USER MOD reduce.3.24.130724 H: found=0, std=0, add=154, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 155 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= -0.404 X(o=-0.4,f=-0.4) USER MOD Single : A 7 GLN : amide:sc= 0 X(o=0,f=-0.16) 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 72:sc= 1.19 USER MOD Single : A 14 ASN : amide:sc= 0.984 K(o=0.98,f=0) USER MOD Single : A 18 CYS SG : rot 89:sc= 0.0136 USER MOD ----------------------------------------------------------------- ATOM 36 N CYS A 3 5.773 1.322 -3.616 1.00 0.00 N ATOM 37 CA CYS A 3 6.394 2.490 -4.256 1.00 0.00 C ATOM 38 C CYS A 3 6.416 3.731 -3.340 1.00 0.00 C ATOM 39 O CYS A 3 7.483 4.290 -3.077 1.00 0.00 O ATOM 40 CB CYS A 3 5.667 2.783 -5.579 1.00 0.00 C ATOM 41 SG CYS A 3 5.803 1.356 -6.699 1.00 0.00 S ATOM 0 HA CYS A 3 7.439 2.253 -4.456 1.00 0.00 H new ATOM 0 HB2 CYS A 3 4.617 3.003 -5.385 1.00 0.00 H new ATOM 0 HB3 CYS A 3 6.096 3.667 -6.050 1.00 0.00 H new ATOM 0 HG CYS A 3 5.183 1.617 -7.811 1.00 0.00 H new ATOM 47 N ARG A 4 5.249 4.154 -2.828 1.00 0.00 N ATOM 48 CA ARG A 4 5.124 5.307 -1.913 1.00 0.00 C ATOM 49 C ARG A 4 5.870 5.076 -0.597 1.00 0.00 C ATOM 50 O ARG A 4 6.596 5.961 -0.144 1.00 0.00 O ATOM 51 CB ARG A 4 3.634 5.635 -1.677 1.00 0.00 C ATOM 52 CG ARG A 4 3.398 6.906 -0.838 1.00 0.00 C ATOM 53 CD ARG A 4 3.826 8.193 -1.561 1.00 0.00 C ATOM 54 NE ARG A 4 3.784 9.360 -0.658 1.00 0.00 N ATOM 55 CZ ARG A 4 3.837 10.636 -0.998 1.00 0.00 C ATOM 56 NH1 ARG A 4 3.856 11.023 -2.243 1.00 0.00 N1+ ATOM 57 NH2 ARG A 4 3.877 11.562 -0.082 1.00 0.00 N ATOM 0 H ARG A 4 4.358 3.704 -3.037 1.00 0.00 H new ATOM 0 HA ARG A 4 5.595 6.169 -2.385 1.00 0.00 H new ATOM 0 HB2 ARG A 4 3.141 5.752 -2.642 1.00 0.00 H new ATOM 0 HB3 ARG A 4 3.161 4.789 -1.178 1.00 0.00 H new ATOM 0 HG2 ARG A 4 2.341 6.974 -0.582 1.00 0.00 H new ATOM 0 HG3 ARG A 4 3.948 6.823 0.099 1.00 0.00 H new ATOM 0 HD2 ARG A 4 4.835 8.072 -1.954 1.00 0.00 H new ATOM 0 HD3 ARG A 4 3.170 8.368 -2.414 1.00 0.00 H new ATOM 0 HE ARG A 4 3.705 9.159 0.339 1.00 0.00 H new ATOM 0 HH11 ARG A 4 3.830 10.332 -2.992 1.00 0.00 H new ATOM 0 HH12 ARG A 4 3.897 12.017 -2.467 1.00 0.00 H new ATOM 0 HH21 ARG A 4 3.868 11.304 0.905 1.00 0.00 H new ATOM 0 HH22 ARG A 4 3.918 12.545 -0.352 1.00 0.00 H new ATOM 71 N GLN A 5 5.725 3.887 -0.007 1.00 0.00 N ATOM 72 CA GLN A 5 6.419 3.485 1.221 1.00 0.00 C ATOM 73 C GLN A 5 7.944 3.588 