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= -0.476 K(o=-0.48,f=-3!) USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=-0.1) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 73:sc= 1.19 USER MOD Single : A 14 ASN : amide:sc= -0.0754 X(o=-0.075,f=0) USER MOD Single : A 18 CYS SG : rot 86:sc= -0.0375 USER MOD ----------------------------------------------------------------- ATOM 33 N CYS A 3 5.988 1.476 -3.603 1.00 42.35 N ATOM 34 CA CYS A 3 6.710 2.619 -4.147 1.00 12.42 C ATOM 35 C CYS A 3 6.531 3.848 -3.259 1.00 71.24 C ATOM 36 O CYS A 3 7.507 4.473 -2.842 1.00 3.34 O ATOM 37 CB CYS A 3 6.228 2.927 -5.566 1.00 72.13 C ATOM 38 SG CYS A 3 6.941 4.442 -6.282 1.00 70.53 S ATOM 0 HA CYS A 3 7.770 2.365 -4.178 1.00 12.42 H new ATOM 0 HB2 CYS A 3 6.472 2.083 -6.212 1.00 72.13 H new ATOM 0 HB3 CYS A 3 5.142 3.019 -5.557 1.00 72.13 H new ATOM 0 HG CYS A 3 6.475 4.616 -7.483 1.00 70.53 H new ATOM 43 N ARG A 4 5.278 4.188 -2.974 1.00 14.21 N ATOM 44 CA ARG A 4 4.970 5.342 -2.137 1.00 1.45 C ATOM 45 C ARG A 4 5.666 5.232 -0.784 1.00 13.00 C ATOM 46 O ARG A 4 6.213 6.211 -0.276 1.00 73.41 O ATOM 47 CB ARG A 4 3.459 5.464 -1.937 1.00 34.42 C ATOM 48 CG ARG A 4 2.776 6.337 -2.978 1.00 51.42 C ATOM 49 CD ARG A 4 3.158 7.800 -2.816 1.00 20.23 C ATOM 50 NE ARG A 4 3.100 8.524 -4.082 1.00 30.40 N ATOM 51 CZ ARG A 4 3.486 9.787 -4.226 1.00 12.23 C ATOM 52 NH1 ARG A 4 3.957 10.461 -3.186 1.00 75.14 N1+ ATOM 53 NH2 ARG A 4 3.403 10.377 -5.411 1.00 2.41 N ATOM 0 H ARG A 4 4.460 3.681 -3.310 1.00 14.21 H new ATOM 0 HA ARG A 4 5.336 6.235 -2.643 1.00 1.45 H new ATOM 0 HB2 ARG A 4 3.016 4.468 -1.963 1.00 34.42 H new ATOM 0 HB3 ARG A 4 3.264 5.874 -0.946 1.00 34.42 H new ATOM 0 HG2 ARG A 4 3.050 5.997 -3.976 1.00 51.42 H new ATOM 0 HG3 ARG A 4 1.695 6.230 -2.891 1.00 51.42 H new ATOM 0 HD2 ARG A 4 2.488 8.272 -2.097 1.00 20.23 H new ATOM 0 HD3 ARG A 4 4.165 7.868 -2.405 1.00 20.23 H new ATOM 0 HE ARG A 4 2.743 8.033 -4.902 1.00 30.40 H new ATOM 0 HH11 ARG A 4 4.023 10.010 -2.274 1.00 75.14 H new ATOM 0 HH12 ARG A 4 4.253 11.431 -3.298 1.00 75.14 H new ATOM 0 HH21 ARG A 4 3.042 9.861 -6.214 1.00 2.41 H new ATOM 0 HH22 ARG A 4 3.700 11.347 -5.520 1.00 2.41 H new ATOM 67 N GLN A 5 5.641 4.035 -0.206 1.00 40.52 N ATOM 68 