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=-0.011) USER MOD Single : A 7 GLN : amide:sc= -0.0272 X(o=-0.027,f=-0.35) 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 88:sc= 1.25 USER MOD Single : A 14 ASN : amide:sc= -0.0991 X(o=-0.099,f=0) USER MOD Single : A 18 CYS SG : rot 87:sc= -0.0439 USER MOD ----------------------------------------------------------------- ATOM 33 N CYS A 3 5.931 1.446 -3.450 1.00 42.35 N ATOM 34 CA CYS A 3 6.609 2.592 -4.044 1.00 12.42 C ATOM 35 C CYS A 3 6.534 3.807 -3.123 1.00 71.24 C ATOM 36 O CYS A 3 7.559 4.361 -2.725 1.00 3.34 O ATOM 37 CB CYS A 3 5.991 2.930 -5.402 1.00 72.13 C ATOM 38 SG CYS A 3 6.277 1.667 -6.684 1.00 70.53 S ATOM 0 HA CYS A 3 7.657 2.328 -4.185 1.00 12.42 H new ATOM 0 HB2 CYS A 3 4.917 3.068 -5.276 1.00 72.13 H new ATOM 0 HB3 CYS A 3 6.396 3.881 -5.747 1.00 72.13 H new ATOM 0 HG CYS A 3 5.715 2.041 -7.795 1.00 70.53 H new ATOM 43 N ARG A 4 5.314 4.213 -2.788 1.00 14.21 N ATOM 44 CA ARG A 4 5.104 5.361 -1.914 1.00 1.45 C ATOM 45 C ARG A 4 5.878 5.200 -0.609 1.00 13.00 C ATOM 46 O ARG A 4 6.615 6.097 -0.199 1.00 73.41 O ATOM 47 CB ARG A 4 3.614 5.538 -1.617 1.00 34.42 C ATOM 48 CG ARG A 4 2.896 6.433 -2.614 1.00 51.42 C ATOM 49 CD ARG A 4 2.883 7.882 -2.154 1.00 20.23 C ATOM 50 NE ARG A 4 2.985 8.813 -3.275 1.00 30.40 N ATOM 51 CZ ARG A 4 1.958 9.145 -4.050 1.00 12.23 C ATOM 52 NH1 ARG A 4 0.760 8.624 -3.826 1.00 75.14 N1+ ATOM 53 NH2 ARG A 4 2.130 9.999 -5.050 1.00 2.41 N ATOM 0 H ARG A 4 4.456 3.764 -3.108 1.00 14.21 H new ATOM 0 HA ARG A 4 5.473 6.249 -2.428 1.00 1.45 H new ATOM 0 HB2 ARG A 4 3.135 4.559 -1.610 1.00 34.42 H new ATOM 0 HB3 ARG A 4 3.499 5.957 -0.617 1.00 34.42 H new ATOM 0 HG2 ARG A 4 3.385 6.363 -3.585 1.00 51.42 H new ATOM 0 HG3 ARG A 4 1.872 6.083 -2.747 1.00 51.42 H new ATOM 0 HD2 ARG A 4 1.964 8.079 -1.602 1.00 20.23 H new ATOM 0 HD3 ARG A 4 3.711 8.051 -1.466 1.00 20.23 H new ATOM 0 HE ARG A 4 3.894 9.231 -3.474 1.00 30.40 H new ATOM 0 HH11 ARG A 4 0.625 7.967 -3.058 1.00 75.14 H new ATOM 0 HH12 ARG A 4 -0.027 8.880 -4.422 1.00 75.14 H new ATOM 0 HH21 ARG A 4 3.051 10.401 -5.224 1.00 2.41 H new ATOM 0 HH22 ARG A 4 1.341 10.254 -5.645 1.00 2.41 H new ATOM 67 N GLN A 5 5.705 4.052 0.038 1.00 40.52 N ATOM 68 CA GLN A 5 