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= -0.645 X(o=-0.64,f=-0.81) USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=-0.015) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ -160:sc= -0.0252 (180deg=-0.233) USER MOD Single : A 13 THR OG1 : rot 81:sc= 1.27 USER MOD Single : A 14 ASN : amide:sc= -0.103 X(o=-0.1,f=0) USER MOD Single : A 18 CYS SG : rot 88:sc=-0.00562 USER MOD ----------------------------------------------------------------- ATOM 33 N CYS A 3 5.798 1.446 -3.436 1.00 42.35 N ATOM 34 CA CYS A 3 6.389 2.614 -4.078 1.00 12.42 C ATOM 35 C CYS A 3 6.428 3.800 -3.118 1.00 71.24 C ATOM 36 O CYS A 3 7.499 4.256 -2.721 1.00 3.34 O ATOM 37 CB CYS A 3 5.600 2.986 -5.334 1.00 72.13 C ATOM 38 SG CYS A 3 5.283 1.585 -6.455 1.00 70.53 S ATOM 0 HA CYS A 3 7.411 2.364 -4.361 1.00 12.42 H new ATOM 0 HB2 CYS A 3 4.646 3.422 -5.035 1.00 72.13 H new ATOM 0 HB3 CYS A 3 6.146 3.757 -5.878 1.00 72.13 H new ATOM 0 HG CYS A 3 4.608 1.999 -7.486 1.00 70.53 H new ATOM 43 N ARG A 4 5.250 4.295 -2.750 1.00 14.21 N ATOM 44 CA ARG A 4 5.148 5.428 -1.839 1.00 1.45 C ATOM 45 C ARG A 4 5.958 5.179 -0.569 1.00 13.00 C ATOM 46 O ARG A 4 6.792 5.997 -0.184 1.00 73.41 O ATOM 47 CB ARG A 4 3.685 5.690 -1.479 1.00 34.42 C ATOM 48 CG ARG A 4 3.481 6.927 -0.619 1.00 51.42 C ATOM 49 CD ARG A 4 3.685 8.204 -1.421 1.00 20.23 C ATOM 50 NE ARG A 4 4.100 9.321 -0.577 1.00 30.40 N ATOM 51 CZ ARG A 4 4.068 10.590 -0.969 1.00 12.23 C ATOM 52 NH1 ARG A 4 3.641 10.901 -2.185 1.00 75.14 N1+ ATOM 53 NH2 ARG A 4 4.462 11.551 -0.143 1.00 2.41 N ATOM 0 H ARG A 4 4.353 3.929 -3.069 1.00 14.21 H new ATOM 0 HA ARG A 4 5.554 6.305 -2.343 1.00 1.45 H new ATOM 0 HB2 ARG A 4 3.107 5.797 -2.397 1.00 34.42 H new ATOM 0 HB3 ARG A 4 3.288 4.822 -0.952 1.00 34.42 H new ATOM 0 HG2 ARG A 4 2.475 6.917 -0.198 1.00 51.42 H new ATOM 0 HG3 ARG A 4 4.177 6.907 0.219 1.00 51.42 H new ATOM 0 HD2 ARG A 4 4.438 8.032 -2.191 1.00 20.23 H new ATOM 0 HD3 ARG A 4 2.758 8.462 -1.934 1.00 20.23 H new ATOM 0 HE ARG A 4 4.433 9.116 0.365 1.00 30.40 H new ATOM 0 HH11 ARG A 4 3.336 10.165 -2.822 1.00 75.14 H new ATOM 0 HH12 ARG A 4 3.617 11.876 -2.483 1.00 75.14 H new ATOM 0 HH21 ARG A 4 4.790 11.316 0.794 1.00 2.41 H new ATOM 0 HH22 ARG A 4 4.437 12.525 -0.445 1.00 2.41 H