CA GLN A 5 6.269 3.799 1.089 1.00 31.05 C ATOM 69 C GLN A 5 7.788 3.864 0.978 1.00 52.32 C ATOM 70 O GLN A 5 8.460 4.422 1.845 1.00 60.25 O ATOM 71 CB GLN A 5 5.844 2.439 1.645 1.00 51.44 C ATOM 72 CG GLN A 5 6.591 2.036 2.906 1.00 40.23 C ATOM 73 CD GLN A 5 6.586 3.126 3.960 1.00 14.04 C ATOM 74 OE1 GLN A 5 7.608 3.763 4.216 1.00 64.00 O ATOM 75 NE2 GLN A 5 5.433 3.346 4.579 1.00 62.24 N ATOM 0 H GLN A 5 5.193 3.214 -0.614 1.00 40.52 H new ATOM 0 HA GLN A 5 5.940 4.582 1.772 1.00 31.05 H new ATOM 0 HB2 GLN A 5 4.775 2.461 1.857 1.00 51.44 H new ATOM 0 HB3 GLN A 5 6.002 1.678 0.881 1.00 51.44 H new ATOM 0 HG2 GLN A 5 6.139 1.134 3.319 1.00 40.23 H new ATOM 0 HG3 GLN A 5 7.621 1.788 2.650 1.00 40.23 H new ATOM 0 HE21 GLN A 5 4.610 2.795 4.336 1.00 62.24 H new ATOM 0 HE22 GLN A 5 5.370 4.067 5.298 1.00 62.24 H new ATOM 84 N TRP A 6 8.322 3.290 -0.095 1.00 74.22 N ATOM 85 CA TRP A 6 9.764 3.283 -0.319 1.00 54.14 C ATOM 86 C TRP A 6 10.298 4.702 -0.480 1.00 12.45 C ATOM 87 O TRP A 6 11.247 5.097 0.196 1.00 70.12 O ATOM 88 CB TRP A 6 10.103 2.454 -1.559 1.00 11.32 C ATOM 89 CG TRP A 6 11.546 2.539 -1.953 1.00 71.43 C ATOM 90 CD1 TRP A 6 12.630 2.329 -1.148 1.00 22.40 C ATOM 91 CD2 TRP A 6 12.064 2.857 -3.249 1.00 31.10 C ATOM 92 NE1 TRP A 6 13.790 2.499 -1.866 1.00 41.01 N ATOM 93 CE2 TRP A 6 13.468 2.822 -3.158 1.00 23.31 C ATOM 94 CE3 TRP A 6 11.476 3.166 -4.480 1.00 23.04 C ATOM 95 CZ2 TRP A 6 14.292 3.086 -4.249 1.00 21.50 C ATOM 96 CZ3 TRP A 6 12.295 3.428 -5.561 1.00 33.20 C ATOM 97 CH2 TRP A 6 13.690 3.386 -5.441 1.00 23.32 C ATOM 0 H TRP A 6 7.779 2.824 -0.822 1.00 74.22 H new ATOM 0 HA TRP A 6 10.240 2.833 0.553 1.00 54.14 H new ATOM 0 HB2 TRP A 6 9.846 1.411 -1.372 1.00 11.32 H new ATOM 0 HB3 TRP A 6 9.486 2.790 -2.392 1.00 11.32 H new ATOM 0 HD1 TRP A 6 12.582 2.068 -0.101 1.00 22.40 H new ATOM 0 HE1 TRP A 6 14.736 2.401 -1.497 1.00 41.01 H new ATOM 0 HE3 TRP A 6 10.401 3.199 -4.583 1.00 23.04 H new ATOM 0 HZ2 TRP A 6 15.368 3.055 -4.158 1.00 21.50 H new ATOM 0 HZ3 TRP A 6 11.852 3.670 -6.516 1.00 33.20 H new ATOM 0 HH2 TRP A 6 14.302 3.594 -6.306 1.00 23.32 H new ATOM 108 N GLN A 7 9.681 5.463 -1.378 1.00 64.21 N ATOM 109 CA GLN A 7 10.095 6.839 -1.626 1.00 32.52 C ATOM 110 C GLN A 7 10.172 7.628 -0.323 