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= -0.83 K(o=-0.83,f=-2.2) USER MOD Single : A 12 GLN : amide:sc= -0.0764 K(o=-0.076,f=-1.2!) 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 11:sc= -0.363 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 GLN : amide:sc=-0.00465 X(o=-0.0047,f=-0.12) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -4.672 9.123 2.329 1.00 44.13 C HETATM 2 O ACE A 1 -5.084 9.911 1.477 1.00 62.31 O HETATM 3 CH3 ACE A 1 -5.558 8.105 2.959 1.00 21.25 C HETATM 0 H1 ACE A 1 -5.168 7.108 2.756 1.00 21.25 H new HETATM 0 H2 ACE A 1 -5.593 8.269 4.036 1.00 21.25 H new HETATM 0 H3 ACE A 1 -6.563 8.192 2.546 1.00 21.25 H new ATOM 7 N LYS A 2 -3.413 9.113 2.755 1.00 51.42 N ATOM 8 CA LYS A 2 -2.421 10.047 2.234 1.00 34.22 C ATOM 9 C LYS A 2 -1.354 9.313 1.428 1.00 11.23 C ATOM 10 O LYS A 2 -0.158 9.472 1.675 1.00 34.52 O ATOM 11 CB LYS A 2 -1.767 10.820 3.381 1.00 14.53 C ATOM 12 CG LYS A 2 -1.194 12.162 2.961 1.00 42.54 C ATOM 13 CD LYS A 2 -1.017 13.091 4.150 1.00 21.14 C ATOM 14 CE LYS A 2 0.400 13.028 4.701 1.00 74.12 C ATOM 15 NZ LYS A 2 0.430 13.216 6.178 1.00 74.42 N ATOM 0 H LYS A 2 -3.055 8.468 3.460 1.00 51.42 H new ATOM 0 HA LYS A 2 -2.930 10.750 1.575 1.00 34.22 H new ATOM 0 HB2 LYS A 2 -2.505 10.979 4.168 1.00 14.53 H new ATOM 0 HB3 LYS A 2 -0.970 10.212 3.810 1.00 14.53 H new ATOM 0 HG2 LYS A 2 -0.232 12.010 2.471 1.00 42.54 H new ATOM 0 HG3 LYS A 2 -1.855 12.628 2.230 1.00 42.54 H new ATOM 0 HD2 LYS A 2 -1.247 14.114 3.851 1.00 21.14 H new ATOM 0 HD3 LYS A 2 -1.725 12.820 4.933 1.00 21.14 H new ATOM 0 HE2 LYS A 2 0.845 12.066 4.448 1.00 74.12 H new ATOM 0 HE3 LYS A 2 1.009 13.796 4.225 1.00 74.12 H new ATOM 0 HZ1 LYS A 2 1.413 13.166 6.514 1.00 74.42 H new ATOM 0 HZ2 LYS A 2 0.028 14.145 6.418 1.00 74.42 H new ATOM 0 HZ3 LYS A 2 -0.130 12.468 6.635 1.00 74.42 H new ATOM 29 N ARG A 3 -1.794 8.512 0.464 1.00 71.04 N ATOM 30 CA ARG A 3 -0.876 7.755 -0.379 1.00 30.45 C ATOM 31 C ARG A 3 -0.693 8.435 -1.732 1.00 3.21 C ATOM 32 O ARG A 3 -0.227 7.818 -2.690 1.00 22.30 O ATOM 33 CB ARG A 3 -1.392 6.329 -0.579 1.00 34.44 C ATOM 34 CG ARG A 3 -0.322 5.264 -0.407 1.00 63.52 C ATOM 35 CD ARG A 3 0.736 5.357 -1.495 1.00 44.04 C ATOM 36 NE ARG A 3 1.759 4.324 -1.355 1.00 31.22 N ATOM 