USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 161 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 1 LYS N :NH3+ -118:sc= 0.124 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 SER OG : rot 180:sc= -0.0305 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -13.206 1.929 -0.280 1.00 0.00 N ATOM 2 CA LYS A 1 -12.155 1.433 -1.196 1.00 0.00 C ATOM 3 C LYS A 1 -10.899 1.068 -0.420 1.00 0.00 C ATOM 4 O LYS A 1 -10.819 1.299 0.786 1.00 0.00 O ATOM 5 CB LYS A 1 -11.826 2.487 -2.254 1.00 0.00 C ATOM 6 CG LYS A 1 -12.929 2.688 -3.276 1.00 0.00 C ATOM 7 CD LYS A 1 -12.485 3.611 -4.397 1.00 0.00 C ATOM 8 CE LYS A 1 -13.580 3.783 -5.436 1.00 0.00 C ATOM 9 NZ LYS A 1 -13.134 4.620 -6.580 1.00 0.00 N1+ ATOM 0 H1 LYS A 1 -14.031 1.298 -0.324 1.00 0.00 H new ATOM 0 H2 LYS A 1 -12.838 1.949 0.692 1.00 0.00 H new ATOM 0 H3 LYS A 1 -13.489 2.889 -0.563 1.00 0.00 H new ATOM 0 HA LYS A 1 -12.532 0.540 -1.694 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -11.624 3.437 -1.758 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -10.911 2.197 -2.771 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -13.222 1.724 -3.691 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -13.809 3.105 -2.786 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -12.215 4.584 -3.985 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -11.591 3.207 -4.871 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -13.890 2.804 -5.802 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -14.453 4.240 -4.971 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -13.910 4.713 -7.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -12.862 5.563 -6.235 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -12.317 4.171 -7.041 1.00 0.00 H new ATOM 25 N TRP A 2 -9.923 0.504 -1.117 1.00 0.00 N ATOM 26 CA TRP A 2 -8.695 0.057 -0.493 1.00 0.00 C ATOM 27 C TRP A 2 -7.484 0.493 -1.306 1.00 0.00 C ATOM 28 O TRP A 2 -6.404 -0.083 -1.192 1.00 0.00 O ATOM 29 CB TRP A 2 -8.706 -1.469 -0.314 1.00 0.00 C ATOM 30 CG TRP A 2 -8.917 -2.230 -1.593 1.00 0.00 C ATOM 31 CD1 TRP A 2 -10.108 -2.498 -2.200 1.00 0.00 C ATOM 32 CD2 TRP A 2 -7.906 -2.833 -2.413 1.00 0.00 C ATOM 33 NE1 TRP A 2 -9.900 -3.218 -3.351 1.00 0.00 N ATOM 34 CE2 TRP A 2 -8.559 -3.435 -3.502 1.00 0.00 C ATOM 35 CE3 TRP A 2 -6.514 -2.915 -2.337 1.00 0.00 C ATOM 36 CZ2 TRP A 2 -7.866 -4.113 -4.501 1.00 0.00 C ATOM 37 CZ3 TRP A 2 -5.833 -3.590 -3.333 1.00 0.00 C ATOM 38 CH2 TRP A 2 -6.515 -4.177 -4.400 1.00 0.00 C ATOM 0 H TRP A 2 -9.963 0.346 -2.124 1.00 0.00 H new ATOM 0 HA TRP A 2 -8.626 0.519 0.492 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -7.761 -1.780 0.131 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -9.493 -1.737 0.391 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -11.074 -2.189 -1.830 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -10.628 -3.539 -3.989 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -5.980 -2.460 -1.516 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -8.386 -4.572 -5.328 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -4.757 -3.664 -3.285 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -5.953 -4.695 -5.164 1.00 0.00 H new ATOM 49 N ALA A 3 -7.654 1.543 -2.101 1.00 0.00 N ATOM 50 CA ALA A 3 -6.569 2.041 -2.932 1.00 0.00 C ATOM 51 C ALA A 3 -5.488 2.690 -2.078 1.00 0.00 C ATOM 52 O ALA A 3 -4.410 3.023 -2.567 1.00 0.00 O ATOM 53 CB ALA A 3 -7.074 3.019 -3.976 1.00 0.00 C ATOM 0 H ALA A 3 -8.528 2.062 -2.186 1.00 0.00 H new ATOM 0 HA ALA A 3 -6.136 1.187 -3.453 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -6.237 3.371 -4.579 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -7.801 2.522 -4.619 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -7.547 3.867 -3.481 1.00 0.00 H new ATOM 59 N VAL A 4 -5.787 2.879 -0.799 1.00 0.00 N ATOM 60 CA VAL A 4 -4.807 3.339 0.153 1.00 0.00 C ATOM 61 C VAL A 4 -3.733 2.270 0.343 1.00 0.00 C ATOM 62 O VAL A 4 -2.565 2.572 0.597 1.00 0.00 O ATOM 63 CB VAL A 4 -5.475 3.657 1.501 1.00 0.00 C ATOM 64 CG1 VAL A 4 -4.495 4.301 2.442 1.00 0.00 C ATOM 65 CG2 VAL A 4 -6.675 4.563 1.315 1.00 0.00 C ATOM 0 H VAL A 4 -6.713 2.716 -0.403 1.00 0.00 H new ATOM 0 HA VAL A 4 -4.346 4.250 -0.229 1.00 0.00 H new ATOM 0 HB VAL A 4 -5.813 2.714 1.931 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -4.989 4.517 3.389 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -3.658 3.624 2.615 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -4.127 5.229 2.005 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -7.128 4.771 2.285 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -6.357 5.498 0.855 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -7.405 4.072 0.672 1.00 0.00 H new ATOM 75 N ARG A 5 -4.135 1.010 0.186 1.00 0.00 N ATOM 76 CA ARG A 5 -3.203 -0.109 0.264 1.00 0.00 C ATOM 77 C ARG A 5 -2.270 -0.101 -0.943 1.00 0.00 C ATOM 78 O ARG A 5 -1.231 -0.750 -0.939 1.00 0.00 O ATOM 79 CB ARG A 5 -3.942 -1.448 0.335 1.00 0.00 C ATOM 80 CG ARG A 5 -4.913 -1.565 1.497 1.00 0.00 C ATOM 81 CD ARG A 5 -4.233 -1.284 2.827 1.00 0.00 C ATOM 82 NE ARG A 5 -3.097 -2.169 3.076 1.00 0.00 N ATOM 83 CZ ARG A 5 -2.217 -1.991 4.062 1.00 0.00 C ATOM 84 NH1 ARG A 5 -2.364 -0.980 4.914 1.00 0.00 N1+ ATOM 85 NH2 ARG A 5 -1.194 -2.828 4.198 1.00 0.00 N ATOM 0 H ARG A 5 -5.102 0.740 0.004 1.00 0.00 H new ATOM 0 HA ARG A 5 -2.619 0.008 1.177 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -4.488 -1.598 -0.596 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -3.209 -2.251 0.407 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -5.737 -0.866 1.355 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -5.343 -2.566 1.512 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -3.893 -0.249 2.845 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -4.959 -1.395 3.633 1.00 0.00 H new ATOM 0 HE