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= -0.181 X(o=-0.18,f=-0.64) USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=0) 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 58:sc= 1.3 USER MOD Single : A 14 ASN : amide:sc= -0.0729 X(o=-0.073,f=0) USER MOD Single : A 18 CYS SG : rot 87:sc=-0.00539 USER MOD ----------------------------------------------------------------- ATOM 33 N CYS A 3 6.021 1.238 -3.502 1.00 42.35 N ATOM 34 CA CYS A 3 6.628 2.383 -4.169 1.00 12.42 C ATOM 35 C CYS A 3 6.570 3.622 -3.281 1.00 71.24 C ATOM 36 O CYS A 3 7.602 4.144 -2.857 1.00 3.34 O ATOM 37 CB CYS A 3 5.922 2.661 -5.497 1.00 72.13 C ATOM 38 SG CYS A 3 5.978 1.271 -6.673 1.00 70.53 S ATOM 0 HA CYS A 3 7.674 2.145 -4.365 1.00 12.42 H new ATOM 0 HB2 CYS A 3 4.880 2.912 -5.297 1.00 72.13 H new ATOM 0 HB3 CYS A 3 6.377 3.535 -5.962 1.00 72.13 H new ATOM 0 HG CYS A 3 5.353 1.600 -7.764 1.00 70.53 H new ATOM 43 N ARG A 4 5.357 4.087 -3.001 1.00 14.21 N ATOM 44 CA ARG A 4 5.165 5.266 -2.165 1.00 1.45 C ATOM 45 C ARG A 4 5.908 5.120 -0.840 1.00 13.00 C ATOM 46 O ARG A 4 6.684 5.994 -0.454 1.00 73.41 O ATOM 47 CB ARG A 4 3.674 5.493 -1.902 1.00 34.42 C ATOM 48 CG ARG A 4 2.996 6.358 -2.953 1.00 51.42 C ATOM 49 CD ARG A 4 3.063 7.832 -2.589 1.00 20.23 C ATOM 50 NE ARG A 4 3.290 8.675 -3.758 1.00 30.40 N ATOM 51 CZ ARG A 4 2.333 9.018 -4.614 1.00 12.23 C ATOM 52 NH1 ARG A 4 1.092 8.592 -4.430 1.00 75.14 N1+ ATOM 53 NH2 ARG A 4 2.617 9.789 -5.656 1.00 2.41 N ATOM 0 H ARG A 4 4.493 3.665 -3.341 1.00 14.21 H new ATOM 0 HA ARG A 4 5.570 6.127 -2.697 1.00 1.45 H new ATOM 0 HB2 ARG A 4 3.170 4.527 -1.858 1.00 34.42 H new ATOM 0 HB3 ARG A 4 3.553 5.961 -0.925 1.00 34.42 H new ATOM 0 HG2 ARG A 4 3.473 6.199 -3.920 1.00 51.42 H new ATOM 0 HG3 ARG A 4 1.954 6.055 -3.058 1.00 51.42 H new ATOM 0 HD2 ARG A 4 2.133 8.128 -2.104 1.00 20.23 H new ATOM 0 HD3 ARG A 4 3.864 7.991 -1.867 1.00 20.23 H new ATOM 0 HE ARG A 4 4.235 9.020 -3.928 1.00 30.40 H new ATOM 0 HH11 ARG A 4 0.869 8.000 -3.630 1.00 75.14 H new ATOM 0 HH12 ARG A 4 0.359 8.857 -5.088 1.00 75.14 H new ATOM 0 HH21 ARG A 4 3.571 10.119 -5.801 1.00 2.41 H new ATOM 0 HH22 ARG A 4 1.881 10.051 -6.312 1.00 2.41 H new ATOM 67 N GLN A 5 5.665 4.010 -0.150 1.00 40.52 N ATOM 68 