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= -0.0394 K(o=-0.039,f=-1.3!) 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 82:sc= 1.25 USER MOD Single : A 14 ASN : amide:sc= -0.072 X(o=-0.072,f=0) USER MOD Single : A 18 CYS SG : rot 87:sc= -0.0404 USER MOD ----------------------------------------------------------------- ATOM 33 N CYS A 3 5.860 1.543 -3.517 1.00 42.35 N ATOM 34 CA CYS A 3 6.550 2.705 -4.065 1.00 12.42 C ATOM 35 C CYS A 3 6.427 3.902 -3.127 1.00 71.24 C ATOM 36 O CYS A 3 7.425 4.529 -2.771 1.00 3.34 O ATOM 37 CB CYS A 3 5.981 3.059 -5.440 1.00 72.13 C ATOM 38 SG CYS A 3 6.046 1.696 -6.647 1.00 70.53 S ATOM 0 HA CYS A 3 7.606 2.455 -4.170 1.00 12.42 H new ATOM 0 HB2 CYS A 3 4.945 3.376 -5.322 1.00 72.13 H new ATOM 0 HB3 CYS A 3 6.531 3.911 -5.840 1.00 72.13 H new ATOM 0 HG CYS A 3 5.540 2.093 -7.777 1.00 70.53 H new ATOM 43 N ARG A 4 5.198 4.212 -2.730 1.00 14.21 N ATOM 44 CA ARG A 4 4.944 5.335 -1.835 1.00 1.45 C ATOM 45 C ARG A 4 5.700 5.163 -0.520 1.00 13.00 C ATOM 46 O ARG A 4 6.247 6.123 0.021 1.00 73.41 O ATOM 47 CB ARG A 4 3.445 5.467 -1.560 1.00 34.42 C ATOM 48 CG ARG A 4 3.100 6.583 -0.587 1.00 51.42 C ATOM 49 CD ARG A 4 3.353 7.952 -1.197 1.00 20.23 C ATOM 50 NE ARG A 4 3.646 8.959 -0.180 1.00 30.40 N ATOM 51 CZ ARG A 4 3.546 10.267 -0.391 1.00 12.23 C ATOM 52 NH1 ARG A 4 3.163 10.724 -1.575 1.00 75.14 N1+ ATOM 53 NH2 ARG A 4 3.829 11.121 0.585 1.00 2.41 N ATOM 0 H ARG A 4 4.362 3.701 -3.014 1.00 14.21 H new ATOM 0 HA ARG A 4 5.298 6.243 -2.323 1.00 1.45 H new ATOM 0 HB2 ARG A 4 2.926 5.644 -2.502 1.00 34.42 H new ATOM 0 HB3 ARG A 4 3.072 4.523 -1.163 1.00 34.42 H new ATOM 0 HG2 ARG A 4 2.053 6.502 -0.295 1.00 51.42 H new ATOM 0 HG3 ARG A 4 3.694 6.472 0.320 1.00 51.42 H new ATOM 0 HD2 ARG A 4 4.187 7.889 -1.896 1.00 20.23 H new ATOM 0 HD3 ARG A 4 2.479 8.260 -1.771 1.00 20.23 H new ATOM 0 HE ARG A 4 3.944 8.641 0.742 1.00 30.40 H new ATOM 0 HH11 ARG A 4 2.944 10.071 -2.327 1.00 75.14 H new ATOM 0 HH12 ARG A 4 3.087 11.729 -1.734 1.00 75.14 H new ATOM 0 HH21 ARG A 4 4.123 10.773 1.498 1.00 2.41 H new ATOM 0 HH22 ARG A 4 3.752 12.125 0.422 1.00 2.41 H new ATOM 67 N GLN A 5 5.724 3.935 -0.015 1.00 40.52 N ATOM 68 CA GLN A 5 6.412 3.638 1.237 1.00 31.05 C ATOM 69 C