6.386 3.776 1.297 1.00 31.05 C ATOM 69 C GLN A 5 7.899 3.861 1.128 1.00 52.32 C ATOM 70 O GLN A 5 8.598 4.419 1.974 1.00 60.25 O ATOM 71 CB GLN A 5 5.997 2.391 1.818 1.00 51.44 C ATOM 72 CG GLN A 5 6.593 2.062 3.177 1.00 40.23 C ATOM 73 CD GLN A 5 5.748 2.577 4.325 1.00 14.04 C ATOM 74 OE1 GLN A 5 4.614 2.137 4.523 1.00 64.00 O ATOM 75 NE2 GLN A 5 6.294 3.515 5.090 1.00 62.24 N ATOM 0 H GLN A 5 5.100 3.299 -0.289 1.00 40.52 H new ATOM 0 HA GLN A 5 6.077 4.530 2.021 1.00 31.05 H new ATOM 0 HB2 GLN A 5 4.911 2.328 1.882 1.00 51.44 H new ATOM 0 HB3 GLN A 5 6.318 1.638 1.098 1.00 51.44 H new ATOM 0 HG2 GLN A 5 6.704 0.982 3.269 1.00 40.23 H new ATOM 0 HG3 GLN A 5 7.592 2.492 3.245 1.00 40.23 H new ATOM 0 HE21 GLN A 5 7.236 3.851 4.891 1.00 62.24 H new ATOM 0 HE22 GLN A 5 5.771 3.899 5.877 1.00 62.24 H new ATOM 84 N TRP A 6 8.399 3.305 0.029 1.00 74.22 N ATOM 85 CA TRP A 6 9.830 3.319 -0.251 1.00 54.14 C ATOM 86 C TRP A 6 10.337 4.746 -0.423 1.00 12.45 C ATOM 87 O TRP A 6 11.300 5.154 0.225 1.00 70.12 O ATOM 88 CB TRP A 6 10.132 2.501 -1.507 1.00 11.32 C ATOM 89 CG TRP A 6 11.558 2.611 -1.958 1.00 71.43 C ATOM 90 CD1 TRP A 6 12.676 2.417 -1.198 1.00 22.40 C ATOM 91 CD2 TRP A 6 12.017 2.943 -3.273 1.00 31.10 C ATOM 92 NE1 TRP A 6 13.802 2.609 -1.962 1.00 41.01 N ATOM 93 CE2 TRP A 6 13.424 2.931 -3.239 1.00 23.31 C ATOM 94 CE3 TRP A 6 11.375 3.246 -4.477 1.00 23.04 C ATOM 95 CZ2 TRP A 6 14.199 3.213 -4.362 1.00 21.50 C ATOM 96 CZ3 TRP A 6 12.145 3.525 -5.591 1.00 33.20 C ATOM 97 CH2 TRP A 6 13.545 3.507 -5.527 1.00 23.32 C ATOM 0 H TRP A 6 7.835 2.839 -0.682 1.00 74.22 H new ATOM 0 HA TRP A 6 10.346 2.871 0.598 1.00 54.14 H new ATOM 0 HB2 TRP A 6 9.899 1.454 -1.315 1.00 11.32 H new ATOM 0 HB3 TRP A 6 9.477 2.831 -2.313 1.00 11.32 H new ATOM 0 HD1 TRP A 6 12.675 2.152 -0.151 1.00 22.40 H new ATOM 0 HE1 TRP A 6 14.763 2.525 -1.632 1.00 41.01 H new ATOM 0 HE3 TRP A 6 10.297 3.262 -4.536 1.00 23.04 H new ATOM 0 HZ2 TRP A 6 15.278 3.200 -4.314 1.00 21.50 H new ATOM 0 HZ3 TRP A 6 11.659 3.761 -6.526 1.00 33.20 H new ATOM 0 HH2 TRP A 6 14.119 3.730 -6.415 1.00 23.32 H new ATOM 108 N GLN A 7 9.683 5.500 -1.301 1.00 64.21 N ATOM 109 CA GLN A 7 10.070 6.882 -1.559 1.00 32.52 C ATOM 110 C GLN A 7 10.171 7.670 -0.257 1.00 