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= -0.0348 X(o=-0.035,f=-0.41) USER MOD Single : A 7 GLN : amide:sc= -0.0117 K(o=-0.012,f=-1.3) USER MOD Single : A 8 SER OG : rot 89:sc= 0.0698 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 THR OG1 : rot -76:sc= 0.532 USER MOD Single : A 14 ASN : amide:sc= -0.116 X(o=-0.12,f=0) USER MOD Single : A 18 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 33 N CYS A 3 6.020 1.402 -3.500 1.00 42.35 N ATOM 34 CA CYS A 3 6.712 2.571 -4.028 1.00 12.42 C ATOM 35 C CYS A 3 6.518 3.778 -3.114 1.00 71.24 C ATOM 36 O CYS A 3 7.486 4.391 -2.665 1.00 3.34 O ATOM 37 CB CYS A 3 6.205 2.898 -5.434 1.00 72.13 C ATOM 38 SG CYS A 3 6.918 4.414 -6.149 1.00 70.53 S ATOM 0 HA CYS A 3 7.776 2.340 -4.076 1.00 12.42 H new ATOM 0 HB2 CYS A 3 6.428 2.059 -6.093 1.00 72.13 H new ATOM 0 HB3 CYS A 3 5.120 2.999 -5.403 1.00 72.13 H new ATOM 0 HG CYS A 3 6.429 4.604 -7.339 1.00 70.53 H new ATOM 43 N ARG A 4 5.261 4.112 -2.842 1.00 14.21 N ATOM 44 CA ARG A 4 4.939 5.245 -1.983 1.00 1.45 C ATOM 45 C ARG A 4 5.684 5.147 -0.654 1.00 13.00 C ATOM 46 O ARG A 4 6.237 6.134 -0.169 1.00 73.41 O ATOM 47 CB ARG A 4 3.432 5.309 -1.730 1.00 34.42 C ATOM 48 CG ARG A 4 3.018 6.438 -0.801 1.00 51.42 C ATOM 49 CD ARG A 4 3.344 7.798 -1.397 1.00 20.23 C ATOM 50 NE ARG A 4 2.511 8.101 -2.558 1.00 30.40 N ATOM 51 CZ ARG A 4 2.665 9.183 -3.311 1.00 12.23 C ATOM 52 NH1 ARG A 4 3.617 10.062 -3.028 1.00 75.14 N1+ ATOM 53 NH2 ARG A 4 1.867 9.389 -4.351 1.00 2.41 N ATOM 0 H ARG A 4 4.448 3.614 -3.204 1.00 14.21 H new ATOM 0 HA ARG A 4 5.254 6.156 -2.492 1.00 1.45 H new ATOM 0 HB2 ARG A 4 2.917 5.427 -2.683 1.00 34.42 H new ATOM 0 HB3 ARG A 4 3.103 4.361 -1.305 1.00 34.42 H new ATOM 0 HG2 ARG A 4 1.948 6.374 -0.603 1.00 51.42 H new ATOM 0 HG3 ARG A 4 3.527 6.328 0.157 1.00 51.42 H new ATOM 0 HD2 ARG A 4 3.204 8.569 -0.639 1.00 20.23 H new ATOM 0 HD3 ARG A 4 4.394 7.824 -1.688 1.00 20.23 H new ATOM 0 HE ARG A 4 1.770 7.445 -2.804 1.00 30.40 H new ATOM 0 HH11 ARG A 4 4.233 9.907 -2.230 1.00 75.14 H new ATOM 0 HH12 ARG A 4 3.733 10.893 -3.608 1.00 75.14 H new ATOM 0 HH21 ARG A 4 1.134 8.715 -4.573 1.00 2.41 H new ATOM 0 HH22 ARG A 4 1.987 10.221 -4.929 1.00 2.41 H new ATOM 67 N GLN A 5 5.695 3.952 -0.073 1.00 