1.046 1.00 0.00 C ATOM 74 O GLN A 5 8.610 4.215 1.862 1.00 0.00 O ATOM 75 CB GLN A 5 5.957 2.073 1.631 1.00 0.00 C ATOM 76 CG GLN A 5 6.158 1.737 3.122 1.00 0.00 C ATOM 77 CD GLN A 5 7.614 1.652 3.580 1.00 0.00 C ATOM 78 OE1 GLN A 5 8.055 2.366 4.471 1.00 0.00 O ATOM 79 NE2 GLN A 5 8.413 0.770 3.017 1.00 0.00 N ATOM 0 H GLN A 5 5.110 3.162 -0.376 1.00 0.00 H new ATOM 0 HA GLN A 5 6.161 4.166 2.032 1.00 0.00 H new ATOM 0 HB2 GLN A 5 4.900 1.967 1.388 1.00 0.00 H new ATOM 0 HB3 GLN A 5 6.497 1.340 1.031 1.00 0.00 H new ATOM 0 HG2 GLN A 5 5.649 2.493 3.720 1.00 0.00 H new ATOM 0 HG3 GLN A 5 5.672 0.784 3.332 1.00 0.00 H new ATOM 0 HE21 GLN A 5 8.063 0.166 2.273 1.00 0.00 H new ATOM 0 HE22 GLN A 5 9.382 0.690 3.325 1.00 0.00 H new ATOM 88 N TRP A 6 8.493 3.042 -0.044 1.00 0.00 N ATOM 89 CA TRP A 6 9.912 3.130 -0.404 1.00 0.00 C ATOM 90 C TRP A 6 10.405 4.577 -0.553 1.00 0.00 C ATOM 91 O TRP A 6 11.383 4.949 0.094 1.00 0.00 O ATOM 92 CB TRP A 6 10.159 2.313 -1.678 1.00 0.00 C ATOM 93 CG TRP A 6 11.551 2.357 -2.231 1.00 0.00 C ATOM 94 CD1 TRP A 6 12.666 1.931 -1.593 1.00 0.00 C ATOM 95 CD2 TRP A 6 11.992 2.836 -3.539 1.00 0.00 C ATOM 96 NE1 TRP A 6 13.763 2.107 -2.416 1.00 0.00 N ATOM 97 CE2 TRP A 6 13.402 2.646 -3.634 1.00 0.00 C ATOM 98 CE3 TRP A 6 11.344 3.405 -4.659 1.00 0.00 C ATOM 99 CZ2 TRP A 6 14.135 3.002 -4.777 1.00 0.00 C ATOM 100 CZ3 TRP A 6 12.069 3.766 -5.812 1.00 0.00 C ATOM 101 CH2 TRP A 6 13.461 3.568 -5.873 1.00 0.00 C ATOM 0 H TRP A 6 7.945 2.510 -0.721 1.00 0.00 H new ATOM 0 HA TRP A 6 10.495 2.710 0.416 1.00 0.00 H new ATOM 0 HB2 TRP A 6 9.904 1.273 -1.473 1.00 0.00 H new ATOM 0 HB3 TRP A 6 9.473 2.664 -2.449 1.00 0.00 H new ATOM 0 HD1 TRP A 6 12.694 1.518 -0.596 1.00 0.00 H new ATOM 0 HE1 TRP A 6 14.720 1.868 -2.155 1.00 0.00 H new ATOM 0 HE3 TRP A 6 10.276 3.566 -4.631 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 15.203 2.843 -4.814 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 11.552 4.198 -6.656 1.00 0.00 H new ATOM 0 HH2 TRP A 6 14.010 3.850 -6.759 1.00 0.00 H new ATOM 112 N GLN A 7 9.734 5.418 -1.349 1.00 0.00 N ATOM 113 CA GLN A 7 10.116 6.832 -1.512 1.00 0.00 C ATOM 114 C GLN A 7 10.056 7.624 -0.192 1.00 0.00 C ATOM 115 O GLN A 7 10.964 8.405 0.101 1.00 0.00 O ATOM 116 CB GLN A 7 9.261 7.502 -2.600 1.00 0.00 C ATOM 117 CG GLN A 7 9.585 6.958 -4.003 1.00 0.00 C ATOM 118 CD GLN A 7 8.902 7.739 -5.128 1.00 0.00 