USER MOD reduce.3.24.130724 H: found=0, std=0, add=143, rem=0, adj=4 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 X(o=0,f=0) USER MOD Single : A 7 GLN : amide:sc= -0.248 X(o=-0.25,f=-0.38) USER MOD Single : A 8 SER OG : rot 180:sc= -0.223 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 72:sc= 1.21 USER MOD Single : A 14 ASN : amide:sc= -0.0901 X(o=-0.09,f=-0.00041) USER MOD Single : A 18 CYS SG : rot 86:sc= -0.0381 USER MOD ----------------------------------------------------------------- ATOM 33 N CYS A 3 6.073 1.510 -3.528 1.00 42.35 N ATOM 34 CA CYS A 3 6.793 2.682 -4.010 1.00 12.42 C ATOM 35 C CYS A 3 6.597 3.867 -3.069 1.00 71.24 C ATOM 36 O CYS A 3 7.558 4.537 -2.690 1.00 3.34 O ATOM 37 CB CYS A 3 6.322 3.051 -5.419 1.00 72.13 C ATOM 38 SG CYS A 3 7.041 4.597 -6.061 1.00 70.53 S ATOM 0 HA CYS A 3 7.855 2.438 -4.041 1.00 12.42 H new ATOM 0 HB2 CYS A 3 6.572 2.237 -6.099 1.00 72.13 H new ATOM 0 HB3 CYS A 3 5.236 3.142 -5.416 1.00 72.13 H new ATOM 0 HG CYS A 3 6.585 4.824 -7.257 1.00 70.53 H new ATOM 43 N ARG A 4 5.347 4.118 -2.696 1.00 14.21 N ATOM 44 CA ARG A 4 5.025 5.223 -1.800 1.00 1.45 C ATOM 45 C ARG A 4 5.753 5.072 -0.468 1.00 13.00 C ATOM 46 O ARG A 4 6.220 6.053 0.109 1.00 73.41 O ATOM 47 CB ARG A 4 3.515 5.293 -1.564 1.00 34.42 C ATOM 48 CG ARG A 4 3.099 6.392 -0.601 1.00 51.42 C ATOM 49 CD ARG A 4 3.540 7.761 -1.094 1.00 20.23 C ATOM 50 NE ARG A 4 3.002 8.064 -2.418 1.00 30.40 N ATOM 51 CZ ARG A 4 1.763 8.496 -2.627 1.00 12.23 C ATOM 52 NH1 ARG A 4 0.938 8.675 -1.604 1.00 75.14 N1+ ATOM 53 NH2 ARG A 4 1.347 8.751 -3.861 1.00 2.41 N ATOM 0 H ARG A 4 4.541 3.572 -3.000 1.00 14.21 H new ATOM 0 HA ARG A 4 5.355 6.149 -2.272 1.00 1.45 H new ATOM 0 HB2 ARG A 4 3.014 5.450 -2.519 1.00 34.42 H new ATOM 0 HB3 ARG A 4 3.172 4.334 -1.177 1.00 34.42 H new ATOM 0 HG2 ARG A 4 2.016 6.380 -0.479 1.00 51.42 H new ATOM 0 HG3 ARG A 4 3.533 6.201 0.381 1.00 51.42 H new ATOM 0 HD2 ARG A 4 3.214 8.524 -0.387 1.00 20.23 H new ATOM 0 HD3 ARG A 4 4.629 7.801 -1.127 1.00 20.23 H new ATOM 0 HE ARG A 4 3.611 7.937 -3.226 1.00 30.40 H new ATOM 0 HH11 ARG A 4 1.254 8.481 -0.654 1.00 75.14 H new ATOM 0 HH12 ARG A 4 -0.013 9.007 -1.767 1.00 75.14 H new ATOM 0 HH21 ARG A 4 1.979 8.615 -4.650 1.00 2.41 H new ATOM 0 HH22 ARG A 