new ATOM 67 N GLN A 5 5.705 4.044 0.075 1.00 40.52 N ATOM 68 CA GLN A 5 6.410 3.689 1.301 1.00 31.05 C ATOM 69 C GLN A 5 7.919 3.782 1.108 1.00 52.32 C ATOM 70 O GLN A 5 8.632 4.314 1.959 1.00 60.25 O ATOM 71 CB GLN A 5 6.026 2.275 1.744 1.00 51.44 C ATOM 72 CG GLN A 5 6.168 2.047 3.239 1.00 40.23 C ATOM 73 CD GLN A 5 7.615 2.020 3.691 1.00 14.04 C ATOM 74 OE1 GLN A 5 8.026 2.812 4.540 1.00 64.00 O ATOM 75 NE2 GLN A 5 8.396 1.108 3.125 1.00 62.24 N ATOM 0 H GLN A 5 5.018 3.355 -0.231 1.00 40.52 H new ATOM 0 HA GLN A 5 6.118 4.397 2.076 1.00 31.05 H new ATOM 0 HB2 GLN A 5 4.994 2.079 1.451 1.00 51.44 H new ATOM 0 HB3 GLN A 5 6.650 1.555 1.214 1.00 51.44 H new ATOM 0 HG2 GLN A 5 5.639 2.835 3.775 1.00 40.23 H new ATOM 0 HG3 GLN A 5 5.690 1.104 3.506 1.00 40.23 H new ATOM 0 HE21 GLN A 5 8.013 0.472 2.426 1.00 62.24 H new ATOM 0 HE22 GLN A 5 9.379 1.043 3.389 1.00 62.24 H new ATOM 84 N TRP A 6 8.399 3.261 -0.015 1.00 74.22 N ATOM 85 CA TRP A 6 9.826 3.286 -0.320 1.00 54.14 C ATOM 86 C TRP A 6 10.327 4.719 -0.467 1.00 12.45 C ATOM 87 O TRP A 6 11.286 5.119 0.191 1.00 70.12 O ATOM 88 CB TRP A 6 10.108 2.500 -1.602 1.00 11.32 C ATOM 89 CG TRP A 6 11.525 2.624 -2.074 1.00 71.43 C ATOM 90 CD1 TRP A 6 12.656 2.415 -1.337 1.00 22.40 C ATOM 91 CD2 TRP A 6 11.962 2.986 -3.389 1.00 31.10 C ATOM 92 NE1 TRP A 6 13.770 2.626 -2.114 1.00 41.01 N ATOM 93 CE2 TRP A 6 13.370 2.976 -3.377 1.00 23.31 C ATOM 94 CE3 TRP A 6 11.300 3.315 -4.575 1.00 23.04 C ATOM 95 CZ2 TRP A 6 14.125 3.284 -4.506 1.00 21.50 C ATOM 96 CZ3 TRP A 6 12.051 3.621 -5.694 1.00 33.20 C ATOM 97 CH2 TRP A 6 13.452 3.603 -5.653 1.00 23.32 C ATOM 0 H TRP A 6 7.822 2.816 -0.729 1.00 74.22 H new ATOM 0 HA TRP A 6 10.357 2.819 0.509 1.00 54.14 H new ATOM 0 HB2 TRP A 6 9.880 1.448 -1.432 1.00 11.32 H new ATOM 0 HB3 TRP A 6 9.439 2.849 -2.388 1.00 11.32 H new ATOM 0 HD1 TRP A 6 12.672 2.126 -0.296 1.00 22.40 H new ATOM 0 HE1 TRP A 6 14.737 2.537 -1.801 1.00 41.01 H new ATOM 0 HE3 TRP A 6 10.221 3.330 -4.616 1.00 23.04 H new ATOM 0 HZ2 TRP A 6 15.205 3.271 -4.477 1.00 21.50 H new ATOM 0 HZ3 TRP A 6 11.550 3.878 -6.616 1.00 33.20 H new ATOM 0 HH2 TRP A 6 14.011 3.846 -6.545 1.00 23.32 H new ATOM 108 N GLN A 7 9.670 5.485 -1.332 1.00 64.21 N ATOM 109 CA GLN A 7 10.051 6.873 -1.564 