USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 229 hydrogens (5 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 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 12 GLN : amide:sc= -0.0366 X(o=-0.037,f=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot -110:sc= 0.331 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN : amide:sc= -1.38 K(o=-1.4,f=-2.3) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 6.047 9.066 -8.285 1.00 34.41 C HETATM 2 O ACE A 1 5.751 9.998 -7.537 1.00 75.22 O HETATM 3 CH3 ACE A 1 7.364 8.995 -8.978 1.00 54.12 C HETATM 0 H1 ACE A 1 7.886 8.087 -8.675 1.00 54.12 H new HETATM 0 H2 ACE A 1 7.207 8.981 -10.057 1.00 54.12 H new HETATM 0 H3 ACE A 1 7.964 9.865 -8.710 1.00 54.12 H new ATOM 7 N LYS A 2 5.225 8.052 -8.536 1.00 31.13 N ATOM 8 CA LYS A 2 3.900 7.973 -7.933 1.00 14.51 C ATOM 9 C LYS A 2 3.891 6.994 -6.764 1.00 73.40 C ATOM 10 O LYS A 2 3.033 7.071 -5.884 1.00 24.32 O ATOM 11 CB LYS A 2 2.866 7.547 -8.978 1.00 20.12 C ATOM 12 CG LYS A 2 1.429 7.688 -8.505 1.00 25.50 C ATOM 13 CD LYS A 2 0.751 6.334 -8.373 1.00 11.41 C ATOM 14 CE LYS A 2 -0.739 6.482 -8.105 1.00 71.11 C ATOM 15 NZ LYS A 2 -1.461 5.189 -8.261 1.00 54.14 N ATOM 0 H LYS A 2 5.454 7.273 -9.154 1.00 31.13 H new ATOM 0 HA LYS A 2 3.640 8.962 -7.556 1.00 14.51 H new ATOM 0 HB2 LYS A 2 3.004 8.146 -9.878 1.00 20.12 H new ATOM 0 HB3 LYS A 2 3.048 6.509 -9.255 1.00 20.12 H new ATOM 0 HG2 LYS A 2 1.410 8.201 -7.543 1.00 25.50 H new ATOM 0 HG3 LYS A 2 0.873 8.308 -9.208 1.00 25.50 H new ATOM 0 HD2 LYS A 2 0.902 5.759 -9.287 1.00 11.41 H new ATOM 0 HD3 LYS A 2 1.214 5.771 -7.562 1.00 11.41 H new ATOM 0 HE2 LYS A 2 -0.890 6.863 -7.095 1.00 71.11 H new ATOM 0 HE3 LYS A 2 -1.160 7.218 -8.790 1.00 71.11 H new ATOM 0 HZ1 LYS A 2 -2.473 5.331 -8.070 1.00 54.14 H new ATOM 0 HZ2 LYS A 2 -1.338 4.838 -9.232 1.00 54.14 H new ATOM 0 HZ3 LYS A 2 -1.077 4.494 -7.590 1.00 54.14 H new ATOM 29 N ARG A 3 4.850 6.074 -6.761 1.00 43.12 N ATOM 30 CA ARG A 3 4.952 5.080 -5.700 1.00 64.41 C ATOM 31 C ARG A 3 6.093 5.419 -4.745 1.00 62.31 C ATOM 32 O ARG A 3 6.552 4.567 -3.983 1.00 70.15 O ATOM 33 CB ARG A 3 5.169 3.687 -6.296 1.00 14.32 C ATOM 34 CG ARG A 3 4.295 2.614 -5.667 1.00 65.44 C ATOM 35 CD ARG A 3 4.664 2.377 -4.211 1.00 43.42 C ATOM 36 NE ARG A 3 3.848 1.330 -3.603 1.00 11.54 N ATOM 37 CZ ARG A 3 4.145 0.745 -2.448 1.00 60.31 C ATOM 38 NH1 ARG A 3 5.233 1.102 -1.780 1.00 64.14 N ATOM 39 NH2 ARG A 3 3.352 -0.200 -1.959 1.00 24.32 N ATOM 0 H ARG A 3 5.568 5.997 -7.482 1.00 43.12 H new ATOM 0 HA ARG A 3 4.017 5.087 -5.139 1.00 64.41 H new ATOM 0 HB2 ARG A 3 4.970 3.724 -7.367 1.00 14.32 H new ATOM 0 HB3 ARG A 3 6.216 3.408 -6.175 1.00 14.32 H new ATOM 0 HG2 ARG A 3 3.248 2.910 -5.734 1.00 65.44 H new ATOM 0 HG3 ARG A 3 4.400 1.684 -6.226 1.00 65.44 H new ATOM 0 HD2 ARG A 3 5.716 2.101 -4.144 1.00 43.42 H new ATOM 0 HD3 ARG A 3 4.541 3.304 -3.650 1.00 43.42 H new ATOM 0 HE ARG A 3 3.004 1.032 -4.092 1.00 11.54 H new ATOM 0 HH11 ARG A 3 5.845 1.828 -2.153 