C ATOM 119 OE1 GLN A 7 7.867 8.376 -4.963 1.00 0.00 O ATOM 120 NE2 GLN A 7 9.460 7.735 -6.321 1.00 0.00 N ATOM 0 H GLN A 7 8.917 5.144 -1.895 1.00 0.00 H new ATOM 0 HA GLN A 7 11.159 6.844 -1.829 1.00 0.00 H new ATOM 0 HB2 GLN A 7 8.205 7.340 -2.383 1.00 0.00 H new ATOM 0 HB3 GLN A 7 9.428 8.579 -2.581 1.00 0.00 H new ATOM 0 HG2 GLN A 7 10.664 6.984 -4.155 1.00 0.00 H new ATOM 0 HG3 GLN A 7 9.281 5.913 -4.059 1.00 0.00 H new ATOM 0 HE21 GLN A 7 10.321 7.212 -6.480 1.00 0.00 H new ATOM 0 HE22 GLN A 7 9.031 8.255 -7.086 1.00 0.00 H new ATOM 129 N SER A 8 9.038 7.385 0.641 1.00 0.00 N ATOM 130 CA SER A 8 8.954 7.923 2.007 1.00 0.00 C ATOM 131 C SER A 8 10.128 7.447 2.880 1.00 0.00 C ATOM 132 O SER A 8 10.814 8.263 3.500 1.00 0.00 O ATOM 133 CB SER A 8 7.612 7.530 2.636 1.00 0.00 C ATOM 134 OG SER A 8 7.483 8.092 3.932 1.00 0.00 O ATOM 0 H SER A 8 8.238 6.806 0.385 1.00 0.00 H new ATOM 0 HA SER A 8 9.018 9.010 1.950 1.00 0.00 H new ATOM 0 HB2 SER A 8 6.794 7.872 2.003 1.00 0.00 H new ATOM 0 HB3 SER A 8 7.537 6.444 2.696 1.00 0.00 H new ATOM 0 HG SER A 8 6.620 7.832 4.317 1.00 0.00 H new ATOM 140 N LYS A 9 10.412 6.138 2.887 1.00 0.00 N ATOM 141 CA LYS A 9 11.533 5.512 3.604 1.00 0.00 C ATOM 142 C LYS A 9 12.885 6.084 3.186 1.00 0.00 C ATOM 143 O LYS A 9 13.699 6.338 4.066 1.00 0.00 O ATOM 144 CB LYS A 9 11.457 3.978 3.464 1.00 0.00 C ATOM 145 CG LYS A 9 12.504 3.222 4.306 1.00 0.00 C ATOM 146 CD LYS A 9 13.811 2.885 3.561 1.00 0.00 C ATOM 147 CE LYS A 9 13.661 1.747 2.540 1.00 0.00 C ATOM 148 NZ LYS A 9 13.615 0.411 3.194 1.00 0.00 N1+ ATOM 0 H LYS A 9 9.847 5.460 2.375 1.00 0.00 H new ATOM 0 HA LYS A 9 11.441 5.753 4.663 1.00 0.00 H new ATOM 0 HB2 LYS A 9 10.461 3.645 3.756 1.00 0.00 H new ATOM 0 HB3 LYS A 9 11.587 3.712 2.415 1.00 0.00 H new ATOM 0 HG2 LYS A 9 12.746 3.822 5.183 1.00 0.00 H new ATOM 0 HG3 LYS A 9 12.059 2.295 4.667 1.00 0.00 H new ATOM 0 HD2 LYS A 9 14.167 3.778 3.047 1.00 0.00 H new ATOM 0 HD3 LYS A 9 14.574 2.610 4.289 1.00 0.00 H new ATOM 0 HE2 LYS A 9 12.750 1.898 1.961 1.00 0.00 H new ATOM 0 HE3 LYS A 9 14.494 1.778 1.838 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 13.513 -0.327 2.469 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 14.495 0.255 3.726 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 12.805 0.371 3.845 1.00 0.00 H new ATOM 162 N ILE A 10 13.132 6.343 1.900 1.00 0.00 N ATOM 163 CA ILE A 10 14.349 