1.00 32.52 C ATOM 110 C GLN A 7 10.147 7.639 -0.248 1.00 14.01 C ATOM 111 O GLN A 7 11.132 8.332 0.007 1.00 2.53 O ATOM 112 CB GLN A 7 9.041 7.553 -2.490 1.00 54.23 C ATOM 113 CG GLN A 7 8.830 6.818 -3.804 1.00 32.52 C ATOM 114 CD GLN A 7 8.820 7.751 -5.000 1.00 62.20 C ATOM 115 OE1 GLN A 7 8.166 8.794 -4.982 1.00 22.11 O ATOM 116 NE2 GLN A 7 9.547 7.379 -6.046 1.00 55.02 N ATOM 0 H GLN A 7 8.872 5.168 -1.883 1.00 64.21 H new ATOM 0 HA GLN A 7 11.032 6.879 -2.040 1.00 32.52 H new ATOM 0 HB2 GLN A 7 8.085 7.637 -1.973 1.00 54.23 H new ATOM 0 HB3 GLN A 7 9.379 8.567 -2.701 1.00 54.23 H new ATOM 0 HG2 GLN A 7 9.619 6.077 -3.932 1.00 32.52 H new ATOM 0 HG3 GLN A 7 7.886 6.274 -3.764 1.00 32.52 H new ATOM 0 HE21 GLN A 7 10.073 6.506 -6.017 1.00 55.02 H new ATOM 0 HE22 GLN A 7 9.579 7.966 -6.879 1.00 55.02 H new ATOM 125 N SER A 8 9.119 7.508 0.583 1.00 14.14 N ATOM 126 CA SER A 8 9.085 8.191 1.872 1.00 61.41 C ATOM 127 C SER A 8 10.153 7.635 2.809 1.00 40.42 C ATOM 128 O SER A 8 10.793 8.380 3.551 1.00 20.21 O ATOM 129 CB SER A 8 7.703 8.048 2.513 1.00 43.41 C ATOM 130 OG SER A 8 7.561 8.924 3.617 1.00 72.05 O ATOM 0 H SER A 8 8.298 6.935 0.388 1.00 14.14 H new ATOM 0 HA SER A 8 9.290 9.248 1.701 1.00 61.41 H new ATOM 0 HB2 SER A 8 6.932 8.262 1.773 1.00 43.41 H new ATOM 0 HB3 SER A 8 7.555 7.019 2.840 1.00 43.41 H new ATOM 0 HG SER A 8 6.669 8.815 4.009 1.00 72.05 H new ATOM 136 N LYS A 9 10.340 6.321 2.768 1.00 43.50 N ATOM 137 CA LYS A 9 11.331 5.662 3.612 1.00 3.15 C ATOM 138 C LYS A 9 12.727 6.216 3.344 1.00 35.40 C ATOM 139 O LYS A 9 13.504 6.440 4.273 1.00 42.33 O ATOM 140 CB LYS A 9 11.315 4.152 3.368 1.00 44.12 C ATOM 141 CG LYS A 9 12.433 3.408 4.079 1.00 60.21 C ATOM 142 CD LYS A 9 13.641 3.221 3.176 1.00 44.23 C ATOM 143 CE LYS A 9 13.560 1.917 2.400 1.00 21.23 C ATOM 144 NZ LYS A 9 13.755 0.733 3.282 1.00 24.15 N1+ ATOM 0 H LYS A 9 9.818 5.690 2.159 1.00 43.50 H new ATOM 0 HA LYS A 9 11.074 5.858 4.653 1.00 3.15 H new ATOM 0 HB2 LYS A 9 10.357 3.750 3.696 1.00 44.12 H new ATOM 0 HB3 LYS A 9 11.389 3.965 2.297 1.00 44.12 H new ATOM 0 HG2 LYS A 9 12.727 3.959 4.972 1.00 60.21 H new ATOM 0 HG3 LYS A 9 12.071 2.435 4.410 1.00 60.21 H new ATOM 0 HD2 LYS A 9 13.709 4.057 2.479 1.00 44.23 H new ATOM 0 HD3 LYS A 9 