -5.964 -2.552 1.00 1.00 C ATOM 366 C ALA A 24 -2.857 -5.323 -1.370 1.00 1.00 C ATOM 367 O ALA A 24 -3.913 -4.743 -1.526 1.00 1.00 O ATOM 368 CB ALA A 24 -2.646 -5.433 -3.897 1.00 1.00 C ATOM 0 H ALA A 24 -2.800 -7.806 -3.349 1.00 1.00 H new ATOM 0 HA ALA A 24 -1.064 -5.691 -2.404 1.00 1.00 H new ATOM 0 HB1 ALA A 24 -2.585 -4.345 -3.909 1.00 1.00 H new ATOM 0 HB2 ALA A 24 -2.049 -5.839 -4.713 1.00 1.00 H new ATOM 0 HB3 ALA A 24 -3.685 -5.739 -4.020 1.00 1.00 H new ATOM 374 N THR A 25 -2.270 -5.465 -0.210 1.00 1.00 N ATOM 375 CA THR A 25 -2.823 -4.923 1.044 1.00 1.00 C ATOM 376 C THR A 25 -1.849 -3.939 1.704 1.00 1.00 C ATOM 377 O THR A 25 -0.785 -3.662 1.188 1.00 1.00 O ATOM 378 CB THR A 25 -3.092 -6.116 1.948 1.00 1.00 C ATOM 379 OG1 THR A 25 -2.102 -7.098 1.667 1.00 1.00 O ATOM 380 CG2 THR A 25 -4.434 -6.767 1.649 1.00 1.00 C ATOM 0 H THR A 25 -1.387 -5.961 -0.088 1.00 1.00 H new ATOM 0 HA THR A 25 -3.738 -4.362 0.853 1.00 1.00 H new ATOM 0 HB THR A 25 -3.082 -5.767 2.981 1.00 1.00 H new ATOM 0 HG1 THR A 25 -1.301 -6.917 2.201 1.00 1.00 H new ATOM 0 HG21 THR A 25 -4.584 -7.614 2.318 1.00 1.00 H new ATOM 0 HG22 THR A 25 -5.232 -6.040 1.799 1.00 1.00 H new ATOM 0 HG23 THR A 25 -4.448 -7.114 0.616 1.00 1.00 H new ATOM 388 N GLY A 26 -2.267 -3.448 2.843 1.00 1.00 N ATOM 389 CA GLY A 26 -1.448 -2.479 3.629 1.00 1.00 C ATOM 390 C GLY A 26 -2.153 -1.162 3.880 1.00 1.00 C ATOM 391 O GLY A 26 -3.130 -0.831 3.236 1.00 1.00 O ATOM 0 H GLY A 26 -3.163 -3.685 3.270 1.00 1.00 H new ATOM 0 HA2 GLY A 26 -1.184 -2.930 4.586 1.00 1.00 H new ATOM 0 HA3 GLY A 26 -0.515 -2.288 3.098 1.00 1.00 H new ATOM 395 N LYS A 27 -1.615 -0.454 4.837 1.00 1.00 N ATOM 396 CA LYS A 27 -2.169 0.863 5.212 1.00 1.00 C ATOM 397 C LYS A 27 -1.009 1.867 5.286 1.00 1.00 C ATOM 398 O LYS A 27 0.142 1.497 5.310 1.00 1.00 O ATOM 399 CB LYS A 27 -2.892 0.700 6.577 1.00 1.00 C ATOM 400 CG LYS A 27 -3.583 2.011 7.061 1.00 1.00 C ATOM 401 CD LYS A 27 -4.605 2.565 6.025 1.00 1.00 C ATOM 402 CE LYS A 27 -5.729 1.549 5.744 1.00 1.00 C ATOM 403 NZ LYS A 27 -6.692 2.120 4.763 1.00 1.00 N ATOM 0 H LYS A 27 -0.801 -0.745 5.379 1.00 1.00 H new ATOM 0 HA LYS A 27 -2.889 1.234 4.483 1.00 1.00 H new ATOM 0 HB2 LYS A 27 -3.640 -0.089 6.494 1.00 1.00 H new ATOM 0 HB3 LYS A 27 -2.171 0.378 7.328 1.00 1.00 H new ATOM 0 HG2 LYS A 27 -4.094 1.821 8.005 1.00 1.00 H new ATOM 0 HG3 LYS A 27 -2.823 2.767 7.257 1.00 1.00 H new ATOM 0 HD2 LYS A 27 -5.037 3.493 6.399 1.00 1.00 H new ATOM 0 HD3 LYS A 27 -4.089 2.805 5.095 1.00 1.00 H new ATOM 0 HE2 LYS A 27 -5.306 0.623 5.355 1.00 1.00 H new ATOM 0 HE3 LYS A 27 -6.245 1.299 6.671 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 -7.448 1.431 4.577 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 -7.106 