USER MOD reduce.3.24.130724 H: found=0, std=0, add=143, rem=0, adj=5 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 Set 1.1: A 5 GLN : amide:sc= -0.294 K(o=-0.34,f=-2.4) USER MOD Set 1.2: A 9 LYS NZ :NH3+ 176:sc= -0.0441 (180deg=-0.0909) USER MOD Single : A 3 CYS SG : rot 180:sc= 0 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 13 THR OG1 : rot 59:sc= 1.27 USER MOD Single : A 14 ASN : amide:sc= -0.0727 X(o=-0.073,f=0) USER MOD Single : A 18 CYS SG : rot 87:sc= -0.0366 USER MOD ----------------------------------------------------------------- ATOM 33 N CYS A 3 6.000 1.340 -3.446 1.00 42.35 N ATOM 34 CA CYS A 3 6.630 2.493 -4.079 1.00 12.42 C ATOM 35 C CYS A 3 6.541 3.723 -3.179 1.00 71.24 C ATOM 36 O CYS A 3 7.553 4.353 -2.871 1.00 3.34 O ATOM 37 CB CYS A 3 5.969 2.785 -5.427 1.00 72.13 C ATOM 38 SG CYS A 3 6.382 1.584 -6.733 1.00 70.53 S ATOM 0 HA CYS A 3 7.682 2.258 -4.241 1.00 12.42 H new ATOM 0 HB2 CYS A 3 4.887 2.802 -5.293 1.00 72.13 H new ATOM 0 HB3 CYS A 3 6.265 3.781 -5.757 1.00 72.13 H new ATOM 0 HG CYS A 3 5.774 1.914 -7.834 1.00 70.53 H new ATOM 43 N ARG A 4 5.324 4.058 -2.762 1.00 14.21 N ATOM 44 CA ARG A 4 5.103 5.211 -1.899 1.00 1.45 C ATOM 45 C ARG A 4 5.891 5.078 -0.599 1.00 13.00 C ATOM 46 O ARG A 4 6.612 5.993 -0.203 1.00 73.41 O ATOM 47 CB ARG A 4 3.613 5.367 -1.592 1.00 34.42 C ATOM 48 CG ARG A 4 2.873 6.242 -2.590 1.00 51.42 C ATOM 49 CD ARG A 4 2.843 7.695 -2.142 1.00 20.23 C ATOM 50 NE ARG A 4 2.908 8.618 -3.271 1.00 30.40 N ATOM 51 CZ ARG A 4 1.859 8.933 -4.024 1.00 12.23 C ATOM 52 NH1 ARG A 4 0.672 8.401 -3.768 1.00 75.14 N1+ ATOM 53 NH2 ARG A 4 1.997 9.781 -5.036 1.00 2.41 N ATOM 0 H ARG A 4 4.476 3.547 -3.008 1.00 14.21 H new ATOM 0 HA ARG A 4 5.453 6.099 -2.425 1.00 1.45 H new ATOM 0 HB2 ARG A 4 3.150 4.381 -1.573 1.00 34.42 H new ATOM 0 HB3 ARG A 4 3.499 5.792 -0.595 1.00 34.42 H new ATOM 0 HG2 ARG A 4 3.355 6.171 -3.565 1.00 51.42 H new ATOM 0 HG3 ARG A 4 1.853 5.876 -2.710 1.00 51.42 H new ATOM 0 HD2 ARG A 4 1.931 7.880 -1.575 1.00 20.23 H new ATOM 0 HD3 ARG A 4 3.680 7.884 -1.470 1.00 20.23 H new ATOM 0 HE ARG A 4 3.807 9.044 -3.494 1.00 30.40 H new ATOM 0 HH11 ARG A 4 0.562 7.748 -2.992 1.00 75.14 H new ATOM 0 HH12 ARG A 4 -0.132 8.644 -4.347 1.00 75.14 H new ATOM 0 HH21 ARG A 4 2.909 