1.00 64.14 H new ATOM 0 HH12 ARG A 3 5.458 0.651 -0.893 1.00 64.14 H new ATOM 0 HH21 ARG A 3 2.514 -0.477 -2.470 1.00 24.32 H new ATOM 0 HH22 ARG A 3 3.580 -0.649 -1.072 1.00 24.32 H new ATOM 53 N ILE A 4 6.546 6.667 -4.792 1.00 61.03 N ATOM 54 CA ILE A 4 7.632 7.118 -3.931 1.00 42.14 C ATOM 55 C ILE A 4 7.108 7.555 -2.568 1.00 14.50 C ATOM 56 O ILE A 4 7.838 7.545 -1.578 1.00 14.22 O ATOM 57 CB ILE A 4 8.408 8.286 -4.569 1.00 22.30 C ATOM 58 CG1 ILE A 4 9.515 8.766 -3.627 1.00 74.15 C ATOM 59 CG2 ILE A 4 7.462 9.427 -4.909 1.00 10.50 C ATOM 60 CD1 ILE A 4 10.512 7.687 -3.268 1.00 4.31 C ATOM 0 H ILE A 4 6.178 7.384 -5.417 1.00 61.03 H new ATOM 0 HA ILE A 4 8.306 6.271 -3.804 1.00 42.14 H new ATOM 0 HB ILE A 4 8.869 7.936 -5.492 1.00 22.30 H new ATOM 0 HG12 ILE A 4 10.044 9.597 -4.094 1.00 74.15 H new ATOM 0 HG13 ILE A 4 9.062 9.150 -2.713 1.00 74.15 H new ATOM 0 HG21 ILE A 4 8.025 10.245 -5.359 1.00 10.50 H new ATOM 0 HG22 ILE A 4 6.707 9.076 -5.612 1.00 10.50 H new ATOM 0 HG23 ILE A 4 6.975 9.779 -4.000 1.00 10.50 H new ATOM 0 HD11 ILE A 4 11.267 8.098 -2.598 1.00 4.31 H new ATOM 0 HD12 ILE A 4 9.996 6.865 -2.772 1.00 4.31 H new ATOM 0 HD13 ILE A 4 10.992 7.319 -4.175 1.00 4.31 H new ATOM 72 N GLY A 5 5.835 7.938 -2.524 1.00 51.24 N ATOM 73 CA GLY A 5 5.233 8.372 -1.277 1.00 41.23 C ATOM 74 C GLY A 5 5.244 9.880 -1.122 1.00 24.01 C ATOM 75 O GLY A 5 6.307 10.502 -1.104 1.00 72.35 O ATOM 0 H GLY A 5 5.210 7.955 -3.330 1.00 51.24 H new ATOM 0 HA2 GLY A 5 4.205 8.012 -1.229 1.00 41.23 H new ATOM 0 HA3 GLY A 5 5.768 7.920 -0.442 1.00 41.23 H new ATOM 79 N VAL A 6 4.059 10.471 -1.010 1.00 72.22 N ATOM 80 CA VAL A 6 3.936 11.915 -0.856 1.00 41.42 C ATOM 81 C VAL A 6 3.013 12.268 0.305 1.00 73.14 C ATOM 82 O VAL A 6 1.857 12.639 0.101 1.00 74.21 O ATOM 83 CB VAL A 6 3.401 12.573 -2.142 1.00 14.42 C ATOM 84 CG1 VAL A 6 3.304 14.082 -1.970 1.00 24.42 C ATOM 85 CG2 VAL A 6 4.284 12.219 -3.329 1.00 14.12 C ATOM 0 H VAL A 6 3.170 9.971 -1.023 1.00 72.22 H new ATOM 0 HA VAL A 6 4.936 12.297 -0.650 1.00 41.42 H new ATOM 0 HB VAL A 6 2.400 12.189 -2.336 1.00 14.42 H new ATOM 0 HG11 VAL A 6 2.924 14.529 -2.889 1.00 24.42 H new ATOM 0 HG12 VAL A 6 2.627 14.312 -1.148 1.00 24.42 H new ATOM 0 HG13 VAL A 6 4.292 14.487 -1.750 1.00 24.42 H new ATOM 0 HG21 VAL A 6 3.891 12.692 -4.229 1.00 14.12 H new ATOM 0 HG22 VAL A 6 5.299 12.573 -3.146 1.00 14.12 H new ATOM 0 HG23 VAL A 6 4.296 11.137 -3.464 1.00 14.12 H new ATOM 95 N ARG A 7 3.531 12.150 1.523 1.00 61.14 N ATOM 96 CA ARG A 7 2.753 12.456 2.717 1.00 71.50 C ATOM 97 C ARG A 7 3.428 13.548 3.541 1.00 52.32 C ATOM 98 O ARG A 7 3.316 13.575 4.767 1.00 33.12 O ATOM 99 CB ARG A 7 2.572 11.198 3.569 1.00 12.01 C ATOM 100 CG ARG A 7 1.461 10.284 3.078 1.00 42.13 C ATOM 101 CD ARG A 7 0.743 9.608 4.235 1.00 12.21 C ATOM 102 NE ARG A 7 0.287 8.265 3.887 1.00 23.02 N ATOM 103 CZ ARG A 7 1.100 7.221 3.771 1.00 32.50 C ATOM 104 NH1 ARG A 7 2.402 7.364 3.974 1.00 21.35 N ATOM 105 NH2 ARG A 7 0.610 6.030 3.451 1.00 31.42 N ATOM 0 