GLN A 5 7.924 3.739 1.065 1.00 52.32 C ATOM 70 O GLN A 5 8.620 4.285 1.921 1.00 60.25 O ATOM 71 CB GLN A 5 6.036 2.240 1.731 1.00 51.44 C ATOM 72 CG GLN A 5 6.727 1.846 3.027 1.00 40.23 C ATOM 73 CD GLN A 5 6.195 2.605 4.225 1.00 14.04 C ATOM 74 OE1 GLN A 5 6.898 3.423 4.819 1.00 64.00 O ATOM 75 NE2 GLN A 5 4.945 2.340 4.588 1.00 62.24 N ATOM 0 H GLN A 5 5.276 3.130 -0.452 1.00 40.52 H new ATOM 0 HA GLN A 5 6.099 4.374 1.977 1.00 31.05 H new ATOM 0 HB2 GLN A 5 4.957 2.193 1.876 1.00 51.44 H new ATOM 0 HB3 GLN A 5 6.286 1.512 0.960 1.00 51.44 H new ATOM 0 HG2 GLN A 5 6.598 0.776 3.193 1.00 40.23 H new ATOM 0 HG3 GLN A 5 7.798 2.027 2.933 1.00 40.23 H new ATOM 0 HE21 GLN A 5 4.397 1.655 4.068 1.00 62.24 H new ATOM 0 HE22 GLN A 5 4.533 2.822 5.387 1.00 62.24 H new ATOM 84 N TRP A 6 8.424 3.212 -0.046 1.00 74.22 N ATOM 85 CA TRP A 6 9.855 3.244 -0.330 1.00 54.14 C ATOM 86 C TRP A 6 10.350 4.679 -0.471 1.00 12.45 C ATOM 87 O TRP A 6 11.313 5.078 0.183 1.00 70.12 O ATOM 88 CB TRP A 6 10.159 2.458 -1.607 1.00 11.32 C ATOM 89 CG TRP A 6 11.581 2.593 -2.061 1.00 71.43 C ATOM 90 CD1 TRP A 6 12.704 2.391 -1.311 1.00 22.40 C ATOM 91 CD2 TRP A 6 12.032 2.959 -3.370 1.00 31.10 C ATOM 92 NE1 TRP A 6 13.826 2.612 -2.074 1.00 41.01 N ATOM 93 CE2 TRP A 6 13.440 2.960 -3.341 1.00 23.31 C ATOM 94 CE3 TRP A 6 11.383 3.286 -4.563 1.00 23.04 C ATOM 95 CZ2 TRP A 6 14.207 3.276 -4.460 1.00 21.50 C ATOM 96 CZ3 TRP A 6 12.145 3.598 -5.673 1.00 33.20 C ATOM 97 CH2 TRP A 6 13.545 3.592 -5.615 1.00 23.32 C ATOM 0 H TRP A 6 7.861 2.758 -0.765 1.00 74.22 H new ATOM 0 HA TRP A 6 10.377 2.781 0.507 1.00 54.14 H new ATOM 0 HB2 TRP A 6 9.937 1.404 -1.438 1.00 11.32 H new ATOM 0 HB3 TRP A 6 9.497 2.800 -2.402 1.00 11.32 H new ATOM 0 HD1 TRP A 6 12.710 2.100 -0.271 1.00 22.40 H new ATOM 0 HE1 TRP A 6 14.789 2.530 -1.749 1.00 41.01 H new ATOM 0 HE3 TRP A 6 10.304 3.295 -4.617 1.00 23.04 H new ATOM 0 HZ2 TRP A 6 15.286 3.272 -4.417 1.00 21.50 H new ATOM 0 HZ3 TRP A 6 11.653 3.851 -6.601 1.00 33.20 H new ATOM 0 HH2 TRP A 6 14.113 3.842 -6.499 1.00 23.32 H new ATOM 108 N GLN A 7 9.686 5.448 -1.327 1.00 64.21 N ATOM 109 CA GLN A 7 10.061 6.839 -1.553 1.00 32.52 C ATOM 110 C GLN A 7 10.165 7.596 -0.232 1.00 14.01 C ATOM 111 O GLN A 7 11.150 