USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=3 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 HE2:sc= 0.26 K(o=0.26,f=-0.93) USER MOD Single : A 12 GLN : amide:sc= -0.0185 X(o=-0.019,f=-0.019) 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 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN : amide:sc=-0.000643 X(o=-0.00064,f=0.16) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 3.138 6.711 -7.135 1.00 25.42 C HETATM 2 O ACE A 1 3.775 6.409 -6.125 1.00 13.02 O HETATM 3 CH3 ACE A 1 2.786 5.706 -8.177 1.00 72.30 C HETATM 0 H1 ACE A 1 1.702 5.650 -8.277 1.00 72.30 H new HETATM 0 H2 ACE A 1 3.223 6.002 -9.131 1.00 72.30 H new HETATM 0 H3 ACE A 1 3.175 4.730 -7.887 1.00 72.30 H new ATOM 7 N LYS A 2 2.716 7.946 -7.380 1.00 54.10 N ATOM 8 CA LYS A 2 2.979 9.043 -6.456 1.00 61.02 C ATOM 9 C LYS A 2 4.478 9.295 -6.324 1.00 33.11 C ATOM 10 O LYS A 2 5.038 9.200 -5.232 1.00 4.20 O ATOM 11 CB LYS A 2 2.380 8.735 -5.082 1.00 73.12 C ATOM 12 CG LYS A 2 0.949 8.228 -5.143 1.00 22.25 C ATOM 13 CD LYS A 2 0.290 8.254 -3.774 1.00 21.04 C ATOM 14 CE LYS A 2 -0.923 9.171 -3.757 1.00 11.23 C ATOM 15 NZ LYS A 2 -1.571 9.209 -2.417 1.00 35.44 N ATOM 0 H LYS A 2 2.190 8.213 -8.212 1.00 54.10 H new ATOM 0 HA LYS A 2 2.511 9.942 -6.856 1.00 61.02 H new ATOM 0 HB2 LYS A 2 3.000 7.990 -4.583 1.00 73.12 H new ATOM 0 HB3 LYS A 2 2.412 9.637 -4.471 1.00 73.12 H new ATOM 0 HG2 LYS A 2 0.374 8.841 -5.837 1.00 22.25 H new ATOM 0 HG3 LYS A 2 0.939 7.210 -5.534 1.00 22.25 H new ATOM 0 HD2 LYS A 2 -0.012 7.244 -3.495 1.00 21.04 H new ATOM 0 HD3 LYS A 2 1.011 8.589 -3.028 1.00 21.04 H new ATOM 0 HE2 LYS A 2 -0.621 10.178 -4.043 1.00 11.23 H new ATOM 0 HE3 LYS A 2 -1.645 8.832 -4.500 1.00 11.23 H new ATOM 0 HZ1 LYS A 2 -2.393 9.845 -2.447 1.00 35.44 H new ATOM 0 HZ2 LYS A 2 -1.883 8.252 -2.155 1.00 35.44 H new ATOM 0 HZ3 LYS A 2 -0.890 9.557 -1.712 1.00 35.44 H new ATOM 29 N ARG A 3 5.120 9.617 -7.442 1.00 11.11 N ATOM 30 CA ARG A 3 6.553 9.883 -7.450 1.00 24.10 C ATOM 31 C ARG A 3 6.829 11.379 -7.337 1.00 4.41 C ATOM 32 O ARG A 3 7.936 11.839 -7.619 1.00 4.23 O ATOM 33 CB ARG A 3 7.189 9.331 -8.728 1.00 13.44 C ATOM 34 CG ARG A 3 8.616 8.846 -8.537 1.00 63.43 C ATOM 35 CD ARG A 3 9.625 9.902 -8.960 1.00 62.24 C ATOM 36 NE ARG A 3 10.903 9.313 -9.352 1.00 30.45 N ATOM 37 CZ ARG A 3 11.120 8.747 -10.534 1.00 22.14 C ATOM 38 NH1 ARG A 3 10.150 8.695 -11.436 1.00 32.44 N ATOM 39 NH2 ARG A 3 12.310 8.232 -10.816 1.00 4.53 N ATOM 0 H ARG A 3 4.670 9.700 -8.354 1.00 11.11 H new ATOM 0 HA ARG A 3 6.994 9.384 -6.588 1.00 24.10 H new ATOM 0 HB2 ARG A 3 6.581 8.506 -9.100 1.00 13.44 H new ATOM 0 HB3 ARG A 3 7.177 10.106 -9.494 1.00 13.44 H new ATOM 0 HG2 ARG A 3 8.776 8.587 -7.490 1.00 63.43 H new ATOM 0 HG3 ARG A 3 8.773 7.937 -9.118 1.00 63.43 H new ATOM 0 HD2 ARG A 3 9.220 10.477 -9.793 1.00 62.24 H new ATOM 0 HD3 ARG A 3 9.785 10.600 -8.138 1.00 62.24 H new ATOM 0 HE ARG A 3 11.671 9.338 -8.681 1.00 30.45 H new ATOM 0 HH11 ARG A 3 9.234 9.090 -11.223 1.00 