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= -0.507 K(o=-0.51,f=-2.4) USER MOD Single : A 7 GLN : amide:sc= -0.188 X(o=-0.19,f=-0.0047) USER MOD Single : A 8 SER OG : rot -57:sc= 0.156 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 90:sc= 1.28 USER MOD Single : A 14 ASN : amide:sc= -0.108 X(o=-0.11,f=0) USER MOD Single : A 18 CYS SG : rot 88:sc= -0.0513 USER MOD ----------------------------------------------------------------- ATOM 33 N CYS A 3 5.915 1.330 -3.527 1.00 42.35 N ATOM 34 CA CYS A 3 6.550 2.449 -4.214 1.00 12.42 C ATOM 35 C CYS A 3 6.501 3.712 -3.360 1.00 71.24 C ATOM 36 O CYS A 3 7.528 4.335 -3.095 1.00 3.34 O ATOM 37 CB CYS A 3 5.866 2.703 -5.559 1.00 72.13 C ATOM 38 SG CYS A 3 6.081 1.357 -6.768 1.00 70.53 S ATOM 0 HA CYS A 3 7.594 2.190 -4.387 1.00 12.42 H new ATOM 0 HB2 CYS A 3 4.800 2.858 -5.389 1.00 72.13 H new ATOM 0 HB3 CYS A 3 6.258 3.626 -5.985 1.00 72.13 H new ATOM 0 HG CYS A 3 5.466 1.663 -7.872 1.00 70.53 H new ATOM 43 N ARG A 4 5.297 4.083 -2.932 1.00 14.21 N ATOM 44 CA ARG A 4 5.113 5.272 -2.108 1.00 1.45 C ATOM 45 C ARG A 4 5.867 5.141 -0.788 1.00 13.00 C ATOM 46 O ARG A 4 6.626 6.031 -0.405 1.00 73.41 O ATOM 47 CB ARG A 4 3.626 5.505 -1.838 1.00 34.42 C ATOM 48 CG ARG A 4 3.222 6.970 -1.877 1.00 51.42 C ATOM 49 CD ARG A 4 3.961 7.780 -0.821 1.00 20.23 C ATOM 50 NE ARG A 4 4.998 8.623 -1.407 1.00 30.40 N ATOM 51 CZ ARG A 4 5.564 9.642 -0.769 1.00 12.23 C ATOM 52 NH1 ARG A 4 5.194 9.941 0.469 1.00 75.14 N1+ ATOM 53 NH2 ARG A 4 6.503 10.363 -1.369 1.00 2.41 N ATOM 0 H ARG A 4 4.436 3.578 -3.142 1.00 14.21 H new ATOM 0 HA ARG A 4 5.515 6.127 -2.652 1.00 1.45 H new ATOM 0 HB2 ARG A 4 3.041 4.956 -2.576 1.00 34.42 H new ATOM 0 HB3 ARG A 4 3.374 5.093 -0.861 1.00 34.42 H new ATOM 0 HG2 ARG A 4 3.432 7.380 -2.865 1.00 51.42 H new ATOM 0 HG3 ARG A 4 2.147 7.057 -1.718 1.00 51.42 H new ATOM 0 HD2 ARG A 4 3.250 8.403 -0.279 1.00 20.23 H new ATOM 0 HD3 ARG A 4 4.411 7.104 -0.094 1.00 20.23 H new ATOM 0 HE ARG A 4 5.305 8.419 -2.358 1.00 30.40 H new ATOM 0 HH11 ARG A 4 4.473 9.388 0.934 1.00 75.14 H new ATOM 0 HH12 ARG A 4 5.630 10.724 0.957 1.00 75.14 H new ATOM 0 HH21 ARG A 4 6.791 10.135 -2.321 1.00 2.41 H new ATOM 0 HH22 ARG A 4 6.937 11.145 -0.878 1.00 2.41 H new ATOM 67 N GLN