14.01 C ATOM 111 O GLN A 7 11.162 8.358 -0.013 1.00 2.53 O ATOM 112 CB GLN A 7 9.062 7.549 -2.495 1.00 54.23 C ATOM 113 CG GLN A 7 9.251 7.177 -3.958 1.00 32.52 C ATOM 114 CD GLN A 7 10.441 7.872 -4.588 1.00 62.20 C ATOM 115 OE1 GLN A 7 10.634 9.076 -4.419 1.00 22.11 O ATOM 116 NE2 GLN A 7 11.249 7.114 -5.320 1.00 55.02 N ATOM 0 H GLN A 7 8.883 5.177 -1.845 1.00 64.21 H new ATOM 0 HA GLN A 7 11.050 6.876 -2.036 1.00 32.52 H new ATOM 0 HB2 GLN A 7 8.054 7.273 -2.186 1.00 54.23 H new ATOM 0 HB3 GLN A 7 9.142 8.631 -2.391 1.00 54.23 H new ATOM 0 HG2 GLN A 7 9.380 6.098 -4.041 1.00 32.52 H new ATOM 0 HG3 GLN A 7 8.349 7.434 -4.514 1.00 32.52 H new ATOM 0 HE21 GLN A 7 11.051 6.120 -5.434 1.00 55.02 H new ATOM 0 HE22 GLN A 7 12.067 7.526 -5.768 1.00 55.02 H new ATOM 125 N SER A 8 9.140 7.565 0.574 1.00 14.14 N ATOM 126 CA SER A 8 9.112 8.272 1.850 1.00 61.41 C ATOM 127 C SER A 8 10.158 7.709 2.806 1.00 40.42 C ATOM 128 O SER A 8 10.785 8.448 3.565 1.00 20.21 O ATOM 129 CB SER A 8 7.721 8.173 2.480 1.00 43.41 C ATOM 130 OG SER A 8 7.721 8.694 3.798 1.00 72.05 O ATOM 0 H SER A 8 8.313 6.998 0.388 1.00 14.14 H new ATOM 0 HA SER A 8 9.345 9.320 1.663 1.00 61.41 H new ATOM 0 HB2 SER A 8 7.002 8.719 1.869 1.00 43.41 H new ATOM 0 HB3 SER A 8 7.399 7.132 2.497 1.00 43.41 H new ATOM 0 HG SER A 8 6.821 8.621 4.179 1.00 72.05 H new ATOM 136 N LYS A 9 10.340 6.393 2.766 1.00 43.50 N ATOM 137 CA LYS A 9 11.311 5.727 3.626 1.00 3.15 C ATOM 138 C LYS A 9 12.719 6.255 3.369 1.00 35.40 C ATOM 139 O LYS A 9 13.510 6.418 4.297 1.00 42.33 O ATOM 140 CB LYS A 9 11.272 4.214 3.400 1.00 44.12 C ATOM 141 CG LYS A 9 12.113 3.429 4.391 1.00 60.21 C ATOM 142 CD LYS A 9 11.490 2.079 4.703 1.00 44.23 C ATOM 143 CE LYS A 9 11.811 1.632 6.122 1.00 21.23 C ATOM 144 NZ LYS A 9 13.258 1.326 6.294 1.00 24.15 N1+ ATOM 0 H LYS A 9 9.827 5.766 2.146 1.00 43.50 H new ATOM 0 HA LYS A 9 11.046 5.939 4.662 1.00 3.15 H new ATOM 0 HB2 LYS A 9 10.239 3.872 3.462 1.00 44.12 H new ATOM 0 HB3 LYS A 9 11.619 3.997 2.390 1.00 44.12 H new ATOM 0 HG2 LYS A 9 13.114 3.284 3.985 1.00 60.21 H new ATOM 0 HG3 LYS A 9 12.222 4.002 5.312 1.00 60.21 H new ATOM 0 HD2 LYS A 9 10.409 2.137 4.574 1.00 44.23 H new ATOM 0 HD3 LYS A 9 11.856 1.336 3.995 1.00 44.23 H new ATOM 0 