32.44 H new ATOM 0 HH12 ARG A 3 10.320 8.260 -12.343 1.00 32.44 H new ATOM 0 HH21 ARG A 3 13.059 8.270 -10.125 1.00 4.53 H new ATOM 0 HH22 ARG A 3 12.476 7.798 -11.724 1.00 4.53 H new ATOM 53 N ILE A 4 5.816 12.133 -6.924 1.00 2.13 N ATOM 54 CA ILE A 4 5.950 13.577 -6.773 1.00 63.31 C ATOM 55 C ILE A 4 5.758 13.998 -5.320 1.00 53.13 C ATOM 56 O ILE A 4 6.252 15.041 -4.895 1.00 25.14 O ATOM 57 CB ILE A 4 4.937 14.331 -7.653 1.00 54.14 C ATOM 58 CG1 ILE A 4 5.167 15.841 -7.555 1.00 73.40 C ATOM 59 CG2 ILE A 4 3.514 13.979 -7.244 1.00 63.21 C ATOM 60 CD1 ILE A 4 5.358 16.511 -8.897 1.00 44.32 C ATOM 0 H ILE A 4 4.893 11.768 -6.688 1.00 2.13 H new ATOM 0 HA ILE A 4 6.959 13.836 -7.093 1.00 63.31 H new ATOM 0 HB ILE A 4 5.082 14.027 -8.690 1.00 54.14 H new ATOM 0 HG12 ILE A 4 4.317 16.298 -7.048 1.00 73.40 H new ATOM 0 HG13 ILE A 4 6.045 16.027 -6.937 1.00 73.40 H new ATOM 0 HG21 ILE A 4 2.809 14.520 -7.876 1.00 63.21 H new ATOM 0 HG22 ILE A 4 3.357 12.907 -7.361 1.00 63.21 H new ATOM 0 HG23 ILE A 4 3.355 14.258 -6.202 1.00 63.21 H new ATOM 0 HD11 ILE A 4 5.516 17.580 -8.751 1.00 44.32 H new ATOM 0 HD12 ILE A 4 6.225 16.081 -9.398 1.00 44.32 H new ATOM 0 HD13 ILE A 4 4.471 16.356 -9.511 1.00 44.32 H new ATOM 72 N GLY A 5 5.036 13.178 -4.562 1.00 72.04 N ATOM 73 CA GLY A 5 4.792 13.482 -3.165 1.00 32.25 C ATOM 74 C GLY A 5 3.574 14.363 -2.967 1.00 22.34 C ATOM 75 O GLY A 5 3.542 15.503 -3.430 1.00 32.12 O ATOM 0 H GLY A 5 4.616 12.309 -4.891 1.00 72.04 H new ATOM 0 HA2 GLY A 5 4.658 12.552 -2.612 1.00 32.25 H new ATOM 0 HA3 GLY A 5 5.667 13.978 -2.746 1.00 32.25 H new ATOM 79 N VAL A 6 2.568 13.833 -2.278 1.00 3.24 N ATOM 80 CA VAL A 6 1.342 14.579 -2.020 1.00 21.21 C ATOM 81 C VAL A 6 1.160 14.838 -0.529 1.00 10.53 C ATOM 82 O VAL A 6 0.440 15.755 -0.131 1.00 64.12 O ATOM 83 CB VAL A 6 0.107 13.830 -2.554 1.00 71.40 C ATOM 84 CG1 VAL A 6 -1.141 14.688 -2.412 1.00 60.31 C ATOM 85 CG2 VAL A 6 0.319 13.418 -4.003 1.00 41.31 C ATOM 0 H VAL A 6 2.578 12.890 -1.889 1.00 3.24 H new ATOM 0 HA VAL A 6 1.435 15.531 -2.543 1.00 21.21 H new ATOM 0 HB VAL A 6 -0.033 12.927 -1.960 1.00 71.40 H new ATOM 0 HG11 VAL A 6 -2.003 14.142 -2.795 1.00 60.31 H new ATOM 0 HG12 VAL A 6 -1.300 14.927 -1.361 1.00 60.31 H new ATOM 0 HG13 VAL A 6 -1.015 15.610 -2.979 1.00 60.31 H new ATOM 0 HG21 VAL A 6 -0.564 12.890 -4.364 1.00 41.31 H new ATOM 0 HG22 VAL A 6 0.486 14.306 -4.613 1.00 41.31 H new ATOM 0 HG23 VAL A 6 1.187 12.763 -4.072 1.00 41.31 H new ATOM 95 N ARG A 7 1.817 14.026 0.292 1.00 20.14 N ATOM 96 CA ARG A 7 1.727 14.167 1.741 1.00 42.14 C ATOM 97 C ARG A 7 2.886 15.002 2.278 1.00 30.44 C ATOM 98 O ARG A 7 3.505 14.649 3.283 1.00 11.34 O ATOM 99 CB ARG A 7 1.722 12.791 2.409 1.00 2.23 C ATOM 100 CG ARG A 7 2.996 11.996 2.175 1.00 30.32 C ATOM 101 CD ARG A 7 2.789 10.516 2.459 1.00 52.12 C ATOM 102 NE ARG A 7 3.973 9.902 3.054 1.00 74.22 N ATOM 103 CZ ARG A 7 4.331 10.073 4.321 1.00 32.15 C ATOM 104 NH1 ARG A 7 3.600 10.835 5.123 1.00 1.22 N ATOM 105 NH2 ARG A 7 5.422 9.480 