ARG A 5 -2.970 -2.971 2.459 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -3.151 -0.339 4.814 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -1.690 -0.846 5.667 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -1.082 -3.606 3.548 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -0.521 -2.692 4.952 1.00 0.00 H new ATOM 99 N ILE A 6 -2.666 0.623 -1.983 1.00 0.00 N ATOM 100 CA ILE A 6 -1.834 0.801 -3.173 1.00 0.00 C ATOM 101 C ILE A 6 -0.639 1.696 -2.828 1.00 0.00 C ATOM 102 O ILE A 6 0.469 1.503 -3.320 1.00 0.00 O ATOM 103 CB ILE A 6 -2.649 1.423 -4.346 1.00 0.00 C ATOM 104 CG1 ILE A 6 -3.512 0.378 -5.073 1.00 0.00 C ATOM 105 CG2 ILE A 6 -1.727 2.107 -5.346 1.00 0.00 C ATOM 106 CD1 ILE A 6 -4.245 -0.595 -4.173 1.00 0.00 C ATOM 0 H ILE A 6 -3.566 1.101 -2.028 1.00 0.00 H new ATOM 0 HA ILE A 6 -1.480 -0.177 -3.497 1.00 0.00 H new ATOM 0 HB ILE A 6 -3.316 2.163 -3.903 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -4.244 0.900 -5.689 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -2.873 -0.189 -5.750 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -2.320 2.533 -6.155 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -1.172 2.901 -4.846 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -1.028 1.377 -5.754 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -4.824 -1.289 -4.782 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -3.524 -1.152 -3.575 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -4.916 -0.045 -3.513 1.00 0.00 H new ATOM 118 N ILE A 7 -0.872 2.667 -1.957 1.00 0.00 N ATOM 119 CA ILE A 7 0.211 3.485 -1.426 1.00 0.00 C ATOM 120 C ILE A 7 1.135 2.604 -0.599 1.00 0.00 C ATOM 121 O ILE A 7 2.356 2.697 -0.694 1.00 0.00 O ATOM 122 CB ILE A 7 -0.319 4.662 -0.562 1.00 0.00 C ATOM 123 CG1 ILE A 7 -0.853 5.797 -1.446 1.00 0.00 C ATOM 124 CG2 ILE A 7 0.762 5.188 0.373 1.00 0.00 C ATOM 125 CD1 ILE A 7 -2.123 5.459 -2.195 1.00 0.00 C ATOM 0 H ILE A 7 -1.798 2.908 -1.603 1.00 0.00 H new ATOM 0 HA ILE A 7 0.754 3.921 -2.264 1.00 0.00 H new ATOM 0 HB ILE A 7 -1.141 4.280 0.044 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -1.035 6.672 -0.822 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -0.083 6.073 -2.166 1.00 0.00 H new ATOM 0 HG21 ILE A 7 0.362 6.011 0.965 1.00 0.00 H new ATOM 0 HG22 ILE A 7 1.089 4.388 1.038 1.00 0.00 H new ATOM 0 HG23 ILE A 7 1.610 5.542 -0.214 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -2.431 6.316 -2.795 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -1.944 4.605 -2.848 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -2.911 5.213 -1.483 1.00 0.00 H new ATOM 137 N ARG A 8 0.536 1.715 0.179 1.00 0.00 N ATOM 138 CA ARG A 8 1.297 0.762 0.971 1.00 0.00 C ATOM 139 C ARG A 8 1.974 -0.256 0.062 1.00 0.00 C ATOM 140 O ARG A 8 2.948 -0.888 0.447 1.00 0.00 O ATOM 141 CB ARG A 8 0.385 0.065 1.979 1.00 0.00 C ATOM 142 CG ARG A 8 -0.324 1.038 2.906 1.00 0.00 C ATOM 143 