USER MOD reduce.3.24.130724 H: found=0, std=0, add=143, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 142 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 3 CYS SG : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= -0.679 X(o=-0.68,f=-0.4) USER MOD Single : A 7 GLN : amide:sc= -0.054 K(o=-0.054,f=-1.6!) USER MOD Single : A 8 SER OG : rot 83:sc= 1.08 USER MOD Single : A 9 LYS NZ :NH3+ 167:sc= -0.163 (180deg=-0.479) USER MOD Single : A 13 THR OG1 : rot -75:sc= 0.598 USER MOD Single : A 14 ASN : amide:sc= -0.0572 X(o=-0.057,f=0) USER MOD Single : A 18 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 33 N CYS A 3 5.883 1.654 -3.782 1.00 42.35 N ATOM 34 CA CYS A 3 6.618 2.807 -4.290 1.00 12.42 C ATOM 35 C CYS A 3 6.503 3.990 -3.333 1.00 71.24 C ATOM 36 O CYS A 3 7.511 4.536 -2.882 1.00 3.34 O ATOM 37 CB CYS A 3 6.095 3.202 -5.672 1.00 72.13 C ATOM 38 SG CYS A 3 6.574 2.056 -7.004 1.00 70.53 S ATOM 0 HA CYS A 3 7.669 2.530 -4.372 1.00 12.42 H new ATOM 0 HB2 CYS A 3 5.007 3.263 -5.633 1.00 72.13 H new ATOM 0 HB3 CYS A 3 6.461 4.199 -5.916 1.00 72.13 H new ATOM 0 HG CYS A 3 6.083 2.473 -8.133 1.00 70.53 H new ATOM 43 N ARG A 4 5.270 4.380 -3.029 1.00 14.21 N ATOM 44 CA ARG A 4 5.025 5.499 -2.127 1.00 1.45 C ATOM 45 C ARG A 4 5.762 5.304 -0.805 1.00 13.00 C ATOM 46 O ARG A 4 6.480 6.193 -0.347 1.00 73.41 O ATOM 47 CB ARG A 4 3.524 5.653 -1.868 1.00 34.42 C ATOM 48 CG ARG A 4 2.824 6.561 -2.866 1.00 51.42 C ATOM 49 CD ARG A 4 3.256 8.010 -2.700 1.00 20.23 C ATOM 50 NE ARG A 4 2.386 8.737 -1.779 1.00 30.40 N ATOM 51 CZ ARG A 4 1.208 9.242 -2.126 1.00 12.23 C ATOM 52 NH1 ARG A 4 0.760 9.100 -3.365 1.00 75.14 N1+ ATOM 53 NH2 ARG A 4 0.475 9.892 -1.230 1.00 2.41 N ATOM 0 H ARG A 4 4.426 3.938 -3.393 1.00 14.21 H new ATOM 0 HA ARG A 4 5.401 6.405 -2.602 1.00 1.45 H new ATOM 0 HB2 ARG A 4 3.056 4.669 -1.895 1.00 34.42 H new ATOM 0 HB3 ARG A 4 3.376 6.049 -0.863 1.00 34.42 H new ATOM 0 HG2 ARG A 4 3.046 6.228 -3.880 1.00 51.42 H new ATOM 0 HG3 ARG A 4 1.745 6.485 -2.734 1.00 51.42 H new ATOM 0 HD2 ARG A 4 4.282 8.043 -2.332 1.00 20.23 H new ATOM 0 HD3 ARG A 4 3.249 8.504 -3.672 1.00 20.23 H new ATOM 0 HE ARG A 4 2.701 8.864 -0.817 1.00 30.40 H new ATOM 0 HH11 ARG A 4 1.321 8.601 -4.056 1.00 75.14 H new ATOM 0 HH12 ARG A 4 -0.145 9.489 -3.628 1.00 75.14 H new ATOM 0 HH21 ARG A 4 0.817 10.003 -0.275 1.00 2.41 H new ATOM 0 HH22 ARG A 4 -0.430 10.280 -1.496 1.00 2.41 H new ATOM 67 N GLN A 5 5.579 4.136 -0.198 1.00 40.52 N ATOM 68 CA GLN A 5 6.226 3.826 1.072 1.00 31.05 C ATOM 69 C GLN A 5 7.744 3.886 0.938 1.00 52.32 C ATOM 70 O GLN A 5 8.427 4.479 1.773 1.00 60.25 O ATOM 71 CB GLN A 5 5.801 2.440 1.560 1.00 51.44 C ATOM 72 CG GLN A 5 4.509 2.448 2.362 1.00 40.23 C ATOM 73 CD GLN A 5 3.447 3.338 1.748 1.00 14.04 C ATOM 74 OE1 GLN A 5 2.680 2.907 0.886 1.00 64.00 O ATOM 75 NE2 GLN A 5 3.394 4.589 2.191 1.00 62.24 N ATOM 0 H GLN A 5 4.989 3.389 -0.564 1.00 40.52 H new ATOM 0 HA GLN A 5 5.913 4.573 1.802 1.00 31.05 H new ATOM 0 HB2 GLN A 5 5.681 1.782 0.699 1.00 51.44 H new ATOM 0 HB3 GLN A 5 6.598 2.020 2.174 1.00 51.44 H new ATOM 0 HG2 GLN A 5 4.126 1.430 2.437 1.00 40.23 H new ATOM 0 HG3 GLN A 5 4.718 2.785 3.377 1.00 40.23 H new ATOM 0 HE21 GLN A 5 4.049 4.905 2.906 1.00 62.24 H new ATOM 0 HE22 GLN A 5 2.698 5.234 1.816 1.00 62.24 H new ATOM 84 N TRP A 6 8.265 3.271 -0.117 1.00 74.22 N ATOM 85 CA TRP A 6 9.703 3.255 -0.360 1.00 54.14 C ATOM 86 C TRP A 6 10.250 4.673 -0.481 1.00 12.45 C ATOM 87 O TRP A 6 11.220 5.032 0.185 1.00 70.12 O ATOM 88 CB TRP A 6 10.019 2.463 -1.630 1.00 11.32 C ATOM 89 CG TRP A 6 11.456 2.552 -2.044 1.00 71.43 C ATOM 90 CD1 TRP A 6 12.550 2.310 -1.262 1.00 22.40 C ATOM 91 CD2 TRP A 6 11.955 2.909 -3.337 1.00 31.10 C ATOM 92 NE1 TRP A 6 13.699 2.496 -1.993 1.00 41.01 N ATOM 93 CE2 TRP A 6 13.361 2.863 -3.269 1.00 23.31 C ATOM 94 CE3 TRP A 6 11.351 3.261 -4.547 1.00 23.04 C ATOM 95 CZ2 TRP A 6 14.169 3.157 -4.364 1.00 21.50 C ATOM 96 CZ3 TRP A 6 12.154 3.553 -5.633 1.00 33.20 C ATOM 97 CH2 TRP A 6 13.551 3.499 -5.536 1.00 23.32 C ATOM 0 H TRP A 6 7.713 2.777 -0.818 1.00 74.22 H new ATOM 0 HA TRP A 6 10.184 2.771 0.490 1.00 54.14 H new ATOM 0 HB2 TRP A 6 9.758 1.417 -1.471 1.00 11.32 H new ATOM 0 HB3 TRP A 6 9.391 2.828 -2.443 1.00 11.32 H new ATOM 0 HD1 TRP A 6 12.517 2.016 -0.223 1.00 22.40 H new ATOM 0 HE1 TRP A 6 14.650 2.380 -1.642 1.00 41.01 H new ATOM 0 HE3 TRP A 6 10.275 3.304 -4.632 1.00 23.04 H new ATOM 0 HZ2 TRP A 6 15.246 3.117 -4.291 1.00 21.50 H new ATOM 0 HZ3 TRP A 6 11.697 3.827 -6.572 1.00 33.20 H new ATOM 0 HH2 TRP A 6 14.151 3.732 -6.403 1.00 23.32 H new ATOM 108 N GLN A 7 9.622 5.474 -1.337 1.00 64.21 N ATOM 109 CA GLN A 7 10.048 6.853 -1.545 1.00 32.52 C ATOM 110 C GLN A 7 10.166 7.593 -0.216 1.00 14.01 C ATOM 111 O GLN A 7 11.177 8.237 0.060 1.00 2.53 O ATOM 112 CB GLN A 7 9.064 7.580 -2.462 1.00 54.23 C ATOM 113 CG GLN A 7 9.240 7.241 -3.933 1.00 32.52 C ATOM 114 CD GLN A 7 10.437 7.936 -4.552 1.00 62.20 C ATOM 115 OE1 GLN A 7 10.993 8.872 -3.977 1.00 22.11 O ATOM 116 NE2 GLN A 7 10.842 7.479 -5.732 1.00 55.02 N ATOM 0 H GLN A 7 8.817 5.192 -1.897 1.00 64.21 H new ATOM 0 HA GLN A 7 11.030 6.836 -2.018 1.00 32.52 H new ATOM 0 HB2 GLN A 7 8.047 7.331 -2.160 1.00 54.23 H new ATOM 0 HB3 GLN A 7 9.182 8.655 -2.329 1.00 54.23 H new ATOM 0 HG2 GLN A 7 9.354 6.163 -4.042 1.00 32.52 H new ATOM 0 HG3 GLN A 7 8.339 7.523 -4.478 1.00 32.52 H new ATOM 0 HE21 GLN A 7 10.352 6.701 -6.173 1.00 55.02 H new ATOM 0 HE22 GLN A 7 11.643 7.906 -6.197 1.00 55.02 H new ATOM 125 N SER A 8 9.123 7.496 0.603 1.00 14.14 N ATOM 126 CA SER A 8 9.107 8.160 1.901 1.00 61.41 C ATOM 127 C SER A 8 10.157 7.560 2.832 1.00 40.42 C ATOM 128 O SER A 8 10.847 8.278 3.555 1.00 20.21 O ATOM 129 CB SER A 8 7.720 8.048 2.539 1.00 43.41 C ATOM 130 OG SER A 8 6.706 8.013 1.550 1.00 72.05 O ATOM 0 H SER A 8 8.279 6.964 0.391 1.00 14.14 H new ATOM 0 HA SER A 8 9.344 9.213 1.745 1.00 61.41 H new ATOM 0 HB2 SER A 8 7.669 7.146 3.149 1.00 43.41 H new ATOM 0 HB3 SER A 8 7.553 8.894 3.206 1.00 43.41 H new ATOM 0 HG SER A 8 6.612 7.099 1.210 1.00 72.05 H new ATOM 136 N LYS A 9 10.271 6.236 2.808 1.00 43.50 N ATOM 137 CA LYS A 9 11.237 5.535 3.647 1.00 3.15 C ATOM 138 C LYS A 9 12.653 6.034 3.379 1.00 35.40 C ATOM 139 O LYS A 9 13.468 6.136 4.296 1.00 42.33 O ATOM 140 CB LYS A 9 11.160 4.028 3.398 1.00 44.12 C ATOM 141 CG LYS A 9 11.557 3.192 4.602 1.00 60.21 C ATOM 142 CD LYS A 9 10.686 1.954 4.734 1.00 44.23 C ATOM 143 CE LYS A 9 9.461 2.223 5.593 1.00 21.23 C ATOM 144 NZ LYS A 9 8.399 2.940 4.835 1.00 24.15 N1+ ATOM 0 H LYS A 9 9.706 5.627 2.216 1.00 43.50 H new ATOM 0 HA LYS A 9 10.991 5.738 4.689 1.00 3.15 H new ATOM 0 HB2 LYS A 9 10.143 3.768 3.105 1.00 44.12 H new ATOM 0 HB3 LYS A 9 11.808 3.773 2.559 1.00 44.12 H new ATOM 0 HG2 LYS A 9 12.602 2.895 4.511 1.00 60.21 H new ATOM 0 HG3 LYS A 9 11.475 3.794 