14.551 3.232 3.776 1.00 44.23 H new ATOM 0 HE2 LYS A 9 12.590 1.847 1.908 1.00 21.23 H new ATOM 0 HE3 LYS A 9 14.317 1.914 1.615 1.00 21.23 H new ATOM 0 HZ1 LYS A 9 14.030 -0.088 2.705 1.00 24.15 H new ATOM 0 HZ2 LYS A 9 14.504 0.936 3.975 1.00 24.15 H new ATOM 0 HZ3 LYS A 9 12.868 0.523 3.783 1.00 24.15 H new ATOM 158 N ILE A 10 13.038 6.435 2.071 1.00 72.33 N ATOM 159 CA ILE A 10 14.340 6.966 1.684 1.00 13.12 C ATOM 160 C ILE A 10 14.578 8.340 2.299 1.00 11.41 C ATOM 161 O ILE A 10 15.584 8.564 2.973 1.00 14.01 O ATOM 162 CB ILE A 10 14.472 7.069 0.154 1.00 73.15 C ATOM 163 CG1 ILE A 10 14.283 5.695 -0.492 1.00 11.34 C ATOM 164 CG2 ILE A 10 15.825 7.656 -0.222 1.00 73.02 C ATOM 165 CD1 ILE A 10 13.434 5.727 -1.743 1.00 61.55 C ATOM 0 H ILE A 10 12.407 6.253 1.290 1.00 72.33 H new ATOM 0 HA ILE A 10 15.090 6.270 2.059 1.00 13.12 H new ATOM 0 HB ILE A 10 13.692 7.733 -0.219 1.00 73.15 H new ATOM 0 HG12 ILE A 10 15.261 5.280 -0.737 1.00 11.34 H new ATOM 0 HG13 ILE A 10 13.823 5.022 0.232 1.00 11.34 H new ATOM 0 HG21 ILE A 10 15.904 7.723 -1.307 1.00 73.02 H new ATOM 0 HG22 ILE A 10 15.923 8.652 0.211 1.00 73.02 H new ATOM 0 HG23 ILE A 10 16.619 7.015 0.161 1.00 73.02 H new ATOM 0 HD11 ILE A 10 13.343 4.719 -2.147 1.00 61.55 H new ATOM 0 HD12 ILE A 10 12.443 6.112 -1.501 1.00 61.55 H new ATOM 0 HD13 ILE A 10 13.903 6.374 -2.485 1.00 61.55 H new ATOM 177 N ARG A 11 13.646 9.258 2.063 1.00 0.13 N ATOM 178 CA ARG A 11 13.754 10.611 2.594 1.00 65.51 C ATOM 179 C ARG A 11 13.954 10.587 4.107 1.00 41.44 C ATOM 180 O ARG A 11 14.550 11.501 4.678 1.00 72.44 O ATOM 181 CB ARG A 11 12.503 11.420 2.247 1.00 15.04 C ATOM 182 CG ARG A 11 12.486 11.932 0.816 1.00 21.32 C ATOM 183 CD ARG A 11 11.203 12.688 0.510 1.00 52.43 C ATOM 184 NE ARG A 11 11.008 13.823 1.408 1.00 75.41 N ATOM 185 CZ ARG A 11 10.081 14.756 1.223 1.00 32.22 C ATOM 186 NH1 ARG A 11 9.268 14.690 0.178 1.00 23.24 N1+ ATOM 187 NH2 ARG A 11 9.966 15.760 2.084 1.00 20.32 N ATOM 0 H ARG A 11 12.808 9.089 1.507 1.00 0.13 H new ATOM 0 HA ARG A 11 14.623 11.085 2.137 1.00 65.51 H new ATOM 0 HB2 ARG A 11 11.622 10.800 2.412 1.00 15.04 H new ATOM 0 HB3 ARG A 11 12.428 12.268 2.928 1.00 15.04 H new ATOM 0 HG2 ARG A 11 13.343 12.586 0.652 1.00 21.32 H new ATOM 0 HG3 ARG A 11 