CA GLN A 5 6.310 3.750 1.131 1.00 31.05 C ATOM 69 C GLN A 5 7.828 3.845 1.005 1.00 52.32 C ATOM 70 O GLN A 5 8.499 4.404 1.873 1.00 60.25 O ATOM 71 CB GLN A 5 5.916 2.368 1.654 1.00 51.44 C ATOM 72 CG GLN A 5 6.343 2.118 3.092 1.00 40.23 C ATOM 73 CD GLN A 5 5.671 3.058 4.073 1.00 14.04 C ATOM 74 OE1 GLN A 5 6.114 4.191 4.269 1.00 64.00 O ATOM 75 NE2 GLN A 5 4.594 2.594 4.696 1.00 62.24 N ATOM 0 H GLN A 5 5.026 3.277 -0.457 1.00 40.52 H new ATOM 0 HA GLN A 5 5.974 4.508 1.839 1.00 31.05 H new ATOM 0 HB2 GLN A 5 4.834 2.255 1.580 1.00 51.44 H new ATOM 0 HB3 GLN A 5 6.360 1.606 1.014 1.00 51.44 H new ATOM 0 HG2 GLN A 5 6.109 1.088 3.363 1.00 40.23 H new ATOM 0 HG3 GLN A 5 7.424 2.230 3.170 1.00 40.23 H new ATOM 0 HE21 GLN A 5 4.261 1.649 4.504 1.00 62.24 H new ATOM 0 HE22 GLN A 5 4.100 3.182 5.367 1.00 62.24 H new ATOM 84 N TRP A 6 8.361 3.296 -0.080 1.00 74.22 N ATOM 85 CA TRP A 6 9.800 3.319 -0.320 1.00 54.14 C ATOM 86 C TRP A 6 10.304 4.749 -0.472 1.00 12.45 C ATOM 87 O TRP A 6 11.256 5.155 0.194 1.00 70.12 O ATOM 88 CB TRP A 6 10.142 2.508 -1.570 1.00 11.32 C ATOM 89 CG TRP A 6 11.579 2.625 -1.979 1.00 71.43 C ATOM 90 CD1 TRP A 6 12.675 2.428 -1.187 1.00 22.40 C ATOM 91 CD2 TRP A 6 12.076 2.966 -3.278 1.00 31.10 C ATOM 92 NE1 TRP A 6 13.823 2.628 -1.915 1.00 41.01 N ATOM 93 CE2 TRP A 6 13.482 2.958 -3.201 1.00 23.31 C ATOM 94 CE3 TRP A 6 11.470 3.277 -4.498 1.00 23.04 C ATOM 95 CZ2 TRP A 6 14.289 3.249 -4.298 1.00 21.50 C ATOM 96 CZ3 TRP A 6 12.272 3.565 -5.585 1.00 33.20 C ATOM 97 CH2 TRP A 6 13.669 3.550 -5.480 1.00 23.32 C ATOM 0 H TRP A 6 7.819 2.830 -0.808 1.00 74.22 H new ATOM 0 HA TRP A 6 10.294 2.870 0.542 1.00 54.14 H new ATOM 0 HB2 TRP A 6 9.907 1.459 -1.389 1.00 11.32 H new ATOM 0 HB3 TRP A 6 9.509 2.839 -2.393 1.00 11.32 H new ATOM 0 HD1 TRP A 6 12.643 2.155 -0.142 1.00 22.40 H new ATOM 0 HE1 TRP A 6 14.774 2.544 -1.557 1.00 41.01 H new ATOM 0 HE3 TRP A 6 10.394 3.292 -4.589 1.00 23.04 H new ATOM 0 HZ2 TRP A 6 15.366 3.237 -4.219 1.00 21.50 H new ATOM 0 HZ3 TRP A 6 11.814 3.806 -6.533 1.00 33.20 H new ATOM 0 HH2 TRP A 6 14.268 3.780 -6.349 1.00 23.32 H new ATOM 108 N GLN A 7 9.660 5.509 -1.352 1.00 64.21 N ATOM 109 CA GLN A 7 10.045 6.894 -1.591 1.00 32.52 C ATOM 110 C GLN A 7 10.125 7.671 -0.281 