40.52 N ATOM 68 CA GLN A 5 6.371 3.727 1.199 1.00 31.05 C ATOM 69 C GLN A 5 7.885 3.801 1.031 1.00 52.32 C ATOM 70 O GLN A 5 8.592 4.310 1.901 1.00 60.25 O ATOM 71 CB GLN A 5 5.976 2.367 1.777 1.00 51.44 C ATOM 72 CG GLN A 5 4.621 2.370 2.467 1.00 40.23 C ATOM 73 CD GLN A 5 4.655 3.060 3.818 1.00 14.04 C ATOM 74 OE1 GLN A 5 5.560 2.831 4.621 1.00 64.00 O ATOM 75 NE2 GLN A 5 3.668 3.909 4.073 1.00 62.24 N ATOM 0 H GLN A 5 5.243 3.125 -0.463 1.00 40.52 H new ATOM 0 HA GLN A 5 6.062 4.511 1.890 1.00 31.05 H new ATOM 0 HB2 GLN A 5 5.964 1.630 0.974 1.00 51.44 H new ATOM 0 HB3 GLN A 5 6.737 2.050 2.490 1.00 51.44 H new ATOM 0 HG2 GLN A 5 3.893 2.868 1.827 1.00 40.23 H new ATOM 0 HG3 GLN A 5 4.281 1.342 2.597 1.00 40.23 H new ATOM 0 HE21 GLN A 5 2.939 4.068 3.377 1.00 62.24 H new ATOM 0 HE22 GLN A 5 3.638 4.403 4.965 1.00 62.24 H new ATOM 84 N TRP A 6 8.376 3.290 -0.092 1.00 74.22 N ATOM 85 CA TRP A 6 9.807 3.298 -0.373 1.00 54.14 C ATOM 86 C TRP A 6 10.328 4.725 -0.504 1.00 12.45 C ATOM 87 O TRP A 6 11.274 5.115 0.180 1.00 70.12 O ATOM 88 CB TRP A 6 10.100 2.515 -1.654 1.00 11.32 C ATOM 89 CG TRP A 6 11.526 2.624 -2.105 1.00 71.43 C ATOM 90 CD1 TRP A 6 12.643 2.402 -1.350 1.00 22.40 C ATOM 91 CD2 TRP A 6 11.986 2.985 -3.411 1.00 31.10 C ATOM 92 NE1 TRP A 6 13.771 2.603 -2.110 1.00 41.01 N ATOM 93 CE2 TRP A 6 13.395 2.960 -3.378 1.00 23.31 C ATOM 94 CE3 TRP A 6 11.347 3.324 -4.607 1.00 23.04 C ATOM 95 CZ2 TRP A 6 14.170 3.264 -4.493 1.00 21.50 C ATOM 96 CZ3 TRP A 6 12.118 3.625 -5.712 1.00 33.20 C ATOM 97 CH2 TRP A 6 13.518 3.592 -5.650 1.00 23.32 C ATOM 0 H TRP A 6 7.805 2.865 -0.823 1.00 74.22 H new ATOM 0 HA TRP A 6 10.319 2.820 0.462 1.00 54.14 H new ATOM 0 HB2 TRP A 6 9.857 1.465 -1.493 1.00 11.32 H new ATOM 0 HB3 TRP A 6 9.447 2.875 -2.449 1.00 11.32 H new ATOM 0 HD1 TRP A 6 12.640 2.112 -0.310 1.00 22.40 H new ATOM 0 HE1 TRP A 6 14.732 2.503 -1.783 1.00 41.01 H new ATOM 0 HE3 TRP A 6 10.269 3.350 -4.666 1.00 23.04 H new ATOM 0 HZ2 TRP A 6 15.249 3.242 -4.447 1.00 21.50 H new ATOM 0 HZ3 TRP A 6 11.634 3.890 -6.640 1.00 33.20 H new ATOM 0 HH2 TRP A 6 14.093 3.830 -6.533 1.00 23.32 H new ATOM 108 N GLN A 7 9.706 5.499 -1.388 1.00 64.21 N ATOM 109 CA GLN A 7 10.108 6.883 -1.608 1.00 32.52 C ATOM 110 C GLN A 7 10.178 