USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 226 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 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -1.91 K(o=-1.9,f=-3.4!) USER MOD Single : A 18 THR OG1 : rot 180:sc= -0.323 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 GLN : amide:sc= -0.466 K(o=-0.47,f=-2!) USER MOD Single : A 27 CYS SG : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=-0.01) USER MOD Single : A 35 ASN : amide:sc= -4.14 K(o=-4.1,f=-14!) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 40 GLN : amide:sc= 0 K(o=0,f=-0.6) USER MOD ----------------------------------------------------------------- ATOM 78 N CYS A 7 3.867 10.142 -10.607 1.00 11.03 N ATOM 79 CA CYS A 7 3.635 11.173 -11.611 1.00 14.01 C ATOM 80 C CYS A 7 2.230 11.054 -12.197 1.00 0.13 C ATOM 81 O CYS A 7 1.402 10.292 -11.700 1.00 53.30 O ATOM 82 CB CYS A 7 4.675 11.071 -12.728 1.00 31.13 C ATOM 83 SG CYS A 7 6.399 11.119 -12.143 1.00 64.43 S ATOM 0 HA CYS A 7 3.727 12.145 -11.126 1.00 14.01 H new ATOM 0 HB2 CYS A 7 4.514 10.143 -13.276 1.00 31.13 H new ATOM 0 HB3 CYS A 7 4.518 11.888 -13.432 1.00 31.13 H new ATOM 88 N SER A 8 1.971 11.814 -13.257 1.00 73.21 N ATOM 89 CA SER A 8 0.667 11.797 -13.908 1.00 52.03 C ATOM 90 C SER A 8 0.628 10.751 -15.018 1.00 32.40 C ATOM 91 O SER A 8 1.533 9.923 -15.141 1.00 12.53 O ATOM 92 CB SER A 8 0.342 13.178 -14.483 1.00 35.14 C ATOM 93 OG SER A 8 -0.700 13.800 -13.751 1.00 64.05 O ATOM 0 H SER A 8 2.647 12.449 -13.682 1.00 73.21 H new ATOM 0 HA SER A 8 -0.082 11.537 -13.160 1.00 52.03 H new ATOM 0 HB2 SER A 8 1.233 13.805 -14.458 1.00 35.14 H new ATOM 0 HB3 SER A 8 0.049 13.081 -15.528 1.00 35.14 H new ATOM 0 HG SER A 8 -0.889 14.681 -14.136 1.00 64.05 H new ATOM 99 N LEU A 9 -0.427 10.793 -15.825 1.00 32.44 N ATOM 100 CA LEU A 9 -0.586 9.848 -16.926 1.00 10.31 C ATOM 101 C LEU A 9 0.467 10.086 -18.004 1.00 12.12 C ATOM 102 O LEU A 9 1.355 9.260 -18.211 1.00 4.45 O ATOM 103 CB LEU A 9 -1.986 9.969 -17.530 1.00 10.43 C ATOM 104 CG LEU A 9 -3.122 10.236 -16.541 1.00 35.04 C ATOM 105 CD1 LEU A 9 -4.472 10.057 -17.219 1.00 13.14 C ATOM 106 CD2 LEU A 9 -3.004 9.319 -15.332 1.00 3.41 C ATOM 0 H LEU A 9 -1.184 11.471 -15.738 1.00 32.44 H new ATOM 0 HA LEU A 9 -0.453 8.841 -16.530 1.00 10.31 H new ATOM 0 HB2 LEU A 9 -1.975 10.773 -18.265 1.00 10.43 H new ATOM 0 HB3 LEU A 9 -2.209 9.048 -18.069 1.00 10.43 H new ATOM 0 HG LEU A 9 -3.044 11.268 -16.198 1.00 35.04 H new ATOM 0 HD11 LEU A 9 -5.269 10.251 -16.501 1.00 13.14 H new ATOM 0 HD12 LEU A 9 -4.556 10.755 -18.052 1.00 13.14 H new ATOM 0 HD13 LEU A 9 -4.560 9.036 -17.591 1.00 13.14 H new ATOM 0 HD21 LEU A 9 -3.820 9.523 -14.639 1.00 3.41 H new ATOM 0 HD22 LEU A 9 -3.055 8.280 -15.657 1.00 3.41 H new ATOM 0 HD23 LEU A 9 -2.052 9.496 -14.832 1.00 3.41 H new ATOM 118 N GLY A 10 0.361 11.222 -18.687 1.00 21.03 N ATOM 119 CA GLY A 10 1.313 11.549 -19.733 1.00 14.32 C ATOM 120 C GLY A 10 2.522 12.294 -19.205 1.00 42.31 C ATOM 121 O GLY A 10 2.950 13.290 -19.789 1.00 2.30 O ATOM 0 H GLY A 10 -0.366 11.921 -18.535 1.00 21.03 H new ATOM 0 HA2 GLY A 10 1.641 10.631 -20.222 1.00 14.32 H new ATOM 0 HA3 GLY A 10 0.819 12.156 -20.492 1.00 14.32 H new ATOM 125 N TYR A 11 3.073 11.813 -18.096 1.00 44.44 N ATOM 126 CA TYR A 11 4.240 12.442 -17.487 1.00 55.34 C ATOM 127 C TYR A 11 5.225 11.393 -16.985 1.00 23.34 C ATOM 128 O TYR A 11 4.831 10.305 -16.564 1.00 62.23 O ATOM 129 CB TYR A 11 3.810 13.349 -16.332 1.00 73.14 C ATOM 130 CG TYR A 11 2.952 14.516 -16.765 1.00 61.23 C ATOM 131 