A 5 5.651 4.026 -0.098 1.00 40.52 N ATOM 68 CA GLN A 5 6.309 3.781 1.180 1.00 31.05 C ATOM 69 C GLN A 5 7.825 3.864 1.037 1.00 52.32 C ATOM 70 O GLN A 5 8.511 4.404 1.905 1.00 60.25 O ATOM 71 CB GLN A 5 5.912 2.408 1.726 1.00 51.44 C ATOM 72 CG GLN A 5 6.613 2.044 3.026 1.00 40.23 C ATOM 73 CD GLN A 5 6.346 3.045 4.133 1.00 14.04 C ATOM 74 OE1 GLN A 5 5.432 3.864 4.037 1.00 64.00 O ATOM 75 NE2 GLN A 5 7.143 2.983 5.192 1.00 62.24 N ATOM 0 H GLN A 5 5.026 3.279 -0.402 1.00 40.52 H new ATOM 0 HA GLN A 5 5.986 4.551 1.880 1.00 31.05 H new ATOM 0 HB2 GLN A 5 4.834 2.388 1.886 1.00 51.44 H new ATOM 0 HB3 GLN A 5 6.137 1.649 0.977 1.00 51.44 H new ATOM 0 HG2 GLN A 5 6.284 1.056 3.348 1.00 40.23 H new ATOM 0 HG3 GLN A 5 7.687 1.981 2.850 1.00 40.23 H new ATOM 0 HE21 GLN A 5 7.888 2.288 5.229 1.00 62.24 H new ATOM 0 HE22 GLN A 5 7.010 3.631 5.969 1.00 62.24 H new ATOM 84 N TRP A 6 8.341 3.328 -0.063 1.00 74.22 N ATOM 85 CA TRP A 6 9.776 3.342 -0.319 1.00 54.14 C ATOM 86 C TRP A 6 10.288 4.771 -0.468 1.00 12.45 C ATOM 87 O TRP A 6 11.259 5.161 0.180 1.00 70.12 O ATOM 88 CB TRP A 6 10.099 2.538 -1.580 1.00 11.32 C ATOM 89 CG TRP A 6 11.533 2.646 -2.003 1.00 71.43 C ATOM 90 CD1 TRP A 6 12.635 2.431 -1.226 1.00 22.40 C ATOM 91 CD2 TRP A 6 12.018 2.997 -3.304 1.00 31.10 C ATOM 92 NE1 TRP A 6 13.776 2.627 -1.965 1.00 41.01 N ATOM 93 CE2 TRP A 6 13.425 2.975 -3.242 1.00 23.31 C ATOM 94 CE3 TRP A 6 11.401 3.326 -4.513 1.00 23.04 C ATOM 95 CZ2 TRP A 6 14.223 3.270 -4.346 1.00 21.50 C ATOM 96 CZ3 TRP A 6 12.194 3.619 -5.607 1.00 33.20 C ATOM 97 CH2 TRP A 6 13.592 3.589 -5.518 1.00 23.32 C ATOM 0 H TRP A 6 7.787 2.878 -0.792 1.00 74.22 H new ATOM 0 HA TRP A 6 10.276 2.883 0.534 1.00 54.14 H new ATOM 0 HB2 TRP A 6 9.857 1.490 -1.405 1.00 11.32 H new ATOM 0 HB3 TRP A 6 9.461 2.881 -2.394 1.00 11.32 H new ATOM 0 HD1 TRP A 6 12.613 2.148 -0.184 1.00 22.40 H new ATOM 0 HE1 TRP A 6 14.730 2.529 -1.619 1.00 41.01 H new ATOM 0 HE3 TRP A 6 10.324 3.351 -4.592 1.00 23.04 H new ATOM 0 HZ2 TRP A 6 15.301 3.248 -4.279 1.00 21.50 H new ATOM 0 HZ3 TRP A 6 11.728 3.876 -6.547 1.00 33.20 H new ATOM 0 HH2 TRP A 6 14.183 3.822 -6.391 1.00 23.32 H new ATOM 108 N GLN A 7 9.629 5.545 -1.323 1.00 64.21 N ATOM 109 CA GLN A 7 10.019 6.931 -1.556 1.00 32.52 