7.646 -0.289 1.00 14.01 C ATOM 111 O GLN A 7 11.162 8.330 -0.009 1.00 2.53 O ATOM 112 CB GLN A 7 9.131 7.575 -2.561 1.00 54.23 C ATOM 113 CG GLN A 7 9.238 7.092 -3.998 1.00 32.52 C ATOM 114 CD GLN A 7 10.451 7.653 -4.713 1.00 62.20 C ATOM 115 OE1 GLN A 7 11.187 8.473 -4.163 1.00 22.11 O ATOM 116 NE2 GLN A 7 10.668 7.212 -5.946 1.00 55.02 N ATOM 0 H GLN A 7 8.922 5.191 -1.963 1.00 64.21 H new ATOM 0 HA GLN A 7 11.101 6.879 -2.057 1.00 32.52 H new ATOM 0 HB2 GLN A 7 8.113 7.412 -2.206 1.00 54.23 H new ATOM 0 HB3 GLN A 7 9.309 8.650 -2.534 1.00 54.23 H new ATOM 0 HG2 GLN A 7 9.286 6.003 -4.009 1.00 32.52 H new ATOM 0 HG3 GLN A 7 8.337 7.377 -4.541 1.00 32.52 H new ATOM 0 HE21 GLN A 7 10.033 6.532 -6.364 1.00 55.02 H new ATOM 0 HE22 GLN A 7 11.470 7.553 -6.476 1.00 55.02 H new ATOM 125 N SER A 8 9.128 7.524 0.516 1.00 14.14 N ATOM 126 CA SER A 8 9.069 8.205 1.803 1.00 61.41 C ATOM 127 C SER A 8 10.118 7.650 2.761 1.00 40.42 C ATOM 128 O SER A 8 10.769 8.398 3.490 1.00 20.21 O ATOM 129 CB SER A 8 7.674 8.061 2.418 1.00 43.41 C ATOM 130 OG SER A 8 6.698 8.713 1.625 1.00 72.05 O ATOM 0 H SER A 8 8.306 6.960 0.299 1.00 14.14 H new ATOM 0 HA SER A 8 9.278 9.262 1.636 1.00 61.41 H new ATOM 0 HB2 SER A 8 7.423 7.005 2.514 1.00 43.41 H new ATOM 0 HB3 SER A 8 7.671 8.482 3.423 1.00 43.41 H new ATOM 0 HG SER A 8 6.355 8.090 0.951 1.00 72.05 H new ATOM 136 N LYS A 9 10.277 6.330 2.755 1.00 43.50 N ATOM 137 CA LYS A 9 11.247 5.672 3.621 1.00 3.15 C ATOM 138 C LYS A 9 12.652 6.214 3.374 1.00 35.40 C ATOM 139 O LYS A 9 13.416 6.433 4.314 1.00 42.33 O ATOM 140 CB LYS A 9 11.224 4.160 3.389 1.00 44.12 C ATOM 141 CG LYS A 9 12.085 3.380 4.368 1.00 60.21 C ATOM 142 CD LYS A 9 11.492 2.014 4.668 1.00 44.23 C ATOM 143 CE LYS A 9 11.822 1.561 6.082 1.00 21.23 C ATOM 144 NZ LYS A 9 10.901 2.164 7.086 1.00 24.15 N1+ ATOM 0 H LYS A 9 9.746 5.695 2.159 1.00 43.50 H new ATOM 0 HA LYS A 9 10.973 5.879 4.656 1.00 3.15 H new ATOM 0 HB2 LYS A 9 10.196 3.806 3.461 1.00 44.12 H new ATOM 0 HB3 LYS A 9 11.563 3.952 2.374 1.00 44.12 H new ATOM 0 HG2 LYS A 9 13.087 3.260 3.957 1.00 60.21 H new ATOM 0 HG3 LYS A 9 12.186 3.945 5.295 1.00 60.21 H new ATOM 0 HD2 LYS A 9 10.410 2.050 4.539 1.00 44.23 H new ATOM 0 HD3 LYS A 9 11.874 1.285 3.953 1.00 44.23 