12.589 11.093 0.127 1.00 21.32 H new ATOM 0 HD2 ARG A 11 11.228 13.042 -0.521 1.00 52.43 H new ATOM 0 HD3 ARG A 11 10.354 12.010 0.594 1.00 52.43 H new ATOM 0 HE ARG A 11 11.617 13.904 2.222 1.00 75.41 H new ATOM 0 HH11 ARG A 11 9.353 13.921 -0.487 1.00 23.24 H new ATOM 0 HH12 ARG A 11 8.557 15.408 0.039 1.00 23.24 H new ATOM 0 HH21 ARG A 11 10.590 15.816 2.889 1.00 20.32 H new ATOM 0 HH22 ARG A 11 9.254 16.476 1.941 1.00 20.32 H new ATOM 201 N ARG A 12 13.451 9.538 4.748 1.00 51.21 N ATOM 202 CA ARG A 12 13.573 9.396 6.194 1.00 65.20 C ATOM 203 C ARG A 12 14.913 8.770 6.568 1.00 74.11 C ATOM 204 O ARG A 12 15.518 9.129 7.579 1.00 62.24 O ATOM 205 CB ARG A 12 12.428 8.542 6.743 1.00 65.24 C ATOM 206 CG ARG A 12 11.816 9.091 8.021 1.00 33.21 C ATOM 207 CD ARG A 12 10.470 9.748 7.758 1.00 44.21 C ATOM 208 NE ARG A 12 9.438 8.767 7.434 1.00 72.10 N ATOM 209 CZ ARG A 12 8.136 9.009 7.543 1.00 24.40 C ATOM 210 NH1 ARG A 12 7.710 10.192 7.963 1.00 42.44 N1+ ATOM 211 NH2 ARG A 12 7.257 8.065 7.229 1.00 3.22 N ATOM 0 H ARG A 12 12.955 8.774 4.289 1.00 51.21 H new ATOM 0 HA ARG A 12 13.520 10.391 6.637 1.00 65.20 H new ATOM 0 HB2 ARG A 12 11.650 8.461 5.984 1.00 65.24 H new ATOM 0 HB3 ARG A 12 12.796 7.533 6.931 1.00 65.24 H new ATOM 0 HG2 ARG A 12 11.693 8.283 8.743 1.00 33.21 H new ATOM 0 HG3 ARG A 12 12.495 9.817 8.468 1.00 33.21 H new ATOM 0 HD2 ARG A 12 10.166 10.317 8.637 1.00 44.21 H new ATOM 0 HD3 ARG A 12 10.567 10.457 6.936 1.00 44.21 H new ATOM 0 HE ARG A 12 9.732 7.847 7.107 1.00 72.10 H new ATOM 0 HH11 ARG A 12 8.382 10.920 8.204 1.00 42.44 H new ATOM 0 HH12 ARG A 12 6.710 10.374 8.045 1.00 42.44 H new ATOM 0 HH21 ARG A 12 7.581 7.154 6.904 1.00 3.22 H new ATOM 0 HH22 ARG A 12 6.258 8.251 7.313 1.00 3.22 H new ATOM 225 N THR A 13 15.372 7.830 5.747 1.00 63.21 N ATOM 226 CA THR A 13 16.638 7.152 5.992 1.00 61.45 C ATOM 227 C THR A 13 17.819 8.064 5.678 1.00 65.10 C ATOM 228 O THR A 13 18.907 7.896 6.225 1.00 25.05 O ATOM 229 CB THR A 13 16.759 5.866 5.152 1.00 32.44 C ATOM 230 OG1 THR A 13 15.537 5.123 5.217 1.00 33.43 O ATOM 231 CG2 THR A 13 17.911 5.004 5.647 1.00 72.25 C ATOM 0 H THR A 13 14.885 7.521 4.906 1.00 63.21 H new ATOM 0 HA THR A 13 16.656 6.889 7.050 1.00 61.45 H new ATOM 0 HB THR A 13 16.957 6.149 4.118 