8.287 0.023 1.00 2.53 O ATOM 112 CB GLN A 7 9.043 7.522 -2.468 1.00 54.23 C ATOM 113 CG GLN A 7 9.100 7.039 -3.908 1.00 32.52 C ATOM 114 CD GLN A 7 10.273 7.620 -4.673 1.00 62.20 C ATOM 115 OE1 GLN A 7 10.760 8.705 -4.354 1.00 22.11 O ATOM 116 NE2 GLN A 7 10.732 6.900 -5.689 1.00 55.02 N ATOM 0 H GLN A 7 8.886 5.132 -1.875 1.00 64.21 H new ATOM 0 HA GLN A 7 11.038 6.852 -2.036 1.00 32.52 H new ATOM 0 HB2 GLN A 7 8.041 7.350 -2.075 1.00 54.23 H new ATOM 0 HB3 GLN A 7 9.213 8.598 -2.447 1.00 54.23 H new ATOM 0 HG2 GLN A 7 9.167 5.951 -3.920 1.00 32.52 H new ATOM 0 HG3 GLN A 7 8.173 7.307 -4.414 1.00 32.52 H new ATOM 0 HE21 GLN A 7 10.298 6.006 -5.918 1.00 55.02 H new ATOM 0 HE22 GLN A 7 11.519 7.241 -6.241 1.00 55.02 H new ATOM 125 N SER A 8 9.139 7.461 0.603 1.00 14.14 N ATOM 126 CA SER A 8 9.113 8.136 1.896 1.00 61.41 C ATOM 127 C SER A 8 10.165 7.553 2.834 1.00 40.42 C ATOM 128 O SER A 8 10.784 8.275 3.617 1.00 20.21 O ATOM 129 CB SER A 8 7.726 8.015 2.529 1.00 43.41 C ATOM 130 OG SER A 8 6.824 8.951 1.965 1.00 72.05 O ATOM 0 H SER A 8 8.316 6.891 0.408 1.00 14.14 H new ATOM 0 HA SER A 8 9.340 9.190 1.733 1.00 61.41 H new ATOM 0 HB2 SER A 8 7.344 7.004 2.384 1.00 43.41 H new ATOM 0 HB3 SER A 8 7.798 8.178 3.604 1.00 43.41 H new ATOM 0 HG SER A 8 5.944 8.852 2.385 1.00 72.05 H new ATOM 136 N LYS A 9 10.363 6.243 2.750 1.00 43.50 N ATOM 137 CA LYS A 9 11.341 5.561 3.589 1.00 3.15 C ATOM 138 C LYS A 9 12.746 6.100 3.337 1.00 35.40 C ATOM 139 O LYS A 9 13.549 6.224 4.262 1.00 42.33 O ATOM 140 CB LYS A 9 11.308 4.053 3.326 1.00 44.12 C ATOM 141 CG LYS A 9 12.154 3.247 4.296 1.00 60.21 C ATOM 142 CD LYS A 9 11.540 1.885 4.572 1.00 44.23 C ATOM 143 CE LYS A 9 11.873 1.396 5.972 1.00 21.23 C ATOM 144 NZ LYS A 9 11.441 -0.014 6.186 1.00 24.15 N1+ ATOM 0 H LYS A 9 9.859 5.631 2.109 1.00 43.50 H new ATOM 0 HA LYS A 9 11.080 5.748 4.631 1.00 3.15 H new ATOM 0 HB2 LYS A 9 10.276 3.706 3.382 1.00 44.12 H new ATOM 0 HB3 LYS A 9 11.654 3.862 2.310 1.00 44.12 H new ATOM 0 HG2 LYS A 9 13.156 3.119 3.887 1.00 60.21 H new ATOM 0 HG3 LYS A 9 12.259 3.796 5.232 1.00 60.21 H new ATOM 0 HD2 LYS A 9 10.458 1.942 4.453 1.00 44.23 H new ATOM 0 HD3 LYS A 9 11.904 1.166 3.838 1.00 44.23 H new ATOM 0 HE2 LYS A 9 12.947 1.476 6.138 