1.00 14.01 C ATOM 111 O GLN A 7 11.111 8.358 -0.014 1.00 2.53 O ATOM 112 CB GLN A 7 9.047 7.567 -2.536 1.00 54.23 C ATOM 113 CG GLN A 7 8.841 6.814 -3.840 1.00 32.52 C ATOM 114 CD GLN A 7 8.788 7.734 -5.044 1.00 62.20 C ATOM 115 OE1 GLN A 7 7.908 8.589 -5.148 1.00 22.11 O ATOM 116 NE2 GLN A 7 9.732 7.563 -5.962 1.00 55.02 N ATOM 0 H GLN A 7 8.869 5.188 -1.911 1.00 64.21 H new ATOM 0 HA GLN A 7 11.032 6.895 -2.054 1.00 32.52 H new ATOM 0 HB2 GLN A 7 8.088 7.666 -2.028 1.00 54.23 H new ATOM 0 HB3 GLN A 7 9.394 8.576 -2.760 1.00 54.23 H new ATOM 0 HG2 GLN A 7 9.650 6.096 -3.972 1.00 32.52 H new ATOM 0 HG3 GLN A 7 7.914 6.243 -3.783 1.00 32.52 H new ATOM 0 HE21 GLN A 7 10.442 6.842 -5.835 1.00 55.02 H new ATOM 0 HE22 GLN A 7 9.747 8.153 -6.794 1.00 55.02 H new ATOM 125 N SER A 8 9.081 7.558 0.533 1.00 14.14 N ATOM 126 CA SER A 8 9.031 8.253 1.815 1.00 61.41 C ATOM 127 C SER A 8 10.066 7.685 2.781 1.00 40.42 C ATOM 128 O SER A 8 10.724 8.426 3.511 1.00 20.21 O ATOM 129 CB SER A 8 7.633 8.141 2.425 1.00 43.41 C ATOM 130 OG SER A 8 7.497 8.997 3.546 1.00 72.05 O ATOM 0 H SER A 8 8.258 6.992 0.328 1.00 14.14 H new ATOM 0 HA SER A 8 9.261 9.304 1.640 1.00 61.41 H new ATOM 0 HB2 SER A 8 6.884 8.396 1.675 1.00 43.41 H new ATOM 0 HB3 SER A 8 7.445 7.110 2.725 1.00 43.41 H new ATOM 0 HG SER A 8 6.594 8.909 3.918 1.00 72.05 H new ATOM 136 N LYS A 9 10.206 6.363 2.779 1.00 43.50 N ATOM 137 CA LYS A 9 11.162 5.694 3.653 1.00 3.15 C ATOM 138 C LYS A 9 12.574 6.219 3.420 1.00 35.40 C ATOM 139 O LYS A 9 13.370 6.322 4.354 1.00 42.33 O ATOM 140 CB LYS A 9 11.124 4.181 3.420 1.00 44.12 C ATOM 141 CG LYS A 9 11.906 3.387 4.452 1.00 60.21 C ATOM 142 CD LYS A 9 11.253 2.043 4.733 1.00 44.23 C ATOM 143 CE LYS A 9 11.598 1.537 6.125 1.00 21.23 C ATOM 144 NZ LYS A 9 10.739 2.157 7.171 1.00 24.15 N1+ ATOM 0 H LYS A 9 9.669 5.734 2.182 1.00 43.50 H new ATOM 0 HA LYS A 9 10.882 5.905 4.685 1.00 3.15 H new ATOM 0 HB2 LYS A 9 10.087 3.847 3.427 1.00 44.12 H new ATOM 0 HB3 LYS A 9 11.522 3.964 2.429 1.00 44.12 H new ATOM 0 HG2 LYS A 9 12.925 3.231 4.097 1.00 60.21 H new ATOM 0 HG3 LYS A 9 11.975 3.959 5.377 1.00 60.21 H new ATOM 0 HD2 LYS A 9 10.171 2.135 4.636 1.00 44.23 H new ATOM 0 HD3 LYS A 9 11.579 1.316 3.989 1.00 44.23 H new ATOM 0 