5.507 1.00 60.21 H new ATOM 0 HD2 LYS A 9 10.372 1.622 3.745 1.00 44.23 H new ATOM 0 HD3 LYS A 9 11.268 1.143 5.172 1.00 44.23 H new ATOM 0 HE2 LYS A 9 9.065 1.279 5.967 1.00 21.23 H new ATOM 0 HE3 LYS A 9 9.749 2.815 6.462 1.00 21.23 H new ATOM 0 HZ1 LYS A 9 7.509 2.911 5.373 1.00 24.15 H new ATOM 0 HZ2 LYS A 9 8.684 3.930 4.690 1.00 24.15 H new ATOM 0 HZ3 LYS A 9 8.261 2.481 3.912 1.00 24.15 H new ATOM 158 N ILE A 10 12.938 6.344 2.119 1.00 72.33 N ATOM 159 CA ILE A 10 14.255 6.835 1.732 1.00 13.12 C ATOM 160 C ILE A 10 14.542 8.193 2.364 1.00 11.41 C ATOM 161 O ILE A 10 15.593 8.395 2.973 1.00 14.01 O ATOM 162 CB ILE A 10 14.384 6.956 0.202 1.00 73.15 C ATOM 163 CG1 ILE A 10 14.153 5.595 -0.459 1.00 11.34 C ATOM 164 CG2 ILE A 10 15.751 7.506 -0.172 1.00 73.02 C ATOM 165 CD1 ILE A 10 13.367 5.676 -1.749 1.00 61.55 C ATOM 0 H ILE A 10 12.275 6.264 1.348 1.00 72.33 H new ATOM 0 HA ILE A 10 14.982 6.107 2.093 1.00 13.12 H new ATOM 0 HB ILE A 10 13.624 7.649 -0.159 1.00 73.15 H new ATOM 0 HG12 ILE A 10 15.118 5.129 -0.659 1.00 11.34 H new ATOM 0 HG13 ILE A 10 13.624 4.946 0.239 1.00 11.34 H new ATOM 0 HG21 ILE A 10 15.827 7.586 -1.256 1.00 73.02 H new ATOM 0 HG22 ILE A 10 15.881 8.492 0.274 1.00 73.02 H new ATOM 0 HG23 ILE A 10 16.527 6.835 0.198 1.00 73.02 H new ATOM 0 HD11 ILE A 10 13.241 4.675 -2.162 1.00 61.55 H new ATOM 0 HD12 ILE A 10 12.388 6.113 -1.552 1.00 61.55 H new ATOM 0 HD13 ILE A 10 13.905 6.299 -2.464 1.00 61.55 H new ATOM 177 N ARG A 11 13.602 9.120 2.215 1.00 0.13 N ATOM 178 CA ARG A 11 13.755 10.459 2.771 1.00 65.51 C ATOM 179 C ARG A 11 13.969 10.400 4.280 1.00 41.44 C ATOM 180 O ARG A 11 14.531 11.321 4.873 1.00 72.44 O ATOM 181 CB ARG A 11 12.522 11.310 2.454 1.00 15.04 C ATOM 182 CG ARG A 11 12.331 11.574 0.970 1.00 21.32 C ATOM 183 CD ARG A 11 10.949 12.137 0.677 1.00 52.43 C ATOM 184 NE ARG A 11 10.711 13.395 1.379 1.00 75.41 N ATOM 185 CZ ARG A 11 9.515 13.966 1.478 1.00 32.22 C ATOM 186 NH1 ARG A 11 8.456 13.395 0.923 1.00 23.24 N1+ ATOM 187 NH2 ARG A 11 9.378 15.112 2.133 1.00 20.32 N ATOM 0 H ARG A 11 12.726 8.969 1.714 1.00 0.13 H new ATOM 0 HA ARG A 11 14.632 10.917 2.314 1.00 65.51 H new ATOM 0 HB2 ARG A 11 11.635 10.809 2.843 1.00 15.04 H new ATOM 0 HB3 ARG A 11 12.604 12.263 2.977 1.00 15.04 H new ATOM 0 HG2 