1.00 21.23 H new ATOM 0 HE3 LYS A 9 11.388 2.040 6.706 1.00 21.23 H new ATOM 0 HZ1 LYS A 9 11.686 -0.309 7.153 1.00 24.15 H new ATOM 0 HZ2 LYS A 9 10.412 -0.086 6.053 1.00 24.15 H new ATOM 0 HZ3 LYS A 9 11.923 -0.632 5.502 1.00 24.15 H new ATOM 158 N ILE A 10 13.034 6.421 2.080 1.00 72.33 N ATOM 159 CA ILE A 10 14.340 6.949 1.708 1.00 13.12 C ATOM 160 C ILE A 10 14.575 8.323 2.329 1.00 11.41 C ATOM 161 O ILE A 10 15.574 8.542 3.015 1.00 14.01 O ATOM 162 CB ILE A 10 14.489 7.058 0.179 1.00 73.15 C ATOM 163 CG1 ILE A 10 14.303 5.686 -0.473 1.00 11.34 C ATOM 164 CG2 ILE A 10 15.847 7.642 -0.181 1.00 73.02 C ATOM 165 CD1 ILE A 10 13.460 5.722 -1.727 1.00 61.55 C ATOM 0 H ILE A 10 12.381 6.325 1.303 1.00 72.33 H new ATOM 0 HA ILE A 10 15.083 6.248 2.088 1.00 13.12 H new ATOM 0 HB ILE A 10 13.716 7.727 -0.199 1.00 73.15 H new ATOM 0 HG12 ILE A 10 15.282 5.272 -0.715 1.00 11.34 H new ATOM 0 HG13 ILE A 10 13.840 5.011 0.247 1.00 11.34 H new ATOM 0 HG21 ILE A 10 15.937 7.713 -1.265 1.00 73.02 H new ATOM 0 HG22 ILE A 10 15.943 8.636 0.257 1.00 73.02 H new ATOM 0 HG23 ILE A 10 16.635 6.997 0.207 1.00 73.02 H new ATOM 0 HD11 ILE A 10 13.371 4.715 -2.135 1.00 61.55 H new ATOM 0 HD12 ILE A 10 12.468 6.106 -1.488 1.00 61.55 H new ATOM 0 HD13 ILE A 10 13.932 6.371 -2.464 1.00 61.55 H new ATOM 177 N ARG A 11 13.648 9.243 2.085 1.00 0.13 N ATOM 178 CA ARG A 11 13.753 10.594 2.621 1.00 65.51 C ATOM 179 C ARG A 11 13.988 10.565 4.128 1.00 41.44 C ATOM 180 O ARG A 11 14.637 11.452 4.683 1.00 72.44 O ATOM 181 CB ARG A 11 12.485 11.390 2.307 1.00 15.04 C ATOM 182 CG ARG A 11 12.578 12.202 1.025 1.00 21.32 C ATOM 183 CD ARG A 11 11.241 12.255 0.301 1.00 52.43 C ATOM 184 NE ARG A 11 11.406 12.293 -1.149 1.00 75.41 N ATOM 185 CZ ARG A 11 10.433 12.624 -1.991 1.00 32.22 C ATOM 186 NH1 ARG A 11 9.231 12.942 -1.529 1.00 23.24 N1+ ATOM 187 NH2 ARG A 11 10.660 12.636 -3.298 1.00 20.32 N ATOM 0 H ARG A 11 12.816 9.077 1.519 1.00 0.13 H new ATOM 0 HA ARG A 11 14.606 11.080 2.147 1.00 65.51 H new ATOM 0 HB2 ARG A 11 11.643 10.702 2.231 1.00 15.04 H new ATOM 0 HB3 ARG A 11 12.273 12.062 3.138 1.00 15.04 H new ATOM 0 HG2 ARG A 11 12.908 13.215 1.257 1.00 21.32 H new ATOM 0 HG3 ARG A 11 13.331 11.764 0.370 1.00 21.32 H new ATOM 0 HD2 ARG