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 K(o=0,f=-0.59) USER MOD Single : A 7 GLN : amide:sc= -0.297 K(o=-0.3,f=-2!) USER MOD Single : A 8 SER OG : rot -82:sc= 0.73 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot 75:sc= 1.25 USER MOD Single : A 14 ASN : amide:sc= -0.0685 X(o=-0.068,f=0) USER MOD Single : A 18 CYS SG : rot 86:sc= -0.0301 USER MOD ----------------------------------------------------------------- ATOM 33 N CYS A 3 5.983 1.349 -3.473 1.00 42.35 N ATOM 34 CA CYS A 3 6.628 2.488 -4.114 1.00 12.42 C ATOM 35 C CYS A 3 6.503 3.740 -3.250 1.00 71.24 C ATOM 36 O CYS A 3 7.494 4.422 -2.981 1.00 3.34 O ATOM 37 CB CYS A 3 6.010 2.743 -5.491 1.00 72.13 C ATOM 38 SG CYS A 3 6.453 1.498 -6.745 1.00 70.53 S ATOM 0 HA CYS A 3 7.686 2.254 -4.235 1.00 12.42 H new ATOM 0 HB2 CYS A 3 4.925 2.773 -5.391 1.00 72.13 H new ATOM 0 HB3 CYS A 3 6.325 3.726 -5.843 1.00 72.13 H new ATOM 0 HG CYS A 3 5.882 1.797 -7.874 1.00 70.53 H new ATOM 43 N ARG A 4 5.283 4.035 -2.817 1.00 14.21 N ATOM 44 CA ARG A 4 5.028 5.204 -1.985 1.00 1.45 C ATOM 45 C ARG A 4 5.787 5.107 -0.664 1.00 13.00 C ATOM 46 O ARG A 4 6.441 6.060 -0.242 1.00 73.41 O ATOM 47 CB ARG A 4 3.529 5.350 -1.715 1.00 34.42 C ATOM 48 CG ARG A 4 2.802 6.187 -2.753 1.00 51.42 C ATOM 49 CD ARG A 4 3.209 7.651 -2.674 1.00 20.23 C ATOM 50 NE ARG A 4 3.097 8.321 -3.967 1.00 30.40 N ATOM 51 CZ ARG A 4 3.551 9.548 -4.200 1.00 12.23 C ATOM 52 NH1 ARG A 4 4.144 10.233 -3.233 1.00 75.14 N1+ ATOM 53 NH2 ARG A 4 3.412 10.089 -5.403 1.00 2.41 N ATOM 0 H ARG A 4 4.454 3.480 -3.029 1.00 14.21 H new ATOM 0 HA ARG A 4 5.379 6.084 -2.523 1.00 1.45 H new ATOM 0 HB2 ARG A 4 3.077 4.359 -1.678 1.00 34.42 H new ATOM 0 HB3 ARG A 4 3.388 5.801 -0.733 1.00 34.42 H new ATOM 0 HG2 ARG A 4 3.018 5.801 -3.749 1.00 51.42 H new ATOM 0 HG3 ARG A 4 1.726 6.099 -2.604 1.00 51.42 H new ATOM 0 HD2 ARG A 4 2.581 8.163 -1.945 1.00 20.23 H new ATOM 0 HD3 ARG A 4 4.236 7.723 -2.316 1.00 20.23 H new ATOM 0 HE ARG A 4 2.646 7.820 -4.732 1.00 30.40 H new ATOM 0 HH11 ARG A 4 4.253 9.819 -2.307 1.00 75.14 H new ATOM 0 HH12 ARG A 4 4.492 11.175 -3.414 1.00 75.14 H new ATOM 0 HH21 ARG A 4 2.957 9.563 -6.149 1.00 2.41 H new ATOM 0 HH22 ARG A 4 3.760 11.031 -5.582 1.00 2.41 H new ATOM 67 N GLN A 5 5.693 