CD1 TYR A 11 1.623 14.331 -17.125 1.00 11.45 C ATOM 132 CD2 TYR A 11 3.471 15.805 -16.816 1.00 34.35 C ATOM 133 CE1 TYR A 11 0.835 15.394 -17.521 1.00 60.22 C ATOM 134 CE2 TYR A 11 2.690 16.874 -17.210 1.00 24.34 C ATOM 135 CZ TYR A 11 1.373 16.663 -17.561 1.00 63.04 C ATOM 136 OH TYR A 11 0.592 17.726 -17.956 1.00 4.41 O ATOM 0 H TYR A 11 2.731 10.990 -17.600 1.00 44.44 H new ATOM 0 HA TYR A 11 4.736 13.044 -18.248 1.00 55.34 H new ATOM 0 HB2 TYR A 11 3.260 12.756 -15.601 1.00 73.14 H new ATOM 0 HB3 TYR A 11 4.699 13.730 -15.830 1.00 73.14 H new ATOM 0 HD1 TYR A 11 1.198 13.338 -17.095 1.00 11.45 H new ATOM 0 HD2 TYR A 11 4.502 15.973 -16.543 1.00 34.35 H new ATOM 0 HE1 TYR A 11 -0.196 15.232 -17.798 1.00 60.22 H new ATOM 0 HE2 TYR A 11 3.108 17.869 -17.243 1.00 24.34 H new ATOM 0 HH TYR A 11 1.122 18.550 -17.928 1.00 4.41 H new ATOM 146 N PHE A 12 6.510 11.728 -17.032 1.00 21.53 N ATOM 147 CA PHE A 12 7.555 10.814 -16.582 1.00 43.24 C ATOM 148 C PHE A 12 8.588 11.546 -15.731 1.00 50.35 C ATOM 149 O PHE A 12 8.802 12.751 -15.869 1.00 31.04 O ATOM 150 CB PHE A 12 8.240 10.159 -17.783 1.00 62.40 C ATOM 151 CG PHE A 12 8.979 11.131 -18.657 1.00 43.23 C ATOM 152 CD1 PHE A 12 8.290 11.999 -19.488 1.00 12.34 C ATOM 153 CD2 PHE A 12 10.364 11.177 -18.647 1.00 4.51 C ATOM 154 CE1 PHE A 12 8.967 12.897 -20.293 1.00 20.51 C ATOM 155 CE2 PHE A 12 11.048 12.072 -19.449 1.00 54.24 C ATOM 156 CZ PHE A 12 10.348 12.933 -20.274 1.00 34.43 C ATOM 0 H PHE A 12 6.853 12.625 -17.377 1.00 21.53 H new ATOM 0 HA PHE A 12 7.089 10.041 -15.971 1.00 43.24 H new ATOM 0 HB2 PHE A 12 8.938 9.402 -17.425 1.00 62.40 H new ATOM 0 HB3 PHE A 12 7.490 9.643 -18.382 1.00 62.40 H new ATOM 0 HD1 PHE A 12 7.210 11.974 -19.508 1.00 12.34 H new ATOM 0 HD2 PHE A 12 10.916 10.506 -18.005 1.00 4.51 H new ATOM 0 HE1 PHE A 12 8.417 13.569 -20.935 1.00 20.51 H new ATOM 0 HE2 PHE A 12 12.128 12.098 -19.431 1.00 54.24 H new ATOM 0 HZ PHE A 12 10.880 13.632 -20.902 1.00 34.43 H new ATOM 166 N PRO A 13 9.244 10.803 -14.828 1.00 43.13 N ATOM 167 CA PRO A 13 10.265 11.359 -13.936 1.00 5.11 C ATOM 168 C PRO A 13 11.537 11.751 -14.682 1.00 34.53 C ATOM 169 O PRO A 13 11.675 11.483 -15.876 1.00 23.14 O ATOM 170 CB PRO A 13 10.549 10.213 -12.962 1.00 52.41 C ATOM 171 CG PRO A 13 10.186 8.979 -13.714 1.00 11.25 C ATOM 172 CD PRO A 13 9.040 9.361 -14.609 1.00 32.14 C ATOM 0 HA PRO A 13 9.926 12.275 -13.451 1.00 5.11 H new ATOM 0 HB2 PRO A 13 11.597 10.200 -12.661 1.00 52.41 H new ATOM 0 HB3 PRO A 13 9.957 10.311 -12.052 1.00 52.41 H new ATOM 0 HG2 PRO A 13 11.032 8.615 -14.297 1.00 11.25 H new ATOM 0 HG3 PRO A 13 9.899 8.177 -13.033 1.00 11.25 H new ATOM 0 HD2 PRO A 13 9.060 8.805 -15.547 1.00 32.14 H new ATOM 0 HD3 PRO A 13 8.078 9.158 -14.139 1.00 32.14 H new ATOM 180 N CYS A 14 12.462 12.386 -13.971 1.00 24.41 N ATOM 181 CA CYS A 14 13.723 12.814 -14.566 1.00 23.30 C ATOM 182 C CYS A 14 14.880 11.951 -14.069 1.00 42.51 C ATOM 183 O CYS A 14 15.417 11.129 -14.808 1.00 22.23 O ATOM 184 CB CYS A 14 13.991 14.284 -14.239 1.00 53.34 C ATOM 185 SG CYS A 14 12.987 15.456 -15.207 1.00 55.42 S ATOM 0 H CYS A 14 12.363 12.616 -12.982 1.00 24.41 H new ATOM 0 HA CYS A 14 13.645 12.697 -15.647 1.00 23.30 H new ATOM 0 HB2 CYS A 14 13.802 14.450 -13.178 1.00 53.34 H new ATOM 0 HB3 CYS A 14 15.046 14.497 -14.412 1.00 53.34 H new ATOM 190 N GLY A 15 15.258 12.148 -12.809 1.00 63.01 N ATOM 191 CA GLY A 15 16.348 11.382 -12.234 1.00 41.23 C ATOM 192 C GLY A 15 16.237 11.256 -10.727 1.00 40.31 C ATOM 193 O GLY A 15 15.234 10.765 -10.211 1.00 61.44 O ATOM 0 H GLY A 15 14.829 12.824 -12.177 1.00 63.01 H new ATOM 0 HA2 GLY A 15 16.363 10.387 -12.679 1.00 41.23 H new ATOM 0 HA3 GLY A 15 17.295 11.858 -12.487 1.00 41.23 H new ATOM 197 N ASN A 16 17.271 11.700 -10.021 1.00 1.23 N ATOM 198 CA ASN A 16 17.286 11.634 -8.563 1.00 71.53 C ATOM 199 C ASN A 16 16.075 12.347 -7.973 1.00 54.44 C ATOM 200 O ASN A 16 15.435 11.846 -7.049 1.00 0.44 O ATOM 201 CB ASN A 16 18.574 12.253 -8.017 1.00 4.23 C ATOM 202 CG ASN A 16 18.684 13.732 -8.335 1.00 42.25 C ATOM 203 OD1 ASN A 16 18.330 14.582 -7.518 1.00 62.15 O ATOM 204 ND2 ASN A 16 19.176 14.046 -9.528 1.00 22.32 N ATOM 0 H ASN A 16 18.109 12.109 -10.434 1.00 1.23 H new ATOM 0 HA ASN A 16 17.244 10.585 -8.271 1.00 71.53 H new ATOM 0 HB2 ASN A 16 18.612 12.112 -6.937 1.00 4.23 H new ATOM 0 HB3 ASN A 16 19.432 11.729 -8.437 1.00 4.23 H new ATOM 0 HD21 ASN A 16 19.273 15.025 -9.798 1.00 22.32 H new ATOM 0 HD22 ASN A 16 19.457 13.308 -10.174 1.00 22.32 H new ATOM 211 N ILE A 17 15.764 13.521 -8.515 1.00 20.53 N ATOM 212 CA ILE A 17 14.629 14.303 -8.044 1.00 14.51 C ATOM 213 C ILE A 17 13.310 13.695 -8.511 1.00 4.33 C ATOM 214 O ILE A 17 12.249 13.978 -7.953 1.00 23.41 O ATOM 215 CB ILE A 17 14.709 15.762 -8.530 1.00 51.51 C ATOM 216 CG1 ILE A 17 16.103 16.334 -8.267 1.00 41.54 C ATOM 217 CG2 ILE A 17 13.645 16.608 -7.845 1.00 3.42 C ATOM 218 CD1 ILE A 17 16.254 17.777 -8.694 1.00 42.01 C ATOM 0 H ILE A 17 16.283 13.950 -9.281 1.00 20.53 H new ATOM 0 HA ILE A 17 14.667 14.289 -6.955 1.00 14.51 H new ATOM 0 HB ILE A 17 14.525 15.782 -9.604 1.00 51.51 H new ATOM 0 HG12 ILE A 17 16.325 16.253 -7.203 1.00 41.54 H new ATOM 0 HG13 ILE A 17 16.841 15.729 -8.794 1.00 41.54 H new ATOM 0 HG21 ILE A 17 13.714 17.637 -8.199 1.00 3.42 H new ATOM 0 HG22 ILE A 17 12.658 16.210 -8.078 1.00 3.42 H new ATOM 0 HG23 ILE A 17 13.800 16.584 -6.766 1.00 3.42 H new ATOM 0 HD11 ILE A 17 17.267 18.116 -8.478 1.00 42.01 H new ATOM 0 HD12 ILE A 17 16.064 17.862 -9.764 1.00 42.01 H new ATOM 0 HD13 ILE A 17 15.540 18.394 -8.149 1.00 42.01 H new ATOM 230 N THR A 18 13.384 12.856 -9.539 1.00 72.42 N ATOM 231 CA THR A 18 12.197 12.206 -10.082 1.00 24.23 C ATOM 232 C THR A 18 11.184 13.234 -10.574 1.00 13.23 C ATOM 233 O THR A 18 9.987 12.954 -10.649 1.00 43.41 O ATOM 234 CB THR A 18 11.524 11.299 -9.034 1.00 30.52 C ATOM 235 OG1 THR A 18 12.416 11.072 -7.938 1.00 21.53 O ATOM 236 CG2 THR A 18 11.121 9.967 -9.651 1.00 4.52 C ATOM 0 H THR A 18 14.253 12.610 -10.013 1.00 72.42 H new ATOM 0 HA THR A 18 12.527 11.595 -10.922 1.00 24.23 H new ATOM 0 HB THR A 18 10.626 11.801 -8.673 1.00 30.52 H new ATOM 0 HG1 THR A 18 11.980 10.496 -7.276 1.00 21.53 H new ATOM 0 HG21 THR A 18 10.648 9.343 -8.893 1.00 4.52 H new ATOM 0 HG22 THR A 18 10.419 10.141 -10.467 1.00 4.52 H new ATOM 0 HG23 THR A 18 12.007 9.461 -10.036 1.00 4.52 H new ATOM 244 N LYS A 19 11.670 14.424 -10.906 1.00 60.54 N ATOM 245 CA LYS A 19 10.808 15.494 -11.394 1.00 3.32 C ATOM 246 C LYS A 19 9.930 15.006 -12.541 1.00 53.55 C ATOM 247 O LYS A 19 10.421 14.707 -13.630 1.00 25.52 O ATOM 248 CB LYS A 19 11.650 16.686 -11.854 1.00 0.54 C ATOM 249 CG LYS A 19 11.016 18.033 -11.549 1.00 24.53 C ATOM 250 CD LYS A 19 11.434 19.088 -12.559 1.00 55.11 C ATOM 251 CE LYS A 19 10.244 19.594 -13.360 1.00 12.32 C ATOM 252 NZ LYS A 19 10.663 20.202 -14.653 1.00 63.53 N1+ ATOM 0 H LYS A 19 12.657 14.673 -10.846 1.00 60.54 H new ATOM 0 HA LYS A 19 10.162 15.808 -10.574 1.00 3.32 H new ATOM 0 HB2 LYS A 19 12.627 16.637 -11.374 1.00 0.54 H new ATOM 0 HB3 