A 11 10.645 11.384 0.575 1.00 52.43 H new ATOM 0 HD3 ARG A 11 10.687 13.136 0.626 1.00 52.43 H new ATOM 0 HE ARG A 11 12.318 12.052 -1.537 1.00 75.41 H new ATOM 0 HH11 ARG A 11 9.052 12.933 -0.525 1.00 23.24 H new ATOM 0 HH12 ARG A 11 8.486 13.196 -2.178 1.00 23.24 H new ATOM 0 HH21 ARG A 11 11.582 12.391 -3.658 1.00 20.32 H new ATOM 0 HH22 ARG A 11 9.912 12.890 -3.943 1.00 20.32 H new ATOM 201 N ARG A 12 13.455 9.540 4.785 1.00 51.21 N ATOM 202 CA ARG A 12 13.605 9.396 6.228 1.00 65.20 C ATOM 203 C ARG A 12 14.945 8.751 6.574 1.00 74.11 C ATOM 204 O ARG A 12 15.554 9.070 7.596 1.00 62.24 O ATOM 205 CB ARG A 12 12.461 8.557 6.800 1.00 65.24 C ATOM 206 CG ARG A 12 11.273 9.383 7.266 1.00 33.21 C ATOM 207 CD ARG A 12 9.956 8.766 6.822 1.00 44.21 C ATOM 208 NE ARG A 12 9.809 7.392 7.296 1.00 72.10 N ATOM 209 CZ ARG A 12 8.640 6.769 7.390 1.00 24.40 C ATOM 210 NH1 ARG A 12 7.522 7.393 7.044 1.00 42.44 N1+ ATOM 211 NH2 ARG A 12 8.587 5.518 7.830 1.00 3.22 N ATOM 0 H ARG A 12 12.915 8.797 4.341 1.00 51.21 H new ATOM 0 HA ARG A 12 13.574 10.391 6.672 1.00 65.20 H new ATOM 0 HB2 ARG A 12 12.126 7.850 6.041 1.00 65.24 H new ATOM 0 HB3 ARG A 12 12.836 7.970 7.639 1.00 65.24 H new ATOM 0 HG2 ARG A 12 11.289 9.465 8.353 1.00 33.21 H new ATOM 0 HG3 ARG A 12 11.354 10.395 6.869 1.00 33.21 H new ATOM 0 HD2 ARG A 12 9.129 9.369 7.196 1.00 44.21 H new ATOM 0 HD3 ARG A 12 9.896 8.783 5.734 1.00 44.21 H new ATOM 0 HE ARG A 12 10.650 6.884 7.570 1.00 72.10 H new ATOM 0 HH11 ARG A 12 7.559 8.354 6.705 1.00 42.44 H new ATOM 0 HH12 ARG A 12 6.626 6.912 7.117 1.00 42.44 H new ATOM 0 HH21 ARG A 12 9.445 5.034 8.096 1.00 3.22 H new ATOM 0 HH22 ARG A 12 7.689 5.040 7.902 1.00 3.22 H new ATOM 225 N THR A 13 15.397 7.843 5.716 1.00 63.21 N ATOM 226 CA THR A 13 16.663 7.152 5.930 1.00 61.45 C ATOM 227 C THR A 13 17.845 8.072 5.649 1.00 65.10 C ATOM 228 O THR A 13 18.935 7.879 6.186 1.00 25.05 O ATOM 229 CB THR A 13 16.778 5.900 5.040 1.00 32.44 C ATOM 230 OG1 THR A 13 15.710 4.992 5.332 1.00 33.43 O ATOM 231 CG2 THR A 13 18.114 5.206 5.253 1.00 72.25 C ATOM 0 H THR A 13 14.905 7.568 4.866 1.00 63.21 H new ATOM 0 HA THR A 13 16.684 6.847 6.976 1.00 61.45 H new ATOM 0 HB THR A 13 16.712 6.214 3.998 1.00 32.44 H new ATOM 0 HG1 THR A 