3.949 -0.019 1.00 40.52 N ATOM 68 CA GLN A 5 6.369 3.728 1.254 1.00 31.05 C ATOM 69 C GLN A 5 7.883 3.805 1.087 1.00 52.32 C ATOM 70 O GLN A 5 8.590 4.302 1.964 1.00 60.25 O ATOM 71 CB GLN A 5 5.977 2.368 1.835 1.00 51.44 C ATOM 72 CG GLN A 5 4.702 2.403 2.661 1.00 40.23 C ATOM 73 CD GLN A 5 4.417 1.084 3.350 1.00 14.04 C ATOM 74 OE1 GLN A 5 4.896 0.033 2.927 1.00 64.00 O ATOM 75 NE2 GLN A 5 3.631 1.133 4.421 1.00 62.24 N ATOM 0 H GLN A 5 5.156 3.150 -0.356 1.00 40.52 H new ATOM 0 HA GLN A 5 6.057 4.513 1.943 1.00 31.05 H new ATOM 0 HB2 GLN A 5 5.852 1.656 1.019 1.00 51.44 H new ATOM 0 HB3 GLN A 5 6.793 1.999 2.457 1.00 51.44 H new ATOM 0 HG2 GLN A 5 4.781 3.190 3.411 1.00 40.23 H new ATOM 0 HG3 GLN A 5 3.862 2.660 2.015 1.00 40.23 H new ATOM 0 HE21 GLN A 5 3.255 2.027 4.737 1.00 62.24 H new ATOM 0 HE22 GLN A 5 3.404 0.277 4.926 1.00 62.24 H new ATOM 84 N TRP A 6 8.375 3.311 -0.043 1.00 74.22 N ATOM 85 CA TRP A 6 9.806 3.324 -0.325 1.00 54.14 C ATOM 86 C TRP A 6 10.317 4.751 -0.478 1.00 12.45 C ATOM 87 O TRP A 6 11.263 5.157 0.197 1.00 70.12 O ATOM 88 CB TRP A 6 10.103 2.523 -1.593 1.00 11.32 C ATOM 89 CG TRP A 6 11.530 2.631 -2.043 1.00 71.43 C ATOM 90 CD1 TRP A 6 12.645 2.420 -1.284 1.00 22.40 C ATOM 91 CD2 TRP A 6 11.992 2.977 -3.353 1.00 31.10 C ATOM 92 NE1 TRP A 6 13.774 2.615 -2.044 1.00 41.01 N ATOM 93 CE2 TRP A 6 13.400 2.956 -3.317 1.00 23.31 C ATOM 94 CE3 TRP A 6 11.354 3.299 -4.553 1.00 23.04 C ATOM 95 CZ2 TRP A 6 14.178 3.247 -4.434 1.00 21.50 C ATOM 96 CZ3 TRP A 6 12.126 3.588 -5.661 1.00 33.20 C ATOM 97 CH2 TRP A 6 13.526 3.560 -5.596 1.00 23.32 C ATOM 0 H TRP A 6 7.804 2.896 -0.779 1.00 74.22 H new ATOM 0 HA TRP A 6 10.322 2.862 0.517 1.00 54.14 H new ATOM 0 HB2 TRP A 6 9.863 1.474 -1.416 1.00 11.32 H new ATOM 0 HB3 TRP A 6 9.450 2.869 -2.394 1.00 11.32 H new ATOM 0 HD1 TRP A 6 12.641 2.141 -0.241 1.00 22.40 H new ATOM 0 HE1 TRP A 6 14.734 2.521 -1.714 1.00 41.01 H new ATOM 0 HE3 TRP A 6 10.276 3.322 -4.613 1.00 23.04 H new ATOM 0 HZ2 TRP A 6 15.257 3.227 -4.386 1.00 21.50 H new ATOM 0 HZ3 TRP A 6 11.643 3.840 -6.593 1.00 33.20 H new ATOM 0 HH2 TRP A 6 14.102 3.790 -6.480 1.00 23.32 H new ATOM 108 N GLN A 7 9.685 5.510 -1.369 1.00 64.21 N ATOM 109 CA GLN A 7 10.079 6.893 -1.610 1.00 32.52 C ATOM 110 