7.030 1.420 1.00 0.00 C ATOM 164 C ILE A 10 14.508 8.393 2.108 1.00 0.00 C ATOM 165 O ILE A 10 15.553 8.666 2.705 1.00 0.00 O ATOM 166 CB ILE A 10 14.350 7.160 -0.124 1.00 0.00 C ATOM 167 CG1 ILE A 10 14.519 5.782 -0.806 1.00 0.00 C ATOM 168 CG2 ILE A 10 15.493 8.079 -0.604 1.00 0.00 C ATOM 169 CD1 ILE A 10 14.002 5.763 -2.250 1.00 0.00 C ATOM 0 H ILE A 10 12.492 6.082 1.150 1.00 0.00 H new ATOM 0 HA ILE A 10 15.213 6.421 1.688 1.00 0.00 H new ATOM 0 HB ILE A 10 13.387 7.590 -0.401 1.00 0.00 H new ATOM 0 HG12 ILE A 10 15.573 5.506 -0.799 1.00 0.00 H new ATOM 0 HG13 ILE A 10 13.988 5.027 -0.225 1.00 0.00 H new ATOM 0 HG21 ILE A 10 15.469 8.152 -1.691 1.00 0.00 H new ATOM 0 HG22 ILE A 10 15.368 9.072 -0.171 1.00 0.00 H new ATOM 0 HG23 ILE A 10 16.450 7.664 -0.289 1.00 0.00 H new ATOM 0 HD11 ILE A 10 14.148 4.770 -2.676 1.00 0.00 H new ATOM 0 HD12 ILE A 10 12.940 6.010 -2.260 1.00 0.00 H new ATOM 0 HD13 ILE A 10 14.550 6.496 -2.842 1.00 0.00 H new ATOM 181 N ARG A 11 13.475 9.245 2.055 1.00 0.00 N ATOM 182 CA ARG A 11 13.474 10.581 2.683 1.00 0.00 C ATOM 183 C ARG A 11 13.631 10.534 4.207 1.00 0.00 C ATOM 184 O ARG A 11 14.283 11.412 4.768 1.00 0.00 O ATOM 185 CB ARG A 11 12.205 11.357 2.285 1.00 0.00 C ATOM 186 CG ARG A 11 12.246 11.794 0.809 1.00 0.00 C ATOM 187 CD ARG A 11 10.999 12.587 0.396 1.00 0.00 C ATOM 188 NE ARG A 11 10.887 13.872 1.118 1.00 0.00 N ATOM 189 CZ ARG A 11 9.923 14.771 1.007 1.00 0.00 C ATOM 190 NH1 ARG A 11 8.933 14.622 0.171 1.00 0.00 N1+ ATOM 191 NH2 ARG A 11 9.934 15.848 1.740 1.00 0.00 N ATOM 0 H ARG A 11 12.605 9.027 1.570 1.00 0.00 H new ATOM 0 HA ARG A 11 14.351 11.106 2.305 1.00 0.00 H new ATOM 0 HB2 ARG A 11 11.328 10.733 2.456 1.00 0.00 H new ATOM 0 HB3 ARG A 11 12.100 12.235 2.922 1.00 0.00 H new ATOM 0 HG2 ARG A 11 13.133 12.404 0.639 1.00 0.00 H new ATOM 0 HG3 ARG A 11 12.338 10.912 0.175 1.00 0.00 H new ATOM 0 HD2 ARG A 11 11.031 12.777 -0.677 1.00 0.00 H new ATOM 0 HD3 ARG A 11 10.110 11.987 0.587 1.00 0.00 H new ATOM 0 HE ARG A 11 11.636 14.090 1.775 1.00 0.00 H new ATOM 0 HH11 ARG A 11 8.886 13.793 -0.422 1.00 0.00 H new ATOM 0 HH12 ARG A 11 8.205 15.334 0.110 1.00 0.00 H new ATOM 0 HH21 ARG A 11 10.690 16.004 2.406 1.00 0.00 H new ATOM 0 HH22 ARG A 11 9.186 16.536 1.647 1.00 0.00 H new ATOM 205 N ARG A 12 13.100 9.499 4.873 1.00 0.00 N ATOM 206 CA ARG A 12 13.315 9.210 6.306 1.00 0.00 C ATOM 207 C ARG A 12 