4 0.396 9.083 -4.020 1.00 2.41 H new ATOM 67 N GLN A 5 5.843 3.837 0.015 1.00 40.52 N ATOM 68 CA GLN A 5 6.512 3.559 1.280 1.00 31.05 C ATOM 69 C GLN A 5 8.026 3.682 1.134 1.00 52.32 C ATOM 70 O GLN A 5 8.697 4.256 1.991 1.00 60.25 O ATOM 71 CB GLN A 5 6.149 2.158 1.776 1.00 51.44 C ATOM 72 CG GLN A 5 6.765 1.811 3.122 1.00 40.23 C ATOM 73 CD GLN A 5 5.875 0.911 3.956 1.00 14.04 C ATOM 74 OE1 GLN A 5 5.482 -0.171 3.519 1.00 64.00 O ATOM 75 NE2 GLN A 5 5.552 1.353 5.166 1.00 62.24 N ATOM 0 H GLN A 5 5.461 3.014 -0.450 1.00 40.52 H new ATOM 0 HA GLN A 5 6.174 4.295 2.010 1.00 31.05 H new ATOM 0 HB2 GLN A 5 5.065 2.078 1.850 1.00 51.44 H new ATOM 0 HB3 GLN A 5 6.473 1.425 1.037 1.00 51.44 H new ATOM 0 HG2 GLN A 5 7.725 1.320 2.962 1.00 40.23 H new ATOM 0 HG3 GLN A 5 6.965 2.730 3.673 1.00 40.23 H new ATOM 0 HE21 GLN A 5 5.900 2.256 5.489 1.00 62.24 H new ATOM 0 HE22 GLN A 5 4.956 0.789 5.773 1.00 62.24 H new ATOM 84 N TRP A 6 8.555 3.140 0.043 1.00 74.22 N ATOM 85 CA TRP A 6 9.990 3.188 -0.215 1.00 54.14 C ATOM 86 C TRP A 6 10.462 4.627 -0.398 1.00 12.45 C ATOM 87 O TRP A 6 11.388 5.076 0.277 1.00 70.12 O ATOM 88 CB TRP A 6 10.334 2.365 -1.457 1.00 11.32 C ATOM 89 CG TRP A 6 11.762 2.511 -1.889 1.00 71.43 C ATOM 90 CD1 TRP A 6 12.874 2.361 -1.111 1.00 22.40 C ATOM 91 CD2 TRP A 6 12.230 2.835 -3.203 1.00 31.10 C ATOM 92 NE1 TRP A 6 14.005 2.574 -1.860 1.00 41.01 N ATOM 93 CE2 TRP A 6 13.637 2.866 -3.147 1.00 23.31 C ATOM 94 CE3 TRP A 6 11.598 3.101 -4.421 1.00 23.04 C ATOM 95 CZ2 TRP A 6 14.420 3.153 -4.263 1.00 21.50 C ATOM 96 CZ3 TRP A 6 12.376 3.386 -5.526 1.00 33.20 C ATOM 97 CH2 TRP A 6 13.774 3.410 -5.442 1.00 23.32 C ATOM 0 H TRP A 6 8.013 2.663 -0.677 1.00 74.22 H new ATOM 0 HA TRP A 6 10.503 2.763 0.648 1.00 54.14 H new ATOM 0 HB2 TRP A 6 10.128 1.314 -1.256 1.00 11.32 H new ATOM 0 HB3 TRP A 6 9.681 2.667 -2.276 1.00 11.32 H new ATOM 0 HD1 TRP A 6 12.865 2.111 -0.060 1.00 22.40 H new ATOM 0 HE1 TRP A 6 14.963 2.523 -1.514 1.00 41.01 H new ATOM 0 HE3 TRP A 6 10.521 3.084 -4.497 1.00 23.04 H new ATOM 0 HZ2 TRP A 6 15.498 3.172 -4.200 1.00 21.50 H new ATOM 0 HZ3 TRP A 6 11.898 3.594 -6.472 1.00 33.20 H new ATOM 0 HH2 TRP A 6 14.354 3.636 -6.325 1.00 23.32 H new ATOM 108 N GLN A 7 9.818 5.344 -1.314 1.00 64.21 N ATOM 109 