C GLN A 7 10.147 7.675 -0.302 1.00 14.01 C ATOM 111 O GLN A 7 11.121 8.380 -0.040 1.00 2.53 O ATOM 112 CB GLN A 7 9.094 7.565 -2.569 1.00 54.23 C ATOM 113 CG GLN A 7 9.143 7.005 -3.981 1.00 32.52 C ATOM 114 CD GLN A 7 10.370 7.459 -4.747 1.00 62.20 C ATOM 115 OE1 GLN A 7 11.497 7.095 -4.409 1.00 22.11 O ATOM 116 NE2 GLN A 7 10.158 8.256 -5.787 1.00 55.02 N ATOM 0 H GLN A 7 8.899 5.190 -1.935 1.00 64.21 H new ATOM 0 HA GLN A 7 11.071 6.889 -2.062 1.00 32.52 H new ATOM 0 HB2 GLN A 7 8.083 7.452 -2.177 1.00 54.23 H new ATOM 0 HB3 GLN A 7 9.305 8.634 -2.603 1.00 54.23 H new ATOM 0 HG2 GLN A 7 9.130 5.916 -3.936 1.00 32.52 H new ATOM 0 HG3 GLN A 7 8.248 7.313 -4.521 1.00 32.52 H new ATOM 0 HE21 GLN A 7 9.207 8.533 -6.032 1.00 55.02 H new ATOM 0 HE22 GLN A 7 10.946 8.591 -6.341 1.00 55.02 H new ATOM 125 N SER A 8 9.106 7.546 0.514 1.00 14.14 N ATOM 126 CA SER A 8 9.046 8.244 1.793 1.00 61.41 C ATOM 127 C SER A 8 10.079 7.684 2.766 1.00 40.42 C ATOM 128 O SER A 8 10.683 8.423 3.544 1.00 20.21 O ATOM 129 CB SER A 8 7.645 8.129 2.396 1.00 43.41 C ATOM 130 OG SER A 8 7.225 6.777 2.454 1.00 72.05 O ATOM 0 H SER A 8 8.293 6.965 0.312 1.00 14.14 H new ATOM 0 HA SER A 8 9.272 9.296 1.616 1.00 61.41 H new ATOM 0 HB2 SER A 8 7.640 8.558 3.398 1.00 43.41 H new ATOM 0 HB3 SER A 8 6.940 8.707 1.799 1.00 43.41 H new ATOM 0 HG SER A 8 6.871 6.507 1.581 1.00 72.05 H new ATOM 136 N LYS A 9 10.277 6.371 2.718 1.00 43.50 N ATOM 137 CA LYS A 9 11.237 5.708 3.594 1.00 3.15 C ATOM 138 C LYS A 9 12.648 6.235 3.351 1.00 35.40 C ATOM 139 O LYS A 9 13.429 6.397 4.290 1.00 42.33 O ATOM 140 CB LYS A 9 11.201 4.195 3.371 1.00 44.12 C ATOM 141 CG LYS A 9 10.270 3.462 4.321 1.00 60.21 C ATOM 142 CD LYS A 9 10.405 1.955 4.182 1.00 44.23 C ATOM 143 CE LYS A 9 9.244 1.228 4.841 1.00 21.23 C ATOM 144 NZ LYS A 9 9.636 -0.126 5.321 1.00 24.15 N1+ ATOM 0 H LYS A 9 9.785 5.744 2.081 1.00 43.50 H new ATOM 0 HA LYS A 9 10.960 5.924 4.626 1.00 3.15 H new ATOM 0 HB2 LYS A 9 10.891 3.995 2.345 1.00 44.12 H new ATOM 0 HB3 LYS A 9 12.209 3.796 3.483 1.00 44.12 H new ATOM 0 HG2 LYS A 9 10.492 3.755 5.347 1.00 60.21 H new ATOM 0 HG3 LYS A 9 9.240 3.756 4.121 1.00 60.21 H new ATOM 0 HD2 LYS A 9 10.450 1.689 3.126 1.00 44.23 H new ATOM 0 HD3 LYS A 9 11.342 1.630 4.633 