4.790 1.00 51.34 N ATOM 0 H ARG A 7 2.418 13.263 -0.021 1.00 20.14 H new ATOM 0 HA ARG A 7 0.794 14.679 1.975 1.00 42.14 H new ATOM 0 HB2 ARG A 7 1.575 12.918 3.482 1.00 2.23 H new ATOM 0 HB3 ARG A 7 0.873 12.218 2.036 1.00 2.23 H new ATOM 0 HG2 ARG A 7 3.324 12.127 1.144 1.00 30.32 H new ATOM 0 HG3 ARG A 7 3.790 12.383 2.814 1.00 30.32 H new ATOM 0 HD2 ARG A 7 1.940 10.391 3.131 1.00 52.12 H new ATOM 0 HD3 ARG A 7 2.540 10.000 1.531 1.00 52.12 H new ATOM 0 HE ARG A 7 4.557 9.309 2.464 1.00 74.22 H new ATOM 0 HH11 ARG A 7 2.760 11.292 4.767 1.00 1.22 H new ATOM 0 HH12 ARG A 7 3.877 10.965 6.096 1.00 1.22 H new ATOM 0 HH21 ARG A 7 5.987 8.892 4.177 1.00 51.34 H new ATOM 0 HH22 ARG A 7 5.696 9.612 5.764 1.00 51.34 H new ATOM 119 N LEU A 8 3.174 16.108 1.603 1.00 45.41 N ATOM 120 CA LEU A 8 4.259 16.994 2.012 1.00 24.41 C ATOM 121 C LEU A 8 3.967 17.622 3.371 1.00 73.31 C ATOM 122 O LEU A 8 2.822 17.684 3.820 1.00 51.23 O ATOM 123 CB LEU A 8 4.472 18.089 0.966 1.00 0.41 C ATOM 124 CG LEU A 8 5.339 17.711 -0.235 1.00 41.43 C ATOM 125 CD1 LEU A 8 6.760 17.402 0.209 1.00 63.35 C ATOM 126 CD2 LEU A 8 4.738 16.524 -0.974 1.00 45.31 C ATOM 0 H LEU A 8 2.672 16.414 0.770 1.00 45.41 H new ATOM 0 HA LEU A 8 5.168 16.399 2.096 1.00 24.41 H new ATOM 0 HB2 LEU A 8 3.496 18.407 0.598 1.00 0.41 H new ATOM 0 HB3 LEU A 8 4.924 18.950 1.458 1.00 0.41 H new ATOM 0 HG LEU A 8 5.371 18.560 -0.918 1.00 41.43 H new ATOM 0 HD11 LEU A 8 7.363 17.135 -0.659 1.00 63.35 H new ATOM 0 HD12 LEU A 8 7.189 18.280 0.692 1.00 63.35 H new ATOM 0 HD13 LEU A 8 6.748 16.570 0.913 1.00 63.35 H new ATOM 0 HD21 LEU A 8 5.368 16.269 -1.826 1.00 45.31 H new ATOM 0 HD22 LEU A 8 4.675 15.670 -0.300 1.00 45.31 H new ATOM 0 HD23 LEU A 8 3.739 16.782 -1.326 1.00 45.31 H new ATOM 138 N PRO A 9 5.025 18.101 4.042 1.00 74.30 N ATOM 139 CA PRO A 9 4.906 18.735 5.358 1.00 0.41 C ATOM 140 C PRO A 9 4.213 20.092 5.287 1.00 21.22 C ATOM 141 O PRO A 9 3.745 20.506 4.228 1.00 74.13 O ATOM 142 CB PRO A 9 6.361 18.901 5.804 1.00 31.25 C ATOM 143 CG PRO A 9 7.142 18.952 4.537 1.00 4.22 C ATOM 144 CD PRO A 9 6.418 18.060 3.567 1.00 10.14 C ATOM 0 HA PRO A 9 4.300 18.142 6.043 1.00 0.41 H new ATOM 0 HB2 PRO A 9 6.495 19.811 6.388 1.00 31.25 H new ATOM 0 HB3 PRO A 9 6.680 18.069 6.432 1.00 31.25 H new ATOM 0 HG2 PRO A 9 7.204 19.972 4.158 1.00 4.22 H new ATOM 0 HG3 PRO A 9 8.164 18.608 4.695 1.00 4.22 H new ATOM 0 HD2 PRO A 9 6.505 18.425 2.544 1.00 10.14 H new ATOM 0 HD3 PRO A 9 6.817 17.046 3.579 1.00 10.14 H new ATOM 152 N GLY A 10 4.152 20.780 6.423 1.00 0.31 N ATOM 153 CA GLY A 10 3.515 22.083 6.467 1.00 14.34 C ATOM 154 C GLY A 10 4.450 23.201 6.049 1.00 75.45 C ATOM 155 O GLY A 10 4.010 24.317 5.773 1.00 52.33 O ATOM 0 H GLY A 10 4.532 20.458 7.313 1.00 0.31 H new ATOM 0 HA2 GLY A 10 2.643 22.080 5.813 1.00 14.34 H new ATOM 0 HA3 GLY A 10 3.155 22.274 7.478 1.00 14.34 H new ATOM 159 N HIS A 11 5.744 22.901 6.002 1.00 12.10 N ATOM 160 CA HIS A 11 6.744 23.890 5.615 1.00 71.32 C ATOM 161 C HIS A 11 6.734 