2.992 5.150 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -6.196 2.337 3.875 1.00 1.00 H new ATOM 417 N CYS A 28 -1.398 3.114 5.326 1.00 1.00 N ATOM 418 CA CYS A 28 -0.446 4.258 5.400 1.00 1.00 C ATOM 419 C CYS A 28 -0.528 4.680 6.849 1.00 1.00 C ATOM 420 O CYS A 28 -1.374 5.439 7.283 1.00 1.00 O ATOM 421 CB CYS A 28 -0.939 5.316 4.481 1.00 1.00 C ATOM 422 SG CYS A 28 0.088 6.754 4.122 1.00 1.00 S ATOM 0 H CYS A 28 -2.378 3.395 5.310 1.00 1.00 H new ATOM 0 HA CYS A 28 0.580 4.034 5.109 1.00 1.00 H new ATOM 0 HB2 CYS A 28 -1.168 4.837 3.529 1.00 1.00 H new ATOM 0 HB3 CYS A 28 -1.881 5.684 4.888 1.00 1.00 H new ATOM 427 N THR A 29 0.406 4.113 7.525 1.00 1.00 N ATOM 428 CA THR A 29 0.558 4.337 8.995 1.00 1.00 C ATOM 429 C THR A 29 1.830 5.094 9.339 1.00 1.00 C ATOM 430 O THR A 29 2.937 4.628 9.158 1.00 1.00 O ATOM 431 CB THR A 29 0.570 2.999 9.657 1.00 1.00 C ATOM 432 OG1 THR A 29 -0.651 2.399 9.263 1.00 1.00 O ATOM 433 CG2 THR A 29 0.534 3.070 11.183 1.00 1.00 C ATOM 0 H THR A 29 1.098 3.482 7.121 1.00 1.00 H new ATOM 0 HA THR A 29 -0.273 4.949 9.346 1.00 1.00 H new ATOM 0 HB THR A 29 1.480 2.470 9.375 1.00 1.00 H new ATOM 0 HG1 THR A 29 -1.037 1.914 10.022 1.00 1.00 H new ATOM 0 HG21 THR A 29 0.545 2.061 11.595 1.00 1.00 H new ATOM 0 HG22 THR A 29 1.405 3.618 11.542 1.00 1.00 H new ATOM 0 HG23 THR A 29 -0.374 3.582 11.502 1.00 1.00 H new ATOM 441 N ASN A 30 1.566 6.257 9.856 1.00 1.00 N ATOM 442 CA ASN A 30 2.612 7.237 10.293 1.00 1.00 C ATOM 443 C ASN A 30 3.650 7.393 9.160 1.00 1.00 C ATOM 444 O ASN A 30 4.843 7.470 9.376 1.00 1.00 O ATOM 445 CB ASN A 30 3.242 6.680 11.593 1.00 1.00 C ATOM 446 CG ASN A 30 3.980 7.779 12.364 1.00 1.00 C ATOM 447 OD1 ASN A 30 4.940 8.367 11.905 1.00 1.00 O ATOM 448 ND2 ASN A 30 3.547 8.084 13.556 1.00 1.00 N ATOM 0 H ASN A 30 0.614 6.591 10.004 1.00 1.00 H new ATOM 0 HA ASN A 30 2.199 8.226 10.494 1.00 1.00 H new ATOM 0 HB2 ASN A 30 2.463 6.250 12.223 1.00 1.00 H new ATOM 0 HB3 ASN A 30 3.935 5.875 11.349 1.00 1.00 H new ATOM 0 HD21 ASN A 30 4.013 8.812 14.097 1.00 1.00 H new ATOM 0 HD22 ASN A 30 2.742 7.594 13.947 1.00 1.00 H new ATOM 455 N GLY A 31 3.113 7.442 7.967 1.00 1.00 N ATOM 456 CA GLY A 31 3.920 7.584 6.732 1.00 1.00 C ATOM 457 C GLY A 31 4.842 6.384 6.495 1.00 1.00 C ATOM 458 O GLY A 31 5.882 6.520 5.888 1.00 1.00 O ATOM 0 H GLY A 31 2.108 7.387 7.800 1.00 1.00 H new ATOM 0 HA2 GLY A 31 3.254 7.701 5.877 1.00 1.00 H new ATOM 0 HA3 GLY A 31 4.519 8.492 6.795 1.00 1.00 H new ATOM 462 N ARG A 32 4.411 5.257 6.989 1.00 1.00 N ATOM 463 CA ARG A 32 5.158 3.960 6.870 1.00 1.00 C ATOM 464 C ARG A 32 4.115 2.898 6.537 1.00 1.00 C ATOM 465 O ARG A 32 2.947 3.074 6.815 1.00 1.00 O ATOM 466 CB ARG A 32 5.818 3.544 8.192 1.00 1.00 C ATOM 467 CG ARG