14.755 8.770 6.606 1.00 0.00 C ATOM 208 O ARG A 12 15.386 9.277 7.530 1.00 0.00 O ATOM 209 CB ARG A 12 12.314 8.132 6.784 1.00 0.00 C ATOM 210 CG ARG A 12 11.655 8.495 8.125 1.00 0.00 C ATOM 211 CD ARG A 12 10.481 9.474 7.966 1.00 0.00 C ATOM 212 NE ARG A 12 9.308 8.824 7.342 1.00 0.00 N ATOM 213 CZ ARG A 12 8.037 9.166 7.457 1.00 0.00 C ATOM 214 NH1 ARG A 12 7.655 10.214 8.132 1.00 0.00 N1+ ATOM 215 NH2 ARG A 12 7.109 8.453 6.888 1.00 0.00 N ATOM 0 H ARG A 12 12.491 8.818 4.420 1.00 0.00 H new ATOM 0 HA ARG A 12 13.144 10.137 6.853 1.00 0.00 H new ATOM 0 HB2 ARG A 12 11.541 7.997 6.027 1.00 0.00 H new ATOM 0 HB3 ARG A 12 12.832 7.178 6.884 1.00 0.00 H new ATOM 0 HG2 ARG A 12 11.300 7.585 8.608 1.00 0.00 H new ATOM 0 HG3 ARG A 12 12.403 8.935 8.785 1.00 0.00 H new ATOM 0 HD2 ARG A 12 10.202 9.869 8.943 1.00 0.00 H new ATOM 0 HD3 ARG A 12 10.794 10.322 7.357 1.00 0.00 H new ATOM 0 HE ARG A 12 9.504 8.015 6.752 1.00 0.00 H new ATOM 0 HH11 ARG A 12 8.348 10.803 8.595 1.00 0.00 H new ATOM 0 HH12 ARG A 12 6.664 10.445 8.197 1.00 0.00 H new ATOM 0 HH21 ARG A 12 7.361 7.624 6.349 1.00 0.00 H new ATOM 0 HH22 ARG A 12 6.130 8.723 6.981 1.00 0.00 H new ATOM 229 N THR A 13 15.272 7.821 5.826 1.00 0.00 N ATOM 230 CA THR A 13 16.575 7.163 6.025 1.00 0.00 C ATOM 231 C THR A 13 17.746 8.117 5.810 1.00 0.00 C ATOM 232 O THR A 13 18.732 8.017 6.534 1.00 0.00 O ATOM 233 CB THR A 13 16.726 5.930 5.114 1.00 0.00 C ATOM 234 OG1 THR A 13 15.689 5.014 5.388 1.00 0.00 O ATOM 235 CG2 THR A 13 18.027 5.155 5.332 1.00 0.00 C ATOM 0 H THR A 13 14.780 7.472 5.004 1.00 0.00 H new ATOM 0 HA THR A 13 16.598 6.837 7.065 1.00 0.00 H new ATOM 0 HB THR A 13 16.707 6.320 4.096 1.00 0.00 H new ATOM 0 HG1 THR A 13 14.841 5.369 5.049 1.00 0.00 H new ATOM 0 HG21 THR A 13 18.060 4.302 4.655 1.00 0.00 H new ATOM 0 HG22 THR A 13 18.877 5.808 5.135 1.00 0.00 H new ATOM 0 HG23 THR A 13 18.072 4.802 6.362 1.00 0.00 H new ATOM 243 N ASN A 14 17.641 9.068 4.872 1.00 0.00 N ATOM 244 CA ASN A 14 18.680 10.070 4.592 1.00 0.00 C ATOM 245 C ASN A 14 19.226 10.755 5.868 1.00 0.00 C ATOM 246 O ASN A 14 20.395 10.528 6.192 1.00 0.00 O ATOM 247 CB ASN A 14 18.196 11.060 3.512 1.00 0.00 C ATOM 248 CG ASN A 14 18.630 10.640 2.117 1.00 0.00 C ATOM 249 OD1 ASN A 14 19.632 11.099 1.587 1.00 0.00 O ATOM 250 ND2 ASN A 14 17.911 9.748 1.479 1.00 0.00 N ATOM 0 H ASN A 14 16.819 9.165 4.276 1.00 0.00 H new ATOM 0 