1.00 44.23 H new ATOM 0 HE2 LYS A 9 8.876 1.818 5.680 1.00 21.23 H new ATOM 0 HE3 LYS A 9 8.422 1.137 4.130 1.00 21.23 H new ATOM 0 HZ1 LYS A 9 8.816 -0.588 5.764 1.00 24.15 H new ATOM 0 HZ2 LYS A 9 9.963 -0.698 4.517 1.00 24.15 H new ATOM 0 HZ3 LYS A 9 10.403 -0.039 6.018 1.00 24.15 H new ATOM 158 N ILE A 10 12.966 6.503 2.090 1.00 72.33 N ATOM 159 CA ILE A 10 14.282 7.014 1.727 1.00 13.12 C ATOM 160 C ILE A 10 14.517 8.398 2.322 1.00 11.41 C ATOM 161 O ILE A 10 15.519 8.631 2.999 1.00 14.01 O ATOM 162 CB ILE A 10 14.455 7.089 0.197 1.00 73.15 C ATOM 163 CG1 ILE A 10 14.270 5.704 -0.427 1.00 11.34 C ATOM 164 CG2 ILE A 10 15.822 7.657 -0.154 1.00 73.02 C ATOM 165 CD1 ILE A 10 13.455 5.720 -1.701 1.00 61.55 C ATOM 0 H ILE A 10 12.331 6.375 1.302 1.00 72.33 H new ATOM 0 HA ILE A 10 15.015 6.317 2.134 1.00 13.12 H new ATOM 0 HB ILE A 10 13.693 7.754 -0.209 1.00 73.15 H new ATOM 0 HG12 ILE A 10 15.250 5.275 -0.637 1.00 11.34 H new ATOM 0 HG13 ILE A 10 13.785 5.050 0.297 1.00 11.34 H new ATOM 0 HG21 ILE A 10 15.929 7.704 -1.238 1.00 73.02 H new ATOM 0 HG22 ILE A 10 15.918 8.659 0.264 1.00 73.02 H new ATOM 0 HG23 ILE A 10 16.600 7.016 0.260 1.00 73.02 H new ATOM 0 HD11 ILE A 10 13.364 4.705 -2.088 1.00 61.55 H new ATOM 0 HD12 ILE A 10 12.462 6.119 -1.493 1.00 61.55 H new ATOM 0 HD13 ILE A 10 13.950 6.348 -2.442 1.00 61.55 H new ATOM 177 N ARG A 11 13.588 9.312 2.066 1.00 0.13 N ATOM 178 CA ARG A 11 13.693 10.673 2.577 1.00 65.51 C ATOM 179 C ARG A 11 13.930 10.671 4.085 1.00 41.44 C ATOM 180 O ARG A 11 14.591 11.561 4.622 1.00 72.44 O ATOM 181 CB ARG A 11 12.425 11.464 2.251 1.00 15.04 C ATOM 182 CG ARG A 11 12.673 12.946 2.024 1.00 21.32 C ATOM 183 CD ARG A 11 11.621 13.554 1.109 1.00 52.43 C ATOM 184 NE ARG A 11 12.020 13.499 -0.296 1.00 75.41 N ATOM 185 CZ ARG A 11 12.851 14.370 -0.857 1.00 32.22 C ATOM 186 NH1 ARG A 11 13.368 15.356 -0.138 1.00 23.24 N1+ ATOM 187 NH2 ARG A 11 13.166 14.255 -2.140 1.00 20.32 N ATOM 0 H ARG A 11 12.753 9.135 1.507 1.00 0.13 H new ATOM 0 HA ARG A 11 14.545 11.150 2.093 1.00 65.51 H new ATOM 0 HB2 ARG A 11 11.962 11.041 1.359 1.00 15.04 H new ATOM 0 HB3 ARG A 11 11.712 11.344 3.067 1.00 15.04 H new ATOM 0 HG2 ARG A 11 12.669 13.467 2.981 1.00 21.32 H new ATOM 0 HG3 ARG A 11 13.662 13.088 