HE2 LYS A 9 11.519 2.414 6.824 1.00 21.23 H new ATOM 0 HE3 LYS A 9 11.222 0.748 6.366 1.00 21.23 H new ATOM 0 HZ1 LYS A 9 13.435 1.025 7.274 1.00 24.15 H new ATOM 0 HZ2 LYS A 9 13.531 0.563 5.643 1.00 24.15 H new ATOM 0 HZ3 LYS A 9 13.820 2.176 6.086 1.00 24.15 H new ATOM 158 N ILE A 10 13.024 6.519 2.102 1.00 72.33 N ATOM 159 CA ILE A 10 14.335 7.030 1.724 1.00 13.12 C ATOM 160 C ILE A 10 14.577 8.415 2.313 1.00 11.41 C ATOM 161 O ILE A 10 15.575 8.646 2.996 1.00 14.01 O ATOM 162 CB ILE A 10 14.491 7.101 0.194 1.00 73.15 C ATOM 163 CG1 ILE A 10 14.299 5.716 -0.426 1.00 11.34 C ATOM 164 CG2 ILE A 10 15.856 7.666 -0.174 1.00 73.02 C ATOM 165 CD1 ILE A 10 13.461 5.728 -1.685 1.00 61.55 C ATOM 0 H ILE A 10 12.381 6.387 1.321 1.00 72.33 H new ATOM 0 HA ILE A 10 15.072 6.334 2.125 1.00 13.12 H new ATOM 0 HB ILE A 10 13.724 7.766 -0.203 1.00 73.15 H new ATOM 0 HG12 ILE A 10 15.276 5.290 -0.654 1.00 11.34 H new ATOM 0 HG13 ILE A 10 13.829 5.061 0.307 1.00 11.34 H new ATOM 0 HG21 ILE A 10 15.951 7.710 -1.259 1.00 73.02 H new ATOM 0 HG22 ILE A 10 15.958 8.669 0.240 1.00 73.02 H new ATOM 0 HG23 ILE A 10 16.637 7.024 0.233 1.00 73.02 H new ATOM 0 HD11 ILE A 10 13.367 4.712 -2.069 1.00 61.55 H new ATOM 0 HD12 ILE A 10 12.471 6.124 -1.459 1.00 61.55 H new ATOM 0 HD13 ILE A 10 13.940 6.357 -2.435 1.00 61.55 H new ATOM 177 N ARG A 11 13.655 9.335 2.045 1.00 0.13 N ATOM 178 CA ARG A 11 13.767 10.699 2.550 1.00 65.51 C ATOM 179 C ARG A 11 14.000 10.704 4.058 1.00 41.44 C ATOM 180 O ARG A 11 14.675 11.585 4.589 1.00 72.44 O ATOM 181 CB ARG A 11 12.503 11.494 2.216 1.00 15.04 C ATOM 182 CG ARG A 11 12.398 11.883 0.750 1.00 21.32 C ATOM 183 CD ARG A 11 10.963 12.196 0.358 1.00 52.43 C ATOM 184 NE ARG A 11 10.411 13.298 1.142 1.00 75.41 N ATOM 185 CZ ARG A 11 9.234 13.860 0.891 1.00 32.22 C ATOM 186 NH1 ARG A 11 8.489 13.427 -0.117 1.00 23.24 N1+ ATOM 187 NH2 ARG A 11 8.799 14.858 1.650 1.00 20.32 N ATOM 0 H ARG A 11 12.823 9.161 1.481 1.00 0.13 H new ATOM 0 HA ARG A 11 14.623 11.169 2.066 1.00 65.51 H new ATOM 0 HB2 ARG A 11 11.629 10.903 2.490 1.00 15.04 H new ATOM 0 HB3 ARG A 11 12.480 12.397 2.825 1.00 15.04 H new ATOM 0 HG2 ARG A 11 13.027 12.752 0.557 1.00 21.32 H new ATOM 0 HG3 ARG A 11 12.777 11.071 0.129 1.00 21.32 H