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 Single : A 3 CYS SG : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=-0.068) 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+ -175:sc= 0 (180deg=-0.0482) USER MOD Single : A 13 THR OG1 : rot 60:sc= 1.29 USER MOD Single : A 14 ASN : amide:sc= -0.0683 X(o=-0.068,f=0) USER MOD Single : A 18 CYS SG : rot 86:sc= -0.0337 USER MOD ----------------------------------------------------------------- ATOM 33 N CYS A 3 5.866 1.547 -3.646 1.00 42.35 N ATOM 34 CA CYS A 3 6.451 2.744 -4.238 1.00 12.42 C ATOM 35 C CYS A 3 6.407 3.912 -3.257 1.00 71.24 C ATOM 36 O CYS A 3 7.444 4.451 -2.871 1.00 3.34 O ATOM 37 CB CYS A 3 5.711 3.116 -5.524 1.00 72.13 C ATOM 38 SG CYS A 3 5.595 1.759 -6.734 1.00 70.53 S ATOM 0 HA CYS A 3 7.493 2.530 -4.475 1.00 12.42 H new ATOM 0 HB2 CYS A 3 4.705 3.448 -5.268 1.00 72.13 H new ATOM 0 HB3 CYS A 3 6.217 3.962 -5.990 1.00 72.13 H new ATOM 0 HG CYS A 3 4.951 2.169 -7.786 1.00 70.53 H new ATOM 43 N ARG A 4 5.199 4.298 -2.857 1.00 14.21 N ATOM 44 CA ARG A 4 5.020 5.402 -1.923 1.00 1.45 C ATOM 45 C ARG A 4 5.825 5.171 -0.648 1.00 13.00 C ATOM 46 O ARG A 4 6.503 6.075 -0.159 1.00 73.41 O ATOM 47 CB ARG A 4 3.539 5.572 -1.580 1.00 34.42 C ATOM 48 CG ARG A 4 3.275 6.642 -0.533 1.00 51.42 C ATOM 49 CD ARG A 4 3.560 8.033 -1.074 1.00 20.23 C ATOM 50 NE ARG A 4 3.970 8.958 -0.020 1.00 30.40 N ATOM 51 CZ ARG A 4 3.959 10.280 -0.156 1.00 12.23 C ATOM 52 NH1 ARG A 4 3.560 10.828 -1.295 1.00 75.14 N1+ ATOM 53 NH2 ARG A 4 4.347 11.054 0.849 1.00 2.41 N ATOM 0 H ARG A 4 4.330 3.862 -3.166 1.00 14.21 H new ATOM 0 HA ARG A 4 5.382 6.312 -2.401 1.00 1.45 H new ATOM 0 HB2 ARG A 4 2.991 5.822 -2.488 1.00 34.42 H new ATOM 0 HB3 ARG A 4 3.146 4.620 -1.222 1.00 34.42 H new ATOM 0 HG2 ARG A 4 2.237 6.584 -0.205 1.00 51.42 H new ATOM 0 HG3 ARG A 4 3.897 6.457 0.343 1.00 51.42 H new ATOM 0 HD2 ARG A 4 4.343 7.974 -1.830 1.00 20.23 H new ATOM 0 HD3 ARG A 4 2.669 8.419 -1.568 1.00 20.23 H new ATOM 0 HE ARG A 4 4.282 8.568 0.869 1.00 30.40 H new ATOM 0 HH11 ARG A 4 3.261 10.235 -2.069 1.00 75.14 H new ATOM 0 HH12 ARG A 4 3.552 11.843 -1.398 1.00 75.14 H new ATOM 0 HH21 ARG A 4 4.654 10.635 1.727 1.00 2.41 H new ATOM 0 HH22 ARG A 4 4.338 12.069 0.744 1.00 2.41 H new ATOM 