HE2 LYS A 9 11.483 0.454 6.156 1.00 21.23 H new ATOM 0 HE3 LYS A 9 12.645 1.752 6.340 1.00 21.23 H new ATOM 0 HZ1 LYS A 9 11.006 1.785 8.105 1.00 24.15 H new ATOM 0 HZ2 LYS A 9 10.868 3.189 7.159 1.00 24.15 H new ATOM 0 HZ3 LYS A 9 9.742 1.930 6.981 1.00 24.15 H new ATOM 158 N ILE A 10 12.879 6.551 2.170 1.00 72.33 N ATOM 159 CA ILE A 10 14.194 7.068 1.815 1.00 13.12 C ATOM 160 C ILE A 10 14.416 8.457 2.406 1.00 11.41 C ATOM 161 O ILE A 10 15.432 8.713 3.051 1.00 14.01 O ATOM 162 CB ILE A 10 14.380 7.137 0.288 1.00 73.15 C ATOM 163 CG1 ILE A 10 14.216 5.747 -0.330 1.00 11.34 C ATOM 164 CG2 ILE A 10 15.744 7.717 -0.055 1.00 73.02 C ATOM 165 CD1 ILE A 10 13.449 5.752 -1.634 1.00 61.55 C ATOM 0 H ILE A 10 12.232 6.471 1.386 1.00 72.33 H new ATOM 0 HA ILE A 10 14.927 6.376 2.230 1.00 13.12 H new ATOM 0 HB ILE A 10 13.614 7.792 -0.127 1.00 73.15 H new ATOM 0 HG12 ILE A 10 15.202 5.315 -0.500 1.00 11.34 H new ATOM 0 HG13 ILE A 10 13.703 5.100 0.382 1.00 11.34 H new ATOM 0 HG21 ILE A 10 15.860 7.759 -1.138 1.00 73.02 H new ATOM 0 HG22 ILE A 10 15.826 8.722 0.358 1.00 73.02 H new ATOM 0 HG23 ILE A 10 16.525 7.086 0.369 1.00 73.02 H new ATOM 0 HD11 ILE A 10 13.371 4.733 -2.014 1.00 61.55 H new ATOM 0 HD12 ILE A 10 12.450 6.154 -1.467 1.00 61.55 H new ATOM 0 HD13 ILE A 10 13.972 6.372 -2.362 1.00 61.55 H new ATOM 177 N ARG A 11 13.457 9.350 2.181 1.00 0.13 N ATOM 178 CA ARG A 11 13.547 10.712 2.691 1.00 65.51 C ATOM 179 C ARG A 11 13.835 10.714 4.190 1.00 41.44 C ATOM 180 O ARG A 11 14.475 11.630 4.708 1.00 72.44 O ATOM 181 CB ARG A 11 12.249 11.472 2.410 1.00 15.04 C ATOM 182 CG ARG A 11 12.469 12.875 1.870 1.00 21.32 C ATOM 183 CD ARG A 11 12.242 12.937 0.368 1.00 52.43 C ATOM 184 NE ARG A 11 13.411 12.485 -0.382 1.00 75.41 N ATOM 185 CZ ARG A 11 14.530 13.192 -0.494 1.00 32.22 C ATOM 186 NH1 ARG A 11 14.631 14.377 0.093 1.00 23.24 N1+ ATOM 187 NH2 ARG A 11 15.551 12.713 -1.193 1.00 20.32 N ATOM 0 H ARG A 11 12.609 9.154 1.649 1.00 0.13 H new ATOM 0 HA ARG A 11 14.370 11.210 2.179 1.00 65.51 H new ATOM 0 HB2 ARG A 11 11.654 10.905 1.694 1.00 15.04 H new ATOM 0 HB3 ARG A 11 11.667 11.533 3.330 1.00 15.04 H new ATOM 0 HG2 ARG A 11 11.793 13.568 2.370 1.00 21.32 H new ATOM 0 HG3 ARG A 11 13.484 13.199 2.099 1.00 21.32 