1.588 1.00 21.32 H new ATOM 0 HD2 ARG A 11 10.677 13.024 1.239 1.00 52.43 H new ATOM 0 HD3 ARG A 11 11.446 14.591 1.396 1.00 52.43 H new ATOM 0 HE ARG A 11 11.640 12.752 -0.877 1.00 75.41 H new ATOM 0 HH11 ARG A 11 13.128 15.448 0.849 1.00 23.24 H new ATOM 0 HH12 ARG A 11 14.006 16.023 -0.572 1.00 23.24 H new ATOM 0 HH21 ARG A 11 12.770 13.497 -2.696 1.00 20.32 H new ATOM 0 HH22 ARG A 11 13.804 14.924 -2.570 1.00 20.32 H new ATOM 201 N ARG A 12 13.385 9.667 4.763 1.00 51.21 N ATOM 202 CA ARG A 12 13.534 9.550 6.208 1.00 65.20 C ATOM 203 C ARG A 12 14.867 8.897 6.566 1.00 74.11 C ATOM 204 O ARG A 12 15.481 9.228 7.580 1.00 62.24 O ATOM 205 CB ARG A 12 12.381 8.735 6.798 1.00 65.24 C ATOM 206 CG ARG A 12 11.943 9.209 8.174 1.00 33.21 C ATOM 207 CD ARG A 12 10.443 9.045 8.367 1.00 44.21 C ATOM 208 NE ARG A 12 10.010 7.667 8.151 1.00 72.10 N ATOM 209 CZ ARG A 12 8.855 7.182 8.591 1.00 24.40 C ATOM 210 NH1 ARG A 12 8.020 7.959 9.267 1.00 42.44 N1+ ATOM 211 NH2 ARG A 12 8.532 5.917 8.357 1.00 3.22 N ATOM 0 H ARG A 12 12.836 8.922 4.334 1.00 51.21 H new ATOM 0 HA ARG A 12 13.514 10.554 6.632 1.00 65.20 H new ATOM 0 HB2 ARG A 12 11.530 8.781 6.119 1.00 65.24 H new ATOM 0 HB3 ARG A 12 12.682 7.689 6.862 1.00 65.24 H new ATOM 0 HG2 ARG A 12 12.474 8.645 8.941 1.00 33.21 H new ATOM 0 HG3 ARG A 12 12.215 10.256 8.303 1.00 33.21 H new ATOM 0 HD2 ARG A 12 10.171 9.356 9.376 1.00 44.21 H new ATOM 0 HD3 ARG A 12 9.915 9.703 7.677 1.00 44.21 H new ATOM 0 HE ARG A 12 10.629 7.043 7.634 1.00 72.10 H new ATOM 0 HH11 ARG A 12 8.264 8.932 9.450 1.00 42.44 H new ATOM 0 HH12 ARG A 12 7.133 7.584 9.604 1.00 42.44 H new ATOM 0 HH21 ARG A 12 9.171 5.315 7.838 1.00 3.22 H new ATOM 0 HH22 ARG A 12 7.644 5.546 8.696 1.00 3.22 H new ATOM 225 N THR A 13 15.308 7.967 5.725 1.00 63.21 N ATOM 226 CA THR A 13 16.567 7.266 5.953 1.00 61.45 C ATOM 227 C THR A 13 17.759 8.166 5.652 1.00 65.10 C ATOM 228 O THR A 13 18.849 7.968 6.187 1.00 25.05 O ATOM 229 CB THR A 13 16.665 5.994 5.088 1.00 32.44 C ATOM 230 OG1 THR A 13 15.584 5.108 5.394 1.00 33.43 O ATOM 231 CG2 THR A 13 17.991 5.284 5.320 1.00 72.25 C ATOM 0 H THR A 13 14.813 7.681 4.880 1.00 63.21 H new ATOM 0 HA THR A 13 16.587 6.983 7.005 1.00 61.45 H new ATOM 0 HB THR A 13 16.606 6.288 4.040 1.00 