ARG A 11 13.091 12.274 0.623 1.00 21.32 H new ATOM 0 HG3 ARG A 11 12.473 10.648 0.413 1.00 21.32 H new ATOM 0 HD2 ARG A 11 10.842 12.295 -0.396 1.00 52.43 H new ATOM 0 HD3 ARG A 11 10.192 11.410 0.969 1.00 52.43 H new ATOM 0 HE ARG A 11 11.506 13.861 1.817 1.00 75.41 H new ATOM 0 HH11 ARG A 11 8.557 12.515 0.418 1.00 23.24 H new ATOM 0 HH12 ARG A 11 7.539 13.836 1.001 1.00 23.24 H new ATOM 0 HH21 ARG A 11 10.191 15.555 2.561 1.00 20.32 H new ATOM 0 HH22 ARG A 11 8.460 15.550 2.209 1.00 20.32 H new ATOM 201 N ARG A 12 13.519 9.311 4.894 1.00 51.21 N ATOM 202 CA ARG A 12 13.661 9.132 6.334 1.00 65.20 C ATOM 203 C ARG A 12 15.031 8.553 6.678 1.00 74.11 C ATOM 204 O ARG A 12 15.639 8.921 7.683 1.00 62.24 O ATOM 205 CB ARG A 12 12.559 8.214 6.867 1.00 65.24 C ATOM 206 CG ARG A 12 11.463 8.953 7.619 1.00 33.21 C ATOM 207 CD ARG A 12 10.389 9.467 6.674 1.00 44.21 C ATOM 208 NE ARG A 12 9.336 8.479 6.451 1.00 72.10 N ATOM 209 CZ ARG A 12 8.150 8.774 5.930 1.00 24.40 C ATOM 210 NH1 ARG A 12 7.868 10.020 5.577 1.00 42.44 N1+ ATOM 211 NH2 ARG A 12 7.245 7.819 5.759 1.00 3.22 N ATOM 0 H ARG A 12 13.053 8.539 4.417 1.00 51.21 H new ATOM 0 HA ARG A 12 13.570 10.110 6.807 1.00 65.20 H new ATOM 0 HB2 ARG A 12 12.114 7.672 6.033 1.00 65.24 H new ATOM 0 HB3 ARG A 12 13.005 7.471 7.528 1.00 65.24 H new ATOM 0 HG2 ARG A 12 11.013 8.287 8.355 1.00 33.21 H new ATOM 0 HG3 ARG A 12 11.897 9.789 8.168 1.00 33.21 H new ATOM 0 HD2 ARG A 12 9.951 10.377 7.084 1.00 44.21 H new ATOM 0 HD3 ARG A 12 10.843 9.734 5.720 1.00 44.21 H new ATOM 0 HE ARG A 12 9.522 7.510 6.709 1.00 72.10 H new ATOM 0 HH11 ARG A 12 8.563 10.756 5.705 1.00 42.44 H new ATOM 0 HH12 ARG A 12 6.956 10.243 5.177 1.00 42.44 H new ATOM 0 HH21 ARG A 12 7.460 6.859 6.028 1.00 3.22 H new ATOM 0 HH22 ARG A 12 6.334 8.045 5.359 1.00 3.22 H new ATOM 225 N THR A 13 15.510 7.642 5.836 1.00 63.21 N ATOM 226 CA THR A 13 16.806 7.010 6.051 1.00 61.45 C ATOM 227 C THR A 13 17.945 7.971 5.735 1.00 65.10 C ATOM 228 O THR A 13 19.049 7.833 6.260 1.00 25.05 O ATOM 229 CB THR A 13 16.962 5.743 5.189 1.00 32.44 C ATOM 230 OG1 THR A 13 16.035 5.775 4.098 1.00 33.43 O ATOM 231 CG2 THR A 13 16.732 4.490 6.021 1.00 72.25 C ATOM 0 H THR A 13 15.020 7.326 4.999 1.00 63.21 H new ATOM 0 HA THR A 13 16.852 6.732 7.104 1.00 61.45 