37 CZ ARG A 3 1.598 3.070 -1.762 1.00 74.14 C ATOM 38 NH1 ARG A 3 0.461 2.696 -2.333 1.00 71.13 N ATOM 39 NH2 ARG A 3 2.575 2.187 -1.600 1.00 11.23 N ATOM 0 H ARG A 3 -2.780 8.370 0.247 1.00 71.04 H new ATOM 0 HA ARG A 3 0.091 7.718 0.123 1.00 30.45 H new ATOM 0 HB2 ARG A 3 -2.198 6.140 0.131 1.00 34.44 H new ATOM 0 HB3 ARG A 3 -1.820 6.244 -1.578 1.00 34.44 H new ATOM 0 HG2 ARG A 3 0.149 5.374 0.570 1.00 63.52 H new ATOM 0 HG3 ARG A 3 -0.783 4.277 -0.430 1.00 63.52 H new ATOM 0 HD2 ARG A 3 0.260 5.266 -2.472 1.00 44.04 H new ATOM 0 HD3 ARG A 3 1.206 6.340 -1.460 1.00 44.04 H new ATOM 0 HE ARG A 3 2.646 4.580 -0.921 1.00 31.22 H new ATOM 0 HH11 ARG A 3 -0.292 3.372 -2.460 1.00 71.13 H new ATOM 0 HH12 ARG A 3 0.340 1.732 -2.645 1.00 71.13 H new ATOM 0 HH21 ARG A 3 3.451 2.471 -1.162 1.00 11.23 H new ATOM 0 HH22 ARG A 3 2.450 1.224 -1.913 1.00 11.23 H new ATOM 53 N ILE A 4 -1.062 9.709 -1.802 1.00 55.54 N ATOM 54 CA ILE A 4 -0.938 10.473 -3.038 1.00 11.23 C ATOM 55 C ILE A 4 0.460 11.065 -3.180 1.00 10.24 C ATOM 56 O ILE A 4 0.916 11.348 -4.287 1.00 2.25 O ATOM 57 CB ILE A 4 -1.974 11.611 -3.103 1.00 31.02 C ATOM 58 CG1 ILE A 4 -1.795 12.420 -4.389 1.00 2.42 C ATOM 59 CG2 ILE A 4 -1.850 12.511 -1.882 1.00 61.24 C ATOM 60 CD1 ILE A 4 -1.936 11.594 -5.648 1.00 34.23 C ATOM 0 H ILE A 4 -1.449 10.234 -1.018 1.00 55.54 H new ATOM 0 HA ILE A 4 -1.121 9.779 -3.858 1.00 11.23 H new ATOM 0 HB ILE A 4 -2.972 11.174 -3.107 1.00 31.02 H new ATOM 0 HG12 ILE A 4 -2.530 13.224 -4.408 1.00 2.42 H new ATOM 0 HG13 ILE A 4 -0.811 12.888 -4.380 1.00 2.42 H new ATOM 0 HG21 ILE A 4 -2.589 13.310 -1.943 1.00 61.24 H new ATOM 0 HG22 ILE A 4 -2.022 11.925 -0.979 1.00 61.24 H new ATOM 0 HG23 ILE A 4 -0.850 12.943 -1.849 1.00 61.24 H new ATOM 0 HD11 ILE A 4 -1.797 12.233 -6.520 1.00 34.23 H new ATOM 0 HD12 ILE A 4 -1.183 10.806 -5.652 1.00 34.23 H new ATOM 0 HD13 ILE A 4 -2.930 11.147 -5.681 1.00 34.23 H new ATOM 72 N GLY A 5 1.137 11.248 -2.050 1.00 11.21 N ATOM 73 CA GLY A 5 2.477 11.804 -2.070 1.00 64.20 C ATOM 74 C GLY A 5 2.681 12.867 -1.008 1.00 74.45 C ATOM 75 O GLY A 5 2.027 13.910 -1.030 1.00 73.55 O ATOM 0 H GLY A 5 0.781 11.021 -1.121 1.00 11.21 H new ATOM 0 HA2 GLY A 5 3.201 11.003 -1.922 1.00 64.20 H new ATOM 0 HA3 GLY A 5 2.674 12.234 -3.052 1.00 64.20 H new ATOM 79 N VAL A 6 3.589 12.602 -0.074 1.00 53.05 N ATOM 80 CA VAL A 6 3.876 13.544 1.001 1.00 31.41 C ATOM 81 C VAL A 6 5.186 14.282 0.750 1.00 31.31 C ATOM 82 O VAL A 6 5.416 15.362 1.294 1.00 54.11 O ATOM 83 CB VAL A 6 3.954 12.831 2.365 1.00 53.44 C ATOM 84 CG1 VAL A 6 5.132 11.870 2.399 1.00 71.05 C ATOM 85 CG2 VAL A 6 4.052 13.848 3.492 1.00 43.55 C ATOM 0 H VAL A 6 4.138 11.743 -0.040 1.00 53.05 H new ATOM 0 HA VAL A 6 3.056 14.262 1.020 1.00 31.41 H new ATOM 0 HB VAL A 6 3.041 12.253 2.506 1.00 53.44 H new ATOM 0 HG11 VAL A 6 5.171 11.376 3.370 1.00 71.05 H new ATOM 0 HG12 VAL A 6 5.014 11.122 1.615 1.00 71.05 H new ATOM 0 HG13 VAL A 6 6.057 12.423 2.236 1.00 71.05 H new ATOM 0 HG21 VAL A 6 4.106 13.327 4.448 1.00 43.55 H new ATOM 0 HG22 VAL A 6 4.948 14.455 3.358 1.00 43.55 H new ATOM 0 HG23 VAL A 6 3.172 14.492 3.479 1.00 43.55 H new ATOM 95 N ARG A 7 6.042 13.692 -0.078 1.00 20.44 N ATOM 96 CA ARG A 7 7.330 14.293 -0.401 1.00 23.14 C ATOM 97 C ARG A 7 7.391 14.690 -1.873 1.00 10.44 C ATOM 98 O ARG A 7 8.308 14.298 -2.596 1.00 33.34 O ATOM 99 CB ARG A 7 8.466 13.321 -0.076 1.00 44.15 C ATOM 100 CG ARG A 7 8.756 13.197 1.410 1.00 5.44 C ATOM 101 CD ARG A 7 9.764 12.094 1.691 1.00 21.34 C ATOM 102 NE ARG A 7 9.113 10.837 2.053 1.00 41.32 N ATOM 103 CZ ARG A 7 8.538 10.620 3.230 1.00 21.34 C ATOM 104 NH1 ARG A 7 8.533 11.570 4.155 1.00 22.21 N ATOM 105 NH2 ARG A 7 7.966 9.450 3.485 1.00 70.34 N ATOM 0 H ARG A 7 5.867 12.798 -0.537 1.00 20.44 H new ATOM 0 HA ARG A 7 7.446 15.192 0.205 1.00 23.14 H new ATOM 0 HB2 ARG A 7 8.215 12.337 -0.472 1.00 44.15 H new ATOM 0 HB3 ARG A 7 9.371 13.649 -0.588 1.00 44.15 H new ATOM 0 HG2 ARG A 7 9.138 14.145 1.788 1.00 5.44 H new ATOM 0 HG3 ARG A 7 7.830 12.990 1.946 1.00 5.44 H new ATOM 0 HD2 ARG A 7 10.387 11.939 0.810 1.00 21.34 H new ATOM 0 HD3 ARG A 7 10.426 12.405 2.499 1.00 21.34 H new ATOM 0 HE ARG A 7 9.100 10.085 1.364 1.00 41.32 H new ATOM 0 HH11 ARG A 7 8.972 12.471 3.963 1.00 22.21 H new ATOM 0 HH12 ARG A 7 8.090 11.400 5.058 1.00 22.21 H new ATOM 0 HH21 ARG A 7 7.968 8.716 2.776 1.00 70.34 H new ATOM 0 HH22 ARG A 7 7.525 9.284 4.390 1.00 70.34 H new ATOM 119 N LEU A 8 6.409 15.471 -2.310 1.00 60.32 N ATOM 120 CA LEU A 8 6.350 15.921 -3.696 1.00 