CA GLN A 7 10.174 6.732 -1.584 1.00 32.52 C ATOM 110 C GLN A 7 10.205 7.547 -0.295 1.00 14.01 C ATOM 111 O GLN A 7 11.163 8.274 -0.032 1.00 2.53 O ATOM 112 CB GLN A 7 9.182 7.352 -2.569 1.00 54.23 C ATOM 113 CG GLN A 7 9.351 6.856 -3.997 1.00 32.52 C ATOM 114 CD GLN A 7 10.716 7.185 -4.571 1.00 62.20 C ATOM 115 OE1 GLN A 7 11.670 6.423 -4.408 1.00 22.11 O ATOM 116 NE2 GLN A 7 10.815 8.324 -5.246 1.00 55.02 N ATOM 0 H GLN A 7 9.048 4.987 -1.881 1.00 64.21 H new ATOM 0 HA GLN A 7 11.171 6.746 -2.025 1.00 32.52 H new ATOM 0 HB2 GLN A 7 8.167 7.134 -2.235 1.00 54.23 H new ATOM 0 HB3 GLN A 7 9.297 8.436 -2.554 1.00 54.23 H new ATOM 0 HG2 GLN A 7 9.201 5.777 -4.023 1.00 32.52 H new ATOM 0 HG3 GLN A 7 8.580 7.301 -4.626 1.00 32.52 H new ATOM 0 HE21 GLN A 7 9.998 8.924 -5.356 1.00 55.02 H new ATOM 0 HE22 GLN A 7 11.708 8.599 -5.655 1.00 55.02 H new ATOM 125 N SER A 8 9.151 7.421 0.504 1.00 14.14 N ATOM 126 CA SER A 8 9.056 8.149 1.763 1.00 61.41 C ATOM 127 C SER A 8 10.100 7.653 2.759 1.00 40.42 C ATOM 128 O SER A 8 10.705 8.439 3.488 1.00 20.21 O ATOM 129 CB SER A 8 7.654 7.999 2.359 1.00 43.41 C ATOM 130 OG SER A 8 7.269 9.170 3.057 1.00 72.05 O ATOM 0 H SER A 8 8.351 6.822 0.302 1.00 14.14 H new ATOM 0 HA SER A 8 9.246 9.203 1.559 1.00 61.41 H new ATOM 0 HB2 SER A 8 6.937 7.794 1.564 1.00 43.41 H new ATOM 0 HB3 SER A 8 7.633 7.145 3.036 1.00 43.41 H new ATOM 0 HG SER A 8 6.369 9.050 3.427 1.00 72.05 H new ATOM 136 N LYS A 9 10.307 6.341 2.784 1.00 43.50 N ATOM 137 CA LYS A 9 11.279 5.735 3.687 1.00 3.15 C ATOM 138 C LYS A 9 12.675 6.298 3.440 1.00 35.40 C ATOM 139 O LYS A 9 13.444 6.509 4.378 1.00 42.33 O ATOM 140 CB LYS A 9 11.291 4.216 3.512 1.00 44.12 C ATOM 141 CG LYS A 9 10.447 3.478 4.537 1.00 60.21 C ATOM 142 CD LYS A 9 9.935 2.156 3.991 1.00 44.23 C ATOM 143 CE LYS A 9 10.912 1.023 4.268 1.00 21.23 C ATOM 144 NZ LYS A 9 10.614 -0.179 3.441 1.00 24.15 N1+ ATOM 0 H LYS A 9 9.814 5.676 2.188 1.00 43.50 H new ATOM 0 HA LYS A 9 10.986 5.973 4.709 1.00 3.15 H new ATOM 0 HB2 LYS A 9 10.930 3.971 2.513 1.00 44.12 H new ATOM 0 HB3 LYS A 9 12.319 3.860 3.576 1.00 44.12 H new ATOM 0 HG2 LYS A 9 11.039 3.297 5.434 1.00 60.21 H new ATOM 0 HG3 LYS A 9 9.603 4.102 4.832 1.00 60.21 H new ATOM 0 HD2 LYS A 9 8.970 1.924 4.442 1.00 44.23 H