H new ATOM 0 HD2 ARG A 11 11.382 12.320 0.106 1.00 52.43 H new ATOM 0 HD3 ARG A 11 12.000 13.960 0.080 1.00 52.43 H new ATOM 0 HE ARG A 11 13.366 11.577 -0.845 1.00 75.41 H new ATOM 0 HH11 ARG A 11 13.848 14.747 0.632 1.00 23.24 H new ATOM 0 HH12 ARG A 11 15.491 14.918 0.005 1.00 23.24 H new ATOM 0 HH21 ARG A 11 15.477 11.801 -1.645 1.00 20.32 H new ATOM 0 HH22 ARG A 11 16.410 13.256 -1.279 1.00 20.32 H new ATOM 201 N ARG A 12 13.359 9.682 4.880 1.00 51.21 N ATOM 202 CA ARG A 12 13.564 9.566 6.319 1.00 65.20 C ATOM 203 C ARG A 12 14.904 8.904 6.625 1.00 74.11 C ATOM 204 O ARG A 12 15.545 9.209 7.631 1.00 62.24 O ATOM 205 CB ARG A 12 12.428 8.761 6.953 1.00 65.24 C ATOM 206 CG ARG A 12 11.262 9.617 7.418 1.00 33.21 C ATOM 207 CD ARG A 12 10.205 9.754 6.333 1.00 44.21 C ATOM 208 NE ARG A 12 9.538 8.484 6.054 1.00 72.10 N ATOM 209 CZ ARG A 12 8.556 7.991 6.801 1.00 24.40 C ATOM 210 NH1 ARG A 12 8.129 8.657 7.864 1.00 42.44 N1+ ATOM 211 NH2 ARG A 12 8.000 6.829 6.482 1.00 3.22 N ATOM 0 H ARG A 12 12.829 8.915 4.466 1.00 51.21 H new ATOM 0 HA ARG A 12 13.569 10.570 6.743 1.00 65.20 H new ATOM 0 HB2 ARG A 12 12.065 8.029 6.231 1.00 65.24 H new ATOM 0 HB3 ARG A 12 12.820 8.203 7.803 1.00 65.24 H new ATOM 0 HG2 ARG A 12 10.816 9.174 8.308 1.00 33.21 H new ATOM 0 HG3 ARG A 12 11.625 10.605 7.701 1.00 33.21 H new ATOM 0 HD2 ARG A 12 9.464 10.493 6.640 1.00 44.21 H new ATOM 0 HD3 ARG A 12 10.669 10.128 5.420 1.00 44.21 H new ATOM 0 HE ARG A 12 9.843 7.947 5.242 1.00 72.10 H new ATOM 0 HH11 ARG A 12 8.554 9.551 8.111 1.00 42.44 H new ATOM 0 HH12 ARG A 12 7.375 8.276 8.436 1.00 42.44 H new ATOM 0 HH21 ARG A 12 8.327 6.315 5.664 1.00 3.22 H new ATOM 0 HH22 ARG A 12 7.246 6.450 7.055 1.00 3.22 H new ATOM 225 N THR A 13 15.324 7.995 5.749 1.00 63.21 N ATOM 226 CA THR A 13 16.585 7.288 5.927 1.00 61.45 C ATOM 227 C THR A 13 17.771 8.195 5.618 1.00 65.10 C ATOM 228 O THR A 13 18.872 7.986 6.125 1.00 25.05 O ATOM 229 CB THR A 13 16.662 6.039 5.028 1.00 32.44 C ATOM 230 OG1 THR A 13 15.572 5.158 5.322 1.00 33.43 O ATOM 231 CG2 THR A 13 17.980 5.308 5.228 1.00 72.25 C ATOM 0 H THR A 13 14.808 7.732 4.909 1.00 63.21 H new ATOM 0 HA THR A 13 16.629 6.978 6.971 1.00 61.45 H new ATOM 0 HB THR A 13 16.599 6.361 3.989 1.00 32.44 H new