13 14.904 5.269 4.849 1.00 33.43 H new ATOM 0 HG21 THR A 13 18.172 4.325 4.614 1.00 72.25 H new ATOM 0 HG22 THR A 13 18.924 5.891 5.002 1.00 72.25 H new ATOM 0 HG23 THR A 13 18.205 4.904 6.296 1.00 72.25 H new ATOM 239 N ASN A 14 17.623 9.073 4.803 1.00 35.44 N ATOM 240 CA ASN A 14 18.671 10.023 4.451 1.00 14.12 C ATOM 241 C ASN A 14 19.317 10.610 5.702 1.00 52.42 C ATOM 242 O ASN A 14 20.516 10.463 5.939 1.00 32.11 O ATOM 243 CB ASN A 14 18.100 11.147 3.584 1.00 55.34 C ATOM 244 CG ASN A 14 18.384 10.940 2.109 1.00 54.12 C ATOM 245 OD1 ASN A 14 18.788 11.868 1.407 1.00 0.32 O ATOM 246 ND2 ASN A 14 18.173 9.719 1.630 1.00 63.12 N ATOM 0 H ASN A 14 16.726 9.247 4.349 1.00 35.44 H new ATOM 0 HA ASN A 14 19.435 9.489 3.886 1.00 14.12 H new ATOM 0 HB2 ASN A 14 17.023 11.210 3.739 1.00 55.34 H new ATOM 0 HB3 ASN A 14 18.524 12.099 3.903 1.00 55.34 H new ATOM 0 HD21 ASN A 14 18.346 9.521 0.645 1.00 63.12 H new ATOM 0 HD22 ASN A 14 17.838 8.980 2.248 1.00 63.12 H new ATOM 253 N PRO A 15 18.504 11.291 6.524 1.00 51.30 N ATOM 254 CA PRO A 15 18.974 11.912 7.766 1.00 5.31 C ATOM 255 C PRO A 15 19.343 10.882 8.827 1.00 2.14 C ATOM 256 O PRO A 15 20.402 10.968 9.448 1.00 5.33 O ATOM 257 CB PRO A 15 17.772 12.743 8.224 1.00 53.03 C ATOM 258 CG PRO A 15 16.590 12.066 7.617 1.00 61.31 C ATOM 259 CD PRO A 15 17.064 11.505 6.304 1.00 34.45 C ATOM 0 HA PRO A 15 19.881 12.497 7.611 1.00 5.31 H new ATOM 0 HB2 PRO A 15 17.699 12.768 9.311 1.00 53.03 H new ATOM 0 HB3 PRO A 15 17.853 13.776 7.886 1.00 53.03 H new ATOM 0 HG2 PRO A 15 16.216 11.275 8.267 1.00 61.31 H new ATOM 0 HG3 PRO A 15 15.771 12.770 7.468 1.00 61.31 H new ATOM 0 HD2 PRO A 15 16.553 10.575 6.057 1.00 34.45 H new ATOM 0 HD3 PRO A 15 16.882 12.197 5.482 1.00 34.45 H new ATOM 267 N ILE A 16 18.464 9.906 9.029 1.00 42.30 N ATOM 268 CA ILE A 16 18.700 8.857 10.014 1.00 23.32 C ATOM 269 C ILE A 16 20.022 8.145 9.752 1.00 15.05 C ATOM 270 O ILE A 16 20.628 7.582 10.664 1.00 12.43 O ATOM 271 CB ILE A 16 17.562 7.819 10.014 1.00 14.11 C ATOM 272 CG1 ILE A 16 16.231 8.490 10.358 1.00 44.24 C ATOM 273 CG2 ILE A 16 17.868 6.699 10.998 1.00 75.41 C ATOM 274 CD1 ILE A 16 15.024 7.630 10.052 1.00 3.11 C ATOM 0 H ILE A 16 17.582 9.820 8.524 1.00 42.30 H new ATOM 0 HA ILE