new ATOM 0 HD3 LYS A 9 9.772 2.243 2.917 1.00 44.23 H new ATOM 0 HE2 LYS A 9 11.928 1.361 4.065 1.00 21.23 H new ATOM 0 HE3 LYS A 9 10.870 0.757 5.324 1.00 21.23 H new ATOM 0 HZ1 LYS A 9 11.301 -0.929 3.658 1.00 24.15 H new ATOM 0 HZ2 LYS A 9 9.654 -0.517 3.653 1.00 24.15 H new ATOM 0 HZ3 LYS A 9 10.679 0.068 2.433 1.00 24.15 H new ATOM 158 N ILE A 10 12.995 6.538 2.173 1.00 72.33 N ATOM 159 CA ILE A 10 14.298 7.078 1.805 1.00 13.12 C ATOM 160 C ILE A 10 14.489 8.484 2.364 1.00 11.41 C ATOM 161 O ILE A 10 15.503 8.779 2.997 1.00 14.01 O ATOM 162 CB ILE A 10 14.479 7.119 0.276 1.00 73.15 C ATOM 163 CG1 ILE A 10 14.344 5.712 -0.312 1.00 11.34 C ATOM 164 CG2 ILE A 10 15.829 7.721 -0.082 1.00 73.02 C ATOM 165 CD1 ILE A 10 13.574 5.672 -1.613 1.00 61.55 C ATOM 0 H ILE A 10 12.371 6.367 1.385 1.00 72.33 H new ATOM 0 HA ILE A 10 15.047 6.413 2.235 1.00 13.12 H new ATOM 0 HB ILE A 10 13.698 7.748 -0.151 1.00 73.15 H new ATOM 0 HG12 ILE A 10 15.339 5.298 -0.475 1.00 11.34 H new ATOM 0 HG13 ILE A 10 13.847 5.069 0.415 1.00 11.34 H new ATOM 0 HG21 ILE A 10 15.942 7.743 -1.166 1.00 73.02 H new ATOM 0 HG22 ILE A 10 15.890 8.736 0.310 1.00 73.02 H new ATOM 0 HG23 ILE A 10 16.624 7.116 0.353 1.00 73.02 H new ATOM 0 HD11 ILE A 10 13.518 4.644 -1.971 1.00 61.55 H new ATOM 0 HD12 ILE A 10 12.567 6.055 -1.451 1.00 61.55 H new ATOM 0 HD13 ILE A 10 14.082 6.288 -2.355 1.00 61.55 H new ATOM 177 N ARG A 11 13.506 9.348 2.128 1.00 0.13 N ATOM 178 CA ARG A 11 13.565 10.723 2.610 1.00 65.51 C ATOM 179 C ARG A 11 13.866 10.762 4.105 1.00 41.44 C ATOM 180 O ARG A 11 14.557 11.662 4.585 1.00 72.44 O ATOM 181 CB ARG A 11 12.245 11.442 2.324 1.00 15.04 C ATOM 182 CG ARG A 11 12.017 11.733 0.850 1.00 21.32 C ATOM 183 CD ARG A 11 10.588 12.180 0.586 1.00 52.43 C ATOM 184 NE ARG A 11 10.371 13.574 0.966 1.00 75.41 N ATOM 185 CZ ARG A 11 9.230 14.222 0.764 1.00 32.22 C ATOM 186 NH1 ARG A 11 8.206 13.605 0.189 1.00 23.24 N1+ ATOM 187 NH2 ARG A 11 9.109 15.489 1.138 1.00 20.32 N ATOM 0 H ARG A 11 12.660 9.120 1.606 1.00 0.13 H new ATOM 0 HA ARG A 11 14.370 11.234 2.082 1.00 65.51 H new ATOM 0 HB2 ARG A 11 11.421 10.833 2.697 1.00 15.04 H new ATOM 0 HB3 ARG A 11 12.225 12.380 2.878 1.00 15.04 H new ATOM 0 HG2 ARG A 11 12.709 12.508 0.520 1.00 21.32 H new ATOM 