H ARG A 7 4.486 11.845 1.709 1.00 61.14 H new ATOM 0 HA ARG A 7 1.774 12.817 2.400 1.00 71.50 H new ATOM 0 HB2 ARG A 7 3.509 10.641 3.583 1.00 12.01 H new ATOM 0 HB3 ARG A 7 2.361 11.493 4.597 1.00 12.01 H new ATOM 0 HG2 ARG A 7 0.746 10.861 2.492 1.00 42.13 H new ATOM 0 HG3 ARG A 7 1.878 9.526 2.415 1.00 42.13 H new ATOM 0 HD2 ARG A 7 1.412 9.552 5.094 1.00 12.21 H new ATOM 0 HD3 ARG A 7 -0.112 10.214 4.535 1.00 12.21 H new ATOM 0 HE ARG A 7 -0.710 8.121 3.724 1.00 23.02 H new ATOM 0 HH11 ARG A 7 2.782 8.278 4.220 1.00 21.35 H new ATOM 0 HH12 ARG A 7 3.023 6.560 3.884 1.00 21.35 H new ATOM 0 HH21 ARG A 7 -0.391 5.916 3.294 1.00 31.42 H new ATOM 0 HH22 ARG A 7 1.235 5.229 3.362 1.00 31.42 H new ATOM 119 N LEU A 8 4.129 14.448 2.859 1.00 31.44 N ATOM 120 CA LEU A 8 4.823 15.543 3.528 1.00 51.13 C ATOM 121 C LEU A 8 3.936 16.782 3.607 1.00 20.54 C ATOM 122 O LEU A 8 2.957 16.922 2.875 1.00 75.12 O ATOM 123 CB LEU A 8 6.120 15.877 2.789 1.00 50.31 C ATOM 124 CG LEU A 8 7.362 15.102 3.229 1.00 21.22 C ATOM 125 CD1 LEU A 8 7.532 13.845 2.389 1.00 4.35 C ATOM 126 CD2 LEU A 8 8.601 15.981 3.135 1.00 71.45 C ATOM 0 H LEU A 8 4.232 14.441 1.844 1.00 31.44 H new ATOM 0 HA LEU A 8 5.061 15.224 4.543 1.00 51.13 H new ATOM 0 HB2 LEU A 8 5.964 15.700 1.725 1.00 50.31 H new ATOM 0 HB3 LEU A 8 6.319 16.942 2.909 1.00 50.31 H new ATOM 0 HG LEU A 8 7.231 14.804 4.269 1.00 21.22 H new ATOM 0 HD11 LEU A 8 8.421 13.306 2.716 1.00 4.35 H new ATOM 0 HD12 LEU A 8 6.656 13.207 2.508 1.00 4.35 H new ATOM 0 HD13 LEU A 8 7.640 14.120 1.340 1.00 4.35 H new ATOM 0 HD21 LEU A 8 9.475 15.413 3.452 1.00 71.45 H new ATOM 0 HD22 LEU A 8 8.736 16.310 2.105 1.00 71.45 H new ATOM 0 HD23 LEU A 8 8.480 16.851 3.781 1.00 71.45 H new ATOM 138 N PRO A 9 4.287 17.703 4.516 1.00 12.34 N ATOM 139 CA PRO A 9 3.537 18.948 4.711 1.00 23.15 C ATOM 140 C PRO A 9 3.690 19.907 3.536 1.00 41.01 C ATOM 141 O PRO A 9 2.825 20.747 3.291 1.00 2.00 O ATOM 142 CB PRO A 9 4.164 19.545 5.974 1.00 50.32 C ATOM 143 CG PRO A 9 5.542 18.980 6.017 1.00 73.03 C ATOM 144 CD PRO A 9 5.442 17.602 5.423 1.00 25.13 C ATOM 0 HA PRO A 9 2.465 18.770 4.794 1.00 23.15 H new ATOM 0 HB2 PRO A 9 4.184 20.634 5.929 1.00 50.32 H new ATOM 0 HB3 PRO A 9 3.597 19.273 6.864 1.00 50.32 H new ATOM 0 HG2 PRO A 9 6.236 19.600 5.450 1.00 73.03 H new ATOM 0 HG3 PRO A 9 5.915 18.938 7.040 1.00 73.03 H new ATOM 0 HD2 PRO A 9 6.351 17.329 4.887 1.00 25.13 H new ATOM 0 HD3 PRO A 9 5.285 16.844 6.191 1.00 25.13 H new ATOM 152 N GLY A 10 4.797 19.775 2.810 1.00 14.44 N ATOM 153 CA GLY A 10 5.042 20.637 1.669 1.00 51.13 C ATOM 154 C GLY A 10 5.598 21.988 2.071 1.00 4.41 C ATOM 155 O GLY A 10 4.876 22.832 2.603 1.00 40.24 O ATOM 0 H GLY A 10 5.527 19.087 2.992 1.00 14.44 H new ATOM 0 HA2 GLY A 10 5.741 20.147 0.991 1.00 51.13 H new ATOM 0 HA3 GLY A 10 4.112 20.780 1.119 1.00 51.13 H new ATOM 159 N HIS A 11 6.887 22.195 1.819 1.00 22.32 N ATOM 160 CA HIS A 11 7.541 23.453 2.160 1.00 12.41 C ATOM 161 C HIS A 11 7.343 24.485 1.054 1.00 44.24 C ATOM 