10.192 -5.237 1.00 2.41 H new ATOM 0 HH22 ARG A 4 1.191 10.022 -5.613 1.00 2.41 H new ATOM 67 N GLN A 5 5.746 3.931 0.058 1.00 40.52 N ATOM 68 CA GLN A 5 6.444 3.679 1.314 1.00 31.05 C ATOM 69 C GLN A 5 7.954 3.776 1.127 1.00 52.32 C ATOM 70 O GLN A 5 8.664 4.287 1.992 1.00 60.25 O ATOM 71 CB GLN A 5 6.073 2.299 1.858 1.00 51.44 C ATOM 72 CG GLN A 5 4.763 2.281 2.630 1.00 40.23 C ATOM 73 CD GLN A 5 4.779 3.208 3.829 1.00 14.04 C ATOM 74 OE1 GLN A 5 5.777 3.298 4.544 1.00 64.00 O ATOM 75 NE2 GLN A 5 3.671 3.903 4.055 1.00 62.24 N ATOM 0 H GLN A 5 5.153 3.163 -0.258 1.00 40.52 H new ATOM 0 HA GLN A 5 6.136 4.440 2.031 1.00 31.05 H new ATOM 0 HB2 GLN A 5 6.005 1.596 1.027 1.00 51.44 H new ATOM 0 HB3 GLN A 5 6.873 1.947 2.509 1.00 51.44 H new ATOM 0 HG2 GLN A 5 3.949 2.569 1.964 1.00 40.23 H new ATOM 0 HG3 GLN A 5 4.557 1.264 2.964 1.00 40.23 H new ATOM 0 HE21 GLN A 5 2.867 3.797 3.436 1.00 62.24 H new ATOM 0 HE22 GLN A 5 3.623 4.543 4.848 1.00 62.24 H new ATOM 84 N TRP A 6 8.437 3.283 -0.007 1.00 74.22 N ATOM 85 CA TRP A 6 9.865 3.314 -0.307 1.00 54.14 C ATOM 86 C TRP A 6 10.361 4.749 -0.449 1.00 12.45 C ATOM 87 O TRP A 6 11.305 5.157 0.225 1.00 70.12 O ATOM 88 CB TRP A 6 10.154 2.531 -1.589 1.00 11.32 C ATOM 89 CG TRP A 6 11.572 2.661 -2.056 1.00 71.43 C ATOM 90 CD1 TRP A 6 12.702 2.458 -1.316 1.00 22.40 C ATOM 91 CD2 TRP A 6 12.013 3.025 -3.370 1.00 31.10 C ATOM 92 NE1 TRP A 6 13.817 2.674 -2.088 1.00 41.01 N ATOM 93 CE2 TRP A 6 13.421 3.022 -3.353 1.00 23.31 C ATOM 94 CE3 TRP A 6 11.354 3.350 -4.558 1.00 23.04 C ATOM 95 CZ2 TRP A 6 14.180 3.333 -4.478 1.00 21.50 C ATOM 96 CZ3 TRP A 6 12.107 3.661 -5.674 1.00 33.20 C ATOM 97 CH2 TRP A 6 13.508 3.649 -5.629 1.00 23.32 C ATOM 0 H TRP A 6 7.862 2.857 -0.734 1.00 74.22 H new ATOM 0 HA TRP A 6 10.396 2.847 0.523 1.00 54.14 H new ATOM 0 HB2 TRP A 6 9.929 1.478 -1.422 1.00 11.32 H new ATOM 0 HB3 TRP A 6 9.486 2.878 -2.377 1.00 11.32 H new ATOM 0 HD1 TRP A 6 12.716 2.170 -0.275 1.00 22.40 H new ATOM 0 HE1 TRP A 6 14.783 2.589 -1.771 1.00 41.01 H new ATOM 0 HE3 TRP A 6 10.275 3.358 -4.603 1.00 23.04 H new ATOM 0 HZ2 TRP A 6 15.259 3.325 -4.444 1.00 21.50 H new ATOM 0 HZ3 TRP A 6 11.608 3.918 -6.597 1.00 33.20 H new ATOM 0 HH2 TRP A 6 14.068 3.894 -6.519 1.00 23.32 H new ATOM 108 N GLN A 7 