24.110 4.105 1.00 20.21 C ATOM 162 O HIS A 11 7.178 25.149 3.618 1.00 63.12 O ATOM 163 CB HIS A 11 8.134 23.444 6.068 1.00 64.11 C ATOM 164 CG HIS A 11 9.019 24.577 6.489 1.00 32.24 C ATOM 165 ND1 HIS A 11 9.175 25.727 5.745 1.00 71.11 N ATOM 166 CD2 HIS A 11 9.796 24.732 7.587 1.00 53.42 C ATOM 167 CE1 HIS A 11 10.011 26.540 6.365 1.00 11.23 C ATOM 168 NE2 HIS A 11 10.402 25.960 7.486 1.00 52.51 N ATOM 0 H HIS A 11 6.125 21.982 6.227 1.00 12.10 H new ATOM 0 HA HIS A 11 6.496 24.832 6.103 1.00 71.32 H new ATOM 0 HB2 HIS A 11 8.030 22.747 6.899 1.00 64.11 H new ATOM 0 HB3 HIS A 11 8.615 22.901 5.255 1.00 64.11 H new ATOM 0 HD1 HIS A 11 8.716 25.920 4.855 1.00 71.11 H new ATOM 0 HD2 HIS A 11 9.917 24.022 8.392 1.00 53.42 H new ATOM 0 HE1 HIS A 11 10.322 27.513 6.015 1.00 11.23 H new ATOM 176 N GLN A 12 6.225 23.125 3.372 1.00 44.04 N ATOM 177 CA GLN A 12 6.160 23.212 1.918 1.00 72.44 C ATOM 178 C GLN A 12 4.740 23.523 1.454 1.00 5.13 C ATOM 179 O GLN A 12 4.539 24.139 0.408 1.00 75.05 O ATOM 180 CB GLN A 12 6.640 21.904 1.285 1.00 31.05 C ATOM 181 CG GLN A 12 8.010 22.009 0.636 1.00 42.40 C ATOM 182 CD GLN A 12 8.452 20.710 -0.008 1.00 3.10 C ATOM 183 OE1 GLN A 12 7.936 20.315 -1.054 1.00 1.12 O ATOM 184 NE2 GLN A 12 9.413 20.037 0.615 1.00 42.45 N ATOM 0 H GLN A 12 5.852 22.259 3.760 1.00 44.04 H new ATOM 0 HA GLN A 12 6.814 24.024 1.599 1.00 72.44 H new ATOM 0 HB2 GLN A 12 6.668 21.129 2.051 1.00 31.05 H new ATOM 0 HB3 GLN A 12 5.916 21.586 0.535 1.00 31.05 H new ATOM 0 HG2 GLN A 12 7.991 22.796 -0.118 1.00 42.40 H new ATOM 0 HG3 GLN A 12 8.742 22.305 1.387 1.00 42.40 H new ATOM 0 HE21 GLN A 12 9.812 20.401 1.480 1.00 42.45 H new ATOM 0 HE22 GLN A 12 9.751 19.156 0.228 1.00 42.45 H new ATOM 193 N LYS A 13 3.759 23.093 2.240 1.00 2.23 N ATOM 194 CA LYS A 13 2.358 23.326 1.912 1.00 12.33 C ATOM 195 C LYS A 13 2.011 24.807 2.028 1.00 51.20 C ATOM 196 O LYS A 13 1.285 25.351 1.196 1.00 73.02 O ATOM 197 CB LYS A 13 1.453 22.506 2.835 1.00 5.22 C ATOM 198 CG LYS A 13 0.566 21.519 2.097 1.00 22.21 C ATOM 199 CD LYS A 13 -0.413 20.838 3.038 1.00 32.41 C ATOM 200 CE LYS A 13 -1.530 21.781 3.459 1.00 64.10 C ATOM 201 NZ LYS A 13 -1.574 21.964 4.936 1.00 4.12 N ATOM 0 H LYS A 13 3.909 22.581 3.109 1.00 2.23 H new ATOM 0 HA LYS A 13 2.195 23.012 0.881 1.00 12.33 H new ATOM 0 HB2 LYS A 13 2.073 21.962 3.548 1.00 5.22 H new ATOM 0 HB3 LYS A 13 0.825 23.185 3.412 1.00 5.22 H new ATOM 0 HG2 LYS A 13 0.016 22.039 1.312 1.00 22.21 H new ATOM 0 HG3 LYS A 13 1.185 20.767 1.608 1.00 22.21 H new ATOM 0 HD2 LYS A 13 -0.840 19.962 2.549 1.00 32.41 H new ATOM 0 HD3 LYS A 13 0.117 20.483 3.922 1.00 32.41 H new ATOM 0 HE2 LYS A 13 -1.389 22.749 2.977 1.00 64.10 H new ATOM 0 HE3 LYS A 13 -2.486 21.389 3.113 1.00 64.10 H new ATOM 0 HZ1 LYS A 13 -2.348 22.613 5.182 1.00 4.12 H new ATOM 0 HZ2 LYS A 13 -1.734 21.045 5.395 1.00 4.12 H new ATOM 0 HZ3 LYS A 13 -0.671 22.362 5.264 1.00 4.12 H new ATOM 215 N ARG A 14 2.536 25.454 3.064 1.00 53.15 N ATOM 216 CA ARG A 14 2.281 26.872 