67 N GLN A 5 5.746 3.956 -0.115 1.00 40.52 N ATOM 68 CA GLN A 5 6.467 3.609 1.104 1.00 31.05 C ATOM 69 C GLN A 5 7.974 3.716 0.894 1.00 52.32 C ATOM 70 O GLN A 5 8.698 4.194 1.767 1.00 60.25 O ATOM 71 CB GLN A 5 6.101 2.191 1.549 1.00 51.44 C ATOM 72 CG GLN A 5 6.953 1.677 2.699 1.00 40.23 C ATOM 73 CD GLN A 5 6.211 0.693 3.580 1.00 14.04 C ATOM 74 OE1 GLN A 5 5.444 -0.139 3.094 1.00 64.00 O ATOM 75 NE2 GLN A 5 6.435 0.781 4.887 1.00 62.24 N ATOM 0 H GLN A 5 5.190 3.196 -0.508 1.00 40.52 H new ATOM 0 HA GLN A 5 6.177 4.314 1.883 1.00 31.05 H new ATOM 0 HB2 GLN A 5 5.053 2.171 1.847 1.00 51.44 H new ATOM 0 HB3 GLN A 5 6.204 1.515 0.701 1.00 51.44 H new ATOM 0 HG2 GLN A 5 7.846 1.198 2.298 1.00 40.23 H new ATOM 0 HG3 GLN A 5 7.287 2.520 3.304 1.00 40.23 H new ATOM 0 HE21 GLN A 5 7.079 1.485 5.248 1.00 62.24 H new ATOM 0 HE22 GLN A 5 5.963 0.144 5.529 1.00 62.24 H new ATOM 84 N TRP A 6 8.437 3.269 -0.266 1.00 74.22 N ATOM 85 CA TRP A 6 9.860 3.316 -0.590 1.00 54.14 C ATOM 86 C TRP A 6 10.352 4.756 -0.676 1.00 12.45 C ATOM 87 O TRP A 6 11.327 5.127 -0.022 1.00 70.12 O ATOM 88 CB TRP A 6 10.127 2.593 -1.911 1.00 11.32 C ATOM 89 CG TRP A 6 11.535 2.749 -2.399 1.00 71.43 C ATOM 90 CD1 TRP A 6 12.679 2.514 -1.690 1.00 22.40 C ATOM 91 CD2 TRP A 6 11.949 3.177 -3.701 1.00 31.10 C ATOM 92 NE1 TRP A 6 13.778 2.770 -2.474 1.00 41.01 N ATOM 93 CE2 TRP A 6 13.357 3.177 -3.712 1.00 23.31 C ATOM 94 CE3 TRP A 6 11.266 3.559 -4.860 1.00 23.04 C ATOM 95 CZ2 TRP A 6 14.092 3.546 -4.836 1.00 21.50 C ATOM 96 CZ3 TRP A 6 11.997 3.924 -5.974 1.00 33.20 C ATOM 97 CH2 TRP A 6 13.398 3.914 -5.956 1.00 23.32 C ATOM 0 H TRP A 6 7.850 2.870 -0.999 1.00 74.22 H new ATOM 0 HA TRP A 6 10.406 2.813 0.208 1.00 54.14 H new ATOM 0 HB2 TRP A 6 9.908 1.532 -1.787 1.00 11.32 H new ATOM 0 HB3 TRP A 6 9.443 2.973 -2.670 1.00 11.32 H new ATOM 0 HD1 TRP A 6 12.714 2.177 -0.665 1.00 22.40 H new ATOM 0 HE1 TRP A 6 14.750 2.673 -2.181 1.00 41.01 H new ATOM 0 HE3 TRP A 6 10.186 3.569 -4.884 1.00 23.04 H new ATOM 0 HZ2 TRP A 6 15.172 3.542 -4.824 1.00 21.50 H new ATOM 0 HZ3 TRP A 6 11.480 4.222 -6.874 1.00 33.20 H new ATOM 0 HH2 TRP A 6 13.941 4.203 -6.844 1.00 23.32 H new ATOM 108 N GLN A 7 9.671 5.563 -1.483 1.00 64.21 N ATOM 109 CA GLN A 7 10.041 6.963 -1.654 