A 16 18.738 9.342 10.989 1.00 23.32 H new ATOM 0 HB ILE A 16 17.482 7.388 9.016 1.00 14.11 H new ATOM 0 HG12 ILE A 16 16.225 8.746 11.418 1.00 44.24 H new ATOM 0 HG13 ILE A 16 16.151 9.425 9.804 1.00 44.24 H new ATOM 0 HG21 ILE A 16 17.055 5.973 10.987 1.00 75.41 H new ATOM 0 HG22 ILE A 16 18.798 6.207 10.712 1.00 75.41 H new ATOM 0 HG23 ILE A 16 17.971 7.114 12.001 1.00 75.41 H new ATOM 0 HD11 ILE A 16 14.116 8.169 10.321 1.00 3.11 H new ATOM 0 HD12 ILE A 16 15.005 7.395 8.988 1.00 3.11 H new ATOM 0 HD13 ILE A 16 15.081 6.706 10.627 1.00 3.11 H new ATOM 286 N PHE A 17 20.467 8.176 8.500 1.00 22.53 N ATOM 287 CA PHE A 17 21.720 7.533 8.119 1.00 75.03 C ATOM 288 C PHE A 17 22.847 8.557 8.017 1.00 21.31 C ATOM 289 O PHE A 17 24.020 8.223 8.181 1.00 54.01 O ATOM 290 CB PHE A 17 21.557 6.805 6.783 1.00 72.10 C ATOM 291 CG PHE A 17 22.816 6.138 6.307 1.00 12.33 C ATOM 292 CD1 PHE A 17 23.251 6.304 5.001 1.00 2.40 C ATOM 293 CD2 PHE A 17 23.564 5.348 7.163 1.00 25.12 C ATOM 294 CE1 PHE A 17 24.410 5.693 4.559 1.00 21.21 C ATOM 295 CE2 PHE A 17 24.723 4.735 6.727 1.00 63.24 C ATOM 296 CZ PHE A 17 25.146 4.906 5.423 1.00 42.30 C ATOM 0 H PHE A 17 19.980 8.639 7.733 1.00 22.53 H new ATOM 0 HA PHE A 17 21.978 6.809 8.892 1.00 75.03 H new ATOM 0 HB2 PHE A 17 20.772 6.055 6.880 1.00 72.10 H new ATOM 0 HB3 PHE A 17 21.225 7.518 6.028 1.00 72.10 H new ATOM 0 HD1 PHE A 17 22.678 6.917 4.321 1.00 2.40 H new ATOM 0 HD2 PHE A 17 23.238 5.209 8.183 1.00 25.12 H new ATOM 0 HE1 PHE A 17 24.739 5.831 3.540 1.00 21.21 H new ATOM 0 HE2 PHE A 17 25.298 4.122 7.405 1.00 63.24 H new ATOM 0 HZ PHE A 17 26.050 4.425 5.080 1.00 42.30 H new ATOM 306 N CYS A 18 22.481 9.806 7.747 1.00 34.24 N ATOM 307 CA CYS A 18 23.460 10.879 7.622 1.00 25.42 C ATOM 308 C CYS A 18 23.934 11.344 8.996 1.00 32.04 C ATOM 309 O CYS A 18 25.122 11.266 9.313 1.00 21.51 O ATOM 310 CB CYS A 18 22.860 12.058 6.852 1.00 50.24 C ATOM 311 SG CYS A 18 23.100 11.966 5.048 1.00 40.21 S ATOM 0 H CYS A 18 21.514 10.100 7.611 1.00 34.24 H new ATOM 0 HA CYS A 18 24.318 10.493 7.072 1.00 25.42 H new ATOM 0 HB2 CYS A 18 21.792 12.111 7.064 1.00 50.24 H new ATOM 0 HB3 CYS A 18 23.304 12.983 7.220 1.00 50.24 H new ATOM 0 HG CYS A 18 22.131 11.283 4.516 1.00 40.21 H new