LYS A 19 11.819 16.608 -12.928 1.00 0.54 H new ATOM 0 HG2 LYS A 19 9.930 17.934 -11.553 1.00 24.53 H new ATOM 0 HG3 LYS A 19 11.303 18.353 -10.547 1.00 24.53 H new ATOM 0 HD2 LYS A 19 11.907 19.922 -12.041 1.00 55.11 H new ATOM 0 HD3 LYS A 19 12.179 18.670 -13.236 1.00 55.11 H new ATOM 0 HE2 LYS A 19 9.558 18.769 -13.552 1.00 12.32 H new ATOM 0 HE3 LYS A 19 9.698 20.332 -12.772 1.00 12.32 H new ATOM 0 HZ1 LYS A 19 9.823 20.534 -15.169 1.00 63.53 H new ATOM 0 HZ2 LYS A 19 11.297 21.006 -14.469 1.00 63.53 H new ATOM 0 HZ3 LYS A 19 11.162 19.491 -15.225 1.00 63.53 H new ATOM 266 N CYS A 20 8.626 14.930 -12.291 1.00 63.32 N ATOM 267 CA CYS A 20 7.679 14.479 -13.303 1.00 60.32 C ATOM 268 C CYS A 20 7.432 15.569 -14.342 1.00 4.52 C ATOM 269 O CYS A 20 6.981 16.666 -14.009 1.00 51.20 O ATOM 270 CB CYS A 20 6.357 14.073 -12.649 1.00 55.43 C ATOM 271 SG CYS A 20 6.548 12.998 -11.191 1.00 33.14 S ATOM 0 H CYS A 20 8.202 15.175 -11.396 1.00 63.32 H new ATOM 0 HA CYS A 20 8.109 13.613 -13.807 1.00 60.32 H new ATOM 0 HB2 CYS A 20 5.818 14.974 -12.355 1.00 55.43 H new ATOM 0 HB3 CYS A 20 5.741 13.560 -13.387 1.00 55.43 H new ATOM 276 N ILE A 21 7.730 15.260 -15.598 1.00 63.04 N ATOM 277 CA ILE A 21 7.540 16.212 -16.685 1.00 40.44 C ATOM 278 C ILE A 21 6.639 15.634 -17.772 1.00 3.15 C ATOM 279 O ILE A 21 6.476 14.421 -17.896 1.00 63.31 O ATOM 280 CB ILE A 21 8.883 16.626 -17.314 1.00 0.10 C ATOM 281 CG1 ILE A 21 9.799 15.408 -17.460 1.00 5.53 C ATOM 282 CG2 ILE A 21 9.553 17.702 -16.472 1.00 24.52 C ATOM 283 CD1 ILE A 21 10.836 15.560 -18.550 1.00 42.01 C ATOM 0 H ILE A 21 8.104 14.357 -15.889 1.00 63.04 H new ATOM 0 HA ILE A 21 7.065 17.092 -16.252 1.00 40.44 H new ATOM 0 HB ILE A 21 8.693 17.035 -18.306 1.00 0.10 H new ATOM 0 HG12 ILE A 21 10.304 15.228 -16.511 1.00 5.53 H new ATOM 0 HG13 ILE A 21 9.190 14.528 -17.669 1.00 5.53 H new ATOM 0 HG21 ILE A 21 10.501 17.984 -16.930 1.00 24.52 H new ATOM 0 HG22 ILE A 21 8.904 18.576 -16.414 1.00 24.52 H new ATOM 0 HG23 ILE A 21 9.735 17.318 -15.468 1.00 24.52 H new ATOM 0 HD11 ILE A 21 11.449 14.660 -18.597 1.00 42.01 H new ATOM 0 HD12 ILE A 21 10.338 15.710 -19.508 1.00 42.01 H new ATOM 0 HD13 ILE A 21 11.469 16.420 -18.332 1.00 42.01 H new ATOM 295 N PRO A 22 6.041 16.523 -18.579 1.00 64.10 N ATOM 296 CA PRO A 22 5.149 16.124 -19.671 1.00 55.34 C ATOM 297 C PRO A 22 5.897 15.444 -20.813 1.00 0.22 C ATOM 298 O PRO A 22 6.974 15.886 -21.210 1.00 24.41 O ATOM 299 CB PRO A 22 4.548 17.452 -20.142 1.00 21.30 C ATOM 300 CG PRO A 22 5.556 18.480 -19.759 1.00 61.30 C ATOM 301 CD PRO A 22 6.190 17.984 -18.488 1.00 51.45 C ATOM 0 HA PRO A 22 4.407 15.396 -19.344 1.00 55.34 H new ATOM 0 HB2 PRO A 22 4.375 17.449 -21.218 1.00 21.30 H new ATOM 0 HB3 PRO A 22 3.587 17.643 -19.665 1.00 21.30 H new ATOM 0 HG2 PRO A 22 6.302 18.607 -20.544 1.00 61.30 H new ATOM 0 HG3 PRO A 22 5.085 19.451 -19.607 1.00 61.30 H new ATOM 0 HD2 PRO A 22 7.238 18.277 -18.421 1.00 51.45 H new ATOM 0 HD3 PRO A 22 5.689 18.385 -17.607 1.00 51.45 H new ATOM 309 N GLN A 23 5.318 14.367 -21.335 1.00 43.42 N ATOM 310 CA GLN A 23 5.933 13.626 -22.431 1.00 51.20 C ATOM 311 C GLN A 23 6.346 14.566 -23.559 1.00 53.23 C ATOM 312 O GLN A 23 7.261 14.268 -24.326 1.00 21.34 O ATOM 313 CB GLN A 23 4.967 12.566 -22.962 1.00 53.32 C ATOM 314 CG GLN A 23 5.403 11.141 -22.664 1.00 22.10 C ATOM 315 CD GLN A 23 4.565 10.488 -21.583 1.00 74.14 C ATOM 316 OE1 GLN A 23 3.380 10.216 -21.780 1.00 73.24 O ATOM 317 NE2 GLN A 23 5.176 10.231 -20.433 1.00 1.14 N ATOM 0 H GLN A 23 4.426 13.989 -21.017 1.00 43.42 H new ATOM 0 HA GLN A 23 6.827 13.134 -22.048 1.00 51.20 H new ATOM 0 HB2 GLN A 23 3.982 12.734 -22.527 1.00 53.32 H new ATOM 0 HB3 GLN A 23 4.864 12.688 -24.040 1.00 53.32 H new ATOM 0 HG2 GLN A 23 5.339 10.547 -23.576 1.00 22.10 H new ATOM 0 HG3 GLN A 23 6.449 11.142 -22.357 1.00 22.10 H new ATOM 0 HE21 GLN A 23 6.160 10.473 -20.313 1.00 1.14 H new ATOM 0 HE22 GLN A 23 4.662 9.791 -19.670 1.00 1.14 H new ATOM 326 N PHE A 24 5.663 15.702 -23.655 1.00 40.23 N ATOM 327 CA PHE A 24 5.958 16.686 -24.692 1.00 31.13 C ATOM 328 C PHE A 24 7.441 17.045 -24.693 1.00 45.44 C ATOM 329 O PHE A 24 7.992 17.446 -25.718 1.00 73.21 O ATOM 330 CB PHE A 24 5.116 17.946 -24.483 1.00 53.30 C ATOM 331 CG PHE A 24 3.908 18.015 -25.373 1.00 24.31 C ATOM 332 CD1 PHE A 24 3.055 16.928 -25.490 1.00 62.00 C ATOM 333 CD2 PHE A 24 3.625 19.164 -26.092 1.00 42.44 C ATOM 334 CE1 PHE A 24 1.944 16.988 -26.309 1.00 0.41 C ATOM 335 CE2 PHE A 24 2.514 19.230 -26.912 1.00 63.22 C ATOM 336 CZ PHE A 24 1.672 18.141 -27.020 1.00 25.32 C ATOM 0 H PHE A 24 4.902 15.964 -23.028 1.00 40.23 H new ATOM 0 HA PHE A 24 5.708 16.247 -25.658 1.00 31.13 H new ATOM 0 HB2 PHE A 24 4.794 17.989 -23.443 1.00 53.30 H new ATOM 0 HB3 PHE A 24 5.739 18.823 -24.661 1.00 53.30 H new ATOM 0 HD1 PHE A 24 3.261 16.025 -24.935 1.00 62.00 H new ATOM 0 HD2 PHE A 24 4.280 20.019 -26.011 1.00 42.44 H new ATOM 0 HE1 PHE A 24 1.288 16.134 -26.393 1.00 0.41 H new ATOM 0 HE2 PHE A 24 2.305 20.132 -27.467 1.00 63.22 H new ATOM 0 HZ PHE A 24 0.803 18.190 -27.659 1.00 25.32 H new ATOM 346 N TRP A 25 8.080 16.901 -23.538 1.00 13.25 N ATOM 347 CA TRP A 25 9.499 17.212 -23.405 1.00 74.35 C ATOM 348 C TRP A 25 10.319 15.940 -23.224 1.00 21.42 C ATOM 349 O TRP A 25 11.264 15.906 -22.435 1.00 13.44 O ATOM 350 CB TRP A 25 9.728 18.154 -22.222 1.00 74.30 C ATOM 351 CG TRP A 25 8.730 19.270 -22.151 1.00 1.34 C ATOM 352 CD1 TRP A 25 7.991 19.776 -23.182 1.00 1.44 C ATOM 353 CD2 TRP A 25 8.364 20.019 -20.987 1.00 13.42 C ATOM 354 NE1 TRP A 25 7.188 20.795 -22.729 1.00 21.11 N ATOM 355 CE2 TRP A 25 7.397 20.963 -21.385 1.00 20.12 C ATOM 356 CE3 TRP A 25 8.757 19.983 -19.646 1.00 62.41 C ATOM 357 CZ2 TRP A 25 6.822 21.861 -20.491 1.00 12.21 C ATOM 358 CZ3 TRP A 25 8.184 20.875 -18.759 1.00 62.54 C ATOM 359 CH2 TRP A 25 7.225 21.804 -19.184 1.00 75.15 C ATOM 0 H TRP A 25 7.638 16.571 -22.680 1.00 13.25 H new ATOM 0 HA TRP A 25 9.825 17.706 -24.321 1.00 74.35 H new ATOM 0 HB2 TRP A 25 9.687 17.580 -21.296 1.00 74.30 H new ATOM 0 HB3 TRP A 25 10.731 18.576 -22.291 1.00 74.30 H new ATOM 0 HD1 TRP A 25 8.032 19.427 -24.203 1.00 1.44 H new ATOM 0 HE1 TRP A 25 6.541 21.338 -23.301 1.00 21.11 H new ATOM 0 HE3 TRP A 25 9.495 19.271 -19.309 1.00 62.41 H new ATOM 0 HZ2 TRP A 25 6.083 22.578 -20.817 1.00 12.21 H new ATOM 0 HZ3 TRP A 25 8.481 20.856 -17.721 1.00 62.54 H new ATOM 0 HH2 TRP A 25 6.796 22.488 -18.467 1.00 75.15 H new ATOM 370 N ARG A 26 9.954 14.895 -23.958 1.00 73.35 N ATOM 371 CA ARG A 26 10.656 13.620 -23.878 1.00 21.55 C ATOM 372 C ARG A 26 11.477 13.370 -25.139 1.00 62.12 C ATOM 373 O ARG A 26 10.962 13.451 -26.255 1.00 11.31 O ATOM 374 CB ARG A 26 9.661 12.476 -23.669 1.00 41.21 C ATOM 375 CG ARG A 26 10.317 11.160 -23.289 1.00 73.31 C ATOM 376 CD ARG A 26 9.508 10.418 -22.236 1.00 3.22 C ATOM 377 NE ARG A 26 9.444 8.984 -22.505 1.00 12.34 N ATOM 378 CZ ARG A 26 8.613 8.155 -21.881 1.00 3.54 C ATOM 379 NH1 ARG A 26 7.781 8.617 -20.957 1.00 61.21 N1+ ATOM 380 NH2 ARG A 26 8.614 6.864 -22.181 1.00 31.24 N ATOM 0 H ARG A 