1.00 32.44 H new ATOM 0 HG1 THR A 13 14.889 5.503 4.587 1.00 33.43 H new ATOM 0 HG21 THR A 13 17.977 4.102 5.039 1.00 72.25 H new ATOM 0 HG22 THR A 13 18.843 5.563 5.569 1.00 72.25 H new ATOM 0 HG23 THR A 13 17.739 4.729 6.688 1.00 72.25 H new ATOM 239 N ASN A 14 17.595 9.030 4.793 1.00 35.44 N ATOM 240 CA ASN A 14 18.642 9.969 4.407 1.00 14.12 C ATOM 241 C ASN A 14 19.283 10.607 5.637 1.00 52.42 C ATOM 242 O ASN A 14 20.482 10.473 5.882 1.00 32.11 O ATOM 243 CB ASN A 14 18.069 11.057 3.495 1.00 55.34 C ATOM 244 CG ASN A 14 18.391 10.814 2.033 1.00 54.12 C ATOM 245 OD1 ASN A 14 18.796 11.729 1.315 1.00 0.32 O ATOM 246 ND2 ASN A 14 18.212 9.577 1.585 1.00 63.12 N ATOM 0 H ASN A 14 16.699 9.183 4.330 1.00 35.44 H new ATOM 0 HA ASN A 14 19.409 9.416 3.865 1.00 14.12 H new ATOM 0 HB2 ASN A 14 16.988 11.103 3.623 1.00 55.34 H new ATOM 0 HB3 ASN A 14 18.467 12.026 3.796 1.00 55.34 H new ATOM 0 HD21 ASN A 14 18.412 9.354 0.610 1.00 63.12 H new ATOM 0 HD22 ASN A 14 17.875 8.850 2.216 1.00 63.12 H new ATOM 253 N PRO A 15 18.465 11.317 6.429 1.00 51.30 N ATOM 254 CA PRO A 15 18.929 11.988 7.647 1.00 5.31 C ATOM 255 C PRO A 15 19.299 10.999 8.748 1.00 2.14 C ATOM 256 O PRO A 15 20.358 11.115 9.367 1.00 5.33 O ATOM 257 CB PRO A 15 17.723 12.831 8.068 1.00 53.03 C ATOM 258 CG PRO A 15 16.547 12.128 7.486 1.00 61.31 C ATOM 259 CD PRO A 15 17.025 11.517 6.197 1.00 34.45 C ATOM 0 HA PRO A 15 19.834 12.571 7.473 1.00 5.31 H new ATOM 0 HB2 PRO A 15 17.647 12.898 9.153 1.00 53.03 H new ATOM 0 HB3 PRO A 15 17.801 13.850 7.690 1.00 53.03 H new ATOM 0 HG2 PRO A 15 16.174 11.362 8.166 1.00 61.31 H new ATOM 0 HG3 PRO A 15 15.726 12.823 7.308 1.00 61.31 H new ATOM 0 HD2 PRO A 15 16.517 10.576 5.986 1.00 34.45 H new ATOM 0 HD3 PRO A 15 16.842 12.176 5.348 1.00 34.45 H new ATOM 267 N ILE A 16 18.423 10.030 8.985 1.00 42.30 N ATOM 268 CA ILE A 16 18.660 9.022 10.010 1.00 23.32 C ATOM 269 C ILE A 16 19.986 8.304 9.781 1.00 15.05 C ATOM 270 O ILE A 16 20.589 7.778 10.715 1.00 12.43 O ATOM 271 CB ILE A 16 17.525 7.981 10.049 1.00 14.11 C ATOM 272 CG1 ILE A 16 16.191 8.660 10.363 1.00 44.24 C ATOM 273 CG2 ILE A 16 17.831 6.902 11.076 1.00 75.41 C ATOM 274 CD1 ILE A 16 14.988 7.785 10.090 1.00 3.11 C ATOM 0 H ILE A 16 17.543 9.921 8.481 1.00 42.30 