H new ATOM 0 HE2 LYS A 9 11.760 0.474 6.139 1.00 21.23 H new ATOM 0 HE3 LYS A 9 12.850 1.835 6.321 1.00 21.23 H new ATOM 0 HZ1 LYS A 9 11.158 1.831 8.037 1.00 24.15 H new ATOM 0 HZ2 LYS A 9 10.978 3.200 7.049 1.00 24.15 H new ATOM 0 HZ3 LYS A 9 9.923 1.882 6.873 1.00 24.15 H new ATOM 158 N ILE A 10 12.985 6.428 2.106 1.00 72.33 N ATOM 159 CA ILE A 10 14.296 6.945 1.737 1.00 13.12 C ATOM 160 C ILE A 10 14.534 8.323 2.348 1.00 11.41 C ATOM 161 O ILE A 10 15.566 8.565 2.973 1.00 14.01 O ATOM 162 CB ILE A 10 14.455 7.040 0.208 1.00 73.15 C ATOM 163 CG1 ILE A 10 14.271 5.662 -0.432 1.00 11.34 C ATOM 164 CG2 ILE A 10 15.816 7.619 -0.148 1.00 73.02 C ATOM 165 CD1 ILE A 10 13.472 5.693 -1.716 1.00 61.55 C ATOM 0 H ILE A 10 12.364 6.251 1.316 1.00 72.33 H new ATOM 0 HA ILE A 10 15.033 6.243 2.127 1.00 13.12 H new ATOM 0 HB ILE A 10 13.686 7.706 -0.182 1.00 73.15 H new ATOM 0 HG12 ILE A 10 15.251 5.231 -0.634 1.00 11.34 H new ATOM 0 HG13 ILE A 10 13.774 5.003 0.280 1.00 11.34 H new ATOM 0 HG21 ILE A 10 15.913 7.680 -1.232 1.00 73.02 H new ATOM 0 HG22 ILE A 10 15.911 8.616 0.281 1.00 73.02 H new ATOM 0 HG23 ILE A 10 16.601 6.976 0.251 1.00 73.02 H new ATOM 0 HD11 ILE A 10 13.382 4.682 -2.113 1.00 61.55 H new ATOM 0 HD12 ILE A 10 12.478 6.094 -1.517 1.00 61.55 H new ATOM 0 HD13 ILE A 10 13.979 6.325 -2.445 1.00 61.55 H new ATOM 177 N ARG A 11 13.572 9.220 2.163 1.00 0.13 N ATOM 178 CA ARG A 11 13.677 10.573 2.696 1.00 65.51 C ATOM 179 C ARG A 11 13.853 10.548 4.211 1.00 41.44 C ATOM 180 O ARG A 11 14.379 11.493 4.800 1.00 72.44 O ATOM 181 CB ARG A 11 12.433 11.386 2.330 1.00 15.04 C ATOM 182 CG ARG A 11 12.234 11.553 0.832 1.00 21.32 C ATOM 183 CD ARG A 11 10.828 12.032 0.507 1.00 52.43 C ATOM 184 NE ARG A 11 10.675 13.468 0.731 1.00 75.41 N ATOM 185 CZ ARG A 11 9.593 14.154 0.382 1.00 32.22 C ATOM 186 NH1 ARG A 11 8.574 13.539 -0.203 1.00 23.24 N1+ ATOM 187 NH2 ARG A 11 9.528 15.458 0.619 1.00 20.32 N ATOM 0 H ARG A 11 12.711 9.035 1.648 1.00 0.13 H new ATOM 0 HA ARG A 11 14.554 11.044 2.253 1.00 65.51 H new ATOM 0 HB2 ARG A 11 11.554 10.900 2.753 1.00 15.04 H new ATOM 0 HB3 ARG A 11 12.505 12.371 2.791 1.00 15.04 H new ATOM 0 HG2 ARG A 11 12.961 12.266 0.445 1.00 21.32 H new ATOM 0 HG3 ARG A 11 12.421 10.603 0.331 1.00 