1.00 14.01 C ATOM 111 O GLN A 7 11.166 8.299 -0.050 1.00 2.53 O ATOM 112 CB GLN A 7 9.124 7.520 -2.594 1.00 54.23 C ATOM 113 CG GLN A 7 9.261 7.040 -4.030 1.00 32.52 C ATOM 114 CD GLN A 7 10.445 7.663 -4.743 1.00 62.20 C ATOM 115 OE1 GLN A 7 11.574 7.185 -4.631 1.00 22.11 O ATOM 116 NE2 GLN A 7 10.193 8.737 -5.483 1.00 55.02 N ATOM 0 H GLN A 7 8.893 5.150 -1.946 1.00 64.21 H new ATOM 0 HA GLN A 7 11.088 6.818 -2.075 1.00 32.52 H new ATOM 0 HB2 GLN A 7 8.103 7.343 -2.256 1.00 54.23 H new ATOM 0 HB3 GLN A 7 9.288 8.597 -2.562 1.00 54.23 H new ATOM 0 HG2 GLN A 7 9.367 5.955 -4.038 1.00 32.52 H new ATOM 0 HG3 GLN A 7 8.348 7.275 -4.576 1.00 32.52 H new ATOM 0 HE21 GLN A 7 9.242 9.100 -5.548 1.00 55.02 H new ATOM 0 HE22 GLN A 7 10.951 9.199 -5.986 1.00 55.02 H new ATOM 125 N SER A 8 9.112 7.544 0.476 1.00 14.14 N ATOM 126 CA SER A 8 9.057 8.254 1.748 1.00 61.41 C ATOM 127 C SER A 8 10.075 7.686 2.732 1.00 40.42 C ATOM 128 O SER A 8 10.738 8.428 3.457 1.00 20.21 O ATOM 129 CB SER A 8 7.651 8.168 2.345 1.00 43.41 C ATOM 130 OG SER A 8 7.471 9.131 3.368 1.00 72.05 O ATOM 0 H SER A 8 8.281 6.992 0.265 1.00 14.14 H new ATOM 0 HA SER A 8 9.301 9.300 1.562 1.00 61.41 H new ATOM 0 HB2 SER A 8 6.910 8.323 1.561 1.00 43.41 H new ATOM 0 HB3 SER A 8 7.484 7.169 2.748 1.00 43.41 H new ATOM 0 HG SER A 8 6.564 9.056 3.732 1.00 72.05 H new ATOM 136 N LYS A 9 10.194 6.362 2.752 1.00 43.50 N ATOM 137 CA LYS A 9 11.131 5.691 3.645 1.00 3.15 C ATOM 138 C LYS A 9 12.553 6.198 3.422 1.00 35.40 C ATOM 139 O LYS A 9 13.326 6.341 4.370 1.00 42.33 O ATOM 140 CB LYS A 9 11.078 4.177 3.429 1.00 44.12 C ATOM 141 CG LYS A 9 11.807 3.384 4.499 1.00 60.21 C ATOM 142 CD LYS A 9 11.130 2.050 4.763 1.00 44.23 C ATOM 143 CE LYS A 9 11.765 0.932 3.949 1.00 21.23 C ATOM 144 NZ LYS A 9 11.197 -0.400 4.297 1.00 24.15 N1+ ATOM 0 H LYS A 9 9.653 5.733 2.159 1.00 43.50 H new ATOM 0 HA LYS A 9 10.841 5.916 4.671 1.00 3.15 H new ATOM 0 HB2 LYS A 9 10.036 3.859 3.400 1.00 44.12 H new ATOM 0 HB3 LYS A 9 11.510 3.942 2.456 1.00 44.12 H new ATOM 0 HG2 LYS A 9 12.838 3.215 4.188 1.00 60.21 H new ATOM 0 HG3 LYS A 9 11.843 3.964 5.421 1.00 60.21 H new ATOM 0 HD2 LYS A 9 11.196 1.811 5.824 1.00 44.23 H new ATOM 0 HD3 LYS A 9 10.070 2.124 4.518 1.00 44.23 H new ATOM 