32.44 H new ATOM 0 HG1 THR A 13 14.756 5.454 5.000 1.00 33.43 H new ATOM 0 HG21 THR A 13 18.038 4.389 4.699 1.00 72.25 H new ATOM 0 HG22 THR A 13 18.812 5.951 5.058 1.00 72.25 H new ATOM 0 HG23 THR A 13 18.074 5.002 6.370 1.00 72.25 H new ATOM 239 N ASN A 14 17.545 9.156 4.791 1.00 35.44 N ATOM 240 CA ASN A 14 18.604 10.088 4.419 1.00 14.12 C ATOM 241 C ASN A 14 19.257 10.692 5.658 1.00 52.42 C ATOM 242 O ASN A 14 20.454 10.536 5.897 1.00 32.11 O ATOM 243 CB ASN A 14 18.044 11.200 3.530 1.00 55.34 C ATOM 244 CG ASN A 14 18.353 10.978 2.062 1.00 54.12 C ATOM 245 OD1 ASN A 14 18.774 11.898 1.360 1.00 0.32 O ATOM 246 ND2 ASN A 14 18.147 9.753 1.593 1.00 63.12 N ATOM 0 H ASN A 14 16.649 9.334 4.338 1.00 35.44 H new ATOM 0 HA ASN A 14 19.362 9.535 3.864 1.00 14.12 H new ATOM 0 HB2 ASN A 14 16.964 11.261 3.666 1.00 55.34 H new ATOM 0 HB3 ASN A 14 18.459 12.157 3.845 1.00 55.34 H new ATOM 0 HD21 ASN A 14 18.339 9.543 0.613 1.00 63.12 H new ATOM 0 HD22 ASN A 14 17.797 9.022 2.212 1.00 63.12 H new ATOM 253 N PRO A 15 18.453 11.398 6.467 1.00 51.30 N ATOM 254 CA PRO A 15 18.930 12.039 7.696 1.00 5.31 C ATOM 255 C PRO A 15 19.289 11.025 8.777 1.00 2.14 C ATOM 256 O PRO A 15 20.350 11.113 9.395 1.00 5.33 O ATOM 257 CB PRO A 15 17.737 12.891 8.137 1.00 53.03 C ATOM 258 CG PRO A 15 16.548 12.215 7.545 1.00 61.31 C ATOM 259 CD PRO A 15 17.014 11.624 6.244 1.00 34.45 C ATOM 0 HA PRO A 15 19.842 12.612 7.530 1.00 5.31 H new ATOM 0 HB2 PRO A 15 17.665 12.939 9.224 1.00 53.03 H new ATOM 0 HB3 PRO A 15 17.829 13.916 7.778 1.00 53.03 H new ATOM 0 HG2 PRO A 15 16.167 11.441 8.211 1.00 61.31 H new ATOM 0 HG3 PRO A 15 15.736 12.924 7.383 1.00 61.31 H new ATOM 0 HD2 PRO A 15 16.492 10.695 6.015 1.00 34.45 H new ATOM 0 HD3 PRO A 15 16.839 12.302 5.409 1.00 34.45 H new ATOM 267 N ILE A 16 18.400 10.063 8.998 1.00 42.30 N ATOM 268 CA ILE A 16 18.625 9.032 10.003 1.00 23.32 C ATOM 269 C ILE A 16 19.940 8.301 9.756 1.00 15.05 C ATOM 270 O ILE A 16 20.540 7.750 10.680 1.00 12.43 O ATOM 271 CB ILE A 16 17.476 8.006 10.024 1.00 14.11 C ATOM 272 CG1 ILE A 16 16.152 8.696 10.354 1.00 44.24 C ATOM 273 CG2 ILE A 16 17.770 6.902 11.030 1.00 75.41 C ATOM 274 CD1 ILE A 16 14.937 7.843 10.066 1.00 3.11 C ATOM 0 H ILE A 16 17.517 9.976 8.495 1.00 42.30 H