new ATOM 0 HD2 ARG A 11 10.923 12.449 -0.701 1.00 52.43 H new ATOM 0 HD3 ARG A 11 10.347 11.308 0.497 1.00 52.43 H new ATOM 0 HE ARG A 11 10.959 13.655 1.925 1.00 75.41 H new ATOM 0 HH11 ARG A 11 8.819 12.660 -0.703 1.00 23.24 H new ATOM 0 HH12 ARG A 11 7.586 13.861 -0.307 1.00 23.24 H new ATOM 0 HH21 ARG A 11 9.369 15.194 2.427 1.00 20.32 H new ATOM 0 HH22 ARG A 11 7.895 15.289 1.457 1.00 20.32 H new ATOM 201 N ARG A 12 13.435 9.712 4.741 1.00 51.21 N ATOM 202 CA ARG A 12 13.580 9.604 6.188 1.00 65.20 C ATOM 203 C ARG A 12 14.908 8.949 6.554 1.00 74.11 C ATOM 204 O ARG A 12 15.518 9.281 7.571 1.00 62.24 O ATOM 205 CB ARG A 12 12.421 8.798 6.778 1.00 65.24 C ATOM 206 CG ARG A 12 11.257 9.656 7.245 1.00 33.21 C ATOM 207 CD ARG A 12 9.920 9.027 6.883 1.00 44.21 C ATOM 208 NE ARG A 12 9.791 7.673 7.415 1.00 72.10 N ATOM 209 CZ ARG A 12 8.627 7.051 7.564 1.00 24.40 C ATOM 210 NH1 ARG A 12 7.498 7.658 7.223 1.00 42.44 N1+ ATOM 211 NH2 ARG A 12 8.591 5.818 8.055 1.00 3.22 N ATOM 0 H ARG A 12 12.874 8.974 4.316 1.00 51.21 H new ATOM 0 HA ARG A 12 13.564 10.610 6.606 1.00 65.20 H new ATOM 0 HB2 ARG A 12 12.063 8.092 6.029 1.00 65.24 H new ATOM 0 HB3 ARG A 12 12.789 8.211 7.620 1.00 65.24 H new ATOM 0 HG2 ARG A 12 11.315 9.793 8.325 1.00 33.21 H new ATOM 0 HG3 ARG A 12 11.329 10.645 6.793 1.00 33.21 H new ATOM 0 HD2 ARG A 12 9.111 9.647 7.269 1.00 44.21 H new ATOM 0 HD3 ARG A 12 9.813 9.002 5.799 1.00 44.21 H new ATOM 0 HE ARG A 12 10.641 7.178 7.687 1.00 72.10 H new ATOM 0 HH11 ARG A 12 7.522 8.605 6.845 1.00 42.44 H new ATOM 0 HH12 ARG A 12 6.606 7.178 7.339 1.00 42.44 H new ATOM 0 HH21 ARG A 12 9.457 5.348 8.318 1.00 3.22 H new ATOM 0 HH22 ARG A 12 7.697 5.341 8.169 1.00 3.22 H new ATOM 225 N THR A 13 15.351 8.015 5.718 1.00 63.21 N ATOM 226 CA THR A 13 16.606 7.311 5.954 1.00 61.45 C ATOM 227 C THR A 13 17.803 8.206 5.657 1.00 65.10 C ATOM 228 O THR A 13 18.887 8.010 6.203 1.00 25.05 O ATOM 229 CB THR A 13 16.706 6.038 5.093 1.00 32.44 C ATOM 230 OG1 THR A 13 15.621 5.154 5.398 1.00 33.43 O ATOM 231 CG2 THR A 13 18.029 5.325 5.333 1.00 72.25 C ATOM 0 H THR A 13 14.859 7.728 4.871 1.00 63.21 H new ATOM 0 HA THR A 13 16.618 7.031 7.007 1.00 61.45 H new ATOM 0 HB THR A 13 16.653 6.330 4.044 1.00 32.44 H new ATOM 0 