1.00 32.52 C ATOM 110 C GLN A 7 10.168 7.660 -0.303 1.00 14.01 C ATOM 111 O GLN A 7 11.151 8.353 -0.041 1.00 2.53 O ATOM 112 CB GLN A 7 9.005 7.684 -2.517 1.00 54.23 C ATOM 113 CG GLN A 7 9.116 7.360 -3.998 1.00 32.52 C ATOM 114 CD GLN A 7 10.192 8.170 -4.695 1.00 62.20 C ATOM 115 OE1 GLN A 7 9.954 9.298 -5.127 1.00 22.11 O ATOM 116 NE2 GLN A 7 11.386 7.597 -4.807 1.00 55.02 N ATOM 0 H GLN A 7 8.860 5.271 -2.029 1.00 64.21 H new ATOM 0 HA GLN A 7 11.009 6.999 -2.154 1.00 32.52 H new ATOM 0 HB2 GLN A 7 8.007 7.419 -2.169 1.00 54.23 H new ATOM 0 HB3 GLN A 7 9.115 8.760 -2.380 1.00 54.23 H new ATOM 0 HG2 GLN A 7 9.331 6.298 -4.118 1.00 32.52 H new ATOM 0 HG3 GLN A 7 8.156 7.548 -4.480 1.00 32.52 H new ATOM 0 HE21 GLN A 7 11.539 6.660 -4.434 1.00 55.02 H new ATOM 0 HE22 GLN A 7 12.149 8.094 -5.266 1.00 55.02 H new ATOM 125 N SER A 8 9.168 7.471 0.552 1.00 14.14 N ATOM 126 CA SER A 8 9.166 8.086 1.874 1.00 61.41 C ATOM 127 C SER A 8 10.255 7.482 2.755 1.00 40.42 C ATOM 128 O SER A 8 10.949 8.194 3.483 1.00 20.21 O ATOM 129 CB SER A 8 7.800 7.909 2.540 1.00 43.41 C ATOM 130 OG SER A 8 6.848 8.806 1.996 1.00 72.05 O ATOM 0 H SER A 8 8.349 6.897 0.353 1.00 14.14 H new ATOM 0 HA SER A 8 9.368 9.150 1.753 1.00 61.41 H new ATOM 0 HB2 SER A 8 7.456 6.883 2.405 1.00 43.41 H new ATOM 0 HB3 SER A 8 7.891 8.077 3.613 1.00 43.41 H new ATOM 0 HG SER A 8 5.983 8.672 2.437 1.00 72.05 H new ATOM 136 N LYS A 9 10.402 6.163 2.684 1.00 43.50 N ATOM 137 CA LYS A 9 11.407 5.461 3.473 1.00 3.15 C ATOM 138 C LYS A 9 12.799 6.023 3.206 1.00 35.40 C ATOM 139 O LYS A 9 13.625 6.116 4.113 1.00 42.33 O ATOM 140 CB LYS A 9 11.380 3.964 3.156 1.00 44.12 C ATOM 141 CG LYS A 9 12.278 3.134 4.057 1.00 60.21 C ATOM 142 CD LYS A 9 11.722 1.735 4.262 1.00 44.23 C ATOM 143 CE LYS A 9 12.102 1.180 5.626 1.00 21.23 C ATOM 144 NZ LYS A 9 13.579 1.115 5.807 1.00 24.15 N1+ ATOM 0 H LYS A 9 9.837 5.559 2.087 1.00 43.50 H new ATOM 0 HA LYS A 9 11.172 5.607 4.527 1.00 3.15 H new ATOM 0 HB2 LYS A 9 10.356 3.601 3.244 1.00 44.12 H new ATOM 0 HB3 LYS A 9 11.683 3.815 2.119 1.00 44.12 H new ATOM 0 HG2 LYS A 9 13.274 3.070 3.620 1.00 60.21 H new ATOM 0 HG3 LYS A 9 12.384 3.629 5.022 1.00 60.21 H new ATOM 0 HD2 LYS A 9 10.636 1.756 4.166 1.00 44.23 H new ATOM 0 HD3 LYS A 