new ATOM 0 HA ILE A 16 18.668 9.536 10.968 1.00 23.32 H new ATOM 0 HB ILE A 16 17.392 7.557 9.035 1.00 14.11 H new ATOM 0 HG12 ILE A 16 16.149 8.973 11.408 1.00 44.24 H new ATOM 0 HG13 ILE A 16 16.081 9.620 9.781 1.00 44.24 H new ATOM 0 HG21 ILE A 16 16.949 6.185 11.033 1.00 75.41 H new ATOM 0 HG22 ILE A 16 18.694 6.395 10.754 1.00 75.41 H new ATOM 0 HG23 ILE A 16 17.877 7.335 12.024 1.00 75.41 H new ATOM 0 HD11 ILE A 16 14.034 8.397 10.324 1.00 3.11 H new ATOM 0 HD12 ILE A 16 14.915 7.587 9.007 1.00 3.11 H new ATOM 0 HD13 ILE A 16 14.985 6.930 10.659 1.00 3.11 H new ATOM 286 N PHE A 17 20.384 8.301 8.504 1.00 22.53 N ATOM 287 CA PHE A 17 21.630 7.639 8.134 1.00 75.03 C ATOM 288 C PHE A 17 22.767 8.649 8.012 1.00 21.31 C ATOM 289 O PHE A 17 23.938 8.306 8.182 1.00 54.01 O ATOM 290 CB PHE A 17 21.459 6.884 6.815 1.00 72.10 C ATOM 291 CG PHE A 17 22.726 6.243 6.322 1.00 12.33 C ATOM 292 CD1 PHE A 17 23.164 6.452 5.025 1.00 2.40 C ATOM 293 CD2 PHE A 17 23.476 5.432 7.158 1.00 25.12 C ATOM 294 CE1 PHE A 17 24.329 5.864 4.568 1.00 21.21 C ATOM 295 CE2 PHE A 17 24.642 4.842 6.707 1.00 63.24 C ATOM 296 CZ PHE A 17 25.068 5.057 5.411 1.00 42.30 C ATOM 0 H PHE A 17 19.900 8.752 7.728 1.00 22.53 H new ATOM 0 HA PHE A 17 21.882 6.928 8.921 1.00 75.03 H new ATOM 0 HB2 PHE A 17 20.698 6.114 6.942 1.00 72.10 H new ATOM 0 HB3 PHE A 17 21.091 7.574 6.056 1.00 72.10 H new ATOM 0 HD1 PHE A 17 22.589 7.082 4.363 1.00 2.40 H new ATOM 0 HD2 PHE A 17 23.147 5.259 8.172 1.00 25.12 H new ATOM 0 HE1 PHE A 17 24.660 6.035 3.554 1.00 21.21 H new ATOM 0 HE2 PHE A 17 25.220 4.213 7.368 1.00 63.24 H new ATOM 0 HZ PHE A 17 25.978 4.595 5.057 1.00 42.30 H new ATOM 306 N CYS A 18 22.415 9.895 7.716 1.00 34.24 N ATOM 307 CA CYS A 18 23.404 10.956 7.569 1.00 25.42 C ATOM 308 C CYS A 18 23.921 11.409 8.932 1.00 32.04 C ATOM 309 O CYS A 18 25.056 11.870 9.053 1.00 21.51 O ATOM 310 CB CYS A 18 22.800 12.145 6.820 1.00 50.24 C ATOM 311 SG CYS A 18 23.027 12.079 5.013 1.00 40.21 S ATOM 0 H CYS A 18 21.451 10.195 7.573 1.00 34.24 H new ATOM 0 HA CYS A 18 24.242 10.561 6.994 1.00 25.42 H new ATOM 0 HB2 CYS A 18 21.734 12.195 7.040 1.00 50.24 H new ATOM 0 HB3 CYS A 18 23.247 13.064 7.198 1.00 50.24 H new ATOM 0 HG CYS A 18 22.071 11.377 4.481 1.00 40.21 H new