21.32 H new ATOM 0 HD2 ARG A 11 10.597 11.800 -0.533 1.00 52.43 H new ATOM 0 HD3 ARG A 11 10.109 11.490 1.122 1.00 52.43 H new ATOM 0 HE ARG A 11 11.441 13.971 1.180 1.00 75.41 H new ATOM 0 HH11 ARG A 11 8.620 12.537 -0.386 1.00 23.24 H new ATOM 0 HH12 ARG A 11 7.744 14.068 -0.470 1.00 23.24 H new ATOM 0 HH21 ARG A 11 10.310 15.934 1.070 1.00 20.32 H new ATOM 0 HH22 ARG A 11 8.697 15.984 0.351 1.00 20.32 H new ATOM 201 N ARG A 12 13.409 9.462 4.836 1.00 51.21 N ATOM 202 CA ARG A 12 13.517 9.315 6.283 1.00 65.20 C ATOM 203 C ARG A 12 14.873 8.736 6.670 1.00 74.11 C ATOM 204 O ARG A 12 15.477 9.149 7.661 1.00 62.24 O ATOM 205 CB ARG A 12 12.396 8.416 6.809 1.00 65.24 C ATOM 206 CG ARG A 12 11.212 9.185 7.372 1.00 33.21 C ATOM 207 CD ARG A 12 10.137 9.401 6.319 1.00 44.21 C ATOM 208 NE ARG A 12 9.438 8.162 5.988 1.00 72.10 N ATOM 209 CZ ARG A 12 8.456 7.653 6.725 1.00 24.40 C ATOM 210 NH1 ARG A 12 8.060 8.273 7.828 1.00 42.44 N1+ ATOM 211 NH2 ARG A 12 7.868 6.521 6.358 1.00 3.22 N ATOM 0 H ARG A 12 12.971 8.671 4.363 1.00 51.21 H new ATOM 0 HA ARG A 12 13.422 10.303 6.733 1.00 65.20 H new ATOM 0 HB2 ARG A 12 12.049 7.772 6.001 1.00 65.24 H new ATOM 0 HB3 ARG A 12 12.798 7.765 7.585 1.00 65.24 H new ATOM 0 HG2 ARG A 12 10.791 8.640 8.217 1.00 33.21 H new ATOM 0 HG3 ARG A 12 11.550 10.149 7.752 1.00 33.21 H new ATOM 0 HD2 ARG A 12 9.419 10.137 6.680 1.00 44.21 H new ATOM 0 HD3 ARG A 12 10.590 9.813 5.418 1.00 44.21 H new ATOM 0 HE ARG A 12 9.719 7.660 5.146 1.00 72.10 H new ATOM 0 HH11 ARG A 12 8.509 9.143 8.113 1.00 42.44 H new ATOM 0 HH12 ARG A 12 7.306 7.880 8.391 1.00 42.44 H new ATOM 0 HH21 ARG A 12 8.170 6.041 5.510 1.00 3.22 H new ATOM 0 HH22 ARG A 12 7.114 6.131 6.924 1.00 3.22 H new ATOM 225 N THR A 13 15.348 7.775 5.884 1.00 63.21 N ATOM 226 CA THR A 13 16.633 7.138 6.146 1.00 61.45 C ATOM 227 C THR A 13 17.790 8.065 5.790 1.00 65.10 C ATOM 228 O THR A 13 18.885 7.941 6.334 1.00 25.05 O ATOM 229 CB THR A 13 16.780 5.824 5.354 1.00 32.44 C ATOM 230 OG1 THR A 13 15.948 5.860 4.189 1.00 33.43 O ATOM 231 CG2 THR A 13 16.405 4.628 6.215 1.00 72.25 C ATOM 0 H THR A 13 14.862 7.421 5.060 1.00 63.21 H new ATOM 0 HA THR A 13 16.664 6.917 7.213 1.00 61.45 H new ATOM 0 HB THR A 13 17.823 5.721 5.053 1.00 32.44 H new