C ATOM 110 C GLN A 7 10.128 7.694 -0.239 1.00 14.01 C ATOM 111 O GLN A 7 11.122 8.374 0.016 1.00 2.53 O ATOM 112 CB GLN A 7 9.010 7.619 -2.476 1.00 54.23 C ATOM 113 CG GLN A 7 9.048 7.111 -3.908 1.00 32.52 C ATOM 114 CD GLN A 7 10.120 7.787 -4.741 1.00 62.20 C ATOM 115 OE1 GLN A 7 10.992 7.128 -5.305 1.00 22.11 O ATOM 116 NE2 GLN A 7 10.059 9.112 -4.820 1.00 55.02 N ATOM 0 H GLN A 7 8.823 5.237 -1.866 1.00 64.21 H new ATOM 0 HA GLN A 7 10.997 6.931 -2.037 1.00 32.52 H new ATOM 0 HB2 GLN A 7 8.007 7.474 -2.074 1.00 54.23 H new ATOM 0 HB3 GLN A 7 9.202 8.692 -2.475 1.00 54.23 H new ATOM 0 HG2 GLN A 7 9.222 6.035 -3.903 1.00 32.52 H new ATOM 0 HG3 GLN A 7 8.076 7.274 -4.373 1.00 32.52 H new ATOM 0 HE21 GLN A 7 9.318 9.618 -4.336 1.00 55.02 H new ATOM 0 HE22 GLN A 7 10.753 9.623 -5.365 1.00 55.02 H new ATOM 125 N SER A 8 9.098 7.577 0.593 1.00 14.14 N ATOM 126 CA SER A 8 9.077 8.260 1.882 1.00 61.41 C ATOM 127 C SER A 8 10.107 7.658 2.833 1.00 40.42 C ATOM 128 O SER A 8 10.743 8.371 3.609 1.00 20.21 O ATOM 129 CB SER A 8 7.681 8.175 2.504 1.00 43.41 C ATOM 130 OG SER A 8 7.550 7.015 3.306 1.00 72.05 O ATOM 0 H SER A 8 8.268 7.017 0.398 1.00 14.14 H new ATOM 0 HA SER A 8 9.331 9.307 1.715 1.00 61.41 H new ATOM 0 HB2 SER A 8 7.494 9.062 3.109 1.00 43.41 H new ATOM 0 HB3 SER A 8 6.928 8.163 1.716 1.00 43.41 H new ATOM 0 HG SER A 8 7.746 6.221 2.767 1.00 72.05 H new ATOM 136 N LYS A 9 10.265 6.340 2.767 1.00 43.50 N ATOM 137 CA LYS A 9 11.218 5.640 3.619 1.00 3.15 C ATOM 138 C LYS A 9 12.638 6.145 3.380 1.00 35.40 C ATOM 139 O LYS A 9 13.452 6.198 4.301 1.00 42.33 O ATOM 140 CB LYS A 9 11.152 4.133 3.363 1.00 44.12 C ATOM 141 CG LYS A 9 11.978 3.313 4.339 1.00 60.21 C ATOM 142 CD LYS A 9 11.323 1.973 4.634 1.00 44.23 C ATOM 143 CE LYS A 9 11.636 1.499 6.045 1.00 21.23 C ATOM 144 NZ LYS A 9 10.974 0.201 6.353 1.00 24.15 N1+ ATOM 0 H LYS A 9 9.745 5.735 2.132 1.00 43.50 H new ATOM 0 HA LYS A 9 10.951 5.838 4.657 1.00 3.15 H new ATOM 0 HB2 LYS A 9 10.113 3.809 3.418 1.00 44.12 H new ATOM 0 HB3 LYS A 9 11.496 3.930 2.349 1.00 44.12 H new ATOM 0 HG2 LYS A 9 12.974 3.150 3.927 1.00 60.21 H new ATOM 0 HG3 LYS A 9 12.105 3.870 5.268 1.00 60.21 H new ATOM 0 HD2 LYS A 9 10.244 2.059 4.509 1.00 44.23 H new ATOM 0 HD3 LYS A 9 11.669 