0 HE2 LYS A 9 11.613 1.125 2.887 1.00 21.23 H new ATOM 0 HE3 LYS A 9 12.841 0.924 4.121 1.00 21.23 H new ATOM 0 HZ1 LYS A 9 11.656 -1.134 3.721 1.00 24.15 H new ATOM 0 HZ2 LYS A 9 11.364 -0.596 5.305 1.00 24.15 H new ATOM 0 HZ3 LYS A 9 10.174 -0.401 4.109 1.00 24.15 H new ATOM 158 N ILE A 10 12.890 6.469 2.166 1.00 72.33 N ATOM 159 CA ILE A 10 14.217 6.962 1.820 1.00 13.12 C ATOM 160 C ILE A 10 14.455 8.351 2.401 1.00 11.41 C ATOM 161 O ILE A 10 15.470 8.597 3.053 1.00 14.01 O ATOM 162 CB ILE A 10 14.418 7.014 0.295 1.00 73.15 C ATOM 163 CG1 ILE A 10 14.236 5.621 -0.314 1.00 11.34 C ATOM 164 CG2 ILE A 10 15.796 7.566 -0.040 1.00 73.02 C ATOM 165 CD1 ILE A 10 13.475 5.628 -1.621 1.00 61.55 C ATOM 0 H ILE A 10 12.262 6.355 1.370 1.00 72.33 H new ATOM 0 HA ILE A 10 14.935 6.263 2.249 1.00 13.12 H new ATOM 0 HB ILE A 10 13.667 7.679 -0.132 1.00 73.15 H new ATOM 0 HG12 ILE A 10 15.216 5.173 -0.476 1.00 11.34 H new ATOM 0 HG13 ILE A 10 13.710 4.987 0.400 1.00 11.34 H new ATOM 0 HG21 ILE A 10 15.923 7.596 -1.122 1.00 73.02 H new ATOM 0 HG22 ILE A 10 15.893 8.573 0.365 1.00 73.02 H new ATOM 0 HG23 ILE A 10 16.561 6.924 0.397 1.00 73.02 H new ATOM 0 HD11 ILE A 10 13.384 4.608 -1.994 1.00 61.55 H new ATOM 0 HD12 ILE A 10 12.481 6.046 -1.461 1.00 61.55 H new ATOM 0 HD13 ILE A 10 14.011 6.235 -2.351 1.00 61.55 H new ATOM 177 N ARG A 11 13.513 9.257 2.161 1.00 0.13 N ATOM 178 CA ARG A 11 13.620 10.622 2.660 1.00 65.51 C ATOM 179 C ARG A 11 13.895 10.632 4.161 1.00 41.44 C ATOM 180 O ARG A 11 14.584 11.517 4.670 1.00 72.44 O ATOM 181 CB ARG A 11 12.336 11.399 2.361 1.00 15.04 C ATOM 182 CG ARG A 11 12.007 11.484 0.881 1.00 21.32 C ATOM 183 CD ARG A 11 11.303 12.788 0.540 1.00 52.43 C ATOM 184 NE ARG A 11 11.549 13.199 -0.840 1.00 75.41 N ATOM 185 CZ ARG A 11 10.886 14.179 -1.445 1.00 32.22 C ATOM 186 NH1 ARG A 11 9.943 14.846 -0.793 1.00 23.24 N1+ ATOM 187 NH2 ARG A 11 11.167 14.493 -2.703 1.00 20.32 N ATOM 0 H ARG A 11 12.667 9.070 1.624 1.00 0.13 H new ATOM 0 HA ARG A 11 14.455 11.104 2.152 1.00 65.51 H new ATOM 0 HB2 ARG A 11 11.505 10.925 2.883 1.00 15.04 H new ATOM 0 HB3 ARG A 11 12.430 12.408 2.762 1.00 15.04 H new ATOM 0 HG2 ARG A 11 12.924 11.401 0.298 1.00 21.32 H new ATOM 0 HG3 ARG A 11 11.374 10.643 0.599 1.00 