51.44 C ATOM 121 C LEU A 8 7.435 16.956 -3.979 1.00 75.14 C ATOM 122 O LEU A 8 7.900 17.664 -3.086 1.00 73.01 O ATOM 123 CB LEU A 8 4.973 16.513 -4.003 1.00 32.23 C ATOM 124 CG LEU A 8 3.782 15.817 -3.343 1.00 73.11 C ATOM 125 CD1 LEU A 8 3.328 16.587 -2.112 1.00 64.53 C ATOM 126 CD2 LEU A 8 2.636 15.668 -4.333 1.00 73.03 C ATOM 0 H LEU A 8 5.643 15.805 -1.725 1.00 60.32 H new ATOM 0 HA LEU A 8 6.519 15.058 -4.340 1.00 51.44 H new ATOM 0 HB2 LEU A 8 4.973 17.559 -3.697 1.00 32.23 H new ATOM 0 HB3 LEU A 8 4.825 16.497 -5.083 1.00 32.23 H new ATOM 0 HG LEU A 8 4.096 14.822 -3.028 1.00 73.11 H new ATOM 0 HD11 LEU A 8 2.480 16.077 -1.656 1.00 64.53 H new ATOM 0 HD12 LEU A 8 4.147 16.642 -1.395 1.00 64.53 H new ATOM 0 HD13 LEU A 8 3.032 17.595 -2.402 1.00 64.53 H new ATOM 0 HD21 LEU A 8 1.797 15.171 -3.846 1.00 73.03 H new ATOM 0 HD22 LEU A 8 2.323 16.653 -4.678 1.00 73.03 H new ATOM 0 HD23 LEU A 8 2.966 15.073 -5.185 1.00 73.03 H new ATOM 138 N PRO A 9 7.847 17.048 -5.252 1.00 53.34 N ATOM 139 CA PRO A 9 8.879 17.995 -5.683 1.00 43.43 C ATOM 140 C PRO A 9 8.398 19.441 -5.631 1.00 54.35 C ATOM 141 O PRO A 9 7.196 19.705 -5.610 1.00 3.22 O ATOM 142 CB PRO A 9 9.163 17.578 -7.128 1.00 71.24 C ATOM 143 CG PRO A 9 7.910 16.913 -7.583 1.00 71.53 C ATOM 144 CD PRO A 9 7.336 16.236 -6.369 1.00 62.33 C ATOM 0 HA PRO A 9 9.756 17.964 -5.036 1.00 43.43 H new ATOM 0 HB2 PRO A 9 9.401 18.441 -7.750 1.00 71.24 H new ATOM 0 HB3 PRO A 9 10.014 16.900 -7.184 1.00 71.24 H new ATOM 0 HG2 PRO A 9 7.209 17.640 -7.992 1.00 71.53 H new ATOM 0 HG3 PRO A 9 8.116 16.190 -8.372 1.00 71.53 H new ATOM 0 HD2 PRO A 9 6.246 16.225 -6.392 1.00 62.33 H new ATOM 0 HD3 PRO A 9 7.663 15.199 -6.295 1.00 62.33 H new ATOM 152 N GLY A 10 9.344 20.375 -5.612 1.00 52.32 N ATOM 153 CA GLY A 10 8.995 21.783 -5.563 1.00 45.34 C ATOM 154 C GLY A 10 9.168 22.376 -4.179 1.00 23.31 C ATOM 155 O GLY A 10 8.361 22.125 -3.283 1.00 63.11 O ATOM 0 H GLY A 10 10.345 20.182 -5.630 1.00 52.32 H new ATOM 0 HA2 GLY A 10 9.616 22.333 -6.270 1.00 45.34 H new ATOM 0 HA3 GLY A 10 7.960 21.909 -5.882 1.00 45.34 H new ATOM 159 N HIS A 11 10.224 23.163 -4.001 1.00 45.14 N ATOM 160 CA HIS A 11 10.501 23.792 -2.715 1.00 4.21 C ATOM 161 C HIS A 11 10.140 25.274 -2.746 1.00 0.21 C ATOM 162 O HIS