HG1 THR A 13 14.849 5.377 4.837 1.00 33.43 H new ATOM 0 HG21 THR A 13 18.077 4.429 4.714 1.00 72.25 H new ATOM 0 HG22 THR A 13 18.853 5.990 5.073 1.00 72.25 H new ATOM 0 HG23 THR A 13 18.106 5.045 6.384 1.00 72.25 H new ATOM 239 N ASN A 14 17.597 9.192 4.789 1.00 35.44 N ATOM 240 CA ASN A 14 18.661 10.118 4.419 1.00 14.12 C ATOM 241 C ASN A 14 19.311 10.725 5.660 1.00 52.42 C ATOM 242 O ASN A 14 20.507 10.566 5.905 1.00 32.11 O ATOM 243 CB ASN A 14 18.109 11.231 3.525 1.00 55.34 C ATOM 244 CG ASN A 14 18.403 10.991 2.057 1.00 54.12 C ATOM 245 OD1 ASN A 14 18.828 11.898 1.341 1.00 0.32 O ATOM 246 ND2 ASN A 14 18.177 9.764 1.600 1.00 63.12 N ATOM 0 H ASN A 14 16.704 9.370 4.329 1.00 35.44 H new ATOM 0 HA ASN A 14 19.419 9.560 3.869 1.00 14.12 H new ATOM 0 HB2 ASN A 14 17.031 11.309 3.669 1.00 55.34 H new ATOM 0 HB3 ASN A 14 18.541 12.185 3.828 1.00 55.34 H new ATOM 0 HD21 ASN A 14 18.356 9.544 0.620 1.00 63.12 H new ATOM 0 HD22 ASN A 14 17.824 9.042 2.229 1.00 63.12 H new ATOM 253 N PRO A 15 18.504 11.435 6.463 1.00 51.30 N ATOM 254 CA PRO A 15 18.978 12.078 7.693 1.00 5.31 C ATOM 255 C PRO A 15 19.328 11.066 8.778 1.00 2.14 C ATOM 256 O PRO A 15 20.386 11.151 9.401 1.00 5.33 O ATOM 257 CB PRO A 15 17.786 12.935 8.126 1.00 53.03 C ATOM 258 CG PRO A 15 16.598 12.262 7.530 1.00 61.31 C ATOM 259 CD PRO A 15 17.068 11.665 6.232 1.00 34.45 C ATOM 0 HA PRO A 15 19.893 12.647 7.529 1.00 5.31 H new ATOM 0 HB2 PRO A 15 17.709 12.986 9.212 1.00 53.03 H new ATOM 0 HB3 PRO A 15 17.883 13.959 7.765 1.00 53.03 H new ATOM 0 HG2 PRO A 15 16.211 11.491 8.196 1.00 61.31 H new ATOM 0 HG3 PRO A 15 15.790 12.974 7.362 1.00 61.31 H new ATOM 0 HD2 PRO A 15 16.544 10.737 6.003 1.00 34.45 H new ATOM 0 HD3 PRO A 15 16.899 12.341 5.394 1.00 34.45 H new ATOM 267 N ILE A 16 18.434 10.107 8.998 1.00 42.30 N ATOM 268 CA ILE A 16 18.651 9.078 10.007 1.00 23.32 C ATOM 269 C ILE A 16 19.965 8.341 9.767 1.00 15.05 C ATOM 270 O ILE A 16 20.558 7.789 10.694 1.00 12.43 O ATOM 271 CB ILE A 16 17.499 8.056 10.026 1.00 14.11 C ATOM 272 CG1 ILE A 16 16.176 8.753 10.349 1.00 44.24 C ATOM 273 CG2 ILE A 16 17.783 6.955 11.035 1.00 75.41 C ATOM 274 CD1 ILE A 16 14.959 7.904 10.058 1.00 3.11 C ATOM 0 H ILE A 16 17.553 10.022 8.491 1.00 42.30 H new ATOM 0 