9 12.099 1.074 3.481 1.00 44.23 H new ATOM 0 HE2 LYS A 9 11.668 1.805 6.406 1.00 21.23 H new ATOM 0 HE3 LYS A 9 11.678 0.183 5.743 1.00 21.23 H new ATOM 0 HZ1 LYS A 9 13.798 0.654 6.713 1.00 24.15 H new ATOM 0 HZ2 LYS A 9 14.000 0.568 5.029 1.00 24.15 H new ATOM 0 HZ3 LYS A 9 13.972 2.078 5.805 1.00 24.15 H new ATOM 158 N ILE A 10 13.051 6.398 1.956 1.00 72.33 N ATOM 159 CA ILE A 10 14.342 6.954 1.571 1.00 13.12 C ATOM 160 C ILE A 10 14.577 8.307 2.233 1.00 11.41 C ATOM 161 O ILE A 10 15.578 8.507 2.921 1.00 14.01 O ATOM 162 CB ILE A 10 14.452 7.116 0.044 1.00 73.15 C ATOM 163 CG1 ILE A 10 14.279 5.761 -0.649 1.00 11.34 C ATOM 164 CG2 ILE A 10 15.789 7.740 -0.328 1.00 73.02 C ATOM 165 CD1 ILE A 10 13.500 5.840 -1.943 1.00 61.55 C ATOM 0 H ILE A 10 12.378 6.327 1.193 1.00 72.33 H new ATOM 0 HA ILE A 10 15.102 6.250 1.909 1.00 13.12 H new ATOM 0 HB ILE A 10 13.657 7.780 -0.294 1.00 73.15 H new ATOM 0 HG12 ILE A 10 15.263 5.337 -0.852 1.00 11.34 H new ATOM 0 HG13 ILE A 10 13.771 5.077 0.030 1.00 11.34 H new ATOM 0 HG21 ILE A 10 15.851 7.848 -1.411 1.00 73.02 H new ATOM 0 HG22 ILE A 10 15.876 8.721 0.140 1.00 73.02 H new ATOM 0 HG23 ILE A 10 16.599 7.099 0.020 1.00 73.02 H new ATOM 0 HD11 ILE A 10 13.416 4.844 -2.379 1.00 61.55 H new ATOM 0 HD12 ILE A 10 12.503 6.234 -1.744 1.00 61.55 H new ATOM 0 HD13 ILE A 10 14.018 6.499 -2.640 1.00 61.55 H new ATOM 177 N ARG A 11 13.647 9.233 2.021 1.00 0.13 N ATOM 178 CA ARG A 11 13.753 10.568 2.597 1.00 65.51 C ATOM 179 C ARG A 11 13.955 10.494 4.107 1.00 41.44 C ATOM 180 O ARG A 11 14.566 11.379 4.706 1.00 72.44 O ATOM 181 CB ARG A 11 12.499 11.384 2.279 1.00 15.04 C ATOM 182 CG ARG A 11 12.427 11.851 0.835 1.00 21.32 C ATOM 183 CD ARG A 11 11.014 12.269 0.454 1.00 52.43 C ATOM 184 NE ARG A 11 10.572 13.446 1.196 1.00 75.41 N ATOM 185 CZ ARG A 11 9.421 14.068 0.970 1.00 32.22 C ATOM 186 NH1 ARG A 11 8.599 13.626 0.027 1.00 23.24 N1+ ATOM 187 NH2 ARG A 11 9.088 15.133 1.687 1.00 20.32 N ATOM 0 H ARG A 11 12.812 9.083 1.455 1.00 0.13 H new ATOM 0 HA ARG A 11 14.620 11.059 2.156 1.00 65.51 H new ATOM 0 HB2 ARG A 11 11.618 10.782 2.502 1.00 15.04 H new ATOM 0 HB3 ARG A 11 12.465 12.254 2.935 1.00 15.04 H new ATOM 0 HG2 ARG A 11 13.108 12.690 0.688 1.00 21.32 H new ATOM 0 HG3 ARG A 11 