162 O HIS A 11 7.441 25.689 1.291 1.00 65.32 O ATOM 163 CB HIS A 11 9.033 23.228 2.403 1.00 65.13 C ATOM 164 CG HIS A 11 9.397 23.130 3.852 1.00 14.15 C ATOM 165 ND1 HIS A 11 9.071 22.045 4.638 1.00 22.42 N ATOM 166 CD2 HIS A 11 10.063 23.990 4.658 1.00 33.23 C ATOM 167 CE1 HIS A 11 9.520 22.242 5.865 1.00 71.30 C ATOM 168 NE2 HIS A 11 10.126 23.415 5.904 1.00 70.44 N ATOM 0 H HIS A 11 7.499 21.507 1.380 1.00 22.32 H new ATOM 0 HA HIS A 11 7.086 23.834 3.074 1.00 12.41 H new ATOM 0 HB2 HIS A 11 9.341 22.313 1.897 1.00 65.13 H new ATOM 0 HB3 HIS A 11 9.594 24.046 1.951 1.00 65.13 H new ATOM 0 HD2 HIS A 11 10.469 24.950 4.374 1.00 33.23 H new ATOM 0 HE1 HIS A 11 9.410 21.560 6.695 1.00 71.30 H new ATOM 0 HE2 HIS A 11 10.569 23.827 6.726 1.00 70.44 H new ATOM 176 N GLN A 12 7.066 24.005 -0.154 1.00 72.22 N ATOM 177 CA GLN A 12 6.856 24.886 -1.297 1.00 4.33 C ATOM 178 C GLN A 12 5.381 25.245 -1.444 1.00 44.03 C ATOM 179 O GLN A 12 5.039 26.311 -1.957 1.00 33.23 O ATOM 180 CB GLN A 12 7.363 24.223 -2.579 1.00 10.33 C ATOM 181 CG GLN A 12 8.058 25.186 -3.528 1.00 1.12 C ATOM 182 CD GLN A 12 9.564 25.011 -3.538 1.00 32.43 C ATOM 183 OE1 GLN A 12 10.308 25.908 -3.141 1.00 54.22 O ATOM 184 NE2 GLN A 12 10.022 23.850 -3.992 1.00 51.02 N ATOM 0 H GLN A 12 6.982 23.011 -0.367 1.00 72.22 H new ATOM 0 HA GLN A 12 7.418 25.804 -1.125 1.00 4.33 H new ATOM 0 HB2 GLN A 12 8.055 23.423 -2.315 1.00 10.33 H new ATOM 0 HB3 GLN A 12 6.522 23.760 -3.096 1.00 10.33 H new ATOM 0 HG2 GLN A 12 7.672 25.038 -4.537 1.00 1.12 H new ATOM 0 HG3 GLN A 12 7.817 26.210 -3.242 1.00 1.12 H new ATOM 0 HE21 GLN A 12 9.369 23.134 -4.311 1.00 51.02 H new ATOM 0 HE22 GLN A 12 11.026 23.674 -4.021 1.00 51.02 H new ATOM 193 N LYS A 13 4.511 24.348 -0.992 1.00 44.23 N ATOM 194 CA LYS A 13 3.072 24.569 -1.073 1.00 5.44 C ATOM 195 C LYS A 13 2.680 25.861 -0.363 1.00 1.23 C ATOM 196 O LYS A 13 1.846 26.622 -0.854 1.00 32.40 O ATOM 197 CB LYS A 13 2.319 23.388 -0.458 1.00 30.15 C ATOM 198 CG LYS A 13 1.733 22.437 -1.487 1.00 45.34 C ATOM 199 CD LYS A 13 0.302 22.807 -1.837 1.00 34.33 C ATOM 200 CE LYS A 13 -0.051 22.390 -3.256 1.00 73.42 C ATOM 201 NZ LYS A 13 -1.369 21.699 -3.320 1.00 53.41 N ATOM 0 H LYS A 13 4.778 23.461 -0.566 1.00 44.23 H new ATOM 0 HA LYS A 13 2.801 24.656 -2.125 1.00 5.44 H new ATOM 0 HB2 LYS A 13 2.997 22.834 0.191 1.00 30.15 H new ATOM 0 HB3 LYS A 13 1.515 23.769 0.172 1.00 30.15 H new ATOM 0 HG2 LYS A 13 2.345 22.453 -2.389 1.00 45.34 H new ATOM 0 HG3 LYS A 13 1.762 21.418 -1.100 1.00 45.34 H new ATOM 0 HD2 LYS A 13 -0.381 22.328 -1.135 1.00 34.33 H new ATOM 0 HD3 LYS A 13 0.167 23.883 -1.729 1.00 34.33 H new ATOM 0 HE2 LYS A 13 -0.071 23.270 -3.899 1.00 73.42 H new ATOM 0 HE3 LYS A 13 0.724 21.729 -3.644 1.00 73.42 H new ATOM 0 HZ1 LYS A 13 -1.573 21.431 -4.304 1.00 53.41 H new ATOM 0 HZ2 LYS A 13 -1.342 20.845 -2.727 1.00 53.41 H new ATOM 0 HZ3 LYS A 13 -2.113 22.338 -2.974 1.00 53.41 H new ATOM 215 N ARG A 14 3.288 26.103 0.794 1.00 13.42 N ATOM 216 CA ARG A 14 3.002 