1.231 3.914 1.00 44.23 H new ATOM 0 HE2 LYS A 9 12.715 1.393 6.162 1.00 21.23 H new ATOM 0 HE3 LYS A 9 11.310 2.252 6.762 1.00 21.23 H new ATOM 0 HZ1 LYS A 9 11.212 -0.088 7.323 1.00 24.15 H new ATOM 0 HZ2 LYS A 9 9.943 0.308 6.266 1.00 24.15 H new ATOM 0 HZ3 LYS A 9 11.304 -0.524 5.685 1.00 24.15 H new ATOM 158 N ILE A 10 12.926 6.517 2.136 1.00 72.33 N ATOM 159 CA ILE A 10 14.245 7.021 1.777 1.00 13.12 C ATOM 160 C ILE A 10 14.492 8.399 2.382 1.00 11.41 C ATOM 161 O ILE A 10 15.496 8.619 3.061 1.00 14.01 O ATOM 162 CB ILE A 10 14.419 7.106 0.249 1.00 73.15 C ATOM 163 CG1 ILE A 10 14.225 5.727 -0.386 1.00 11.34 C ATOM 164 CG2 ILE A 10 15.789 7.668 -0.099 1.00 73.02 C ATOM 165 CD1 ILE A 10 13.424 5.760 -1.669 1.00 61.55 C ATOM 0 H ILE A 10 12.264 6.478 1.361 1.00 72.33 H new ATOM 0 HA ILE A 10 14.971 6.315 2.179 1.00 13.12 H new ATOM 0 HB ILE A 10 13.661 7.779 -0.151 1.00 73.15 H new ATOM 0 HG12 ILE A 10 15.202 5.288 -0.588 1.00 11.34 H new ATOM 0 HG13 ILE A 10 13.724 5.074 0.329 1.00 11.34 H new ATOM 0 HG21 ILE A 10 15.896 7.721 -1.182 1.00 73.02 H new ATOM 0 HG22 ILE A 10 15.891 8.667 0.325 1.00 73.02 H new ATOM 0 HG23 ILE A 10 16.563 7.019 0.310 1.00 73.02 H new ATOM 0 HD11 ILE A 10 13.326 4.748 -2.063 1.00 61.55 H new ATOM 0 HD12 ILE A 10 12.434 6.169 -1.469 1.00 61.55 H new ATOM 0 HD13 ILE A 10 13.934 6.387 -2.401 1.00 61.55 H new ATOM 177 N ARG A 11 13.568 9.321 2.136 1.00 0.13 N ATOM 178 CA ARG A 11 13.686 10.678 2.657 1.00 65.51 C ATOM 179 C ARG A 11 13.930 10.662 4.163 1.00 41.44 C ATOM 180 O ARG A 11 14.577 11.557 4.707 1.00 72.44 O ATOM 181 CB ARG A 11 12.420 11.478 2.344 1.00 15.04 C ATOM 182 CG ARG A 11 12.269 11.828 0.873 1.00 21.32 C ATOM 183 CD ARG A 11 10.853 12.280 0.550 1.00 52.43 C ATOM 184 NE ARG A 11 10.551 13.589 1.122 1.00 75.41 N ATOM 185 CZ ARG A 11 9.571 14.372 0.689 1.00 32.22 C ATOM 186 NH1 ARG A 11 8.800 13.980 -0.316 1.00 23.24 N1+ ATOM 187 NH2 ARG A 11 9.358 15.550 1.261 1.00 20.32 N ATOM 0 H ARG A 11 12.730 9.154 1.580 1.00 0.13 H new ATOM 0 HA ARG A 11 14.538 11.154 2.173 1.00 65.51 H new ATOM 0 HB2 ARG A 11 11.550 10.905 2.663 1.00 15.04 H new ATOM 0 HB3 ARG A 11 12.428 12.398 2.929 1.00 15.04 H new ATOM 0 HG2 ARG A 11 12.973 12.618 0.612 1.00 21.32 H new ATOM 0 HG3 ARG A 11 12.523 