ATOM 0 HG1 THR A 13 15.015 5.709 4.448 1.00 33.43 H new ATOM 0 HG21 THR A 13 16.517 3.712 5.634 1.00 72.25 H new ATOM 0 HG22 THR A 13 17.059 4.587 7.086 1.00 72.25 H new ATOM 0 HG23 THR A 13 15.370 4.726 6.543 1.00 72.25 H new ATOM 239 N ASN A 14 17.536 8.995 4.875 1.00 35.44 N ATOM 240 CA ASN A 14 18.558 9.943 4.447 1.00 14.12 C ATOM 241 C ASN A 14 19.193 10.637 5.648 1.00 52.42 C ATOM 242 O ASN A 14 20.397 10.539 5.889 1.00 32.11 O ATOM 243 CB ASN A 14 17.953 10.985 3.504 1.00 55.34 C ATOM 244 CG ASN A 14 18.301 10.721 2.052 1.00 54.12 C ATOM 245 OD1 ASN A 14 18.682 11.632 1.316 1.00 0.32 O ATOM 246 ND2 ASN A 14 18.171 9.468 1.630 1.00 63.12 N ATOM 0 H ASN A 14 16.633 9.112 4.416 1.00 35.44 H new ATOM 0 HA ASN A 14 19.333 9.389 3.918 1.00 14.12 H new ATOM 0 HB2 ASN A 14 16.869 10.990 3.620 1.00 55.34 H new ATOM 0 HB3 ASN A 14 18.309 11.976 3.786 1.00 55.34 H new ATOM 0 HD21 ASN A 14 18.390 9.230 0.663 1.00 63.12 H new ATOM 0 HD22 ASN A 14 17.852 8.744 2.273 1.00 63.12 H new ATOM 253 N PRO A 15 18.367 11.356 6.422 1.00 51.30 N ATOM 254 CA PRO A 15 18.825 12.079 7.612 1.00 5.31 C ATOM 255 C PRO A 15 19.224 11.140 8.744 1.00 2.14 C ATOM 256 O PRO A 15 20.281 11.302 9.354 1.00 5.33 O ATOM 257 CB PRO A 15 17.603 12.911 8.014 1.00 53.03 C ATOM 258 CG PRO A 15 16.438 12.161 7.466 1.00 61.31 C ATOM 259 CD PRO A 15 16.920 11.517 6.196 1.00 34.45 C ATOM 0 HA PRO A 15 19.716 12.674 7.409 1.00 5.31 H new ATOM 0 HB2 PRO A 15 17.533 13.015 9.097 1.00 53.03 H new ATOM 0 HB3 PRO A 15 17.656 13.918 7.600 1.00 53.03 H new ATOM 0 HG2 PRO A 15 16.088 11.411 8.175 1.00 61.31 H new ATOM 0 HG3 PRO A 15 15.600 12.830 7.271 1.00 61.31 H new ATOM 0 HD2 PRO A 15 16.432 10.558 6.021 1.00 34.45 H new ATOM 0 HD3 PRO A 15 16.716 12.142 5.326 1.00 34.45 H new ATOM 267 N ILE A 16 18.374 10.155 9.018 1.00 42.30 N ATOM 268 CA ILE A 16 18.641 9.188 10.076 1.00 23.32 C ATOM 269 C ILE A 16 19.981 8.492 9.859 1.00 15.05 C ATOM 270 O ILE A 16 20.602 8.007 10.805 1.00 12.43 O ATOM 271 CB ILE A 16 17.531 8.124 10.159 1.00 14.11 C ATOM 272 CG1 ILE A 16 16.183 8.785 10.457 1.00 44.24 C ATOM 273 CG2 ILE A 16 17.866 7.091 11.224 1.00 75.41 C ATOM 274 CD1 ILE A 16 14.999 7.875 10.219 1.00 3.11 C ATOM 0 H ILE A 16 17.495 10.006 8.522 1.00 42.30 H new ATOM 