ATOM 0 HG1 THR A 13 14.724 5.632 5.193 1.00 33.43 H new ATOM 0 HG21 THR A 13 18.011 4.430 4.583 1.00 72.25 H new ATOM 0 HG22 THR A 13 18.806 5.973 4.976 1.00 72.25 H new ATOM 0 HG23 THR A 13 18.069 4.997 6.269 1.00 72.25 H new ATOM 239 N ASN A 14 17.539 9.203 4.785 1.00 35.44 N ATOM 240 CA ASN A 14 18.589 10.143 4.408 1.00 14.12 C ATOM 241 C ASN A 14 19.275 10.715 5.645 1.00 52.42 C ATOM 242 O ASN A 14 20.478 10.552 5.849 1.00 32.11 O ATOM 243 CB ASN A 14 18.007 11.277 3.563 1.00 55.34 C ATOM 244 CG ASN A 14 18.247 11.074 2.079 1.00 54.12 C ATOM 245 OD1 ASN A 14 18.644 12.000 1.371 1.00 0.32 O ATOM 246 ND2 ASN A 14 18.005 9.859 1.603 1.00 63.12 N ATOM 0 H ASN A 14 16.632 9.391 4.357 1.00 35.44 H new ATOM 0 HA ASN A 14 19.331 9.605 3.819 1.00 14.12 H new ATOM 0 HB2 ASN A 14 16.935 11.351 3.748 1.00 55.34 H new ATOM 0 HB3 ASN A 14 18.451 12.223 3.874 1.00 55.34 H new ATOM 0 HD21 ASN A 14 18.147 9.662 0.612 1.00 63.12 H new ATOM 0 HD22 ASN A 14 17.677 9.122 2.228 1.00 63.12 H new ATOM 253 N PRO A 15 18.492 11.401 6.492 1.00 51.30 N ATOM 254 CA PRO A 15 19.002 12.009 7.724 1.00 5.31 C ATOM 255 C PRO A 15 19.388 10.968 8.769 1.00 2.14 C ATOM 256 O PRO A 15 20.465 11.040 9.362 1.00 5.33 O ATOM 257 CB PRO A 15 17.823 12.851 8.218 1.00 53.03 C ATOM 258 CG PRO A 15 16.618 12.192 7.640 1.00 61.31 C ATOM 259 CD PRO A 15 17.049 11.634 6.312 1.00 34.45 C ATOM 0 HA PRO A 15 19.911 12.584 7.548 1.00 5.31 H new ATOM 0 HB2 PRO A 15 17.779 12.871 9.307 1.00 53.03 H new ATOM 0 HB3 PRO A 15 17.907 13.885 7.884 1.00 53.03 H new ATOM 0 HG2 PRO A 15 16.253 11.401 8.296 1.00 61.31 H new ATOM 0 HG3 PRO A 15 15.803 12.906 7.518 1.00 61.31 H new ATOM 0 HD2 PRO A 15 16.520 10.712 6.073 1.00 34.45 H new ATOM 0 HD3 PRO A 15 16.853 12.334 5.499 1.00 34.45 H new ATOM 267 N ILE A 16 18.503 10.002 8.989 1.00 42.30 N ATOM 268 CA ILE A 16 18.752 8.946 9.962 1.00 23.32 C ATOM 269 C ILE A 16 20.059 8.219 9.661 1.00 15.05 C ATOM 270 O ILE A 16 20.681 7.643 10.553 1.00 12.43 O ATOM 271 CB ILE A 16 17.603 7.921 9.988 1.00 14.11 C ATOM 272 CG1 ILE A 16 16.289 8.606 10.371 1.00 44.24 C ATOM 273 CG2 ILE A 16 17.921 6.793 10.957 1.00 75.41 C ATOM 274 CD1 ILE A 16 15.065 7.762 10.096 1.00 3.11 C ATOM 0 H ILE A 16 17.607 9.929 8.507 1.00 42.30 H new ATOM 