H new ATOM 0 HA ILE A 16 18.695 9.546 10.965 1.00 23.32 H new ATOM 0 HB ILE A 16 17.450 7.511 9.069 1.00 14.11 H new ATOM 0 HG12 ILE A 16 16.183 8.958 11.411 1.00 44.24 H new ATOM 0 HG13 ILE A 16 16.109 9.572 9.771 1.00 44.24 H new ATOM 0 HG21 ILE A 16 17.020 6.174 11.092 1.00 75.41 H new ATOM 0 HG22 ILE A 16 18.763 6.402 10.812 1.00 75.41 H new ATOM 0 HG23 ILE A 16 17.930 7.356 12.062 1.00 75.41 H new ATOM 0 HD11 ILE A 16 14.077 8.332 10.335 1.00 3.11 H new ATOM 0 HD12 ILE A 16 14.972 7.507 9.036 1.00 3.11 H new ATOM 0 HD13 ILE A 16 15.047 6.885 10.702 1.00 3.11 H new ATOM 286 N PHE A 17 20.433 8.287 8.530 1.00 22.53 N ATOM 287 CA PHE A 17 21.689 7.635 8.176 1.00 75.03 C ATOM 288 C PHE A 17 22.812 8.657 8.038 1.00 21.31 C ATOM 289 O PHE A 17 23.987 8.334 8.217 1.00 54.01 O ATOM 290 CB PHE A 17 21.531 6.854 6.870 1.00 72.10 C ATOM 291 CG PHE A 17 22.801 6.198 6.407 1.00 12.33 C ATOM 292 CD1 PHE A 17 23.218 6.320 5.091 1.00 2.40 C ATOM 293 CD2 PHE A 17 23.577 5.461 7.286 1.00 25.12 C ATOM 294 CE1 PHE A 17 24.386 5.718 4.661 1.00 21.21 C ATOM 295 CE2 PHE A 17 24.746 4.858 6.863 1.00 63.24 C ATOM 296 CZ PHE A 17 25.150 4.986 5.548 1.00 42.30 C ATOM 0 H PHE A 17 19.945 8.717 7.744 1.00 22.53 H new ATOM 0 HA PHE A 17 21.949 6.942 8.977 1.00 75.03 H new ATOM 0 HB2 PHE A 17 20.764 6.091 7.003 1.00 72.10 H new ATOM 0 HB3 PHE A 17 21.176 7.530 6.092 1.00 72.10 H new ATOM 0 HD1 PHE A 17 22.624 6.892 4.393 1.00 2.40 H new ATOM 0 HD2 PHE A 17 23.265 5.356 8.315 1.00 25.12 H new ATOM 0 HE1 PHE A 17 24.700 5.820 3.633 1.00 21.21 H new ATOM 0 HE2 PHE A 17 25.343 4.288 7.559 1.00 63.24 H new ATOM 0 HZ PHE A 17 26.062 4.514 5.214 1.00 42.30 H new ATOM 306 N CYS A 18 22.444 9.893 7.717 1.00 34.24 N ATOM 307 CA CYS A 18 23.419 10.964 7.554 1.00 25.42 C ATOM 308 C CYS A 18 23.931 11.447 8.909 1.00 32.04 C ATOM 309 O CYS A 18 25.093 11.829 9.045 1.00 21.51 O ATOM 310 CB CYS A 18 22.801 12.132 6.784 1.00 50.24 C ATOM 311 SG CYS A 18 23.074 12.065 4.984 1.00 40.21 S ATOM 0 H CYS A 18 21.476 10.177 7.565 1.00 34.24 H new ATOM 0 HA CYS A 18 24.262 10.569 6.987 1.00 25.42 H new ATOM 0 HB2 CYS A 18 21.728 12.153 6.977 1.00 50.24 H new ATOM 0 HB3 CYS A 18 23.213 13.065 7.169 1.00 50.24 H new ATOM 0 HG CYS A 18 22.120 11.380 4.426 1.00 40.21 H new