CD ARG A 8 0.667 1.855 3.726 1.00 0.00 C ATOM 144 NE ARG A 8 0.013 2.920 4.483 1.00 0.00 N ATOM 145 CZ ARG A 8 0.577 4.098 4.761 1.00 0.00 C ATOM 146 NH1 ARG A 8 1.817 4.364 4.356 1.00 0.00 N1+ ATOM 147 NH2 ARG A 8 -0.099 5.008 5.447 1.00 0.00 N ATOM 0 H ARG A 8 -0.476 1.634 0.279 1.00 0.00 H new ATOM 0 HA ARG A 8 2.070 1.298 1.521 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -0.358 -0.525 1.442 1.00 0.00 H new ATOM 0 HB3 ARG A 8 0.975 -0.632 2.574 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -0.952 1.709 2.319 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -0.985 0.488 3.576 1.00 0.00 H new ATOM 0 HD2 ARG A 8 1.197 1.196 4.414 1.00 0.00 H new ATOM 0 HD3 ARG A 8 1.414 2.290 3.062 1.00 0.00 H new ATOM 0 HE ARG A 8 -0.935 2.753 4.821 1.00 0.00 H new ATOM 0 HH11 ARG A 8 2.342 3.666 3.830 1.00 0.00 H new ATOM 0 HH12 ARG A 8 2.242 5.266 4.572 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -1.048 4.808 5.762 1.00 0.00 H new ATOM 0 HH22 ARG A 8 0.330 5.908 5.660 1.00 0.00 H new ATOM 161 N LYS A 9 1.451 -0.393 -1.151 1.00 0.00 N ATOM 162 CA LYS A 9 2.053 -1.245 -2.167 1.00 0.00 C ATOM 163 C LYS A 9 3.394 -0.662 -2.589 1.00 0.00 C ATOM 164 O LYS A 9 4.366 -1.383 -2.804 1.00 0.00 O ATOM 165 CB LYS A 9 1.130 -1.346 -3.374 1.00 0.00 C ATOM 166 CG LYS A 9 1.508 -2.447 -4.336 1.00 0.00 C ATOM 167 CD LYS A 9 1.429 -3.803 -3.671 1.00 0.00 C ATOM 168 CE LYS A 9 1.647 -4.923 -4.677 1.00 0.00 C ATOM 169 NZ LYS A 9 1.706 -6.259 -4.028 1.00 0.00 N1+ ATOM 0 H LYS A 9 0.601 0.082 -1.456 1.00 0.00 H new ATOM 0 HA LYS A 9 2.206 -2.243 -1.755 1.00 0.00 H new ATOM 0 HB2 LYS A 9 0.110 -1.513 -3.028 1.00 0.00 H new ATOM 0 HB3 LYS A 9 1.135 -0.394 -3.905 1.00 0.00 H new ATOM 0 HG2 LYS A 9 0.844 -2.423 -5.200 1.00 0.00 H new ATOM 0 HG3 LYS A 9 2.519 -2.279 -4.707 1.00 0.00 H new ATOM 0 HD2 LYS A 9 2.178 -3.868 -2.882 1.00 0.00 H new ATOM 0 HD3 LYS A 9 0.455 -3.922 -3.196 1.00 0.00 H new ATOM 0 HE2 LYS A 9 0.840 -4.913 -5.410 1.00 0.00 H new ATOM 0 HE3 LYS A 9 2.574 -4.744 -5.221 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 1.856 -6.990 -4.752 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 2.492 -6.280 -3.347 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 0.812 -6.443 -3.530 1.00 0.00 H new ATOM 183 N PHE A 10 3.430 0.662 -2.681 1.00 0.00 N ATOM 184 CA PHE A 10 4.653 1.388 -3.000 1.00 0.00 C ATOM 185 C PHE A 10 5.649 1.228 -1.863 1.00 0.00 C ATOM 186 O PHE A 10 6.864 1.225 -2.063 1.00 0.00 O ATOM 187 CB PHE A 10 4.348 2.875 -3.204 1.00 0.00 C ATOM 188 CG PHE A 10 3.303 3.157 -4.245 1.00 0.00 C ATOM 189 CD1 PHE A 10 2.607 4.352 -4.225 1.00 0.00 C ATOM 190 CD2 PHE A 10 3.017 2.235 -5.237 1.00 0.00 C ATOM 191 CE1 PHE A 10 1.644 4.626 -5.176 1.00 0.00 C ATOM 192 CE2 PHE A 10 2.055 2.499 -6.192 1.00 0.00 C ATOM 193 CZ PHE A 10 1.367 3.699 -6.162 1.00 0.00 C ATOM 0 H PHE A 10 2.616 1.260 -2.537 1.00 0.00 H new ATOM 0 HA PHE A 10 5.075 0.983 -3.919 1.00 0.00 H new ATOM 0 HB2 PHE A 10 4.022 3.300 -2.255 1.00 0.00 H new ATOM 0 HB3 PHE A 10 5.269 3.387 -3.483 1.00 0.00 H new ATOM 0 HD1 PHE A 10 2.819 5.080 -3.456 1.00 0.00 H new ATOM 0 HD2 PHE A 10 3.553 1.298 -5.264 1.00 0.00 H new ATOM 0 HE1 PHE A 10 1.108 5.563 -5.149 1.00 0.00 H new ATOM 0 HE2 PHE A 10 1.840 1.771 -6.960 1.00 0.00 H new ATOM 0 HZ PHE A 10 0.615 3.911 -6.908 1.00 0.00 H new ATOM 203 N ILE A 11 5.108 1.096 -0.667 1.00 0.00 N ATOM 204 CA ILE A 11 5.909 0.914 0.541 1.00 0.00 C ATOM 205 C ILE A 11 6.338 -0.543 0.662 1.00 0.00 C ATOM 206 O ILE A 11 7.354 -0.864 1.274 1.00 0.00 O ATOM 207 CB ILE A 11 5.151 1.394 1.811 1.00 0.00 C ATOM 208 CG1 ILE A 11 5.199 2.924 1.928 1.00 0.00 C ATOM 209 CG2 ILE A 11 5.756 0.785 3.059 1.00 0.00 C ATOM 210 CD1 ILE A 11 4.952 3.651 0.630 1.00 0.00 C ATOM 0 H ILE A 11 4.102 1.111 -0.499 1.00 0.00 H new ATOM 0 HA ILE A 11 6.802 1.533 0.459 1.00 0.00 H new ATOM 0 HB ILE A 11 4.114 1.071 1.717 1.00 0.00 H new ATOM 0 HG12 ILE A 11 4.456 3.245 2.658 1.00 0.00 H new ATOM 0 HG13 ILE A 11 6.175 3.217 2.316 1.00 0.00 H new ATOM 0 HG21 ILE A 11 5.210 1.134 3.936 1.00 0.00 H new ATOM 0 HG22 ILE A 11 5.692 -0.302 3.001 1.00 0.00 H new ATOM 0 HG23 ILE A 11 6.801 1.083 3.140 1.00 0.00 H new ATOM 0 HD11 ILE A 11 5.003 4.726 0.800 1.00 0.00 H new ATOM 0 HD12 ILE A 11 5.710 3.362 -0.099 1.00 0.00 H new ATOM 0 HD13 ILE A 11 3.964 3.390 0.249 1.00 0.00 H new ATOM 222 N LYS A 12 5.584 -1.424 0.033 1.00 0.00 N ATOM 223 CA LYS A 12 6.009 -2.811 -0.090 1.00 0.00 C ATOM 224 C LYS A 12 7.091 -2.908 -1.156 1.00 0.00 C ATOM 225 O LYS A 12 7.795 -3.912 -1.268 1.00 0.00 O ATOM 226 CB LYS A 12 4.834 -3.726 -0.428 1.00 0.00 C ATOM 227 CG LYS A 12 3.836 -3.864 0.708 1.00 0.00 C ATOM 228 CD LYS A 12 2.787 -4.918 0.408 1.00 0.00 C ATOM 229 CE LYS A 12 3.413 -6.294 0.248 1.00 0.00 C ATOM 230 NZ LYS A 12 2.390 -7.359 0.106 1.00 0.00 N1+ ATOM 0 H LYS A 12 4.684 -1.211 -0.397 1.00 0.00 H new ATOM 0 HA LYS A 12 6.410 -3.143 0.868 1.00 0.00 H new ATOM 0 HB2 LYS A 12 4.321 -3.338 -1.308 1.00 0.00 H new ATOM 0 HB3 LYS A 12 5.215 -4.713 -0.690 1.00 0.00 H new ATOM 0 HG2 LYS A 12 4.363 -4.126 1.626 1.00 0.00 H new ATOM 0 HG3 LYS A 12 3.349 -2.905 0.883 1.00 0.00 H new ATOM 0 HD2 LYS A 12 2.053 -4.942 1.213 1.00 0.00 H new ATOM 0 HD3 LYS A 12 2.252 -4.652 -0.504 1.00 0.00 H new ATOM 0 HE2 LYS A 12 4.063 -6.297 -0.627 1.00 0.00 H new ATOM 0 HE3 LYS A 12 4.042 -6.509 1.112 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 2.861 -8.280 -0.001 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 1.785 -7.375 0.952 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 1.806 -7.170 -0.733 1.00 0.00 H new ATOM 244 N GLY A 13 7.198 -1.848 -1.946 1.00 0.00 N ATOM 245 CA GLY A 13 8.289 -1.716 -2.882 1.00 0.00 C ATOM 246 C GLY A 13 9.471 -1.004 -2.262 1.00 0.00 C ATOM 247 O GLY A 13 10.594 -1.117 -2.752 1.00 0.00 O ATOM 0 H GLY A 13 6.538 -1.070 -1.952 