26 9.175 14.906 -24.616 1.00 73.35 H new ATOM 0 HA ARG A 26 11.335 13.662 -23.026 1.00 21.55 H new ATOM 0 HB2 ARG A 26 8.954 12.759 -22.889 1.00 41.21 H new ATOM 0 HB3 ARG A 26 9.086 12.335 -24.584 1.00 41.21 H new ATOM 0 HG2 ARG A 26 10.422 10.535 -24.176 1.00 73.31 H new ATOM 0 HG3 ARG A 26 11.322 11.349 -22.911 1.00 73.31 H new ATOM 0 HD2 ARG A 26 9.952 10.583 -21.255 1.00 3.22 H new ATOM 0 HD3 ARG A 26 8.498 10.826 -22.201 1.00 3.22 H new ATOM 0 HE ARG A 26 10.071 8.597 -23.210 1.00 12.34 H new ATOM 0 HH11 ARG A 26 7.778 9.610 -20.724 1.00 61.21 H new ATOM 0 HH12 ARG A 26 7.144 7.979 -20.479 1.00 61.21 H new ATOM 0 HH21 ARG A 26 9.253 6.506 -22.891 1.00 31.24 H new ATOM 0 HH22 ARG A 26 7.976 6.229 -21.702 1.00 31.24 H new ATOM 394 N CYS A 27 12.758 13.066 -24.955 1.00 72.12 N ATOM 395 CA CYS A 27 13.651 12.806 -26.077 1.00 64.52 C ATOM 396 C CYS A 27 13.539 13.905 -27.130 1.00 35.32 C ATOM 397 O CYS A 27 13.676 13.650 -28.326 1.00 21.22 O ATOM 398 CB CYS A 27 13.332 11.448 -26.706 1.00 51.11 C ATOM 399 SG CYS A 27 13.126 10.099 -25.500 1.00 10.13 S ATOM 0 H CYS A 27 13.200 12.994 -24.039 1.00 72.12 H new ATOM 0 HA CYS A 27 14.673 12.793 -25.699 1.00 64.52 H new ATOM 0 HB2 CYS A 27 12.419 11.538 -27.294 1.00 51.11 H new ATOM 0 HB3 CYS A 27 14.132 11.183 -27.398 1.00 51.11 H new ATOM 0 HG CYS A 27 12.857 8.993 -26.128 1.00 10.13 H new ATOM 404 N ASP A 28 13.287 15.127 -26.675 1.00 5.53 N ATOM 405 CA ASP A 28 13.158 16.267 -27.576 1.00 14.24 C ATOM 406 C ASP A 28 14.503 16.956 -27.779 1.00 13.03 C ATOM 407 O ASP A 28 14.791 17.473 -28.857 1.00 12.32 O ATOM 408 CB ASP A 28 12.138 17.265 -27.025 1.00 55.23 C ATOM 409 CG ASP A 28 12.774 18.311 -26.132 1.00 42.42 C ATOM 410 OD1 ASP A 28 13.369 17.929 -25.101 1.00 61.23 O ATOM 411 OD2 ASP A 28 12.679 19.511 -26.463 1.00 5.32 O1- ATOM 0 H ASP A 28 13.168 15.354 -25.688 1.00 5.53 H new ATOM 0 HA ASP A 28 12.811 15.898 -28.541 1.00 14.24 H new ATOM 0 HB2 ASP A 28 11.633 17.759 -27.855 1.00 55.23 H new ATOM 0 HB3 ASP A 28 11.375 16.727 -26.462 1.00 55.23 H new ATOM 416 N GLY A 29 15.324 16.960 -26.733 1.00 22.14 N ATOM 417 CA GLY A 29 16.630 17.588 -26.817 1.00 14.42 C ATOM 418 C GLY A 29 16.741 18.812 -25.929 1.00 11.04 C ATOM 419 O GLY A 29 17.316 19.824 -26.327 1.00 21.15 O ATOM 0 H GLY A 29 15.108 16.540 -25.829 1.00 22.14 H new ATOM 0 HA2 GLY A 29 17.396 16.866 -26.534 1.00 14.42 H new ATOM 0 HA3 GLY A 29 16.827 17.873 -27.850 1.00 14.42 H new ATOM 423 N GLN A 30 16.189 18.719 -24.723 1.00 55.41 N ATOM 424 CA GLN A 30 16.227 19.829 -23.778 1.00 20.42 C ATOM 425 C GLN A 30 16.666 19.353 -22.397 1.00 31.31 C ATOM 426 O GLN A 30 16.342 18.241 -21.980 1.00 32.32 O ATOM 427 CB GLN A 30 14.855 20.498 -23.688 1.00 32.12 C ATOM 428 CG GLN A 30 14.719 21.729 -24.569 1.00 14.00 C ATOM 429 CD GLN A 30 13.529 22.589 -24.188 1.00 44.34 C ATOM 430 OE1 GLN A 30 12.379 22.171 -24.316 1.00 53.44 O ATOM 431 NE2 GLN A 30 13.802 23.801 -23.717 1.00 22.45 N ATOM 0 H GLN A 30 15.711 17.887 -24.378 1.00 55.41 H new ATOM 0 HA GLN A 30 16.954 20.556 -24.140 1.00 20.42 H new ATOM 0 HB2 GLN A 30 14.089 19.775 -23.967 1.00 32.12 H new ATOM 0 HB3 GLN A 30 14.665 20.780 -22.652 1.00 32.12 H new ATOM 0 HG2 GLN A 30 15.630 22.324 -24.499 1.00 14.00 H new ATOM 0 HG3 GLN A 30 14.620 21.418 -25.609 1.00 14.00 H new ATOM 0 HE21 GLN A 30 14.771 24.107 -23.627 1.00 22.45 H new ATOM 0 HE22 GLN A 30 13.043 24.425 -23.445 1.00 22.45 H new ATOM 440 N VAL A 31 17.407 20.202 -21.692 1.00 71.42 N ATOM 441 CA VAL A 31 17.890 19.868 -20.357 1.00 45.34 C ATOM 