A 11 9.427 25.766 -1.872 1.00 1.41 O ATOM 163 CB HIS A 11 11.976 23.622 -2.347 1.00 53.42 C ATOM 164 CG HIS A 11 12.912 23.901 -3.483 1.00 21.35 C ATOM 165 ND1 HIS A 11 13.504 25.129 -3.686 1.00 50.40 N ATOM 166 CD2 HIS A 11 13.359 23.100 -4.478 1.00 24.22 C ATOM 167 CE1 HIS A 11 14.273 25.073 -4.758 1.00 65.34 C ATOM 168 NE2 HIS A 11 14.204 23.852 -5.257 1.00 73.32 N ATOM 0 H HIS A 11 10.902 23.380 -4.731 1.00 45.14 H new ATOM 0 HA HIS A 11 9.887 23.302 -1.959 1.00 4.21 H new ATOM 0 HB2 HIS A 11 12.215 24.289 -1.518 1.00 53.42 H new ATOM 0 HB3 HIS A 11 12.139 22.604 -1.994 1.00 53.42 H new ATOM 0 HD2 HIS A 11 13.100 22.063 -4.631 1.00 24.22 H new ATOM 0 HE1 HIS A 11 14.859 25.887 -5.159 1.00 65.34 H new ATOM 0 HE2 HIS A 11 14.698 23.521 -6.086 1.00 73.32 H new ATOM 176 N GLN A 12 10.637 25.979 -3.757 1.00 65.32 N ATOM 177 CA GLN A 12 10.368 27.404 -3.900 1.00 54.40 C ATOM 178 C GLN A 12 8.989 27.639 -4.507 1.00 55.33 C ATOM 179 O GLN A 12 8.347 28.656 -4.243 1.00 52.32 O ATOM 180 CB GLN A 12 11.440 28.063 -4.770 1.00 12.34 C ATOM 181 CG GLN A 12 12.602 28.636 -3.974 1.00 33.44 C ATOM 182 CD GLN A 12 13.413 29.641 -4.767 1.00 2.15 C ATOM 183 OE1 GLN A 12 12.874 30.376 -5.594 1.00 45.44 O ATOM 184 NE2 GLN A 12 14.717 29.679 -4.517 1.00 31.40 N ATOM 0 H GLN A 12 11.228 25.586 -4.489 1.00 65.32 H new ATOM 0 HA GLN A 12 10.390 27.853 -2.907 1.00 54.40 H new ATOM 0 HB2 GLN A 12 11.823 27.329 -5.479 1.00 12.34 H new ATOM 0 HB3 GLN A 12 10.982 28.861 -5.354 1.00 12.34 H new ATOM 0 HG2 GLN A 12 12.219 29.114 -3.072 1.00 33.44 H new ATOM 0 HG3 GLN A 12 13.253 27.823 -3.652 1.00 33.44 H new ATOM 0 HE21 GLN A 12 15.122 29.051 -3.823 1.00 31.40 H new ATOM 0 HE22 GLN A 12 15.314 30.336 -5.019 1.00 31.40 H new ATOM 193 N LYS A 13 8.538 26.692 -5.323 1.00 13.30 N ATOM 194 CA LYS A 13 7.234 26.794 -5.968 1.00 41.41 C ATOM 195 C LYS A 13 6.111 26.736 -4.938 1.00 31.23 C ATOM 196 O LYS A 13 5.056 27.343 -5.121 1.00 33.12 O ATOM 197 CB LYS A 13 7.060 25.671 -6.993 1.00 33.14 C ATOM 198 CG LYS A 13 7.940 25.825 -8.220 1.00 45.33 C ATOM 199 CD LYS A 13 7.249 25.309 -9.471 1.00 62.20 C ATOM 200 CE LYS A 13 7.306 26.327 -10.600 1.00 31.32 C ATOM 201 NZ LYS A 13 8.682 26.467 -11.152 1.00 72.40 N ATOM 0 H LYS A 13 9.057 25.845 -5.553 1.00 13.30 H