9.716 5.508 -1.330 1.00 64.21 N ATOM 109 CA GLN A 7 10.094 6.897 -1.560 1.00 32.52 C ATOM 110 C GLN A 7 10.160 7.668 -0.246 1.00 14.01 C ATOM 111 O GLN A 7 11.132 8.374 0.023 1.00 2.53 O ATOM 112 CB GLN A 7 9.098 7.567 -2.509 1.00 54.23 C ATOM 113 CG GLN A 7 9.058 6.939 -3.892 1.00 32.52 C ATOM 114 CD GLN A 7 10.093 7.528 -4.831 1.00 62.20 C ATOM 115 OE1 GLN A 7 9.803 8.454 -5.590 1.00 22.11 O ATOM 116 NE2 GLN A 7 11.308 6.996 -4.783 1.00 55.02 N ATOM 0 H GLN A 7 8.931 5.185 -1.895 1.00 64.21 H new ATOM 0 HA GLN A 7 11.084 6.908 -2.016 1.00 32.52 H new ATOM 0 HB2 GLN A 7 8.102 7.520 -2.069 1.00 54.23 H new ATOM 0 HB3 GLN A 7 9.354 8.622 -2.606 1.00 54.23 H new ATOM 0 HG2 GLN A 7 9.222 5.865 -3.804 1.00 32.52 H new ATOM 0 HG3 GLN A 7 8.065 7.076 -4.320 1.00 32.52 H new ATOM 0 HE21 GLN A 7 11.504 6.230 -4.139 1.00 55.02 H new ATOM 0 HE22 GLN A 7 12.046 7.353 -5.390 1.00 55.02 H new ATOM 125 N SER A 8 9.119 7.528 0.570 1.00 14.14 N ATOM 126 CA SER A 8 9.057 8.214 1.854 1.00 61.41 C ATOM 127 C SER A 8 10.093 7.651 2.822 1.00 40.42 C ATOM 128 O SER A 8 10.663 8.380 3.634 1.00 20.21 O ATOM 129 CB SER A 8 7.657 8.088 2.457 1.00 43.41 C ATOM 130 OG SER A 8 7.466 9.020 3.507 1.00 72.05 O ATOM 0 H SER A 8 8.308 6.945 0.364 1.00 14.14 H new ATOM 0 HA SER A 8 9.278 9.268 1.685 1.00 61.41 H new ATOM 0 HB2 SER A 8 6.908 8.251 1.682 1.00 43.41 H new ATOM 0 HB3 SER A 8 7.510 7.076 2.834 1.00 43.41 H new ATOM 0 HG SER A 8 6.563 8.919 3.874 1.00 72.05 H new ATOM 136 N LYS A 9 10.331 6.347 2.730 1.00 43.50 N ATOM 137 CA LYS A 9 11.299 5.682 3.594 1.00 3.15 C ATOM 138 C LYS A 9 12.706 6.220 3.352 1.00 35.40 C ATOM 139 O LYS A 9 13.490 6.378 4.288 1.00 42.33 O ATOM 140 CB LYS A 9 11.271 4.171 3.358 1.00 44.12 C ATOM 141 CG LYS A 9 10.379 3.419 4.330 1.00 60.21 C ATOM 142 CD LYS A 9 10.619 1.920 4.264 1.00 44.23 C ATOM 143 CE LYS A 9 9.668 1.162 5.177 1.00 21.23 C ATOM 144 NZ LYS A 9 8.268 1.194 4.670 1.00 24.15 N1+ ATOM 0 H LYS A 9 9.866 5.729 2.065 1.00 43.50 H new ATOM 0 HA LYS A 9 11.025 5.887 4.629 1.00 3.15 H new ATOM 0 HB2 LYS A 9 10.930 3.977 2.341 1.00 44.12 H new ATOM 0 HB3 LYS A 9 12.286 3.781 3.434 1.00 44.12 H new ATOM 0 HG2 LYS A 9 10.565 3.774 5.344 1.00 60.21 H new ATOM 0 HG3 LYS A 9 9.334 3.631 4.104 1.00 60.21 H new ATOM 0 HD2 LYS A 9 