27.304 1.571 1.00 75.41 C ATOM 217 C ARG A 14 3.315 28.561 0.764 1.00 34.44 C ATOM 218 O ARG A 14 2.802 29.641 1.057 1.00 1.22 O ATOM 219 CB ARG A 14 3.812 27.302 2.869 1.00 53.35 C ATOM 220 CG ARG A 14 3.684 28.589 3.668 1.00 72.23 C ATOM 221 CD ARG A 14 4.878 29.503 3.446 1.00 42.50 C ATOM 222 NE ARG A 14 4.470 30.866 3.116 1.00 41.32 N ATOM 223 CZ ARG A 14 3.981 31.723 4.005 1.00 31.14 C ATOM 224 NH1 ARG A 14 3.840 31.360 5.273 1.00 61.53 N ATOM 225 NH2 ARG A 14 3.632 32.946 3.628 1.00 11.20 N ATOM 0 H ARG A 14 3.981 25.484 1.214 1.00 13.42 H new ATOM 0 HA ARG A 14 1.939 27.305 1.814 1.00 75.41 H new ATOM 0 HB2 ARG A 14 3.488 26.466 3.488 1.00 53.35 H new ATOM 0 HB3 ARG A 14 4.863 27.134 2.632 1.00 53.35 H new ATOM 0 HG2 ARG A 14 2.769 29.107 3.381 1.00 72.23 H new ATOM 0 HG3 ARG A 14 3.597 28.353 4.729 1.00 72.23 H new ATOM 0 HD2 ARG A 14 5.496 29.517 4.344 1.00 42.50 H new ATOM 0 HD3 ARG A 14 5.495 29.104 2.641 1.00 42.50 H new ATOM 0 HE ARG A 14 4.566 31.177 2.149 1.00 41.32 H new ATOM 0 HH11 ARG A 14 4.107 30.421 5.567 1.00 61.53 H new ATOM 0 HH12 ARG A 14 3.464 32.020 5.954 1.00 61.53 H new ATOM 0 HH21 ARG A 14 3.739 33.229 2.654 1.00 11.20 H new ATOM 0 HH22 ARG A 14 3.257 33.603 4.312 1.00 11.20 H new ATOM 239 N ILE A 15 4.159 28.411 -0.251 1.00 31.04 N ATOM 240 CA ILE A 15 4.539 29.534 -1.099 1.00 24.41 C ATOM 241 C ILE A 15 3.534 29.735 -2.228 1.00 65.30 C ATOM 242 O ILE A 15 3.105 30.856 -2.498 1.00 32.22 O ATOM 243 CB ILE A 15 5.941 29.332 -1.704 1.00 42.02 C ATOM 244 CG1 ILE A 15 6.982 29.172 -0.594 1.00 12.11 C ATOM 245 CG2 ILE A 15 6.300 30.501 -2.610 1.00 21.33 C ATOM 246 CD1 ILE A 15 8.313 28.646 -1.084 1.00 54.33 C ATOM 0 H ILE A 15 4.592 27.524 -0.506 1.00 31.04 H new ATOM 0 HA ILE A 15 4.550 30.420 -0.464 1.00 24.41 H new ATOM 0 HB ILE A 15 5.934 28.421 -2.303 1.00 42.02 H new ATOM 0 HG12 ILE A 15 7.137 30.137 -0.111 1.00 12.11 H new ATOM 0 HG13 ILE A 15 6.590 28.495 0.165 1.00 12.11 H new ATOM 0 HG21 ILE A 15 7.293 30.344 -3.030 1.00 21.33 H new ATOM 0 HG22 ILE A 15 5.572 30.572 -3.418 1.00 21.33 H new ATOM 0 HG23 ILE A 15 6.292 31.425 -2.032 1.00 21.33 H new ATOM 0 HD11 ILE A 15 9.001 28.558 -0.243 1.00 54.33 H new ATOM 0 HD12 ILE A 15 8.171 27.667 -1.541 1.00 54.33 H new ATOM 0 HD13 ILE A 15 8.727 29.334 -1.821 1.00 54.33 H new ATOM 258 N ALA A 16 3.163 28.640 -2.884 1.00 14.23 N ATOM 259 CA ALA A 16 2.205 28.696 -3.981 1.00 70.53 C ATOM 260 C ALA A 16 0.825 29.112 -3.485 1.00 54.40 C ATOM 261 O ALA A 16 0.002 29.610 -4.254 1.00 72.32 O ATOM 262 CB ALA A 16 2.130 27.349 -4.685 1.00 24.40 C ATOM 0 H ALA A 16 3.511 27.704 -2.675 1.00 14.23 H new ATOM 0 HA ALA A 16 2.548 29.448 -4.692 1.00 70.53 H new ATOM 0 HB1 ALA A 16 1.411 27.405 -5.502 1.00 24.40 H new ATOM 0 HB2 ALA A 16 3.112 27.091 -5.083 1.00 24.40 H new ATOM 0 HB3 ALA A 16 1.814 26.585 -3.975 1.00 24.40 H new ATOM 268 N TYR A 17 0.577 28.906 -2.196 1.00 63.04 N ATOM 269 CA TYR A 17 -0.705 29.258 -1.598 1.00 71.43 C ATOM 270 C TYR A 17 -0.655 30.653 -0.983 1.00 70.21 C ATOM 