442 C VAL A 31 16.869 20.251 -19.292 1.00 0.33 C ATOM 443 O VAL A 31 17.180 20.276 -18.101 1.00 32.15 O ATOM 444 CB VAL A 31 19.225 20.573 -20.051 1.00 52.32 C ATOM 445 CG1 VAL A 31 19.914 19.920 -18.863 1.00 51.24 C ATOM 446 CG2 VAL A 31 20.127 20.560 -21.276 1.00 0.33 C ATOM 0 H VAL A 31 17.686 21.126 -22.023 1.00 71.42 H new ATOM 0 HA VAL A 31 18.045 18.789 -20.336 1.00 45.34 H new ATOM 0 HB VAL A 31 19.017 21.611 -19.793 1.00 52.32 H new ATOM 0 HG11 VAL A 31 20.855 20.432 -18.662 1.00 51.24 H new ATOM 0 HG12 VAL A 31 19.270 19.988 -17.986 1.00 51.24 H new ATOM 0 HG13 VAL A 31 20.112 18.872 -19.088 1.00 51.24 H new ATOM 0 HG21 VAL A 31 21.066 21.062 -21.042 1.00 0.33 H new ATOM 0 HG22 VAL A 31 20.330 19.529 -21.568 1.00 0.33 H new ATOM 0 HG23 VAL A 31 19.633 21.079 -22.097 1.00 0.33 H new ATOM 456 N ASP A 32 15.650 20.548 -19.728 1.00 3.14 N ATOM 457 CA ASP A 32 14.582 20.929 -18.811 1.00 22.43 C ATOM 458 C ASP A 32 14.649 20.107 -17.528 1.00 31.53 C ATOM 459 O ASP A 32 14.473 20.635 -16.429 1.00 70.34 O ATOM 460 CB ASP A 32 13.218 20.744 -19.479 1.00 10.12 C ATOM 461 CG ASP A 32 13.154 21.387 -20.851 1.00 33.13 C ATOM 462 OD1 ASP A 32 13.670 22.515 -21.003 1.00 33.41 O ATOM 463 OD2 ASP A 32 12.588 20.763 -21.772 1.00 71.11 O1- ATOM 0 H ASP A 32 15.377 20.532 -20.711 1.00 3.14 H new ATOM 0 HA ASP A 32 14.714 21.980 -18.555 1.00 22.43 H new ATOM 0 HB2 ASP A 32 13.002 19.679 -19.569 1.00 10.12 H new ATOM 0 HB3 ASP A 32 12.444 21.173 -18.843 1.00 10.12 H new ATOM 468 N CYS A 33 14.903 18.810 -17.674 1.00 44.51 N ATOM 469 CA CYS A 33 14.992 17.914 -16.528 1.00 1.13 C ATOM 470 C CYS A 33 16.060 18.389 -15.547 1.00 60.21 C ATOM 471 O CYS A 33 17.123 18.862 -15.951 1.00 71.22 O ATOM 472 CB CYS A 33 15.306 16.490 -16.990 1.00 31.51 C ATOM 473 SG CYS A 33 13.861 15.382 -17.016 1.00 33.43 S ATOM 0 H CYS A 33 15.051 18.357 -18.576 1.00 44.51 H new ATOM 0 HA CYS A 33 14.028 17.920 -16.019 1.00 1.13 H new ATOM 0 HB2 CYS A 33 15.737 16.531 -17.990 1.00 31.51 H new ATOM 0 HB3 CYS A 33 16.065 16.065 -16.333 1.00 31.51 H new ATOM 478 N ASP A 34 15.771 18.260 -14.257 1.00 71.32 N ATOM 479 CA ASP A 34 16.707 18.674 -13.218 1.00 22.14 C ATOM 480 C ASP A 34 18.058 17.988 -13.399 1.00 12.11 C ATOM 481 O ASP A 34 19.100 18.555 -13.074 1.00 30.10 O ATOM 482 CB ASP A 34 16.139 18.354 -11.834 1.00 2.42 C ATOM 483 CG ASP A 34 14.910 19.180 -11.508 1.00 21.30 C ATOM 484 OD1 ASP A 34 14.943 20.408 -11.733 1.00 33.31 O1- ATOM 485 OD2 ASP A 34 13.915 18.598 -11.026 1.00 33.41 O ATOM 0 H ASP A 34 14.896 17.872 -13.905 1.00 71.32 H new ATOM 0 HA ASP A 34 16.853 19.751 -13.302 1.00 22.14 H new ATOM 0 HB2 ASP A 34 15.885 17.295 -11.784 1.00 2.42 H new ATOM 0 HB3 ASP A 34 16.905 18.534 -11.080 1.00 2.42 H new ATOM 490 N ASN A 35 18.030 16.764 -13.917 1.00 1.51 N ATOM 491 CA ASN A 35 19.252 16.001 -14.139 1.00 72.13 C ATOM 492 C ASN A 35 19.521 15.825 -15.631 1.00 12.24 C ATOM 493 O ASN A 35 20.482 15.167 -16.025 1.00 42.15 O ATOM 494 CB ASN A 35 19.152 14.632 -13.463 1.00 65.15 C ATOM 495 CG ASN A 35 17.726 14.119 -13.402 1.00 71.14 C ATOM 496 OD1 ASN A 35 17.291 13.357 -14.266 1.00 42.11 O ATOM 497 ND2 ASN A 35 16.990 14.537 -12.379 1.00 23.32 N ATOM 0 H ASN A 35 17.175 16.280 -14.191 1.00 1.51 H new ATOM 0 HA ASN A 35 20.082 16.556 -13.702 1.00 72.13 H new ATOM 0 HB2 ASN A 35 19.770 13.916 -14.005 1.00 65.15 H new ATOM 0 HB3 ASN A 35 19.555 14.699 -12.452 1.00 65.15 H new ATOM 0 HD21 ASN A 35 16.023 14.227 -12.286 1.00 23.32 H new ATOM 0 HD22 ASN A 35 17.392 15.169 -11.686 1.00 23.32 H