0 HG3 ARG A 11 12.235 10.840 0.264 1.00 21.32 H new ATOM 0 HD2 ARG A 11 10.358 12.053 -0.472 1.00 52.43 H new ATOM 0 HD3 ARG A 11 9.900 11.542 1.141 1.00 52.43 H new ATOM 0 HE ARG A 11 11.139 14.077 1.411 1.00 75.41 H new ATOM 0 HH11 ARG A 11 8.294 12.630 -0.099 1.00 23.24 H new ATOM 0 HH12 ARG A 11 7.330 14.105 0.035 1.00 23.24 H new ATOM 0 HH21 ARG A 11 9.893 15.967 1.582 1.00 20.32 H new ATOM 0 HH22 ARG A 11 8.232 15.985 0.982 1.00 20.32 H new ATOM 201 N ARG A 12 13.343 9.784 4.835 1.00 51.21 N ATOM 202 CA ARG A 12 13.554 9.708 6.276 1.00 65.20 C ATOM 203 C ARG A 12 14.884 9.032 6.596 1.00 74.11 C ATOM 204 O ARG A 12 15.516 9.329 7.610 1.00 62.24 O ATOM 205 CB ARG A 12 12.408 8.943 6.941 1.00 65.24 C ATOM 206 CG ARG A 12 11.349 9.845 7.555 1.00 33.21 C ATOM 207 CD ARG A 12 10.275 10.211 6.542 1.00 44.21 C ATOM 208 NE ARG A 12 9.245 9.181 6.440 1.00 72.10 N ATOM 209 CZ ARG A 12 8.035 9.398 5.936 1.00 24.40 C ATOM 210 NH1 ARG A 12 7.706 10.603 5.492 1.00 42.44 N1+ ATOM 211 NH2 ARG A 12 7.152 8.409 5.877 1.00 3.22 N ATOM 0 H ARG A 12 12.769 9.032 4.453 1.00 51.21 H new ATOM 0 HA ARG A 12 13.579 10.725 6.668 1.00 65.20 H new ATOM 0 HB2 ARG A 12 11.937 8.295 6.201 1.00 65.24 H new ATOM 0 HB3 ARG A 12 12.817 8.296 7.717 1.00 65.24 H new ATOM 0 HG2 ARG A 12 10.891 9.343 8.407 1.00 33.21 H new ATOM 0 HG3 ARG A 12 11.818 10.753 7.934 1.00 33.21 H new ATOM 0 HD2 ARG A 12 9.815 11.157 6.828 1.00 44.21 H new ATOM 0 HD3 ARG A 12 10.734 10.362 5.565 1.00 44.21 H new ATOM 0 HE ARG A 12 9.467 8.243 6.774 1.00 72.10 H new ATOM 0 HH11 ARG A 12 8.382 11.365 5.537 1.00 42.44 H new ATOM 0 HH12 ARG A 12 6.777 10.768 5.105 1.00 42.44 H new ATOM 0 HH21 ARG A 12 7.402 7.481 6.219 1.00 3.22 H new ATOM 0 HH22 ARG A 12 6.223 8.577 5.490 1.00 3.22 H new ATOM 225 N THR A 13 15.304 8.120 5.724 1.00 63.21 N ATOM 226 CA THR A 13 16.557 7.401 5.914 1.00 61.45 C ATOM 227 C THR A 13 17.755 8.296 5.621 1.00 65.10 C ATOM 228 O THR A 13 18.848 8.076 6.139 1.00 25.05 O ATOM 229 CB THR A 13 16.630 6.153 5.014 1.00 32.44 C ATOM 230 OG1 THR A 13 15.537 5.275 5.303 1.00 33.43 O ATOM 231 CG2 THR A 13 17.946 5.417 5.215 1.00 72.25 C ATOM 0 H THR A 13 14.794 7.862 4.879 1.00 63.21 H new ATOM 0 HA THR A 13 16.587 7.089 6.958 1.00 61.45 H new ATOM 0 HB THR A 13 16.569 