H new ATOM 0 HB THR A 13 17.980 5.719 4.799 1.00 32.44 H new ATOM 0 HG1 THR A 13 15.135 5.572 4.428 1.00 33.43 H new ATOM 0 HG21 THR A 13 16.848 3.608 5.391 1.00 72.25 H new ATOM 0 HG22 THR A 13 17.459 4.454 6.832 1.00 72.25 H new ATOM 0 HG23 THR A 13 15.725 4.509 6.437 1.00 72.25 H new ATOM 239 N ASN A 14 17.671 8.944 4.874 1.00 35.44 N ATOM 240 CA ASN A 14 18.674 9.929 4.487 1.00 14.12 C ATOM 241 C ASN A 14 19.313 10.566 5.717 1.00 52.42 C ATOM 242 O ASN A 14 20.519 10.473 5.940 1.00 32.11 O ATOM 243 CB ASN A 14 18.044 11.011 3.607 1.00 55.34 C ATOM 244 CG ASN A 14 18.343 10.805 2.134 1.00 54.12 C ATOM 245 OD1 ASN A 14 18.714 11.742 1.427 1.00 0.32 O ATOM 246 ND2 ASN A 14 18.182 9.573 1.665 1.00 63.12 N ATOM 0 H ASN A 14 16.762 9.072 4.430 1.00 35.44 H new ATOM 0 HA ASN A 14 19.451 9.416 3.920 1.00 14.12 H new ATOM 0 HB2 ASN A 14 16.965 11.016 3.759 1.00 55.34 H new ATOM 0 HB3 ASN A 14 18.414 11.988 3.917 1.00 55.34 H new ATOM 0 HD21 ASN A 14 18.368 9.373 0.682 1.00 63.12 H new ATOM 0 HD22 ASN A 14 17.873 8.827 2.288 1.00 63.12 H new ATOM 253 N PRO A 15 18.484 11.231 6.537 1.00 51.30 N ATOM 254 CA PRO A 15 18.945 11.896 7.759 1.00 5.31 C ATOM 255 C PRO A 15 19.370 10.902 8.834 1.00 2.14 C ATOM 256 O PRO A 15 20.432 11.047 9.440 1.00 5.33 O ATOM 257 CB PRO A 15 17.717 12.687 8.217 1.00 53.03 C ATOM 258 CG PRO A 15 16.556 11.952 7.642 1.00 61.31 C ATOM 259 CD PRO A 15 17.034 11.384 6.333 1.00 34.45 C ATOM 0 HA PRO A 15 19.825 12.514 7.580 1.00 5.31 H new ATOM 0 HB2 PRO A 15 17.658 12.732 9.304 1.00 53.03 H new ATOM 0 HB3 PRO A 15 17.752 13.715 7.857 1.00 53.03 H new ATOM 0 HG2 PRO A 15 16.224 11.160 8.313 1.00 61.31 H new ATOM 0 HG3 PRO A 15 15.707 12.619 7.492 1.00 61.31 H new ATOM 0 HD2 PRO A 15 16.557 10.430 6.111 1.00 34.45 H new ATOM 0 HD3 PRO A 15 16.814 12.052 5.501 1.00 34.45 H new ATOM 267 N ILE A 16 18.535 9.895 9.066 1.00 42.30 N ATOM 268 CA ILE A 16 18.826 8.877 10.068 1.00 23.32 C ATOM 269 C ILE A 16 20.173 8.213 9.802 1.00 15.05 C ATOM 270 O ILE A 16 20.812 7.692 10.716 1.00 12.43 O ATOM 271 CB ILE A 16 17.731 7.794 10.105 1.00 14.11 C ATOM 272 CG1 ILE A 16 16.377 8.419 10.449 1.00 44.24 C ATOM 273 CG2 ILE A 16 18.092 6.711 11.111 1.00 75.41 C ATOM 274 CD1 ILE A 16 15.203 7.505 10.174 1.00 3.11 C ATOM 0 H ILE A 16 17.652 