0 HA ILE A 16 18.670 9.745 11.013 1.00 23.32 H new ATOM 0 HB ILE A 16 17.462 7.616 9.197 1.00 14.11 H new ATOM 0 HG12 ILE A 16 16.172 9.118 11.495 1.00 44.24 H new ATOM 0 HG13 ILE A 16 16.078 9.674 9.836 1.00 44.24 H new ATOM 0 HG21 ILE A 16 17.072 6.346 11.271 1.00 75.41 H new ATOM 0 HG22 ILE A 16 18.808 6.603 10.974 1.00 75.41 H new ATOM 0 HG23 ILE A 16 17.959 7.583 12.192 1.00 75.41 H new ATOM 0 HD11 ILE A 16 14.077 8.409 10.450 1.00 3.11 H new ATOM 0 HD12 ILE A 16 14.985 7.562 9.175 1.00 3.11 H new ATOM 0 HD13 ILE A 16 15.080 6.997 10.860 1.00 3.11 H new ATOM 286 N PHE A 17 20.423 8.449 8.607 1.00 22.53 N ATOM 287 CA PHE A 17 21.690 7.813 8.265 1.00 75.03 C ATOM 288 C PHE A 17 22.792 8.855 8.087 1.00 21.31 C ATOM 289 O PHE A 17 23.973 8.565 8.283 1.00 54.01 O ATOM 290 CB PHE A 17 21.542 6.988 6.984 1.00 72.10 C ATOM 291 CG PHE A 17 22.833 6.382 6.509 1.00 12.33 C ATOM 292 CD1 PHE A 17 23.229 6.512 5.189 1.00 2.40 C ATOM 293 CD2 PHE A 17 23.646 5.680 7.384 1.00 25.12 C ATOM 294 CE1 PHE A 17 24.416 5.956 4.748 1.00 21.21 C ATOM 295 CE2 PHE A 17 24.834 5.122 6.950 1.00 63.24 C ATOM 296 CZ PHE A 17 25.218 5.259 5.631 1.00 42.30 C ATOM 0 H PHE A 17 19.923 8.847 7.812 1.00 22.53 H new ATOM 0 HA PHE A 17 21.968 7.152 9.085 1.00 75.03 H new ATOM 0 HB2 PHE A 17 20.818 6.192 7.156 1.00 72.10 H new ATOM 0 HB3 PHE A 17 21.137 7.624 6.197 1.00 72.10 H new ATOM 0 HD1 PHE A 17 22.604 7.054 4.495 1.00 2.40 H new ATOM 0 HD2 PHE A 17 23.348 5.568 8.416 1.00 25.12 H new ATOM 0 HE1 PHE A 17 24.715 6.066 3.716 1.00 21.21 H new ATOM 0 HE2 PHE A 17 25.461 4.579 7.642 1.00 63.24 H new ATOM 0 HZ PHE A 17 26.145 4.822 5.290 1.00 42.30 H new ATOM 306 N CYS A 18 22.396 10.068 7.716 1.00 34.24 N ATOM 307 CA CYS A 18 23.346 11.154 7.512 1.00 25.42 C ATOM 308 C CYS A 18 24.018 11.543 8.826 1.00 32.04 C ATOM 309 O CYS A 18 25.152 12.024 8.837 1.00 21.51 O ATOM 310 CB CYS A 18 22.642 12.369 6.907 1.00 50.24 C ATOM 311 SG CYS A 18 22.829 12.513 5.100 1.00 40.21 S ATOM 0 H CYS A 18 21.422 10.323 7.550 1.00 34.24 H new ATOM 0 HA CYS A 18 24.114 10.806 6.821 1.00 25.42 H new ATOM 0 HB2 CYS A 18 21.580 12.318 7.149 1.00 50.24 H new ATOM 0 HB3 CYS A 18 23.033 13.272 7.375 1.00 50.24 H new ATOM 0 HG CYS A 18 22.197 13.569 4.681 1.00 40.21 H new