271 O TYR A 17 -1.680 31.321 -0.847 1.00 70.31 O ATOM 272 CB TYR A 17 -1.093 28.232 -0.532 1.00 61.42 C ATOM 273 CG TYR A 17 -2.535 28.333 -0.090 1.00 53.33 C ATOM 274 CD1 TYR A 17 -3.565 27.877 -0.904 1.00 33.23 C ATOM 275 CD2 TYR A 17 -2.868 28.887 1.140 1.00 74.42 C ATOM 276 CE1 TYR A 17 -4.885 27.968 -0.505 1.00 3.25 C ATOM 277 CE2 TYR A 17 -4.185 28.981 1.548 1.00 62.42 C ATOM 278 CZ TYR A 17 -5.189 28.520 0.722 1.00 13.32 C ATOM 279 OH TYR A 17 -6.502 28.614 1.124 1.00 20.43 O ATOM 0 H TYR A 17 1.247 28.497 -1.545 1.00 63.04 H new ATOM 0 HA TYR A 17 -1.458 29.255 -2.386 1.00 71.43 H new ATOM 0 HB2 TYR A 17 -0.910 27.230 -0.921 1.00 61.42 H new ATOM 0 HB3 TYR A 17 -0.446 28.360 0.336 1.00 61.42 H new ATOM 0 HD1 TYR A 17 -3.330 27.444 -1.865 1.00 33.23 H new ATOM 0 HD2 TYR A 17 -2.084 29.250 1.788 1.00 74.42 H new ATOM 0 HE1 TYR A 17 -5.674 27.609 -1.150 1.00 3.25 H new ATOM 0 HE2 TYR A 17 -4.427 29.413 2.508 1.00 62.42 H new ATOM 0 HH TYR A 17 -6.543 29.025 2.013 1.00 20.43 H new ATOM 289 N SER A 18 0.546 31.087 -0.613 1.00 72.43 N ATOM 290 CA SER A 18 0.731 32.401 -0.009 1.00 62.24 C ATOM 291 C SER A 18 0.817 33.484 -1.081 1.00 35.23 C ATOM 292 O SER A 18 0.537 34.655 -0.820 1.00 71.22 O ATOM 293 CB SER A 18 1.997 32.417 0.850 1.00 70.32 C ATOM 294 OG SER A 18 2.322 33.735 1.255 1.00 13.12 O ATOM 0 H SER A 18 1.405 30.548 -0.721 1.00 72.43 H new ATOM 0 HA SER A 18 -0.132 32.608 0.624 1.00 62.24 H new ATOM 0 HB2 SER A 18 1.852 31.789 1.729 1.00 70.32 H new ATOM 0 HB3 SER A 18 2.828 31.991 0.287 1.00 70.32 H new ATOM 0 HG SER A 18 3.133 34.029 0.791 1.00 13.12 H new ATOM 300 N LEU A 19 1.205 33.084 -2.287 1.00 13.52 N ATOM 301 CA LEU A 19 1.328 34.020 -3.400 1.00 35.34 C ATOM 302 C LEU A 19 0.001 34.164 -4.138 1.00 51.24 C ATOM 303 O LEU A 19 -0.400 35.269 -4.507 1.00 45.13 O ATOM 304 CB LEU A 19 2.415 33.551 -4.368 1.00 2.13 C ATOM 305 CG LEU A 19 3.378 34.628 -4.868 1.00 3.32 C ATOM 306 CD1 LEU A 19 4.099 35.284 -3.700 1.00 30.20 C ATOM 307 CD2 LEU A 19 4.379 34.035 -5.849 1.00 53.43 C ATOM 0 H LEU A 19 1.440 32.119 -2.519 1.00 13.52 H new ATOM 0 HA LEU A 19 1.606 34.994 -2.996 1.00 35.34 H new ATOM 0 HB2 LEU A 19 2.997 32.770 -3.879 1.00 2.13 H new ATOM 0 HB3 LEU A 19 1.932 33.094 -5.232 1.00 2.13 H new ATOM 0 HG LEU A 19 2.800 35.392 -5.387 1.00 3.32 H new ATOM 0 HD11 LEU A 19 4.780 36.048 -4.075 1.00 30.20 H new ATOM 0 HD12 LEU A 19 3.369 35.744 -3.034 1.00 30.20 H new ATOM 0 HD13 LEU A 19 4.665 34.531 -3.152 1.00 30.20 H new ATOM 0 HD21 LEU A 19 5.056 34.816 -6.194 1.00 53.43 H new ATOM 0 HD22 LEU A 19 4.952 33.250 -5.355 1.00 53.43 H new ATOM 0 HD23 LEU A 19 3.847 33.613 -6.702 1.00 53.43 H new ATOM 319 N LEU A 20 -0.678 33.042 -4.350 1.00 23.13 N ATOM 320 CA LEU A 20 -1.961 33.043 -5.043 1.00 15.03 C ATOM 321 C LEU A 20 -3.086 33.471 -4.105 1.00 30.40 C ATOM 322 O LEU A 20 -4.242 33.576 -4.513 1.00 21.11 O ATOM 323 CB LEU A 20 -2.257 31.654 -5.612 1.00 51.52 C ATOM 324 CG LEU A 20 -2.729 31.612 -7.066 1.00 64.21 C ATOM 325 CD1 LEU A 20 -1.553 31.375 -8.002 1.00 33.13 C ATOM 326 CD2 LEU A 20 -3.787 30.534 -7.252 1.00 65.13 C ATOM 0 H LEU A 20 -0.361 32.120 -4.052 1.00 23.13 H new ATOM 0 HA LEU A 20 -1.903 33.760 -5.862 1.00 15.03 H new ATOM 0 HB2 LEU A 20 -1.355 31.048 -5.526 1.00 51.52 H new ATOM 0 HB3 LEU A 20 -3.018 31.183 -4.990 1.00 51.52 H new ATOM 0 HG LEU A 20 -3.174 32.576 -7.312 1.00 64.21 H new ATOM 0 HD11 LEU A 20 -1.908 31.348 -9.032 1.00 33.13 H new ATOM 0 HD12 LEU A 20 -0.829 32.182 -7.888 1.00 33.13 H new ATOM 0 HD13 LEU A 20 -1.079 30.425 -7.757 1.00 33.13 H new ATOM 0 HD21 LEU A 20 -4.111 30.518 -8.292 1.00 65.13 H new ATOM 0 HD22 LEU A 20 -3.368 29.563 -6.988 1.00 65.13 H new ATOM 0 HD23 LEU A 20 -4.641 30.747 -6.609 1.00 65.13 H new ATOM 338 N GLY A 21 -2.738 33.718 -2.846 1.00 20.03 N ATOM 339 CA GLY A 21 -3.729 34.133 -1.870 1.00 42.52 C ATOM 340 C GLY A 21 -3.629 35.608 -1.534 1.00 44.10 C ATOM 341 O GLY A 21 -4.574 36.199 -1.009 1.00 64.32 O ATOM 0 H GLY A 21 -1.788 33.638 -2.484 1.00 20.03 H new ATOM 0 HA2 GLY A 21 -4.726 33.918 -2.255 1.00 42.52 H new ATOM 0 HA3 GLY A 21 -3.605 33.547 -0.959 1.00 42.52 H new ATOM 345 N LEU A 22 -2.481 36.205 -1.835 1.00 25.03 N ATOM 346 CA LEU A 22 -2.259 37.620 -1.560 1.00 11.44 C ATOM 347 C LEU A 22 -2.061 38.402 -2.854 1.00 44.22 C ATOM 348 O LEU A 22 -2.309 39.607 -2.909 1.00 64.01 O ATOM 349 CB LEU A 22 -1.042 37.799 -0.651 1.00 3.23 C ATOM 350 CG LEU A 22 -1.222 38.750 0.533 1.00 3.11 C ATOM 351 CD1 LEU A 22 0.013 38.736 1.422 1.00 75.14 C ATOM 352 CD2 LEU A 22 -1.513 40.161 0.044 1.00 1.31 C ATOM 0 H LEU A 22 -1.689 35.731 -2.270 1.00 25.03 H new ATOM 0 HA LEU A 22 -3.143 38.009 -1.054 1.00 11.44 H new ATOM 0 HB2 LEU A 22 -0.755 36.821 -0.265 1.00 3.23 H new ATOM 0 HB3 LEU A 22 -0.211 38.159 -1.257 1.00 3.23 H new ATOM 0 HG LEU A 22 -2.073 38.408 1.123 1.00 3.11 H new ATOM 0 HD11 LEU A 22 -0.133 39.419 2.259 1.00 75.14 H new ATOM 0 HD12 LEU A 22 0.177 37.727 1.801 1.00 75.14 H new ATOM 0 HD13 LEU A 22 0.881 39.052 0.844 1.00 75.14 H new ATOM 0 HD21 LEU A 22 -1.638 40.824 0.900 1.00 1.31 H new ATOM 0 HD22 LEU A 22 -0.683 40.512 -0.569 1.00 1.31 H new ATOM 0 HD23 LEU A 22 -2.427 40.159 -0.550 1.00 1.31 H new ATOM 364 N LYS A 23 -1.614 37.709 -3.896 1.00 22.54 N ATOM 365 CA LYS A 23 -1.385 38.336 -5.192 1.00 31.51 C ATOM 366 C LYS A 23 -2.543 38.053 -6.145 1.00 5.45 C ATOM 367 O LYS A 23 -2.535 38.495 -7.294 1.00 2.23 O ATOM 368 CB LYS A 23 -0.075 37.832 -5.801 1.00 62.41 C ATOM 369 CG LYS A 23 0.544 38.797 -6.798 1.00 35.05 C ATOM 370 CD LYS A 23 1.602 39.670 -6.145 1.00 14.53 C ATOM 371 CE LYS A 23 0.978 40.703 -5.218 1.00 20.54 C ATOM 372 NZ LYS A 23 1.977 41.701 -4.747 1.00 5.11 N ATOM 0 H LYS A 23 -1.403 36.711 -3.868 1.00 22.54 H new ATOM 0 HA LYS A 23 -1.317 39.413 -5.040 1.00 31.51 H new ATOM 0 HB2 LYS A 23 0.639 37.643 -5.000 1.00 62.41 H new ATOM 0 HB3 LYS A 23 -0.258 36.879 -6.297 1.00 62.41 H new ATOM 0 HG2 LYS A 23 0.990 38.236 -7.620 1.00 35.05 H new ATOM 0 HG3 LYS A 23 -0.235 39.427 -7.228 1.00 35.05 H