12.761 11.050 0.175 1.00 21.32 H new ATOM 0 HD2 ARG A 11 10.974 12.478 -0.615 1.00 52.43 H new ATOM 0 HD3 ARG A 11 10.328 11.443 0.643 1.00 52.43 H new ATOM 0 HE ARG A 11 11.181 13.811 1.928 1.00 75.41 H new ATOM 0 HH11 ARG A 11 8.851 12.807 -0.526 1.00 23.24 H new ATOM 0 HH12 ARG A 11 7.715 14.105 -0.145 1.00 23.24 H new ATOM 0 HH21 ARG A 11 9.717 15.476 2.414 1.00 20.32 H new ATOM 0 HH22 ARG A 11 8.203 15.609 1.512 1.00 20.32 H new ATOM 201 N ARG A 12 13.438 9.431 4.716 1.00 51.21 N ATOM 202 CA ARG A 12 13.560 9.242 6.158 1.00 65.20 C ATOM 203 C ARG A 12 14.893 8.587 6.509 1.00 74.11 C ATOM 204 O ARG A 12 15.490 8.883 7.544 1.00 62.24 O ATOM 205 CB ARG A 12 12.405 8.387 6.681 1.00 65.24 C ATOM 206 CG ARG A 12 11.084 9.134 6.769 1.00 33.21 C ATOM 207 CD ARG A 12 10.145 8.491 7.777 1.00 44.21 C ATOM 208 NE ARG A 12 9.892 7.085 7.468 1.00 72.10 N ATOM 209 CZ ARG A 12 8.982 6.348 8.095 1.00 24.40 C ATOM 210 NH1 ARG A 12 8.243 6.880 9.059 1.00 42.44 N1+ ATOM 211 NH2 ARG A 12 8.809 5.078 7.757 1.00 3.22 N ATOM 0 H ARG A 12 12.931 8.688 4.234 1.00 51.21 H new ATOM 0 HA ARG A 12 13.521 10.222 6.633 1.00 65.20 H new ATOM 0 HB2 ARG A 12 12.281 7.522 6.029 1.00 65.24 H new ATOM 0 HB3 ARG A 12 12.664 8.007 7.669 1.00 65.24 H new ATOM 0 HG2 ARG A 12 11.269 10.170 7.052 1.00 33.21 H new ATOM 0 HG3 ARG A 12 10.609 9.152 5.788 1.00 33.21 H new ATOM 0 HD2 ARG A 12 10.574 8.571 8.776 1.00 44.21 H new ATOM 0 HD3 ARG A 12 9.201 9.035 7.791 1.00 44.21 H new ATOM 0 HE ARG A 12 10.444 6.646 6.731 1.00 72.10 H new ATOM 0 HH11 ARG A 12 8.373 7.857 9.321 1.00 42.44 H new ATOM 0 HH12 ARG A 12 7.545 6.312 9.539 1.00 42.44 H new ATOM 0 HH21 ARG A 12 9.375 4.666 7.015 1.00 3.22 H new ATOM 0 HH22 ARG A 12 8.110 4.513 8.239 1.00 3.22 H new ATOM 225 N THR A 13 15.354 7.693 5.639 1.00 63.21 N ATOM 226 CA THR A 13 16.614 6.994 5.858 1.00 61.45 C ATOM 227 C THR A 13 17.803 7.915 5.610 1.00 65.10 C ATOM 228 O THR A 13 18.885 7.707 6.156 1.00 25.05 O ATOM 229 CB THR A 13 16.736 5.759 4.947 1.00 32.44 C ATOM 230 OG1 THR A 13 15.651 4.858 5.193 1.00 33.43 O ATOM 231 CG2 THR A 13 18.059 5.042 5.180 1.00 72.25 C ATOM 0 H THR A 13 14.873 7.436 4.777 1.00 63.21 H new ATOM 0 HA THR A 13 16.620 6.670 6.899 1.00 61.45 H new ATOM 0 HB THR A 13 16.700 6.096 3.911 