10.492 1.575 3.238 1.00 44.23 H new ATOM 0 HD3 LYS A 9 11.649 1.703 4.548 1.00 44.23 H new ATOM 0 HE2 LYS A 9 9.998 0.127 5.266 1.00 21.23 H new ATOM 0 HE3 LYS A 9 9.702 1.595 6.177 1.00 21.23 H new ATOM 0 HZ1 LYS A 9 7.663 0.610 5.283 1.00 24.15 H new ATOM 0 HZ2 LYS A 9 7.920 2.174 4.673 1.00 24.15 H new ATOM 0 HZ3 LYS A 9 8.241 0.820 3.700 1.00 24.15 H new ATOM 158 N ILE A 10 13.017 6.501 2.091 1.00 72.33 N ATOM 159 CA ILE A 10 14.328 7.024 1.727 1.00 13.12 C ATOM 160 C ILE A 10 14.559 8.402 2.335 1.00 11.41 C ATOM 161 O ILE A 10 15.570 8.638 2.997 1.00 14.01 O ATOM 162 CB ILE A 10 14.492 7.116 0.199 1.00 73.15 C ATOM 163 CG1 ILE A 10 14.311 5.738 -0.440 1.00 11.34 C ATOM 164 CG2 ILE A 10 15.855 7.692 -0.154 1.00 73.02 C ATOM 165 CD1 ILE A 10 13.475 5.761 -1.701 1.00 61.55 C ATOM 0 H ILE A 10 12.379 6.375 1.305 1.00 72.33 H new ATOM 0 HA ILE A 10 15.067 6.327 2.123 1.00 13.12 H new ATOM 0 HB ILE A 10 13.724 7.782 -0.193 1.00 73.15 H new ATOM 0 HG12 ILE A 10 15.292 5.322 -0.672 1.00 11.34 H new ATOM 0 HG13 ILE A 10 13.844 5.070 0.283 1.00 11.34 H new ATOM 0 HG21 ILE A 10 15.956 7.751 -1.238 1.00 73.02 H new ATOM 0 HG22 ILE A 10 15.950 8.690 0.274 1.00 73.02 H new ATOM 0 HG23 ILE A 10 16.637 7.049 0.249 1.00 73.02 H new ATOM 0 HD11 ILE A 10 13.389 4.750 -2.099 1.00 61.55 H new ATOM 0 HD12 ILE A 10 12.482 6.147 -1.472 1.00 61.55 H new ATOM 0 HD13 ILE A 10 13.951 6.403 -2.442 1.00 61.55 H new ATOM 177 N ARG A 11 13.614 9.309 2.109 1.00 0.13 N ATOM 178 CA ARG A 11 13.713 10.665 2.635 1.00 65.51 C ATOM 179 C ARG A 11 13.982 10.646 4.138 1.00 41.44 C ATOM 180 O ARG A 11 14.698 11.500 4.660 1.00 72.44 O ATOM 181 CB ARG A 11 12.428 11.443 2.346 1.00 15.04 C ATOM 182 CG ARG A 11 12.462 12.208 1.033 1.00 21.32 C ATOM 183 CD ARG A 11 11.918 11.369 -0.113 1.00 52.43 C ATOM 184 NE ARG A 11 12.966 10.587 -0.765 1.00 75.41 N ATOM 185 CZ ARG A 11 12.849 10.074 -1.985 1.00 32.22 C ATOM 186 NH1 ARG A 11 11.737 10.260 -2.682 1.00 23.24 N1+ ATOM 187 NH2 ARG A 11 13.847 9.374 -2.509 1.00 20.32 N ATOM 0 H ARG A 11 12.770 9.129 1.565 1.00 0.13 H new ATOM 0 HA ARG A 11 14.548 11.160 2.139 1.00 65.51 H new ATOM 0 HB2 ARG A 11 11.588 10.748 2.330 1.00 15.04 H new ATOM 0 HB3 ARG A 11 12.247 12.144 3.161 1.00 15.04 H new ATOM 0 HG2 ARG A 11 11.875 13.122 1.127 