10.961 0.264 1.00 21.32 H new ATOM 0 HD2 ARG A 11 10.723 12.319 -0.532 1.00 52.43 H new ATOM 0 HD3 ARG A 11 10.143 11.546 0.930 1.00 52.43 H new ATOM 0 HE ARG A 11 11.125 13.920 1.897 1.00 75.41 H new ATOM 0 HH11 ARG A 11 8.959 13.075 -0.758 1.00 23.24 H new ATOM 0 HH12 ARG A 11 8.047 14.584 -0.647 1.00 23.24 H new ATOM 0 HH21 ARG A 11 9.948 15.855 2.035 1.00 20.32 H new ATOM 0 HH22 ARG A 11 8.604 16.150 0.927 1.00 20.32 H new ATOM 201 N ARG A 12 13.408 9.638 4.832 1.00 51.21 N ATOM 202 CA ARG A 12 13.568 9.507 6.275 1.00 65.20 C ATOM 203 C ARG A 12 14.908 8.862 6.616 1.00 74.11 C ATOM 204 O ARG A 12 15.533 9.198 7.623 1.00 62.24 O ATOM 205 CB ARG A 12 12.425 8.677 6.863 1.00 65.24 C ATOM 206 CG ARG A 12 11.154 9.475 7.104 1.00 33.21 C ATOM 207 CD ARG A 12 10.238 8.776 8.095 1.00 44.21 C ATOM 208 NE ARG A 12 9.721 7.516 7.569 1.00 72.10 N ATOM 209 CZ ARG A 12 8.741 6.827 8.141 1.00 24.40 C ATOM 210 NH1 ARG A 12 8.171 7.275 9.252 1.00 42.44 N1+ ATOM 211 NH2 ARG A 12 8.325 5.687 7.602 1.00 3.22 N ATOM 0 H ARG A 12 12.871 8.888 4.397 1.00 51.21 H new ATOM 0 HA ARG A 12 13.544 10.506 6.711 1.00 65.20 H new ATOM 0 HB2 ARG A 12 12.203 7.851 6.188 1.00 65.24 H new ATOM 0 HB3 ARG A 12 12.753 8.239 7.806 1.00 65.24 H new ATOM 0 HG2 ARG A 12 11.411 10.465 7.480 1.00 33.21 H new ATOM 0 HG3 ARG A 12 10.629 9.619 6.160 1.00 33.21 H new ATOM 0 HD2 ARG A 12 10.782 8.586 9.020 1.00 44.21 H new ATOM 0 HD3 ARG A 12 9.405 9.433 8.344 1.00 44.21 H new ATOM 0 HE ARG A 12 10.136 7.144 6.714 1.00 72.10 H new ATOM 0 HH11 ARG A 12 8.485 8.151 9.669 1.00 42.44 H new ATOM 0 HH12 ARG A 12 7.418 6.743 9.689 1.00 42.44 H new ATOM 0 HH21 ARG A 12 8.759 5.339 6.747 1.00 3.22 H new ATOM 0 HH22 ARG A 12 7.572 5.159 8.043 1.00 3.22 H new ATOM 225 N THR A 13 15.344 7.933 5.771 1.00 63.21 N ATOM 226 CA THR A 13 16.608 7.239 5.984 1.00 61.45 C ATOM 227 C THR A 13 17.792 8.146 5.668 1.00 65.10 C ATOM 228 O THR A 13 18.888 7.957 6.195 1.00 25.05 O ATOM 229 CB THR A 13 16.704 5.968 5.119 1.00 32.44 C ATOM 230 OG1 THR A 13 15.614 5.089 5.418 1.00 33.43 O ATOM 231 CG2 THR A 13 18.023 5.249 5.358 1.00 72.25 C ATOM 0 H THR A 13 14.840 7.644 4.933 1.00 63.21 H new ATOM 0 HA THR A 13 16.640 6.956 7.036 1.00 61.45 H new ATOM 0 HB THR A 13 16.655 6.263 4.071 1.00 