new ATOM 0 HA LYS A 13 7.184 27.755 -6.479 1.00 41.41 H new ATOM 0 HB2 LYS A 13 7.282 24.717 -6.515 1.00 33.14 H new ATOM 0 HB3 LYS A 13 6.017 25.636 -7.307 1.00 33.14 H new ATOM 0 HG2 LYS A 13 8.199 26.875 -8.353 1.00 45.33 H new ATOM 0 HG3 LYS A 13 8.874 25.283 -8.069 1.00 45.33 H new ATOM 0 HD2 LYS A 13 7.722 24.381 -9.792 1.00 62.20 H new ATOM 0 HD3 LYS A 13 6.209 25.075 -9.243 1.00 62.20 H new ATOM 0 HE2 LYS A 13 6.625 26.025 -11.396 1.00 31.32 H new ATOM 0 HE3 LYS A 13 6.961 27.294 -10.235 1.00 31.32 H new ATOM 0 HZ1 LYS A 13 8.679 27.170 -11.919 1.00 72.40 H new ATOM 0 HZ2 LYS A 13 9.328 26.779 -10.399 1.00 72.40 H new ATOM 0 HZ3 LYS A 13 9.002 25.550 -11.524 1.00 72.40 H new ATOM 215 N ARG A 14 6.346 26.003 -3.854 1.00 73.12 N ATOM 216 CA ARG A 14 5.354 25.866 -2.795 1.00 34.03 C ATOM 217 C ARG A 14 5.194 27.175 -2.027 1.00 73.01 C ATOM 218 O ARG A 14 4.191 27.387 -1.345 1.00 12.21 O ATOM 219 CB ARG A 14 5.754 24.745 -1.834 1.00 74.41 C ATOM 220 CG ARG A 14 4.609 24.250 -0.964 1.00 42.54 C ATOM 221 CD ARG A 14 5.022 24.149 0.495 1.00 4.15 C ATOM 222 NE ARG A 14 4.613 25.322 1.263 1.00 42.20 N ATOM 223 CZ ARG A 14 3.380 25.507 1.722 1.00 25.54 C ATOM 224 NH1 ARG A 14 2.441 24.599 1.493 1.00 25.13 N ATOM 225 NH2 ARG A 14 3.085 26.600 2.413 1.00 41.30 N ATOM 0 H ARG A 14 7.215 25.495 -3.687 1.00 73.12 H new ATOM 0 HA ARG A 14 4.399 25.616 -3.257 1.00 34.03 H new ATOM 0 HB2 ARG A 14 6.149 23.908 -2.410 1.00 74.41 H new ATOM 0 HB3 ARG A 14 6.560 25.099 -1.192 1.00 74.41 H new ATOM 0 HG2 ARG A 14 3.761 24.928 -1.057 1.00 42.54 H new ATOM 0 HG3 ARG A 14 4.277 23.274 -1.318 1.00 42.54 H new ATOM 0 HD2 ARG A 14 4.580 23.255 0.936 1.00 4.15 H new ATOM 0 HD3 ARG A 14 6.104 24.034 0.558 1.00 4.15 H new ATOM 0 HE ARG A 14 5.312 26.039 1.458 1.00 42.20 H new ATOM 0 HH11 ARG A 14 2.665 23.756 0.963 1.00 25.13 H new ATOM 0 HH12 ARG A 14 1.495 24.743 1.846 1.00 25.13 H new ATOM 0 HH21 ARG A 14 3.805 27.300 2.593 1.00 41.30 H new ATOM 0 HH22 ARG A 14 2.138 26.741 2.765 1.00 41.30 H new ATOM 239 N ILE A 15 6.189 28.048 -2.143 1.00 55.11 N ATOM 240 CA ILE A 15 6.158 29.336 -1.461 1.00 34.22 C ATOM 241 C ILE A 15 5.437 30.386 -2.300 1.00 62.51 C ATOM 242 O ILE A 15 4.563 31.097 -1.806 1.00 70.12 O ATOM 243 CB ILE A 15 7.578 29.837 -1.140 1.00 40.43 C ATOM 244 CG1 ILE A 15 8.315 28.823 -0.264 1.00 21.41 C ATOM 245 CG2 ILE A 15 7.518 31.194 -0.454 1.00 24.22 C ATOM 246 CD1 ILE A 15 7.649 28.582 1.073 1.00 42.31 C ATOM 0 H ILE A 15 7.026 27.887 -2.703 1.00 55.11 H new ATOM 0 HA ILE A 15 5.615 29.186 -0.528 1.00 34.22 H new ATOM 0 HB ILE A 15 8.128 29.948 -2.074 1.00 40.43 H new ATOM 0 HG12 ILE A 15 8.388 27.877 -0.800 1.00 21.41 H new ATOM 0 HG13 ILE A 15 9.333 29.173 -0.096 1.00 21.41 H new ATOM 0 HG21 ILE A 15 8.529 31.535 -0.233 1.00 24.22 H new ATOM 0 HG22 ILE A 15 7.028 31.912 -1.111 1.00 24.22 H new ATOM 0 HG23 ILE A 15 6.954 31.108 0.474 1.00 24.22 H new ATOM 0 HD11 ILE A 15 8.226 27.852 1.641 1.00 42.31 H new ATOM 0 HD12 ILE A 15 7.600 29.518 1.629 1.00 42.31 H new ATOM 0 HD13 ILE A 15 6.640 28.202 0.914 1.00 42.31 H new ATOM 258 N ALA A 16 5.810 30.475 -3.573 1.00 15.12 N ATOM 259 CA ALA A 16 5.196 31.435 -4.482 1.00 64.13 C ATOM 260 C ALA A 16 3.749 31.060 -4.782 1.00 11.22 C ATOM 261 O ALA A 16 2.954 31.902 -5.201 1.00 34.41 O ATOM 262 CB ALA A 16 5.998 31.526 -5.773 1.00 32.25 C ATOM 0 H ALA A 16 6.533 29.895 -3.997 1.00 15.12 H new ATOM 0 HA ALA A 16 5.197 32.411 -3.996 1.00 64.13 H new ATOM 0 HB1 ALA A 16 5.529 32.246 -6.443 1.00 32.25 H new ATOM 0 HB2 ALA A 16 7.015 31.849 -5.548 1.00 32.25 H new ATOM 0 HB3 ALA A 16 6.026 30.548 -6.254 1.00 32.25 H new ATOM 268 N TYR A 17 3.414 29.793 -4.565 1.00 12.31 N ATOM 269 CA TYR A 17 2.062 29.307 -4.815 1.00 22.33 C ATOM 270 C TYR A 17 1.212 29.386 -3.550 1.00 41.34 C ATOM 271 O TYR A 17 -0.015 29.452 -3.617 1.00 73.32 O ATOM 272 CB TYR A 17 2.103 27.865 -5.325 1.00 51.45 C ATOM 273 CG TYR A 17 0.758 27.346 -5.780 1.00 74.00 C ATOM 274 CD1 TYR A 17 0.167 27.817 -6.946 1.00 42.14 C ATOM 275 CD2 TYR A 17 0.077 26.385 -5.043 1.00 55.11 C ATOM 276 CE1 TYR A 17 -1.062 27.346 -7.365 1.00 51.14 C ATOM 277 CE2 TYR A 17 -1.152 25.907 -5.455 1.00 53.23 C ATOM 278 CZ TYR A 17 -1.718 26.391 -6.617 1.00 25.12 C ATOM 279 OH TYR A 17 -2.942 25.918 -7.030 1.00 12.41 O ATOM 0 H TYR A 17 4.060 29.084 -4.217 1.00 12.31 H new ATOM 0 HA TYR A 17 1.609 29.943 -5.576 1.00 22.33 H new ATOM 0 HB2 TYR A 17 2.807 27.802 -6.155 1.00 51.45 H new ATOM 0 HB3 TYR A 17 2.484 27.219 -4.534 1.00 51.45 H new ATOM 0 HD1 TYR A 17 0.678 