1.00 21.32 H new ATOM 0 HG3 ARG A 11 13.486 12.508 0.812 1.00 21.32 H new ATOM 0 HD2 ARG A 11 11.146 10.698 0.264 1.00 52.43 H new ATOM 0 HD3 ARG A 11 11.443 12.021 -0.846 1.00 52.43 H new ATOM 0 HE ARG A 11 13.835 10.426 -0.256 1.00 75.41 H new ATOM 0 HH11 ARG A 11 10.968 10.798 -2.282 1.00 23.24 H new ATOM 0 HH12 ARG A 11 11.650 9.865 -3.618 1.00 23.24 H new ATOM 0 HH21 ARG A 11 14.704 9.230 -1.975 1.00 20.32 H new ATOM 0 HH22 ARG A 11 13.757 8.980 -3.446 1.00 20.32 H new ATOM 201 N ARG A 12 13.402 9.668 4.825 1.00 51.21 N ATOM 202 CA ARG A 12 13.578 9.539 6.267 1.00 65.20 C ATOM 203 C ARG A 12 14.904 8.858 6.595 1.00 74.11 C ATOM 204 O ARG A 12 15.528 9.146 7.616 1.00 62.24 O ATOM 205 CB ARG A 12 12.421 8.744 6.874 1.00 65.24 C ATOM 206 CG ARG A 12 11.275 9.614 7.363 1.00 33.21 C ATOM 207 CD ARG A 12 9.925 8.991 7.044 1.00 44.21 C ATOM 208 NE ARG A 12 9.811 7.635 7.575 1.00 72.10 N ATOM 209 CZ ARG A 12 8.651 7.013 7.757 1.00 24.40 C ATOM 210 NH1 ARG A 12 7.513 7.622 7.452 1.00 42.44 N1+ ATOM 211 NH2 ARG A 12 8.628 5.779 8.245 1.00 3.22 N ATOM 0 H ARG A 12 12.806 8.953 4.407 1.00 51.21 H new ATOM 0 HA ARG A 12 13.588 10.540 6.697 1.00 65.20 H new ATOM 0 HB2 ARG A 12 12.042 8.044 6.129 1.00 65.24 H new ATOM 0 HB3 ARG A 12 12.797 8.151 7.708 1.00 65.24 H new ATOM 0 HG2 ARG A 12 11.363 9.762 8.439 1.00 33.21 H new ATOM 0 HG3 ARG A 12 11.341 10.598 6.900 1.00 33.21 H new ATOM 0 HD2 ARG A 12 9.131 9.612 7.460 1.00 44.21 H new ATOM 0 HD3 ARG A 12 9.781 8.971 5.964 1.00 44.21 H new ATOM 0 HE ARG A 12 10.668 7.139 7.819 1.00 72.10 H new ATOM 0 HH11 ARG A 12 7.527 8.570 7.077 1.00 42.44 H new ATOM 0 HH12 ARG A 12 6.624 7.142 7.593 1.00 42.44 H new ATOM 0 HH21 ARG A 12 9.501 5.307 8.481 1.00 3.22 H new ATOM 0 HH22 ARG A 12 7.737 5.302 8.384 1.00 3.22 H new ATOM 225 N THR A 13 15.330 7.951 5.720 1.00 63.21 N ATOM 226 CA THR A 13 16.579 7.228 5.916 1.00 61.45 C ATOM 227 C THR A 13 17.781 8.122 5.639 1.00 65.10 C ATOM 228 O THR A 13 18.870 7.895 6.167 1.00 25.05 O ATOM 229 CB THR A 13 16.658 5.985 5.008 1.00 32.44 C ATOM 230 OG1 THR A 13 15.550 5.116 5.269 1.00 33.43 O ATOM 231 CG2 THR A 13 17.961 5.234 5.232 1.00 72.25 C ATOM 0 H THR A 13 14.827 7.701 4.869 1.00 63.21 H new ATOM 0 HA THR A 13 16.599 6.909 6.958 1.00 61.45 H new ATOM 0 HB