HA ILE A 16 18.692 9.585 10.971 1.00 23.32 H new ATOM 0 HB ILE A 16 17.419 7.603 9.038 1.00 14.11 H new ATOM 0 HG12 ILE A 16 16.170 9.033 11.402 1.00 44.24 H new ATOM 0 HG13 ILE A 16 16.111 9.676 9.773 1.00 44.24 H new ATOM 0 HG21 ILE A 16 16.959 6.241 11.036 1.00 75.41 H new ATOM 0 HG22 ILE A 16 18.707 6.443 10.765 1.00 75.41 H new ATOM 0 HG23 ILE A 16 17.887 7.390 12.029 1.00 75.41 H new ATOM 0 HD11 ILE A 16 14.057 8.462 10.311 1.00 3.11 H new ATOM 0 HD12 ILE A 16 14.941 7.645 8.999 1.00 3.11 H new ATOM 0 HD13 ILE A 16 15.001 6.992 10.654 1.00 3.11 H new ATOM 286 N PHE A 17 20.415 8.337 8.516 1.00 22.53 N ATOM 287 CA PHE A 17 21.659 7.669 8.154 1.00 75.03 C ATOM 288 C PHE A 17 22.801 8.674 8.035 1.00 21.31 C ATOM 289 O PHE A 17 23.969 8.327 8.210 1.00 54.01 O ATOM 290 CB PHE A 17 21.491 6.912 6.835 1.00 72.10 C ATOM 291 CG PHE A 17 22.755 6.259 6.353 1.00 12.33 C ATOM 292 CD1 PHE A 17 23.486 5.431 7.191 1.00 2.40 C ATOM 293 CD2 PHE A 17 23.213 6.472 5.063 1.00 25.12 C ATOM 294 CE1 PHE A 17 24.649 4.828 6.751 1.00 21.21 C ATOM 295 CE2 PHE A 17 24.374 5.873 4.617 1.00 63.24 C ATOM 296 CZ PHE A 17 25.094 5.051 5.462 1.00 42.30 C ATOM 0 H PHE A 17 19.937 8.789 7.737 1.00 22.53 H new ATOM 0 HA PHE A 17 21.904 6.959 8.944 1.00 75.03 H new ATOM 0 HB2 PHE A 17 20.722 6.150 6.958 1.00 72.10 H new ATOM 0 HB3 PHE A 17 21.135 7.603 6.071 1.00 72.10 H new ATOM 0 HD1 PHE A 17 23.142 5.255 8.200 1.00 2.40 H new ATOM 0 HD2 PHE A 17 22.655 7.115 4.398 1.00 25.12 H new ATOM 0 HE1 PHE A 17 25.209 4.184 7.413 1.00 21.21 H new ATOM 0 HE2 PHE A 17 24.719 6.047 3.608 1.00 63.24 H new ATOM 0 HZ PHE A 17 26.004 4.583 5.116 1.00 42.30 H new ATOM 306 N CYS A 18 22.455 9.921 7.735 1.00 34.24 N ATOM 307 CA CYS A 18 23.450 10.977 7.591 1.00 25.42 C ATOM 308 C CYS A 18 23.947 11.446 8.955 1.00 32.04 C ATOM 309 O CYS A 18 25.071 11.931 9.084 1.00 21.51 O ATOM 310 CB CYS A 18 22.860 12.159 6.816 1.00 50.24 C ATOM 311 SG CYS A 18 23.088 12.054 5.013 1.00 40.21 S ATOM 0 H CYS A 18 21.493 10.225 7.587 1.00 34.24 H new ATOM 0 HA CYS A 18 24.296 10.572 7.036 1.00 25.42 H new ATOM 0 HB2 CYS A 18 21.794 12.226 7.033 1.00 50.24 H new ATOM 0 HB3 CYS A 18 23.317 13.080 7.176 1.00 50.24 H new ATOM 0 HG CYS A 18 22.113 11.371 4.491 1.00 40.21 H new