new ATOM 504 N GLY A 36 18.664 16.421 -16.454 1.00 75.45 N ATOM 505 CA GLY A 36 18.826 16.319 -17.893 1.00 72.45 C ATOM 506 C GLY A 36 18.962 14.884 -18.362 1.00 35.24 C ATOM 507 O GLY A 36 19.665 14.605 -19.333 1.00 32.33 O ATOM 0 H GLY A 36 17.861 16.972 -16.151 1.00 75.45 H new ATOM 0 HA2 GLY A 36 17.969 16.779 -18.385 1.00 72.45 H new ATOM 0 HA3 GLY A 36 19.708 16.882 -18.197 1.00 72.45 H new ATOM 511 N SER A 37 18.289 13.970 -17.669 1.00 50.41 N ATOM 512 CA SER A 37 18.342 12.555 -18.016 1.00 24.43 C ATOM 513 C SER A 37 17.589 12.285 -19.315 1.00 40.31 C ATOM 514 O SER A 37 17.854 11.301 -20.006 1.00 45.54 O ATOM 515 CB SER A 37 17.752 11.709 -16.886 1.00 1.22 C ATOM 516 OG SER A 37 17.725 10.337 -17.237 1.00 71.30 O ATOM 0 H SER A 37 17.701 14.185 -16.864 1.00 50.41 H new ATOM 0 HA SER A 37 19.387 12.280 -18.159 1.00 24.43 H new ATOM 0 HB2 SER A 37 18.343 11.844 -15.980 1.00 1.22 H new ATOM 0 HB3 SER A 37 16.741 12.050 -16.662 1.00 1.22 H new ATOM 0 HG SER A 37 17.345 9.818 -16.498 1.00 71.30 H new ATOM 522 N ASP A 38 16.650 13.166 -19.640 1.00 74.11 N ATOM 523 CA ASP A 38 15.858 13.026 -20.857 1.00 61.32 C ATOM 524 C ASP A 38 16.749 13.071 -22.093 1.00 62.15 C ATOM 525 O ASP A 38 16.430 12.477 -23.123 1.00 72.31 O ATOM 526 CB ASP A 38 14.802 14.129 -20.934 1.00 33.21 C ATOM 527 CG ASP A 38 15.311 15.456 -20.408 1.00 60.24 C ATOM 528 OD1 ASP A 38 16.528 15.713 -20.523 1.00 73.35 O ATOM 529 OD2 ASP A 38 14.493 16.239 -19.882 1.00 0.33 O1- ATOM 0 H ASP A 38 16.418 13.985 -19.078 1.00 74.11 H new ATOM 0 HA ASP A 38 15.359 12.058 -20.826 1.00 61.32 H new ATOM 0 HB2 ASP A 38 14.483 14.250 -21.969 1.00 33.21 H new ATOM 0 HB3 ASP A 38 13.924 13.828 -20.363 1.00 33.21 H new ATOM 534 N GLU A 39 17.869 13.780 -21.984 1.00 71.44 N ATOM 535 CA GLU A 39 18.805 13.903 -23.096 1.00 11.22 C ATOM 536 C GLU A 39 20.050 13.053 -22.855 1.00 54.10 C ATOM 537 O GLU A 39 21.165 13.464 -23.174 1.00 51.40 O ATOM 538 CB GLU A 39 19.204 15.367 -23.294 1.00 45.11 C ATOM 539 CG GLU A 39 18.042 16.338 -23.168 1.00 4.24 C ATOM 540 CD GLU A 39 16.762 15.797 -23.774 1.00 3.31 C ATOM 541 OE1 GLU A 39 16.843 15.110 -24.813 1.00 73.41 O ATOM 542 OE2 GLU A 39 15.680 16.061 -23.209 1.00 13.00 O1- ATOM 0 H GLU A 39 18.150 14.277 -21.139 1.00 71.44 H new ATOM 0 HA GLU A 39 18.309 13.543 -23.998 1.00 11.22 H new ATOM 0 HB2 GLU A 39 19.966 15.629 -22.561 1.00 45.11 H new ATOM 0 HB3 GLU A 39 19.657 15.481 -24.279 1.00 45.11 H new ATOM 0 HG2 GLU A 39 17.874 16.563 -22.115 1.00 4.24 H new ATOM 0 HG3 GLU A 39 18.303 17.277 -23.657 1.00 4.24 H new ATOM 549 N GLN A 40 19.848 11.867 -22.291 1.00 41.24 N ATOM 550 CA GLN A 40 20.953 10.960 -22.007 1.00 64.31 C ATOM 551 C GLN A 40 20.767 9.630 -22.731 1.00 52.10 C ATOM 552 O GLN A 40 20.590 8.589 -22.101 1.00 73.20 O ATOM 553 CB GLN A 40 21.072 10.721 -20.500 1.00 51.11 C ATOM 554 CG GLN A 40 21.937 11.749 -19.788 1.00 75.31 C ATOM 555 CD GLN A 40 22.299 11.328 -18.378 1.00 22.14 C ATOM 556 OE1 GLN A 40 21.658 10.454 -17.793 1.00 33.31 O ATOM 557 NE2 GLN A 40 23.333 11.949 -17.821 1.00 52.15 N ATOM 0 H GLN A 40 18.930 11.512 -22.022 1.00 41.24 H new ATOM 0 HA GLN A 40 21.871 11.424 -22.368 1.00 64.31 H new ATOM 0 HB2 GLN A 40 20.075 10.729 -20.059 1.00 51.11 H new ATOM 0 HB3 GLN A 40 21.488 9.728 -20.330 1.00 51.11 H new ATOM 0 HG2 GLN A 40 22.850 11.910 -20.361 1.00 75.31 H new ATOM 0 HG3 GLN A 40 21.409 12.702 -19.755 1.00 75.31 H new ATOM 0 HE21 GLN A 40 23.837 12.668 -18.341 1.00 52.15 H new ATOM 0 HE22 GLN A 40 23.623 11.707 -16.873 1.00 52.15 H new