6.478 3.975 1.00 32.44 H new ATOM 0 HG1 THR A 13 14.704 5.668 4.968 1.00 33.43 H new ATOM 0 HG21 THR A 13 17.974 4.539 4.569 1.00 72.25 H new ATOM 0 HG22 THR A 13 18.775 6.079 4.965 1.00 72.25 H new ATOM 0 HG23 THR A 13 18.033 5.104 6.256 1.00 72.25 H new ATOM 239 N ASN A 14 17.541 9.309 4.787 1.00 35.44 N ATOM 240 CA ASN A 14 18.604 10.239 4.424 1.00 14.12 C ATOM 241 C ASN A 14 19.283 10.801 5.670 1.00 52.42 C ATOM 242 O ASN A 14 20.481 10.627 5.887 1.00 32.11 O ATOM 243 CB ASN A 14 18.044 11.382 3.575 1.00 55.34 C ATOM 244 CG ASN A 14 18.397 11.237 2.107 1.00 54.12 C ATOM 245 OD1 ASN A 14 18.813 12.199 1.460 1.00 0.32 O ATOM 246 ND2 ASN A 14 18.231 10.032 1.574 1.00 63.12 N ATOM 0 H ASN A 14 16.641 9.506 4.350 1.00 35.44 H new ATOM 0 HA ASN A 14 19.346 9.694 3.841 1.00 14.12 H new ATOM 0 HB2 ASN A 14 16.960 11.415 3.684 1.00 55.34 H new ATOM 0 HB3 ASN A 14 18.431 12.331 3.947 1.00 55.34 H new ATOM 0 HD21 ASN A 14 18.451 9.875 0.590 1.00 63.12 H new ATOM 0 HD22 ASN A 14 17.884 9.264 2.148 1.00 63.12 H new ATOM 253 N PRO A 15 18.497 11.494 6.509 1.00 51.30 N ATOM 254 CA PRO A 15 19.000 12.095 7.748 1.00 5.31 C ATOM 255 C PRO A 15 19.363 11.047 8.795 1.00 2.14 C ATOM 256 O PRO A 15 20.434 11.107 9.400 1.00 5.33 O ATOM 257 CB PRO A 15 17.823 12.948 8.230 1.00 53.03 C ATOM 258 CG PRO A 15 16.619 12.301 7.638 1.00 61.31 C ATOM 259 CD PRO A 15 17.059 11.741 6.314 1.00 34.45 C ATOM 0 HA PRO A 15 19.917 12.662 7.584 1.00 5.31 H new ATOM 0 HB2 PRO A 15 17.767 12.967 9.318 1.00 53.03 H new ATOM 0 HB3 PRO A 15 17.921 13.982 7.898 1.00 53.03 H new ATOM 0 HG2 PRO A 15 16.240 11.513 8.289 1.00 61.31 H new ATOM 0 HG3 PRO A 15 15.812 13.022 7.508 1.00 61.31 H new ATOM 0 HD2 PRO A 15 16.524 10.824 6.068 1.00 34.45 H new ATOM 0 HD3 PRO A 15 16.879 12.444 5.501 1.00 34.45 H new ATOM 267 N ILE A 16 18.466 10.090 9.004 1.00 42.30 N ATOM 268 CA ILE A 16 18.694 9.029 9.977 1.00 23.32 C ATOM 269 C ILE A 16 19.997 8.290 9.689 1.00 15.05 C ATOM 270 O ILE A 16 20.603 7.707 10.588 1.00 12.43 O ATOM 271 CB ILE A 16 17.534 8.016 9.988 1.00 14.11 C ATOM 272 CG1 ILE A 16 16.223 8.713 10.358 1.00 44.24 C ATOM 273 CG2 ILE A 16 17.829 6.883 10.959 1.00 75.41 C ATOM 274 CD1 ILE A 16 14.994 7.882 10.065 1.00 3.11 C ATOM 0 H ILE A 16 17.574 10.027 8.513 1.00 