new ATOM 0 HD2 LYS A 23 2.294 39.045 -5.581 1.00 14.53 H new ATOM 0 HD3 LYS A 23 2.184 40.175 -6.915 1.00 14.53 H new ATOM 0 HE2 LYS A 23 0.169 41.216 -5.738 1.00 20.54 H new ATOM 0 HE3 LYS A 23 0.535 40.199 -4.359 1.00 20.54 H new ATOM 0 HZ1 LYS A 23 1.513 42.387 -4.118 1.00 5.11 H new ATOM 0 HZ2 LYS A 23 2.736 41.214 -4.228 1.00 5.11 H new ATOM 0 HZ3 LYS A 23 2.382 42.200 -5.565 1.00 5.11 H new ATOM 386 N ASP A 24 -3.536 37.317 -5.659 1.00 61.03 N ATOM 387 CA ASP A 24 -4.702 36.978 -6.467 1.00 41.41 C ATOM 388 C ASP A 24 -5.978 37.523 -5.834 1.00 54.20 C ATOM 389 O ASP A 24 -6.927 37.877 -6.534 1.00 3.11 O ATOM 390 CB ASP A 24 -4.809 35.462 -6.636 1.00 43.04 C ATOM 391 CG ASP A 24 -5.289 35.066 -8.019 1.00 13.23 C ATOM 392 OD1 ASP A 24 -6.228 35.713 -8.529 1.00 10.32 O ATOM 393 OD2 ASP A 24 -4.726 34.110 -8.591 1.00 31.12 O ATOM 0 H ASP A 24 -3.557 36.944 -4.710 1.00 61.03 H new ATOM 0 HA ASP A 24 -4.579 37.437 -7.448 1.00 41.41 H new ATOM 0 HB2 ASP A 24 -3.835 35.009 -6.449 1.00 43.04 H new ATOM 0 HB3 ASP A 24 -5.495 35.064 -5.889 1.00 43.04 H new ATOM 398 N GLN A 25 -5.994 37.586 -4.506 1.00 52.15 N ATOM 399 CA GLN A 25 -7.155 38.086 -3.780 1.00 13.12 C ATOM 400 C GLN A 25 -7.358 39.576 -4.036 1.00 23.22 C ATOM 401 O GLN A 25 -8.409 40.133 -3.720 1.00 41.41 O ATOM 402 CB GLN A 25 -6.993 37.832 -2.280 1.00 71.42 C ATOM 403 CG GLN A 25 -5.995 38.762 -1.610 1.00 23.52 C ATOM 404 CD GLN A 25 -6.627 40.059 -1.145 1.00 24.44 C ATOM 405 OE1 GLN A 25 -7.774 40.079 -0.699 1.00 32.45 O ATOM 406 NE2 GLN A 25 -5.879 41.151 -1.246 1.00 51.42 N ATOM 0 H GLN A 25 -5.217 37.297 -3.912 1.00 52.15 H new ATOM 0 HA GLN A 25 -8.034 37.551 -4.140 1.00 13.12 H new ATOM 0 HB2 GLN A 25 -7.963 37.942 -1.794 1.00 71.42 H new ATOM 0 HB3 GLN A 25 -6.675 36.801 -2.127 1.00 71.42 H new ATOM 0 HG2 GLN A 25 -5.547 38.254 -0.756 1.00 23.52 H new ATOM 0 HG3 GLN A 25 -5.187 38.985 -2.307 1.00 23.52 H new ATOM 0 HE21 GLN A 25 -4.933 41.088 -1.622 1.00 51.42 H new ATOM 0 HE22 GLN A 25 -6.250 42.053 -0.948 1.00 51.42 H new ATOM 415 N VAL A 26 -6.344 40.216 -4.610 1.00 23.24 N ATOM 416 CA VAL A 26 -6.410 41.641 -4.909 1.00 15.21 C ATOM 417 C VAL A 26 -7.470 41.932 -5.966 1.00 20.21 C ATOM 418 O VAL A 26 -8.213 42.902 -5.824 1.00 22.24 O ATOM 419 CB VAL A 26 -5.052 42.176 -5.399 1.00 42.10 C ATOM 420 CG1 VAL A 26 -5.113 43.682 -5.605 1.00 34.10 C ATOM 421 CG2 VAL A 26 -3.949 41.809 -4.417 1.00 75.43 C ATOM 0 H VAL A 26 -5.467 39.769 -4.877 1.00 23.24 H new ATOM 0 HA VAL A 26 -6.677 42.147 -3.981 1.00 15.21 H new ATOM 0 HB VAL A 26 -4.824 41.711 -6.358 1.00 42.10 H new ATOM 0 HG11 VAL A 26 -4.144 44.041 -5.951 1.00 34.10 H new ATOM 0 HG12 VAL A 26 -5.874 43.917 -6.349 1.00 34.10 H new ATOM 0 HG13 VAL A 26 -5.365 44.168 -4.662 1.00 34.10 H new ATOM 0 HG21 VAL A 26 -2.996 42.195 -4.779 1.00 75.43 H new ATOM 0 HG22 VAL A 26 -4.170 42.244 -3.442 1.00 75.43 H new ATOM 0 HG23 VAL A 26 -3.890 40.725 -4.325 1.00 75.43 H new HETATM 431 N NH2 A 27 -7.517 41.095 -6.992 1.00 30.31 N TER 434 NH2 A 27