3.287 1.00 4.11 C ATOM 217 C ARG A 14 2.744 27.702 2.093 1.00 12.22 C ATOM 218 O ARG A 14 2.277 28.822 1.885 1.00 13.45 O ATOM 219 CB ARG A 14 2.991 27.345 4.557 1.00 45.53 C ATOM 220 CG ARG A 14 4.506 27.240 4.483 1.00 50.34 C ATOM 221 CD ARG A 14 5.180 28.234 5.417 1.00 73.55 C ATOM 222 NE ARG A 14 6.018 29.185 4.692 1.00 71.34 N ATOM 223 CZ ARG A 14 6.775 30.100 5.287 1.00 74.12 C ATOM 224 NH1 ARG A 14 6.798 30.187 6.610 1.00 63.04 N ATOM 225 NH2 ARG A 14 7.510 30.930 4.559 1.00 41.25 N ATOM 0 H ARG A 14 3.140 25.019 3.761 1.00 53.15 H new ATOM 0 HA ARG A 14 1.206 27.008 3.407 1.00 4.11 H new ATOM 0 HB2 ARG A 14 2.716 28.382 4.752 1.00 45.53 H new ATOM 0 HB3 ARG A 14 2.635 26.756 5.403 1.00 45.53 H new ATOM 0 HG2 ARG A 14 4.815 26.228 4.743 1.00 50.34 H new ATOM 0 HG3 ARG A 14 4.835 27.420 3.460 1.00 50.34 H new ATOM 0 HD2 ARG A 14 4.420 28.776 5.979 1.00 73.55 H new ATOM 0 HD3 ARG A 14 5.789 27.694 6.143 1.00 73.55 H new ATOM 0 HE ARG A 14 6.022 29.144 3.673 1.00 71.34 H new ATOM 0 HH11 ARG A 14 6.234 29.550 7.173 1.00 63.04 H new ATOM 0 HH12 ARG A 14 7.380 30.890 7.065 1.00 63.04 H new ATOM 0 HH21 ARG A 14 7.494 30.866 3.541 1.00 41.25 H new ATOM 0 HH22 ARG A 14 8.091 31.632 5.017 1.00 41.25 H new ATOM 239 N ILE A 15 3.664 27.145 1.313 1.00 51.31 N ATOM 240 CA ILE A 15 4.189 27.834 0.140 1.00 34.12 C ATOM 241 C ILE A 15 3.180 27.819 -1.003 1.00 54.22 C ATOM 242 O ILE A 15 2.728 28.869 -1.459 1.00 54.01 O ATOM 243 CB ILE A 15 5.505 27.198 -0.344 1.00 2.13 C ATOM 244 CG1 ILE A 15 6.559 27.249 0.764 1.00 30.14 C ATOM 245 CG2 ILE A 15 6.008 27.907 -1.593 1.00 33.41 C ATOM 246 CD1 ILE A 15 7.804 26.449 0.452 1.00 71.44 C ATOM 0 H ILE A 15 4.061 26.219 1.472 1.00 51.31 H new ATOM 0 HA ILE A 15 4.381 28.864 0.439 1.00 34.12 H new ATOM 0 HB ILE A 15 5.317 26.154 -0.593 1.00 2.13 H new ATOM 0 HG12 ILE A 15 6.839 28.288 0.940 1.00 30.14 H new ATOM 0 HG13 ILE A 15 6.120 26.876 1.689 1.00 30.14 H new ATOM 0 HG21 ILE A 15 6.939 27.446 -1.923 1.00 33.41 H new ATOM 0 HG22 ILE A 15 5.262 27.825 -2.384 1.00 33.41 H new ATOM 0 HG23 ILE A 15 6.184 28.959 -1.368 1.00 33.41 H new ATOM 0 HD11 ILE A 15 8.507 26.531 1.281 1.00 71.44 H new ATOM 0 HD12 ILE A 15 7.537 25.403 0.305 1.00 71.44 H new ATOM 0 HD13 ILE A 15 8.267 26.836 -0.456 1.00 71.44 H new ATOM 258 N ALA A 16 2.830 26.622 -1.461 1.00 34.43 N ATOM 259 CA ALA A 16 1.871 26.470 -2.548 1.00 71.52 C ATOM 260 C ALA A 16 0.555 27.166 -2.221 1.00 54.50 C ATOM 261 O ALA A 16 -0.129 27.673 -3.111 1.00 60.42 O ATOM 262 CB ALA A 16 1.632 24.995 -2.839 1.00 12.33 C ATOM 0 H ALA A 16 3.196 25.743 -1.096 1.00 34.43 H new ATOM 0 HA ALA A 16 2.290 26.942 -3.437 1.00 71.52 H new ATOM 0 HB1 ALA A 16 0.914 24.896 -3.653 1.00 12.33 H new ATOM 0 HB2 ALA A 16 2.572 24.524 -3.126 1.00 12.33 H new ATOM 0 HB3 ALA A 16 1.239 24.507 -1.947 1.00 12.33 H new ATOM 268 N TYR A 17 0.205 27.188 -0.940 1.00 11.42 N ATOM 269 CA TYR A 17 -1.032 27.821 -0.496 1.00 23.32 C ATOM 270 C TYR A 17 -0.871 29.336 -0.418 1.00 33.11 C ATOM 271 O TYR