32.44 H new ATOM 0 HG1 THR A 13 14.855 5.298 4.834 1.00 33.43 H new ATOM 0 HG21 THR A 13 18.068 4.355 4.736 1.00 72.25 H new ATOM 0 HG22 THR A 13 18.850 5.911 5.101 1.00 72.25 H new ATOM 0 HG23 THR A 13 18.098 4.965 6.408 1.00 72.25 H new ATOM 239 N ASN A 14 17.565 9.130 4.805 1.00 35.44 N ATOM 240 CA ASN A 14 18.614 10.067 4.419 1.00 14.12 C ATOM 241 C ASN A 14 19.279 10.675 5.650 1.00 52.42 C ATOM 242 O ASN A 14 20.481 10.526 5.874 1.00 32.11 O ATOM 243 CB ASN A 14 18.038 11.176 3.536 1.00 55.34 C ATOM 244 CG ASN A 14 18.319 10.948 2.064 1.00 54.12 C ATOM 245 OD1 ASN A 14 18.719 11.864 1.348 1.00 0.32 O ATOM 246 ND2 ASN A 14 18.109 9.719 1.605 1.00 63.12 N ATOM 0 H ASN A 14 16.663 9.300 4.359 1.00 35.44 H new ATOM 0 HA ASN A 14 19.367 9.518 3.854 1.00 14.12 H new ATOM 0 HB2 ASN A 14 16.961 11.238 3.692 1.00 55.34 H new ATOM 0 HB3 ASN A 14 18.460 12.134 3.839 1.00 55.34 H new ATOM 0 HD21 ASN A 14 18.280 9.505 0.622 1.00 63.12 H new ATOM 0 HD22 ASN A 14 17.777 8.989 2.235 1.00 63.12 H new ATOM 253 N PRO A 15 18.481 11.377 6.468 1.00 51.30 N ATOM 254 CA PRO A 15 18.971 12.021 7.691 1.00 5.31 C ATOM 255 C PRO A 15 19.348 11.010 8.767 1.00 2.14 C ATOM 256 O PRO A 15 20.417 11.104 9.372 1.00 5.33 O ATOM 257 CB PRO A 15 17.780 12.868 8.146 1.00 53.03 C ATOM 258 CG PRO A 15 16.587 12.186 7.569 1.00 61.31 C ATOM 259 CD PRO A 15 17.040 11.596 6.263 1.00 34.45 C ATOM 0 HA PRO A 15 19.879 12.598 7.513 1.00 5.31 H new ATOM 0 HB2 PRO A 15 17.721 12.916 9.233 1.00 53.03 H new ATOM 0 HB3 PRO A 15 17.863 13.893 7.785 1.00 53.03 H new ATOM 0 HG2 PRO A 15 16.218 11.411 8.240 1.00 61.31 H new ATOM 0 HG3 PRO A 15 15.770 12.891 7.416 1.00 61.31 H new ATOM 0 HD2 PRO A 15 16.520 10.664 6.041 1.00 34.45 H new ATOM 0 HD3 PRO A 15 16.851 12.273 5.430 1.00 34.45 H new ATOM 267 N ILE A 16 18.467 10.044 9.001 1.00 42.30 N ATOM 268 CA ILE A 16 18.709 9.015 10.003 1.00 23.32 C ATOM 269 C ILE A 16 20.024 8.289 9.739 1.00 15.05 C ATOM 270 O ILE A 16 20.638 7.741 10.655 1.00 12.43 O ATOM 271 CB ILE A 16 17.565 7.984 10.041 1.00 14.11 C ATOM 272 CG1 ILE A 16 16.243 8.670 10.388 1.00 44.24 C ATOM 273 CG2 ILE A 16 17.877 6.884 11.044 1.00 75.41 C ATOM 274 CD1 ILE A 16 15.027 7.812 10.118 1.00 3.11 C ATOM 0 H ILE A 16 17.578 9.953 8.509 1.00 42.30 H