THR A 13 16.622 6.317 3.971 1.00 32.44 H new ATOM 0 HG1 THR A 13 14.712 5.597 5.106 1.00 33.43 H new ATOM 0 HG21 THR A 13 17.994 4.361 4.580 1.00 72.25 H new ATOM 0 HG22 THR A 13 18.802 5.889 5.004 1.00 72.25 H new ATOM 0 HG23 THR A 13 18.022 4.913 6.272 1.00 72.25 H new ATOM 239 N ASN A 14 17.578 9.140 4.810 1.00 35.44 N ATOM 240 CA ASN A 14 18.647 10.071 4.464 1.00 14.12 C ATOM 241 C ASN A 14 19.315 10.623 5.719 1.00 52.42 C ATOM 242 O ASN A 14 20.512 10.445 5.946 1.00 32.11 O ATOM 243 CB ASN A 14 18.097 11.219 3.617 1.00 55.34 C ATOM 244 CG ASN A 14 18.376 11.033 2.137 1.00 54.12 C ATOM 245 OD1 ASN A 14 18.805 11.961 1.454 1.00 0.32 O ATOM 246 ND2 ASN A 14 18.133 9.826 1.638 1.00 63.12 N ATOM 0 H ASN A 14 16.683 9.342 4.365 1.00 35.44 H new ATOM 0 HA ASN A 14 19.395 9.528 3.886 1.00 14.12 H new ATOM 0 HB2 ASN A 14 17.021 11.299 3.774 1.00 55.34 H new ATOM 0 HB3 ASN A 14 18.539 12.158 3.952 1.00 55.34 H new ATOM 0 HD21 ASN A 14 18.302 9.639 0.650 1.00 63.12 H new ATOM 0 HD22 ASN A 14 17.777 9.086 2.243 1.00 63.12 H new ATOM 253 N PRO A 15 18.524 11.311 6.556 1.00 51.30 N ATOM 254 CA PRO A 15 19.016 11.904 7.803 1.00 5.31 C ATOM 255 C PRO A 15 19.367 10.849 8.847 1.00 2.14 C ATOM 256 O PRO A 15 20.433 10.902 9.461 1.00 5.33 O ATOM 257 CB PRO A 15 17.837 12.756 8.281 1.00 53.03 C ATOM 258 CG PRO A 15 16.637 12.116 7.672 1.00 61.31 C ATOM 259 CD PRO A 15 17.087 11.564 6.349 1.00 34.45 C ATOM 0 HA PRO A 15 19.935 12.470 7.650 1.00 5.31 H new ATOM 0 HB2 PRO A 15 17.771 12.766 9.369 1.00 53.03 H new ATOM 0 HB3 PRO A 15 17.940 13.792 7.958 1.00 53.03 H new ATOM 0 HG2 PRO A 15 16.250 11.324 8.313 1.00 61.31 H new ATOM 0 HG3 PRO A 15 15.834 12.841 7.539 1.00 61.31 H new ATOM 0 HD2 PRO A 15 16.551 10.650 6.091 1.00 34.45 H new ATOM 0 HD3 PRO A 15 16.916 12.273 5.539 1.00 34.45 H new ATOM 267 N ILE A 16 18.466 9.892 9.041 1.00 42.30 N ATOM 268 CA ILE A 16 18.684 8.824 10.009 1.00 23.32 C ATOM 269 C ILE A 16 19.987 8.084 9.728 1.00 15.05 C ATOM 270 O ILE A 16 20.584 7.493 10.628 1.00 12.43 O ATOM 271 CB ILE A 16 17.521 7.814 10.003 1.00 14.11 C ATOM 272 CG1 ILE A 16 16.209 8.511 10.365 1.00 44.24 C ATOM 273 CG2 ILE A 16 17.806 6.673 10.969 1.00 75.41 C ATOM 274 CD1 ILE A 16 14.980 7.685 10.057 1.00 3.11 C ATOM 0 H ILE A 16 17.579 9.834 8.541 