0 HA ILE A 16 18.821 9.426 10.938 1.00 23.32 H new ATOM 0 HB ILE A 16 17.492 7.496 8.991 1.00 14.11 H new ATOM 0 HG12 ILE A 16 16.316 8.858 11.431 1.00 44.24 H new ATOM 0 HG13 ILE A 16 16.204 9.544 9.822 1.00 44.24 H new ATOM 0 HG21 ILE A 16 17.099 6.077 10.964 1.00 75.41 H new ATOM 0 HG22 ILE A 16 18.837 6.292 10.644 1.00 75.41 H new ATOM 0 HG23 ILE A 16 18.055 7.201 11.959 1.00 75.41 H new ATOM 0 HD11 ILE A 16 14.171 8.311 10.392 1.00 3.11 H new ATOM 0 HD12 ILE A 16 15.014 7.531 9.032 1.00 3.11 H new ATOM 0 HD13 ILE A 16 15.127 6.835 10.666 1.00 3.11 H new ATOM 286 N PHE A 17 20.470 8.252 8.397 1.00 22.53 N ATOM 287 CA PHE A 17 21.705 7.597 7.978 1.00 75.03 C ATOM 288 C PHE A 17 22.841 8.608 7.852 1.00 21.31 C ATOM 289 O PHE A 17 24.014 8.258 7.982 1.00 54.01 O ATOM 290 CB PHE A 17 21.497 6.877 6.644 1.00 72.10 C ATOM 291 CG PHE A 17 22.749 6.252 6.099 1.00 12.33 C ATOM 292 CD1 PHE A 17 23.162 5.003 6.535 1.00 2.40 C ATOM 293 CD2 PHE A 17 23.512 6.913 5.150 1.00 25.12 C ATOM 294 CE1 PHE A 17 24.314 4.425 6.035 1.00 21.21 C ATOM 295 CE2 PHE A 17 24.664 6.340 4.646 1.00 63.24 C ATOM 296 CZ PHE A 17 25.067 5.095 5.090 1.00 42.30 C ATOM 0 H PHE A 17 19.967 8.725 7.646 1.00 22.53 H new ATOM 0 HA PHE A 17 21.976 6.866 8.739 1.00 75.03 H new ATOM 0 HB2 PHE A 17 20.740 6.103 6.772 1.00 72.10 H new ATOM 0 HB3 PHE A 17 21.107 7.587 5.914 1.00 72.10 H new ATOM 0 HD1 PHE A 17 22.577 4.475 7.274 1.00 2.40 H new ATOM 0 HD2 PHE A 17 23.203 7.887 4.800 1.00 25.12 H new ATOM 0 HE1 PHE A 17 24.625 3.451 6.383 1.00 21.21 H new ATOM 0 HE2 PHE A 17 25.249 6.865 3.905 1.00 63.24 H new ATOM 0 HZ PHE A 17 25.969 4.647 4.699 1.00 42.30 H new ATOM 306 N CYS A 18 22.484 9.861 7.598 1.00 34.24 N ATOM 307 CA CYS A 18 23.472 10.924 7.453 1.00 25.42 C ATOM 308 C CYS A 18 24.079 11.290 8.805 1.00 32.04 C ATOM 309 O CYS A 18 25.300 11.354 8.951 1.00 21.51 O ATOM 310 CB CYS A 18 22.832 12.161 6.818 1.00 50.24 C ATOM 311 SG CYS A 18 23.021 12.247 5.008 1.00 40.21 S ATOM 0 H CYS A 18 21.517 10.167 7.488 1.00 34.24 H new ATOM 0 HA CYS A 18 24.268 10.560 6.803 1.00 25.42 H new ATOM 0 HB2 CYS A 18 21.770 12.174 7.063 1.00 50.24 H new ATOM 0 HB3 CYS A 18 23.273 13.054 7.262 1.00 50.24 H new ATOM 0 HG CYS A 18 22.047 11.601 4.439 1.00 40.21 H new