21.32 H new ATOM 0 HD2 ARG A 11 10.231 12.673 0.698 1.00 52.43 H new ATOM 0 HD3 ARG A 11 11.643 13.571 1.217 1.00 52.43 H new ATOM 0 HE ARG A 11 12.269 12.707 -1.368 1.00 75.41 H new ATOM 0 HH11 ARG A 11 9.726 14.607 0.174 1.00 23.24 H new ATOM 0 HH12 ARG A 11 9.435 15.598 -1.259 1.00 23.24 H new ATOM 0 HH21 ARG A 11 11.892 13.982 -3.206 1.00 20.32 H new ATOM 0 HH22 ARG A 11 10.658 15.245 -3.167 1.00 20.32 H new ATOM 201 N ARG A 12 13.354 9.642 4.864 1.00 51.21 N ATOM 202 CA ARG A 12 13.539 9.538 6.305 1.00 65.20 C ATOM 203 C ARG A 12 14.881 8.890 6.636 1.00 74.11 C ATOM 204 O ARG A 12 15.507 9.211 7.646 1.00 62.24 O ATOM 205 CB ARG A 12 12.402 8.728 6.930 1.00 65.24 C ATOM 206 CG ARG A 12 11.197 9.570 7.321 1.00 33.21 C ATOM 207 CD ARG A 12 10.226 8.784 8.188 1.00 44.21 C ATOM 208 NE ARG A 12 9.650 7.648 7.472 1.00 72.10 N ATOM 209 CZ ARG A 12 8.819 6.773 8.027 1.00 24.40 C ATOM 210 NH1 ARG A 12 8.467 6.904 9.300 1.00 42.44 N1+ ATOM 211 NH2 ARG A 12 8.337 5.766 7.311 1.00 3.22 N ATOM 0 H ARG A 12 12.784 8.900 4.458 1.00 51.21 H new ATOM 0 HA ARG A 12 13.529 10.546 6.720 1.00 65.20 H new ATOM 0 HB2 ARG A 12 12.084 7.960 6.225 1.00 65.24 H new ATOM 0 HB3 ARG A 12 12.777 8.213 7.814 1.00 65.24 H new ATOM 0 HG2 ARG A 12 11.531 10.457 7.859 1.00 33.21 H new ATOM 0 HG3 ARG A 12 10.686 9.916 6.422 1.00 33.21 H new ATOM 0 HD2 ARG A 12 10.743 8.427 9.079 1.00 44.21 H new ATOM 0 HD3 ARG A 12 9.426 9.443 8.526 1.00 44.21 H new ATOM 0 HE ARG A 12 9.900 7.520 6.491 1.00 72.10 H new ATOM 0 HH11 ARG A 12 8.835 7.678 9.854 1.00 42.44 H new ATOM 0 HH12 ARG A 12 7.829 6.231 9.724 1.00 42.44 H new ATOM 0 HH21 ARG A 12 8.604 5.662 6.332 1.00 3.22 H new ATOM 0 HH22 ARG A 12 7.699 5.095 7.739 1.00 3.22 H new ATOM 225 N THR A 13 15.317 7.974 5.776 1.00 63.21 N ATOM 226 CA THR A 13 16.582 7.280 5.976 1.00 61.45 C ATOM 227 C THR A 13 17.765 8.192 5.672 1.00 65.10 C ATOM 228 O THR A 13 18.862 7.994 6.191 1.00 25.05 O ATOM 229 CB THR A 13 16.678 6.021 5.093 1.00 32.44 C ATOM 230 OG1 THR A 13 15.587 5.138 5.379 1.00 33.43 O ATOM 231 CG2 THR A 13 17.996 5.298 5.323 1.00 72.25 C ATOM 0 H THR A 13 14.812 7.696 4.935 1.00 63.21 H new ATOM 0 HA THR A 13 16.617 6.983 7.024 1.00 61.45 H new ATOM 0 HB THR A 13 16.630 6.331 4.049 1.00 32.44 H new