1.00 32.44 H new ATOM 0 HG1 THR A 13 14.801 5.314 5.018 1.00 33.43 H new ATOM 0 HG21 THR A 13 18.122 4.173 4.525 1.00 72.25 H new ATOM 0 HG22 THR A 13 18.884 5.721 4.963 1.00 72.25 H new ATOM 0 HG23 THR A 13 18.119 4.718 6.219 1.00 72.25 H new ATOM 239 N ASN A 14 17.595 8.934 4.782 1.00 35.44 N ATOM 240 CA ASN A 14 18.651 9.887 4.463 1.00 14.12 C ATOM 241 C ASN A 14 19.283 10.447 5.733 1.00 52.42 C ATOM 242 O ASN A 14 20.478 10.291 5.983 1.00 32.11 O ATOM 243 CB ASN A 14 18.095 11.029 3.610 1.00 55.34 C ATOM 244 CG ASN A 14 18.417 10.862 2.138 1.00 54.12 C ATOM 245 OD1 ASN A 14 18.836 11.809 1.471 1.00 0.32 O ATOM 246 ND2 ASN A 14 18.224 9.653 1.623 1.00 63.12 N ATOM 0 H ASN A 14 16.705 9.121 4.320 1.00 35.44 H new ATOM 0 HA ASN A 14 19.421 9.361 3.898 1.00 14.12 H new ATOM 0 HB2 ASN A 14 17.014 11.082 3.739 1.00 55.34 H new ATOM 0 HB3 ASN A 14 18.505 11.975 3.963 1.00 55.34 H new ATOM 0 HD21 ASN A 14 18.425 9.480 0.638 1.00 63.12 H new ATOM 0 HD22 ASN A 14 17.875 8.897 2.213 1.00 63.12 H new ATOM 253 N PRO A 15 18.461 11.114 6.557 1.00 51.30 N ATOM 254 CA PRO A 15 18.917 11.709 7.817 1.00 5.31 C ATOM 255 C PRO A 15 19.269 10.657 8.862 1.00 2.14 C ATOM 256 O PRO A 15 20.320 10.729 9.499 1.00 5.33 O ATOM 257 CB PRO A 15 17.712 12.535 8.274 1.00 53.03 C ATOM 258 CG PRO A 15 16.536 11.875 7.640 1.00 61.31 C ATOM 259 CD PRO A 15 17.024 11.338 6.322 1.00 34.45 C ATOM 0 HA PRO A 15 19.828 12.293 7.686 1.00 5.31 H new ATOM 0 HB2 PRO A 15 17.625 12.540 9.360 1.00 53.03 H new ATOM 0 HB3 PRO A 15 17.801 13.574 7.957 1.00 53.03 H new ATOM 0 HG2 PRO A 15 16.152 11.073 8.270 1.00 61.31 H new ATOM 0 HG3 PRO A 15 15.721 12.584 7.495 1.00 61.31 H new ATOM 0 HD2 PRO A 15 16.512 10.415 6.050 1.00 34.45 H new ATOM 0 HD3 PRO A 15 16.855 12.047 5.512 1.00 34.45 H new ATOM 267 N ILE A 16 18.383 9.680 9.033 1.00 42.30 N ATOM 268 CA ILE A 16 18.603 8.612 10.000 1.00 23.32 C ATOM 269 C ILE A 16 19.927 7.900 9.742 1.00 15.05 C ATOM 270 O ILE A 16 20.517 7.318 10.652 1.00 12.43 O ATOM 271 CB ILE A 16 17.461 7.578 9.965 1.00 14.11 C ATOM 272 CG1 ILE A 16 16.128 8.246 10.304 1.00 44.24 C ATOM 273 CG2 ILE A 16 17.750 6.438 10.931 1.00 75.41 C ATOM 274 CD1 ILE A 16 14.923 7.397 9.966 1.00 3.11 C ATOM 0 H ILE A 16 17.508 9.607 8.515 1.00 42.30 H