HA ASN A 14 19.545 9.548 4.184 1.00 0.00 H new ATOM 0 HB2 ASN A 14 17.109 11.131 3.547 1.00 0.00 H new ATOM 0 HB3 ASN A 14 18.588 12.054 3.730 1.00 0.00 H new ATOM 0 HD21 ASN A 14 18.189 9.441 0.547 1.00 0.00 H new ATOM 0 HD22 ASN A 14 17.074 9.361 1.915 1.00 0.00 H new ATOM 257 N PRO A 15 18.439 11.531 6.642 1.00 0.00 N ATOM 258 CA PRO A 15 18.919 12.136 7.887 1.00 0.00 C ATOM 259 C PRO A 15 19.304 11.094 8.952 1.00 0.00 C ATOM 260 O PRO A 15 20.333 11.254 9.602 1.00 0.00 O ATOM 261 CB PRO A 15 17.800 13.074 8.356 1.00 0.00 C ATOM 262 CG PRO A 15 16.542 12.514 7.696 1.00 0.00 C ATOM 263 CD PRO A 15 17.065 11.931 6.384 1.00 0.00 C ATOM 0 HA PRO A 15 19.845 12.685 7.717 1.00 0.00 H new ATOM 0 HB2 PRO A 15 17.712 13.077 9.442 1.00 0.00 H new ATOM 0 HB3 PRO A 15 17.987 14.103 8.048 1.00 0.00 H new ATOM 0 HG2 PRO A 15 16.068 11.752 8.315 1.00 0.00 H new ATOM 0 HG3 PRO A 15 15.798 13.292 7.523 1.00 0.00 H new ATOM 0 HD2 PRO A 15 16.463 11.079 6.069 1.00 0.00 H new ATOM 0 HD3 PRO A 15 17.017 12.669 5.583 1.00 0.00 H new ATOM 271 N ILE A 16 18.533 10.008 9.104 1.00 0.00 N ATOM 272 CA ILE A 16 18.782 8.922 10.080 1.00 0.00 C ATOM 273 C ILE A 16 20.136 8.207 9.849 1.00 0.00 C ATOM 274 O ILE A 16 20.725 7.669 10.790 1.00 0.00 O ATOM 275 CB ILE A 16 17.571 7.947 10.083 1.00 0.00 C ATOM 276 CG1 ILE A 16 16.318 8.675 10.636 1.00 0.00 C ATOM 277 CG2 ILE A 16 17.830 6.663 10.898 1.00 0.00 C ATOM 278 CD1 ILE A 16 15.010 7.875 10.540 1.00 0.00 C ATOM 0 H ILE A 16 17.697 9.851 8.541 1.00 0.00 H new ATOM 0 HA ILE A 16 18.872 9.360 11.074 1.00 0.00 H new ATOM 0 HB ILE A 16 17.408 7.638 9.050 1.00 0.00 H new ATOM 0 HG12 ILE A 16 16.495 8.930 11.681 1.00 0.00 H new ATOM 0 HG13 ILE A 16 16.193 9.614 10.096 1.00 0.00 H new ATOM 0 HG21 ILE A 16 16.947 6.024 10.861 1.00 0.00 H new ATOM 0 HG22 ILE A 16 18.682 6.130 10.476 1.00 0.00 H new ATOM 0 HG23 ILE A 16 18.044 6.926 11.934 1.00 0.00 H new ATOM 0 HD11 ILE A 16 14.191 8.466 10.951 1.00 0.00 H new ATOM 0 HD12 ILE A 16 14.801 7.643 9.496 1.00 0.00 H new ATOM 0 HD13 ILE A 16 15.108 6.948 11.105 1.00 0.00 H new ATOM 290 N PHE A 17 20.655 8.221 8.617 1.00 0.00 N ATOM 291 CA PHE A 17 21.966 7.687 8.239 1.00 0.00 C ATOM 292 C PHE A 17 23.073 8.761 8.251 1.00 0.00 C ATOM 293 O PHE A 17 24.161 8.514 8.777 1.00 0.00 O ATOM 294 CB PHE A 17 21.836 7.016 6.862 1.00 0.00 C ATOM 295 CG PHE A 17 23.086 6.313 6.359 1.00 0.00 C ATOM 296 CD1 