ATOM 0 HG1 THR A 13 14.759 5.511 5.010 1.00 33.43 H new ATOM 0 HG21 THR A 13 18.041 4.413 4.689 1.00 72.25 H new ATOM 0 HG22 THR A 13 18.824 5.963 5.077 1.00 72.25 H new ATOM 0 HG23 THR A 13 18.070 4.999 6.369 1.00 72.25 H new ATOM 239 N ASN A 14 17.533 9.191 4.827 1.00 35.44 N ATOM 240 CA ASN A 14 18.580 10.135 4.453 1.00 14.12 C ATOM 241 C ASN A 14 19.246 10.726 5.691 1.00 52.42 C ATOM 242 O ASN A 14 20.449 10.575 5.912 1.00 32.11 O ATOM 243 CB ASN A 14 18.000 11.255 3.588 1.00 55.34 C ATOM 244 CG ASN A 14 18.270 11.045 2.110 1.00 54.12 C ATOM 245 OD1 ASN A 14 18.665 11.970 1.402 1.00 0.32 O ATOM 246 ND2 ASN A 14 18.058 9.821 1.639 1.00 63.12 N ATOM 0 H ASN A 14 16.629 9.368 4.388 1.00 35.44 H new ATOM 0 HA ASN A 14 19.334 9.596 3.879 1.00 14.12 H new ATOM 0 HB2 ASN A 14 16.924 11.317 3.753 1.00 55.34 H new ATOM 0 HB3 ASN A 14 18.426 12.209 3.900 1.00 55.34 H new ATOM 0 HD21 ASN A 14 18.223 9.618 0.653 1.00 63.12 H new ATOM 0 HD22 ASN A 14 17.730 9.084 2.263 1.00 63.12 H new ATOM 253 N PRO A 15 18.449 11.415 6.520 1.00 51.30 N ATOM 254 CA PRO A 15 18.939 12.042 7.752 1.00 5.31 C ATOM 255 C PRO A 15 19.320 11.016 8.814 1.00 2.14 C ATOM 256 O PRO A 15 20.389 11.103 9.419 1.00 5.33 O ATOM 257 CB PRO A 15 17.748 12.880 8.222 1.00 53.03 C ATOM 258 CG PRO A 15 16.555 12.205 7.637 1.00 61.31 C ATOM 259 CD PRO A 15 17.006 11.634 6.321 1.00 34.45 C ATOM 0 HA PRO A 15 19.845 12.623 7.580 1.00 5.31 H new ATOM 0 HB2 PRO A 15 17.691 12.912 9.310 1.00 53.03 H new ATOM 0 HB3 PRO A 15 17.828 13.911 7.877 1.00 53.03 H new ATOM 0 HG2 PRO A 15 16.188 11.420 8.298 1.00 61.31 H new ATOM 0 HG3 PRO A 15 15.737 12.911 7.496 1.00 61.31 H new ATOM 0 HD2 PRO A 15 16.487 10.704 6.087 1.00 34.45 H new ATOM 0 HD3 PRO A 15 16.814 12.322 5.498 1.00 34.45 H new ATOM 267 N ILE A 16 18.440 10.044 9.033 1.00 42.30 N ATOM 268 CA ILE A 16 18.687 9.000 10.020 1.00 23.32 C ATOM 269 C ILE A 16 20.003 8.282 9.744 1.00 15.05 C ATOM 270 O ILE A 16 20.618 7.721 10.650 1.00 12.43 O ATOM 271 CB ILE A 16 17.544 7.967 10.044 1.00 14.11 C ATOM 272 CG1 ILE A 16 16.221 8.645 10.402 1.00 44.24 C ATOM 273 CG2 ILE A 16 17.860 6.852 11.029 1.00 75.41 C ATOM 274 CD1 ILE A 16 15.007 7.788 10.120 1.00 3.11 C ATOM 0 H ILE A 16 17.551 9.958 8.541 1.00 42.30 H new ATOM 