A 17 -1.846 30.081 -0.518 1.00 72.43 O ATOM 272 CB TYR A 17 -1.449 27.270 0.869 1.00 53.03 C ATOM 273 CG TYR A 17 -2.613 28.009 1.489 1.00 35.23 C ATOM 274 CD1 TYR A 17 -2.551 28.469 2.799 1.00 44.21 C ATOM 275 CD2 TYR A 17 -3.776 28.246 0.767 1.00 73.31 C ATOM 276 CE1 TYR A 17 -3.612 29.144 3.371 1.00 41.15 C ATOM 277 CE2 TYR A 17 -4.842 28.921 1.330 1.00 42.02 C ATOM 278 CZ TYR A 17 -4.755 29.368 2.632 1.00 70.02 C ATOM 279 OH TYR A 17 -5.815 30.040 3.197 1.00 62.23 O ATOM 0 H TYR A 17 0.760 26.775 -0.190 1.00 11.42 H new ATOM 0 HA TYR A 17 -1.809 27.594 -1.225 1.00 23.32 H new ATOM 0 HB2 TYR A 17 -1.713 26.218 0.762 1.00 53.03 H new ATOM 0 HB3 TYR A 17 -0.597 27.317 1.547 1.00 53.03 H new ATOM 0 HD1 TYR A 17 -1.657 28.296 3.380 1.00 44.21 H new ATOM 0 HD2 TYR A 17 -3.848 27.896 -0.252 1.00 73.31 H new ATOM 0 HE1 TYR A 17 -3.547 29.494 4.391 1.00 41.15 H new ATOM 0 HE2 TYR A 17 -5.738 29.098 0.754 1.00 42.02 H new ATOM 0 HH TYR A 17 -6.541 30.115 2.543 1.00 62.23 H new ATOM 289 N SER A 18 0.367 29.785 -0.239 1.00 31.13 N ATOM 290 CA SER A 18 0.657 31.211 -0.144 1.00 33.21 C ATOM 291 C SER A 18 0.848 31.820 -1.530 1.00 34.32 C ATOM 292 O SER A 18 0.576 33.002 -1.744 1.00 72.23 O ATOM 293 CB SER A 18 1.909 31.443 0.704 1.00 15.14 C ATOM 294 OG SER A 18 2.444 32.735 0.479 1.00 4.54 O ATOM 0 H SER A 18 1.185 29.182 -0.157 1.00 31.13 H new ATOM 0 HA SER A 18 -0.193 31.698 0.334 1.00 33.21 H new ATOM 0 HB2 SER A 18 1.664 31.326 1.760 1.00 15.14 H new ATOM 0 HB3 SER A 18 2.659 30.689 0.465 1.00 15.14 H new ATOM 0 HG SER A 18 3.242 32.860 1.033 1.00 4.54 H new ATOM 300 N LEU A 19 1.317 31.004 -2.468 1.00 12.24 N ATOM 301 CA LEU A 19 1.545 31.461 -3.834 1.00 71.32 C ATOM 302 C LEU A 19 0.224 31.651 -4.572 1.00 73.34 C ATOM 303 O LEU A 19 0.130 32.450 -5.505 1.00 5.32 O ATOM 304 CB LEU A 19 2.424 30.460 -4.587 1.00 54.31 C ATOM 305 CG LEU A 19 1.695 29.512 -5.540 1.00 24.51 C ATOM 306 CD1 LEU A 19 1.512 30.161 -6.903 1.00 34.12 C ATOM 307 CD2 LEU A 19 2.456 28.200 -5.670 1.00 75.34 C ATOM 0 H LEU A 19 1.547 30.023 -2.307 1.00 12.24 H new ATOM 0 HA LEU A 19 2.056 32.423 -3.789 1.00 71.32 H new ATOM 0 HB2 LEU A 19 3.167 31.017 -5.158 1.00 54.31 H new ATOM 0 HB3 LEU A 19 2.967 29.861 -3.856 1.00 54.31 H new ATOM 0 HG LEU A 19 0.709 29.299 -5.127 1.00 24.51 H new ATOM 0 HD11 LEU A 19 0.991 29.471 -7.567 1.00 34.12 H new ATOM 0 HD12 LEU A 19 0.926 31.074 -6.796 1.00 34.12 H new ATOM 0 HD13 LEU A 19 2.488 30.404 -7.324 1.00 34.12 H new ATOM 0 HD21 LEU A 19 1.924 27.537 -6.352 1.00 75.34 H new ATOM 0 HD22 LEU A 19 3.455 28.396 -6.060 1.00 75.34 H new ATOM 0 HD23 LEU A 19 2.535 27.727 -4.691 1.00 75.34 H new ATOM 319 N LEU A 20 -0.796 30.913 -4.148 1.00 73.25 N ATOM 320 CA LEU A 20 -2.114 31.001 -4.768 1.00 12.34 C ATOM 321 C LEU A 20 -2.946 32.104 -4.121 1.00 55.24 C ATOM 322 O LEU A 20 -3.858 32.652 -4.740 1.00 60.43 O ATOM 323 CB LEU A 20 -2.844 29.662 -4.653 1.00 13.01 C ATOM 324 CG LEU A 20 -3.800 29.318 -5.796 1.00 41.31 C ATOM 325 CD1 LEU A 20 -3.022 28.901 -7.035 1.00 13.33 C ATOM 326 CD2 LEU A 20 -4.763 28.219 -5.374 1.00 33.24 C ATOM 0 H LEU A 20 -0.736 30.247 -3.378 1.00 73.25 H new ATOM 0 HA LEU A 20 -1.978 31.244 -5.822 1.00 12.34 H new ATOM 0 HB2 LEU A 20 -2.099 28.870 -4.579 1.00 13.01 H new ATOM 0 HB3 LEU A 20 -3.408 29.658 -3.720 1.00 13.01 H new ATOM 0 HG LEU A 20 -4.381 30.208 -6.039 1.00 41.31 H new ATOM 0 HD11 LEU A 20 -3.719 28.660 -7.838 1.00 13.33 H new ATOM 0 HD12 LEU A 20 -2.374 29.719 -7.350 1.00 13.33 H new ATOM 0 HD13 LEU A 20 -2.415 28.025 -6.806 1.00 13.33 H new ATOM 0 HD21 LEU A 20 -5.435 27.988 -6.200 1.00 33.24 H new ATOM 0 HD22 LEU A 20 -4.200 27.326 -5.103 1.00 33.24 H new ATOM 0 HD23 LEU A 20 -5.345 28.555 -4.516 1.00 33.24 H new ATOM 338 N GLY A 21 -2.625 32.427 -2.872 1.00 65.13 N ATOM 339 CA GLY A 21 -3.351 33.465 -2.164 1.00 25.43 C ATOM 340 C GLY A 21 -2.920 34.858 -2.576 1.00 0.30 C ATOM 341 O GLY A 21 -3.644 35.830 -2.356 1.00 4.42 O ATOM 0 H GLY A 21 -1.875 31.988 -2.338 1.00 65.13 H new ATOM 0 HA2 GLY A 21 -4.419 33.349 -2.350 1.00 25.43 H new ATOM 0 HA3 GLY A 21 -3.199 33.343 -1.092 1.00 25.43 H new ATOM 345 N LEU A 22 -1.738 34.958 -3.174 1.00 71.33 N ATOM 346 CA LEU A 22 -1.211 36.244 -3.617 1.00 64.32 C ATOM 347 C LEU A 22 -1.307 36.379 -5.134 1.00 23.45 C ATOM 348 O LEU A 22 -1.552 37.466 -5.657 1.00 22.30 O ATOM 349 CB LEU A 22 0.244 36.402 -3.171 1.00 31.31 C ATOM 350 CG LEU A 22 0.638 37.781 -2.642 1.00 14.15 C ATOM 351 CD1 LEU A 22 1.276 37.663 -1.266 1.00 74.01 C ATOM 352 CD2 LEU A 22 1.582 38.475 -3.612 1.00 3.11 C ATOM 0 H LEU A 22 -1.126 34.164 -3.363 1.00 71.33 H new ATOM 0 HA LEU A 22 -1.812 37.031 -3.162 1.00 64.32 H new ATOM 0 HB2 LEU A 22 0.447 35.665 -2.394 1.00 31.31 H new ATOM 0 HB3 LEU A 22 0.890 36.161 -4.015 1.00 31.31 H new ATOM 0 HG LEU A 22 -0.265 38.385 -2.551 1.00 14.15 H new ATOM 0 HD11 LEU A 22 1.550 38.655 -0.906 1.00 74.01 H new ATOM 0 HD12 LEU A 22 0.567 37.208 -0.574 1.00 74.01 H new ATOM 0 HD13 LEU A 22 2.169 37.041 -1.331 1.00 74.01 H new ATOM 0 HD21 LEU A 22 1.852 39.455 -3.219 1.00 3.11 H new ATOM 0 HD22 LEU A 22 2.483 37.874 -3.736 1.00 3.11 H new ATOM 0 HD23 LEU A 22 1.089 38.594 -4.577 1.00 3.11 H new ATOM 364 N LYS A 23 -1.114 35.266 -5.835 1.00 0.44 N ATOM 365 CA LYS A 23 -1.182 35.258 -7.291 1.00 51.00 C ATOM 366 C LYS A 23 -2.629 35.320 -7.768 1.00 75.14 C ATOM 367 O LYS A 23 -2.897 35.616 -8.933 1.00 63.12 O ATOM 368 CB LYS A 23 -0.504 34.004 -7.847 1.00 22.34 C ATOM 369 CG LYS A 23 -0.199 34.085 -9.332 1.00 64.33 C ATOM 370 CD LYS A 23 0.924 35.068 -9.618 1.00 64.41 C ATOM 371 CE LYS A 23 2.243 34.595 -9.025 1.00 12.54 C ATOM 372 NZ LYS A 23 3.404 34.984 -9.873 1.00 34.22 N ATOM 0 H LYS A 23 -0.909 34.358 -5.418 1.00 0.44 H new ATOM 0 HA LYS A 23 -0.658 36.140 -7.659 1.00 51.00 H new ATOM 0 HB2 LYS A 23 0.425 33.832 -7.303 1.00 22.34 H new ATOM 0 HB3 LYS A 23 -1.146 33.142 -7.663 1.00 22.34 H new ATOM 0 HG2 LYS A 23 0.078 33.098 -9.702 1.00 64.33 H new ATOM 0 HG3 LYS A 23 -1.096 34.388 -9.872 1.00 64.33 H new ATOM 