new ATOM 0 HA ILE A 16 18.631 9.078 10.985 1.00 23.32 H new ATOM 0 HB ILE A 16 17.393 7.167 8.958 1.00 14.11 H new ATOM 0 HG12 ILE A 16 16.109 8.482 11.368 1.00 44.24 H new ATOM 0 HG13 ILE A 16 16.058 9.192 9.767 1.00 44.24 H new ATOM 0 HG21 ILE A 16 16.935 5.715 10.895 1.00 75.41 H new ATOM 0 HG22 ILE A 16 18.682 5.948 10.648 1.00 75.41 H new ATOM 0 HG23 ILE A 16 17.841 6.833 11.943 1.00 75.41 H new ATOM 0 HD11 ILE A 16 14.013 7.934 10.233 1.00 3.11 H new ATOM 0 HD12 ILE A 16 14.917 7.183 8.897 1.00 3.11 H new ATOM 0 HD13 ILE A 16 14.969 6.461 10.523 1.00 3.11 H new ATOM 286 N PHE A 17 20.388 7.954 8.498 1.00 22.53 N ATOM 287 CA PHE A 17 21.643 7.314 8.120 1.00 75.03 C ATOM 288 C PHE A 17 22.775 8.336 8.054 1.00 21.31 C ATOM 289 O PHE A 17 23.946 7.995 8.229 1.00 54.01 O ATOM 290 CB PHE A 17 21.496 6.613 6.769 1.00 72.10 C ATOM 291 CG PHE A 17 22.768 5.980 6.280 1.00 12.33 C ATOM 292 CD1 PHE A 17 23.105 4.690 6.657 1.00 2.40 C ATOM 293 CD2 PHE A 17 23.626 6.675 5.444 1.00 25.12 C ATOM 294 CE1 PHE A 17 24.275 4.105 6.209 1.00 21.21 C ATOM 295 CE2 PHE A 17 24.797 6.095 4.993 1.00 63.24 C ATOM 296 CZ PHE A 17 25.122 4.809 5.376 1.00 42.30 C ATOM 0 H PHE A 17 19.912 8.434 7.734 1.00 22.53 H new ATOM 0 HA PHE A 17 21.888 6.573 8.881 1.00 75.03 H new ATOM 0 HB2 PHE A 17 20.725 5.846 6.849 1.00 72.10 H new ATOM 0 HB3 PHE A 17 21.152 7.336 6.029 1.00 72.10 H new ATOM 0 HD1 PHE A 17 22.446 4.135 7.308 1.00 2.40 H new ATOM 0 HD2 PHE A 17 23.377 7.681 5.141 1.00 25.12 H new ATOM 0 HE1 PHE A 17 24.526 3.099 6.510 1.00 21.21 H new ATOM 0 HE2 PHE A 17 25.457 6.648 4.341 1.00 63.24 H new ATOM 0 HZ PHE A 17 26.037 4.355 5.025 1.00 42.30 H new ATOM 306 N CYS A 18 22.418 9.591 7.801 1.00 34.24 N ATOM 307 CA CYS A 18 23.402 10.663 7.711 1.00 25.42 C ATOM 308 C CYS A 18 23.865 11.094 9.099 1.00 32.04 C ATOM 309 O CYS A 18 25.053 11.021 9.419 1.00 21.51 O ATOM 310 CB CYS A 18 22.813 11.862 6.963 1.00 50.24 C ATOM 311 SG CYS A 18 23.079 11.817 5.161 1.00 40.21 S ATOM 0 H CYS A 18 21.454 9.890 7.655 1.00 34.24 H new ATOM 0 HA CYS A 18 24.264 10.286 7.160 1.00 25.42 H new ATOM 0 HB2 CYS A 18 21.742 11.910 7.160 1.00 50.24 H new ATOM 0 HB3 CYS A 18 23.252 12.777 7.362 1.00 50.24 H new ATOM 0 HG CYS A 18 22.129 11.131 4.599 1.00 40.21 H new