A 32 6.683 4.676 8.793 1.00 1.00 C ATOM 468 CD ARG A 32 7.912 4.952 7.921 1.00 1.00 C ATOM 469 NE ARG A 32 8.779 3.738 7.966 1.00 1.00 N ATOM 470 CZ ARG A 32 10.017 3.819 8.370 1.00 1.00 C ATOM 471 NH1 ARG A 32 10.262 4.137 9.612 1.00 1.00 N ATOM 472 NH2 ARG A 32 10.966 3.573 7.515 1.00 1.00 N ATOM 0 H ARG A 32 3.530 5.174 7.495 1.00 1.00 H new ATOM 0 HA ARG A 32 5.940 4.068 6.118 1.00 1.00 H new ATOM 0 HB2 ARG A 32 5.047 3.259 8.908 1.00 1.00 H new ATOM 0 HB3 ARG A 32 6.439 2.664 8.025 1.00 1.00 H new ATOM 0 HG2 ARG A 32 6.087 5.584 8.885 1.00 1.00 H new ATOM 0 HG3 ARG A 32 7.001 4.400 9.799 1.00 1.00 H new ATOM 0 HD2 ARG A 32 7.613 5.171 6.896 1.00 1.00 H new ATOM 0 HD3 ARG A 32 8.454 5.824 8.288 1.00 1.00 H new ATOM 0 HE ARG A 32 8.400 2.836 7.678 1.00 1.00 H new ATOM 0 HH11 ARG A 32 9.490 4.319 10.254 1.00 1.00 H new ATOM 0 HH12 ARG A 32 11.225 4.204 9.941 1.00 1.00 H new ATOM 0 HH21 ARG A 32 10.734 3.324 6.554 1.00 1.00 H new ATOM 0 HH22 ARG A 32 11.942 3.630 7.806 1.00 1.00 H new ATOM 486 N CYS A 33 4.554 1.820 5.949 1.00 1.00 N ATOM 487 CA CYS A 33 3.574 0.750 5.603 1.00 1.00 C ATOM 488 C CYS A 33 3.066 -0.027 6.799 1.00 1.00 C ATOM 489 O CYS A 33 3.823 -0.326 7.701 1.00 1.00 O ATOM 490 CB CYS A 33 4.155 -0.289 4.692 1.00 1.00 C ATOM 491 SG CYS A 33 2.990 -1.486 4.007 1.00 1.00 S ATOM 0 H CYS A 33 5.525 1.634 5.697 1.00 1.00 H new ATOM 0 HA CYS A 33 2.765 1.308 5.131 1.00 1.00 H new ATOM 0 HB2 CYS A 33 4.651 0.219 3.865 1.00 1.00 H new ATOM 0 HB3 CYS A 33 4.924 -0.834 5.239 1.00 1.00 H new ATOM 496 N ASP A 34 1.801 -0.324 6.748 1.00 1.00 N ATOM 497 CA ASP A 34 1.147 -1.108 7.827 1.00 1.00 C ATOM 498 C ASP A 34 0.251 -2.172 7.182 1.00 1.00 C ATOM 499 O ASP A 34 -0.918 -1.940 6.978 1.00 1.00 O ATOM 500 CB ASP A 34 0.357 -0.146 8.693 1.00 1.00 C ATOM 501 CG ASP A 34 -0.448 -0.897 9.762 1.00 1.00 C ATOM 502 OD1 ASP A 34 0.180 -1.553 10.572 1.00 1.00 O ATOM 503 OD2 ASP A 34 -1.655 -0.766 9.707 1.00 1.00 O ATOM 0 H ASP A 34 1.180 -0.050 5.987 1.00 1.00 H new ATOM 0 HA ASP A 34 1.874 -1.620 8.457 1.00 1.00 H new ATOM 0 HB2 ASP A 34 1.037 0.558 9.173 1.00 1.00 H new ATOM 0 HB3 ASP A 34 -0.319 0.439 8.069 1.00 1.00 H new ATOM 508 N CYS A 35 0.836 -3.306 6.872 1.00 1.00 N ATOM 509 CA CYS A 35 0.065 -4.423 6.233 1.00 1.00 C ATOM 510 C CYS A 35 0.113 -5.687 7.113 1.00 1.00 C ATOM 511 O CYS A 35 0.469 -5.528 8.266 1.00 1.00 O ATOM 512 CB CYS A 35 0.679 -4.673 4.819 1.00 1.00 C ATOM 513 SG CYS A 35 -0.337 -5.593 3.642 1.00 1.00 S ATOM 514 OXT CYS A 35 -0.211 -6.742 6.597 1.00 1.00 O ATOM 0 H CYS A 35 1.822 -3.507 7.036 1.00 1.00 H new ATOM 0 HA CYS A 35 -0.987 -4.159 6.130 1.00 1.00 H new ATOM 0 HB2 CYS A 35 0.920 -3.706 4.377 1.00 1.00 H new ATOM 0 HB3 CYS A 35 1.620 -5.208 4.947 1.00 1.00 H new