1.00 0.00 H new ATOM 0 HA2 GLY A 13 8.597 -2.704 -3.224 1.00 0.00 H new ATOM 0 HA3 GLY A 13 7.951 -1.165 -3.760 1.00 0.00 H new ATOM 251 N PHE A 14 9.204 -0.244 -1.194 1.00 0.00 N ATOM 252 CA PHE A 14 10.250 0.420 -0.413 1.00 0.00 C ATOM 253 C PHE A 14 11.349 -0.558 -0.024 1.00 0.00 C ATOM 254 O PHE A 14 12.472 -0.475 -0.527 1.00 0.00 O ATOM 255 CB PHE A 14 9.646 0.989 0.867 1.00 0.00 C ATOM 256 CG PHE A 14 9.976 2.422 1.120 1.00 0.00 C ATOM 257 CD1 PHE A 14 11.286 2.826 1.289 1.00 0.00 C ATOM 258 CD2 PHE A 14 8.967 3.360 1.202 1.00 0.00 C ATOM 259 CE1 PHE A 14 11.588 4.152 1.531 1.00 0.00 C ATOM 260 CE2 PHE A 14 9.257 4.687 1.442 1.00 0.00 C ATOM 261 CZ PHE A 14 10.572 5.085 1.606 1.00 0.00 C ATOM 0 H PHE A 14 8.260 -0.073 -0.849 1.00 0.00 H new ATOM 0 HA PHE A 14 10.675 1.213 -1.029 1.00 0.00 H new ATOM 0 HB2 PHE A 14 8.562 0.881 0.822 1.00 0.00 H new ATOM 0 HB3 PHE A 14 9.991 0.394 1.713 1.00 0.00 H new ATOM 0 HD1 PHE A 14 12.082 2.098 1.231 1.00 0.00 H new ATOM 0 HD2 PHE A 14 7.939 3.052 1.077 1.00 0.00 H new ATOM 0 HE1 PHE A 14 12.615 4.458 1.661 1.00 0.00 H new ATOM 0 HE2 PHE A 14 8.460 5.413 1.502 1.00 0.00 H new ATOM 0 HZ PHE A 14 10.804 6.123 1.792 1.00 0.00 H new ATOM 271 N ILE A 15 10.992 -1.467 0.891 1.00 0.00 N ATOM 272 CA ILE A 15 11.886 -2.499 1.440 1.00 0.00 C ATOM 273 C ILE A 15 13.242 -1.933 1.873 1.00 0.00 C ATOM 274 O ILE A 15 13.430 -0.718 1.975 1.00 0.00 O ATOM 275 CB ILE A 15 12.087 -3.710 0.481 1.00 0.00 C ATOM 276 CG1 ILE A 15 12.835 -3.316 -0.798 1.00 0.00 C ATOM 277 CG2 ILE A 15 10.740 -4.328 0.135 1.00 0.00 C ATOM 278 CD1 ILE A 15 13.087 -4.472 -1.742 1.00 0.00 C ATOM 0 H ILE A 15 10.050 -1.508 1.281 1.00 0.00 H new ATOM 0 HA ILE A 15 11.374 -2.868 2.329 1.00 0.00 H new ATOM 0 HB ILE A 15 12.702 -4.444 1.002 1.00 0.00 H new ATOM 0 HG12 ILE A 15 12.262 -2.551 -1.321 1.00 0.00 H new ATOM 0 HG13 ILE A 15 13.790 -2.868 -0.525 1.00 0.00 H new ATOM 0 HG21 ILE A 15 10.889 -5.174 -0.536 1.00 0.00 H new ATOM 0 HG22 ILE A 15 10.252 -4.670 1.047 1.00 0.00 H new ATOM 0 HG23 ILE A 15 10.113 -3.583 -0.355 1.00 0.00 H new ATOM 0 HD11 ILE A 15 13.620 -4.113 -2.622 1.00 0.00 H new ATOM 0 HD12 ILE A 15 13.687 -5.229 -1.238 1.00 0.00 H new ATOM 0 HD13 ILE A 15 12.135 -4.907 -2.046 1.00 0.00 H new ATOM 290 N SER A 16 14.169 -2.819 2.186 1.00 0.00 N ATOM 291 CA SER A 16 15.495 -2.414 2.619 1.00 0.00 C ATOM 292 C SER A 16 16.522 -3.451 2.193 1.00 0.00 C ATOM 293 O SER A 16 16.539 -4.547 2.785 1.00 0.00 O ATOM 294 CB SER A 16 15.517 -2.222 4.137 1.00 0.00 C ATOM 295 OG SER A 16 14.563 -1.248 4.534 1.00 0.00 O ATOM 296 OXT SER A 16 17.292 -3.173 1.253 1.00 0.00 O ATOM 0 H SER A 16 14.028 -3.828 2.148 1.00 0.00 H new ATOM 0 HA SER A 16 15.749 -1.464 2.149 1.00 0.00 H new ATOM 0 HB2 SER A 16 15.304 -3.170 4.631 1.00 0.00 H new ATOM 0 HB3 SER A 16 16.513 -1.914 4.455 1.00 0.00 H new ATOM 0 HG SER A 16 14.591 -1.141 5.508 1.00 0.00 H new TER 302 SER A 16