0 HA ILE A 16 18.742 9.491 10.992 1.00 23.32 H new ATOM 0 HB ILE A 16 17.447 7.530 9.050 1.00 14.11 H new ATOM 0 HG12 ILE A 16 16.232 8.909 11.460 1.00 44.24 H new ATOM 0 HG13 ILE A 16 16.136 9.576 9.842 1.00 44.24 H new ATOM 0 HG21 ILE A 16 17.044 6.130 11.035 1.00 75.41 H new ATOM 0 HG22 ILE A 16 18.783 6.354 10.731 1.00 75.41 H new ATOM 0 HG23 ILE A 16 17.980 7.272 12.028 1.00 75.41 H new ATOM 0 HD11 ILE A 16 14.105 8.333 10.398 1.00 3.11 H new ATOM 0 HD12 ILE A 16 14.972 7.545 9.058 1.00 3.11 H new ATOM 0 HD13 ILE A 16 15.069 6.868 10.701 1.00 3.11 H new ATOM 286 N PHE A 17 20.430 8.304 8.486 1.00 22.53 N ATOM 287 CA PHE A 17 21.674 7.655 8.089 1.00 75.03 C ATOM 288 C PHE A 17 22.803 8.674 7.966 1.00 21.31 C ATOM 289 O PHE A 17 23.979 8.337 8.115 1.00 54.01 O ATOM 290 CB PHE A 17 21.489 6.919 6.762 1.00 72.10 C ATOM 291 CG PHE A 17 22.745 6.265 6.258 1.00 12.33 C ATOM 292 CD1 PHE A 17 23.398 6.758 5.139 1.00 2.40 C ATOM 293 CD2 PHE A 17 23.272 5.158 6.903 1.00 25.12 C ATOM 294 CE1 PHE A 17 24.553 6.159 4.675 1.00 21.21 C ATOM 295 CE2 PHE A 17 24.427 4.556 6.444 1.00 63.24 C ATOM 296 CZ PHE A 17 25.068 5.056 5.327 1.00 42.30 C ATOM 0 H PHE A 17 19.933 8.764 7.724 1.00 22.53 H new ATOM 0 HA PHE A 17 21.941 6.934 8.861 1.00 75.03 H new ATOM 0 HB2 PHE A 17 20.716 6.159 6.882 1.00 72.10 H new ATOM 0 HB3 PHE A 17 21.130 7.624 6.012 1.00 72.10 H new ATOM 0 HD1 PHE A 17 22.999 7.620 4.624 1.00 2.40 H new ATOM 0 HD2 PHE A 17 22.774 4.761 7.775 1.00 25.12 H new ATOM 0 HE1 PHE A 17 25.053 6.553 3.803 1.00 21.21 H new ATOM 0 HE2 PHE A 17 24.829 3.695 6.958 1.00 63.24 H new ATOM 0 HZ PHE A 17 25.970 4.585 4.965 1.00 42.30 H new ATOM 306 N CYS A 18 22.439 9.922 7.692 1.00 34.24 N ATOM 307 CA CYS A 18 23.419 10.991 7.547 1.00 25.42 C ATOM 308 C CYS A 18 23.925 11.455 8.910 1.00 32.04 C ATOM 309 O CYS A 18 25.040 11.962 9.031 1.00 21.51 O ATOM 310 CB CYS A 18 22.809 12.172 6.789 1.00 50.24 C ATOM 311 SG CYS A 18 23.024 12.085 4.982 1.00 40.21 S ATOM 0 H CYS A 18 21.471 10.218 7.566 1.00 34.24 H new ATOM 0 HA CYS A 18 24.263 10.600 6.979 1.00 25.42 H new ATOM 0 HB2 CYS A 18 21.744 12.225 7.016 1.00 50.24 H new ATOM 0 HB3 CYS A 18 23.258 13.096 7.154 1.00 50.24 H new ATOM 0 HG CYS A 18 22.059 11.384 4.463 1.00 40.21 H new