new ATOM 0 HA ILE A 16 18.763 9.521 10.967 1.00 23.32 H new ATOM 0 HB ILE A 16 17.470 7.532 9.054 1.00 14.11 H new ATOM 0 HG12 ILE A 16 16.254 8.949 11.442 1.00 44.24 H new ATOM 0 HG13 ILE A 16 16.161 9.593 9.814 1.00 44.24 H new ATOM 0 HG21 ILE A 16 17.060 6.163 11.060 1.00 75.41 H new ATOM 0 HG22 ILE A 16 18.800 6.380 10.756 1.00 75.41 H new ATOM 0 HG23 ILE A 16 17.996 7.319 12.036 1.00 75.41 H new ATOM 0 HD11 ILE A 16 14.126 8.363 10.388 1.00 3.11 H new ATOM 0 HD12 ILE A 16 14.992 7.554 9.060 1.00 3.11 H new ATOM 0 HD13 ILE A 16 15.086 6.900 10.712 1.00 3.11 H new ATOM 286 N PHE A 17 20.453 8.292 8.481 1.00 22.53 N ATOM 287 CA PHE A 17 21.696 7.634 8.096 1.00 75.03 C ATOM 288 C PHE A 17 22.827 8.649 7.959 1.00 21.31 C ATOM 289 O PHE A 17 24.001 8.310 8.114 1.00 54.01 O ATOM 290 CB PHE A 17 21.511 6.879 6.779 1.00 72.10 C ATOM 291 CG PHE A 17 22.765 6.215 6.287 1.00 12.33 C ATOM 292 CD1 PHE A 17 23.415 6.684 5.156 1.00 2.40 C ATOM 293 CD2 PHE A 17 23.295 5.123 6.955 1.00 25.12 C ATOM 294 CE1 PHE A 17 24.570 6.077 4.701 1.00 21.21 C ATOM 295 CE2 PHE A 17 24.449 4.512 6.504 1.00 63.24 C ATOM 296 CZ PHE A 17 25.088 4.988 5.375 1.00 42.30 C ATOM 0 H PHE A 17 19.958 8.743 7.711 1.00 22.53 H new ATOM 0 HA PHE A 17 21.961 6.924 8.879 1.00 75.03 H new ATOM 0 HB2 PHE A 17 20.736 6.123 6.908 1.00 72.10 H new ATOM 0 HB3 PHE A 17 21.155 7.574 6.018 1.00 72.10 H new ATOM 0 HD1 PHE A 17 23.014 7.534 4.624 1.00 2.40 H new ATOM 0 HD2 PHE A 17 22.801 4.745 7.838 1.00 25.12 H new ATOM 0 HE1 PHE A 17 25.067 6.454 3.819 1.00 21.21 H new ATOM 0 HE2 PHE A 17 24.852 3.662 7.034 1.00 63.24 H new ATOM 0 HZ PHE A 17 25.989 4.510 5.021 1.00 42.30 H new ATOM 306 N CYS A 18 22.466 9.893 7.668 1.00 34.24 N ATOM 307 CA CYS A 18 23.449 10.958 7.509 1.00 25.42 C ATOM 308 C CYS A 18 23.971 11.424 8.865 1.00 32.04 C ATOM 309 O CYS A 18 25.098 11.911 8.974 1.00 21.51 O ATOM 310 CB CYS A 18 22.835 12.139 6.754 1.00 50.24 C ATOM 311 SG CYS A 18 23.021 12.041 4.944 1.00 40.21 S ATOM 0 H CYS A 18 21.499 10.189 7.537 1.00 34.24 H new ATOM 0 HA CYS A 18 24.286 10.562 6.933 1.00 25.42 H new ATOM 0 HB2 CYS A 18 21.774 12.200 6.997 1.00 50.24 H new ATOM 0 HB3 CYS A 18 23.296 13.061 7.107 1.00 50.24 H new ATOM 0 HG CYS A 18 22.029 11.368 4.442 1.00 40.21 H new