0 HD2 LYS A 23 1.033 35.195 -10.695 1.00 64.41 H new ATOM 0 HD3 LYS A 23 0.668 36.044 -9.206 1.00 64.41 H new ATOM 0 HE2 LYS A 23 2.365 35.017 -8.027 1.00 12.54 H new ATOM 0 HE3 LYS A 23 2.223 33.511 -8.912 1.00 12.54 H new ATOM 0 HZ1 LYS A 23 4.284 34.643 -9.435 1.00 34.22 H new ATOM 0 HZ2 LYS A 23 3.301 34.561 -10.817 1.00 34.22 H new ATOM 0 HZ3 LYS A 23 3.439 36.020 -9.960 1.00 34.22 H new ATOM 386 N ASP A 24 -3.559 35.040 -6.862 1.00 11.24 N ATOM 387 CA ASP A 24 -4.980 35.067 -7.190 1.00 23.43 C ATOM 388 C ASP A 24 -5.654 36.294 -6.586 1.00 12.43 C ATOM 389 O ASP A 24 -6.671 36.767 -7.092 1.00 74.11 O ATOM 390 CB ASP A 24 -5.665 33.794 -6.688 1.00 44.40 C ATOM 391 CG ASP A 24 -6.907 33.452 -7.487 1.00 65.22 C ATOM 392 OD1 ASP A 24 -6.852 33.531 -8.733 1.00 24.34 O ATOM 393 OD2 ASP A 24 -7.933 33.104 -6.867 1.00 51.04 O ATOM 0 H ASP A 24 -3.355 34.792 -5.894 1.00 11.24 H new ATOM 0 HA ASP A 24 -5.077 35.119 -8.274 1.00 23.43 H new ATOM 0 HB2 ASP A 24 -4.963 32.962 -6.740 1.00 44.40 H new ATOM 0 HB3 ASP A 24 -5.934 33.919 -5.639 1.00 44.40 H new ATOM 398 N GLN A 25 -5.081 36.804 -5.500 1.00 41.44 N ATOM 399 CA GLN A 25 -5.628 37.976 -4.827 1.00 33.12 C ATOM 400 C GLN A 25 -4.891 39.242 -5.251 1.00 73.12 C ATOM 401 O GLN A 25 -4.898 40.245 -4.538 1.00 11.30 O ATOM 402 CB GLN A 25 -5.541 37.805 -3.309 1.00 41.12 C ATOM 403 CG GLN A 25 -6.625 38.553 -2.549 1.00 64.24 C ATOM 404 CD GLN A 25 -6.060 39.569 -1.577 1.00 1.42 C ATOM 405 OE1 GLN A 25 -5.811 40.720 -1.938 1.00 72.03 O ATOM 406 NE2 GLN A 25 -5.854 39.149 -0.334 1.00 12.40 N ATOM 0 H GLN A 25 -4.239 36.424 -5.068 1.00 41.44 H new ATOM 0 HA GLN A 25 -6.675 38.074 -5.116 1.00 33.12 H new ATOM 0 HB2 GLN A 25 -5.605 36.744 -3.067 1.00 41.12 H new ATOM 0 HB3 GLN A 25 -4.565 38.151 -2.968 1.00 41.12 H new ATOM 0 HG2 GLN A 25 -7.278 39.060 -3.260 1.00 64.24 H new ATOM 0 HG3 GLN A 25 -7.241 37.838 -2.004 1.00 64.24 H new ATOM 0 HE21 GLN A 25 -6.074 38.187 -0.078 1.00 12.40 H new ATOM 0 HE22 GLN A 25 -5.475 39.789 0.364 1.00 12.40 H new ATOM 415 N VAL A 26 -4.255 39.188 -6.417 1.00 75.13 N ATOM 416 CA VAL A 26 -3.514 40.330 -6.937 1.00 40.44 C ATOM 417 C VAL A 26 -3.549 40.361 -8.461 1.00 62.43 C ATOM 418 O VAL A 26 -2.751 39.672 -9.096 1.00 1.41 O ATOM 419 CB VAL A 26 -2.047 40.308 -6.469 1.00 20.13 C ATOM 420 CG1 VAL A 26 -1.299 41.522 -6.998 1.00 25.13 C ATOM 421 CG2 VAL A 26 -1.974 40.246 -4.950 1.00 51.25 C ATOM 0 H VAL A 26 -4.238 38.365 -7.019 1.00 75.13 H new ATOM 0 HA VAL A 26 -3.999 41.225 -6.547 1.00 40.44 H new ATOM 0 HB VAL A 26 -1.569 39.414 -6.870 1.00 20.13 H new ATOM 0 HG11 VAL A 26 -0.264 41.489 -6.657 1.00 25.13 H new ATOM 0 HG12 VAL A 26 -1.322 41.517 -8.088 1.00 25.13 H new ATOM 0 HG13 VAL A 26 -1.774 42.431 -6.629 1.00 25.13 H new ATOM 0 HG21 VAL A 26 -0.930 40.231 -4.636 1.00 51.25 H new ATOM 0 HG22 VAL A 26 -2.468 41.120 -4.526 1.00 51.25 H new ATOM 0 HG23 VAL A 26 -2.471 39.342 -4.598 1.00 51.25 H new HETATM 431 N NH2 A 27 -4.462 41.149 -9.010 1.00 22.04 N TER 434 NH2 A 27