PHE A 17 23.614 6.631 5.092 1.00 0.00 C ATOM 297 CD2 PHE A 17 23.703 5.314 7.138 1.00 0.00 C ATOM 298 CE1 PHE A 17 24.755 5.962 4.613 1.00 0.00 C ATOM 299 CE2 PHE A 17 24.849 4.650 6.661 1.00 0.00 C ATOM 300 CZ PHE A 17 25.374 4.973 5.397 1.00 0.00 C ATOM 0 H PHE A 17 20.152 8.621 7.825 1.00 0.00 H new ATOM 0 HA PHE A 17 22.274 6.951 8.982 1.00 0.00 H new ATOM 0 HB2 PHE A 17 21.024 6.290 6.906 1.00 0.00 H new ATOM 0 HB3 PHE A 17 21.548 7.774 6.133 1.00 0.00 H new ATOM 0 HD1 PHE A 17 23.141 7.391 4.487 1.00 0.00 H new ATOM 0 HD2 PHE A 17 23.295 5.057 8.104 1.00 0.00 H new ATOM 0 HE1 PHE A 17 25.156 6.209 3.641 1.00 0.00 H new ATOM 0 HE2 PHE A 17 25.325 3.892 7.266 1.00 0.00 H new ATOM 0 HZ PHE A 17 26.251 4.462 5.029 1.00 0.00 H new ATOM 310 N CYS A 18 22.814 9.954 7.698 1.00 0.00 N ATOM 311 CA CYS A 18 23.779 11.060 7.623 1.00 0.00 C ATOM 312 C CYS A 18 24.173 11.647 8.995 1.00 0.00 C ATOM 313 O CYS A 18 25.318 12.079 9.162 1.00 0.00 O ATOM 314 CB CYS A 18 23.219 12.164 6.713 1.00 0.00 C ATOM 315 SG CYS A 18 23.244 11.614 4.980 1.00 0.00 S ATOM 0 H CYS A 18 21.911 10.182 7.282 1.00 0.00 H new ATOM 0 HA CYS A 18 24.697 10.645 7.206 1.00 0.00 H new ATOM 0 HB2 CYS A 18 22.200 12.410 7.010 1.00 0.00 H new ATOM 0 HB3 CYS A 18 23.811 13.073 6.823 1.00 0.00 H new ATOM 0 HG CYS A 18 22.134 10.996 4.705 1.00 0.00 H new ATOM 321 N ILE A 19 23.264 11.645 9.979 1.00 0.00 N ATOM 322 CA ILE A 19 23.517 12.034 11.379 1.00 0.00 C ATOM 323 C ILE A 19 22.937 11.003 12.364 1.00 0.00 C ATOM 324 O ILE A 19 22.094 10.180 12.005 1.00 0.00 O ATOM 325 CB ILE A 19 22.999 13.466 11.686 1.00 0.00 C ATOM 326 CG1 ILE A 19 21.480 13.629 11.446 1.00 0.00 C ATOM 327 CG2 ILE A 19 23.805 14.510 10.892 1.00 0.00 C ATOM 328 CD1 ILE A 19 20.900 14.942 11.986 1.00 0.00 C ATOM 0 H ILE A 19 22.297 11.363 9.820 1.00 0.00 H new ATOM 0 HA ILE A 19 24.598 12.048 11.516 1.00 0.00 H new ATOM 0 HB ILE A 19 23.153 13.636 12.752 1.00 0.00 H new ATOM 0 HG12 ILE A 19 21.283 13.570 10.375 1.00 0.00 H new ATOM 0 HG13 ILE A 19 20.957 12.794 11.912 1.00 0.00 H new ATOM 0 HG21 ILE A 19 23.430 15.508 11.118 1.00 0.00 H new ATOM 0 HG22 ILE A 19 24.857 14.446 11.170 1.00 0.00 H new ATOM 0 HG23 ILE A 19 23.700 14.316 9.825 1.00 0.00 H new ATOM 0 HD11 ILE A 19 19.831 14.980 11.778 1.00 0.00 H new ATOM 0 HD12 ILE A 19 21.063 14.996 13.062 1.00 0.00 H new ATOM 0 HD13 ILE A 19 21.394 15.784 11.502 1.00 0.00 H new