42.30 H new ATOM 0 HA ILE A 16 18.758 9.506 10.955 1.00 23.32 H new ATOM 0 HB ILE A 16 17.431 7.594 8.988 1.00 14.11 H new ATOM 0 HG12 ILE A 16 16.240 8.961 11.419 1.00 44.24 H new ATOM 0 HG13 ILE A 16 16.154 9.654 9.812 1.00 44.24 H new ATOM 0 HG21 ILE A 16 17.000 6.175 10.955 1.00 75.41 H new ATOM 0 HG22 ILE A 16 18.743 6.372 10.656 1.00 75.41 H new ATOM 0 HG23 ILE A 16 17.956 7.288 11.963 1.00 75.41 H new ATOM 0 HD11 ILE A 16 14.102 8.438 10.352 1.00 3.11 H new ATOM 0 HD12 ILE A 16 14.953 7.656 9.000 1.00 3.11 H new ATOM 0 HD13 ILE A 16 15.040 6.952 10.632 1.00 3.11 H new ATOM 286 N PHE A 17 20.422 8.320 8.431 1.00 22.53 N ATOM 287 CA PHE A 17 21.654 7.655 8.024 1.00 75.03 C ATOM 288 C PHE A 17 22.802 8.654 7.913 1.00 21.31 C ATOM 289 O PHE A 17 23.970 8.293 8.053 1.00 54.01 O ATOM 290 CB PHE A 17 21.454 6.938 6.686 1.00 72.10 C ATOM 291 CG PHE A 17 22.699 6.277 6.168 1.00 12.33 C ATOM 292 CD1 PHE A 17 23.356 5.318 6.923 1.00 2.40 C ATOM 293 CD2 PHE A 17 23.214 6.617 4.927 1.00 25.12 C ATOM 294 CE1 PHE A 17 24.502 4.708 6.448 1.00 21.21 C ATOM 295 CE2 PHE A 17 24.359 6.009 4.448 1.00 63.24 C ATOM 296 CZ PHE A 17 25.004 5.055 5.210 1.00 42.30 C ATOM 0 H PHE A 17 19.931 8.798 7.675 1.00 22.53 H new ATOM 0 HA PHE A 17 21.909 6.920 8.787 1.00 75.03 H new ATOM 0 HB2 PHE A 17 20.673 6.186 6.799 1.00 72.10 H new ATOM 0 HB3 PHE A 17 21.100 7.657 5.947 1.00 72.10 H new ATOM 0 HD1 PHE A 17 22.968 5.044 7.893 1.00 2.40 H new ATOM 0 HD2 PHE A 17 22.715 7.365 4.328 1.00 25.12 H new ATOM 0 HE1 PHE A 17 25.004 3.961 7.045 1.00 21.21 H new ATOM 0 HE2 PHE A 17 24.749 6.280 3.478 1.00 63.24 H new ATOM 0 HZ PHE A 17 25.900 4.581 4.838 1.00 42.30 H new ATOM 306 N CYS A 18 22.459 9.912 7.658 1.00 34.24 N ATOM 307 CA CYS A 18 23.459 10.965 7.526 1.00 25.42 C ATOM 308 C CYS A 18 24.024 11.353 8.890 1.00 32.04 C ATOM 309 O CYS A 18 25.186 11.746 9.002 1.00 21.51 O ATOM 310 CB CYS A 18 22.850 12.193 6.847 1.00 50.24 C ATOM 311 SG CYS A 18 23.015 12.197 5.032 1.00 40.21 S ATOM 0 H CYS A 18 21.496 10.227 7.539 1.00 34.24 H new ATOM 0 HA CYS A 18 24.273 10.583 6.910 1.00 25.42 H new ATOM 0 HB2 CYS A 18 21.793 12.251 7.105 1.00 50.24 H new ATOM 0 HB3 CYS A 18 23.325 13.089 7.246 1.00 50.24 H new ATOM 0 HG CYS A 18 22.028 11.535 4.505 1.00 40.21 H new