1.00 42.30 H new ATOM 0 HA ILE A 16 18.741 9.294 10.991 1.00 23.32 H new ATOM 0 HB ILE A 16 17.424 7.399 9.000 1.00 14.11 H new ATOM 0 HG12 ILE A 16 16.217 8.753 11.428 1.00 44.24 H new ATOM 0 HG13 ILE A 16 16.147 9.455 9.824 1.00 44.24 H new ATOM 0 HG21 ILE A 16 16.975 5.967 10.954 1.00 75.41 H new ATOM 0 HG22 ILE A 16 18.721 6.163 10.669 1.00 75.41 H new ATOM 0 HG23 ILE A 16 17.926 7.071 11.977 1.00 75.41 H new ATOM 0 HD11 ILE A 16 14.087 8.242 10.340 1.00 3.11 H new ATOM 0 HD12 ILE A 16 14.948 7.465 8.990 1.00 3.11 H new ATOM 0 HD13 ILE A 16 15.018 6.752 10.619 1.00 3.11 H new ATOM 286 N PHE A 17 20.424 8.122 8.474 1.00 22.53 N ATOM 287 CA PHE A 17 21.658 7.456 8.074 1.00 75.03 C ATOM 288 C PHE A 17 22.809 8.453 7.980 1.00 21.31 C ATOM 289 O PHE A 17 23.976 8.088 8.130 1.00 54.01 O ATOM 290 CB PHE A 17 21.468 6.750 6.730 1.00 72.10 C ATOM 291 CG PHE A 17 22.713 6.076 6.226 1.00 12.33 C ATOM 292 CD1 PHE A 17 23.243 6.407 4.989 1.00 2.40 C ATOM 293 CD2 PHE A 17 23.352 5.112 6.989 1.00 25.12 C ATOM 294 CE1 PHE A 17 24.389 5.789 4.523 1.00 21.21 C ATOM 295 CE2 PHE A 17 24.498 4.491 6.528 1.00 63.24 C ATOM 296 CZ PHE A 17 25.016 4.829 5.293 1.00 42.30 C ATOM 0 H PHE A 17 19.942 8.607 7.717 1.00 22.53 H new ATOM 0 HA PHE A 17 21.905 6.715 8.834 1.00 75.03 H new ATOM 0 HB2 PHE A 17 20.676 6.007 6.827 1.00 72.10 H new ATOM 0 HB3 PHE A 17 21.133 7.477 5.990 1.00 72.10 H new ATOM 0 HD1 PHE A 17 22.756 7.156 4.382 1.00 2.40 H new ATOM 0 HD2 PHE A 17 22.950 4.843 7.955 1.00 25.12 H new ATOM 0 HE1 PHE A 17 24.793 6.057 3.558 1.00 21.21 H new ATOM 0 HE2 PHE A 17 24.988 3.742 7.133 1.00 63.24 H new ATOM 0 HZ PHE A 17 25.910 4.343 4.930 1.00 42.30 H new ATOM 306 N CYS A 18 22.472 9.714 7.729 1.00 34.24 N ATOM 307 CA CYS A 18 23.475 10.766 7.613 1.00 25.42 C ATOM 308 C CYS A 18 23.982 11.188 8.990 1.00 32.04 C ATOM 309 O CYS A 18 25.178 11.110 9.273 1.00 21.51 O ATOM 310 CB CYS A 18 22.894 11.975 6.879 1.00 50.24 C ATOM 311 SG CYS A 18 23.116 11.924 5.072 1.00 40.21 S ATOM 0 H CYS A 18 21.511 10.032 7.602 1.00 34.24 H new ATOM 0 HA CYS A 18 24.315 10.372 7.041 1.00 25.42 H new ATOM 0 HB2 CYS A 18 21.829 12.045 7.102 1.00 50.24 H new ATOM 0 HB3 CYS A 18 23.361 12.881 7.266 1.00 50.24 H new ATOM 0 HG CYS A 18 22.130 11.272 4.532 1.00 40.21 H new