9.762 8.574 1.00 42.30 H new ATOM 0 HA ILE A 16 18.857 9.384 11.033 1.00 23.32 H new ATOM 0 HB ILE A 16 17.658 7.337 9.118 1.00 14.11 H new ATOM 0 HG12 ILE A 16 16.371 8.697 11.503 1.00 44.24 H new ATOM 0 HG13 ILE A 16 16.254 9.338 9.876 1.00 44.24 H new ATOM 0 HG21 ILE A 16 17.309 5.953 11.126 1.00 75.41 H new ATOM 0 HG22 ILE A 16 19.038 6.250 10.826 1.00 75.41 H new ATOM 0 HG23 ILE A 16 18.188 7.153 12.103 1.00 75.41 H new ATOM 0 HD11 ILE A 16 14.276 8.013 10.441 1.00 3.11 H new ATOM 0 HD12 ILE A 16 15.183 7.247 9.115 1.00 3.11 H new ATOM 0 HD13 ILE A 16 15.303 6.596 10.767 1.00 3.11 H new ATOM 286 N PHE A 17 20.601 8.239 8.544 1.00 22.53 N ATOM 287 CA PHE A 17 21.873 7.639 8.157 1.00 75.03 C ATOM 288 C PHE A 17 22.955 8.706 8.020 1.00 21.31 C ATOM 289 O PHE A 17 24.145 8.423 8.174 1.00 54.01 O ATOM 290 CB PHE A 17 21.722 6.878 6.839 1.00 72.10 C ATOM 291 CG PHE A 17 23.011 6.298 6.330 1.00 12.33 C ATOM 292 CD1 PHE A 17 23.482 5.090 6.820 1.00 2.40 C ATOM 293 CD2 PHE A 17 23.751 6.960 5.364 1.00 25.12 C ATOM 294 CE1 PHE A 17 24.667 4.553 6.354 1.00 21.21 C ATOM 295 CE2 PHE A 17 24.936 6.427 4.895 1.00 63.24 C ATOM 296 CZ PHE A 17 25.396 5.223 5.391 1.00 42.30 C ATOM 0 H PHE A 17 20.086 8.669 7.776 1.00 22.53 H new ATOM 0 HA PHE A 17 22.171 6.941 8.939 1.00 75.03 H new ATOM 0 HB2 PHE A 17 20.999 6.073 6.974 1.00 72.10 H new ATOM 0 HB3 PHE A 17 21.313 7.551 6.085 1.00 72.10 H new ATOM 0 HD1 PHE A 17 22.917 4.563 7.574 1.00 2.40 H new ATOM 0 HD2 PHE A 17 23.398 7.903 4.973 1.00 25.12 H new ATOM 0 HE1 PHE A 17 25.023 3.610 6.743 1.00 21.21 H new ATOM 0 HE2 PHE A 17 25.503 6.952 4.140 1.00 63.24 H new ATOM 0 HZ PHE A 17 26.323 4.806 5.027 1.00 42.30 H new ATOM 306 N CYS A 18 22.537 9.933 7.728 1.00 34.24 N ATOM 307 CA CYS A 18 23.469 11.043 7.570 1.00 25.42 C ATOM 308 C CYS A 18 24.054 11.459 8.916 1.00 32.04 C ATOM 309 O CYS A 18 25.251 11.310 9.158 1.00 21.51 O ATOM 310 CB CYS A 18 22.769 12.234 6.914 1.00 50.24 C ATOM 311 SG CYS A 18 23.007 12.336 5.111 1.00 40.21 S ATOM 0 H CYS A 18 21.557 10.184 7.596 1.00 34.24 H new ATOM 0 HA CYS A 18 24.285 10.711 6.928 1.00 25.42 H new ATOM 0 HB2 CYS A 18 21.701 12.176 7.126 1.00 50.24 H new ATOM 0 HB3 CYS A 18 23.135 13.154 7.371 1.00 50.24 H new ATOM 0 HG CYS A 18 22.376 13.374 4.648 1.00 40.21 H new