28.565 -7.535 1.00 42.14 H new ATOM 0 HD2 TYR A 17 0.516 26.005 -4.132 1.00 55.11 H new ATOM 0 HE1 TYR A 17 -1.507 27.724 -8.274 1.00 51.14 H new ATOM 0 HE2 TYR A 17 -1.667 25.159 -4.871 1.00 53.23 H new ATOM 0 HH TYR A 17 -3.267 25.249 -6.391 1.00 12.41 H new ATOM 289 N SER A 18 1.875 29.381 -2.398 1.00 71.23 N ATOM 290 CA SER A 18 1.182 29.449 -1.117 1.00 53.22 C ATOM 291 C SER A 18 0.718 30.873 -0.826 1.00 11.12 C ATOM 292 O SER A 18 -0.404 31.091 -0.366 1.00 3.53 O ATOM 293 CB SER A 18 2.095 28.958 0.008 1.00 72.23 C ATOM 294 OG SER A 18 3.389 29.525 -0.102 1.00 31.24 O ATOM 0 H SER A 18 2.891 29.331 -2.326 1.00 71.23 H new ATOM 0 HA SER A 18 0.306 28.803 -1.171 1.00 53.22 H new ATOM 0 HB2 SER A 18 1.661 29.219 0.973 1.00 72.23 H new ATOM 0 HB3 SER A 18 2.167 27.871 -0.026 1.00 72.23 H new ATOM 0 HG SER A 18 3.377 30.241 -0.771 1.00 31.24 H new ATOM 300 N LEU A 19 1.589 31.839 -1.097 1.00 14.12 N ATOM 301 CA LEU A 19 1.270 33.244 -0.864 1.00 60.44 C ATOM 302 C LEU A 19 0.219 33.735 -1.855 1.00 30.33 C ATOM 303 O LEU A 19 -0.752 34.389 -1.472 1.00 73.33 O ATOM 304 CB LEU A 19 2.533 34.099 -0.978 1.00 21.12 C ATOM 305 CG LEU A 19 2.961 34.836 0.292 1.00 61.31 C ATOM 306 CD1 LEU A 19 1.862 35.777 0.759 1.00 50.42 C ATOM 307 CD2 LEU A 19 3.318 33.844 1.389 1.00 31.25 C ATOM 0 H LEU A 19 2.521 31.676 -1.478 1.00 14.12 H new ATOM 0 HA LEU A 19 0.865 33.337 0.144 1.00 60.44 H new ATOM 0 HB2 LEU A 19 3.355 33.457 -1.296 1.00 21.12 H new ATOM 0 HB3 LEU A 19 2.379 34.835 -1.767 1.00 21.12 H new ATOM 0 HG LEU A 19 3.846 35.430 0.064 1.00 61.31 H new ATOM 0 HD11 LEU A 19 2.184 36.293 1.664 1.00 50.42 H new ATOM 0 HD12 LEU A 19 1.654 36.509 -0.021 1.00 50.42 H new ATOM 0 HD13 LEU A 19 0.958 35.205 0.970 1.00 50.42 H new ATOM 0 HD21 LEU A 19 3.620 34.386 2.285 1.00 31.25 H new ATOM 0 HD22 LEU A 19 2.451 33.224 1.615 1.00 31.25 H new ATOM 0 HD23 LEU A 19 4.139 33.211 1.054 1.00 31.25 H new ATOM 319 N LEU A 20 0.418 33.414 -3.128 1.00 61.33 N ATOM 320 CA LEU A 20 -0.514 33.820 -4.174 1.00 41.14 C ATOM 321 C LEU A 20 -1.819 33.037 -4.075 1.00 52.21 C ATOM 322 O LEU A 20 -2.846 33.453 -4.609 1.00 74.14 O ATOM 323 CB LEU A 20 0.115 33.613 -5.553 1.00 73.35 C ATOM 324 CG LEU A 20 0.793 34.835 -6.173 1.00 11.33 C ATOM 325 CD1 LEU A 20 -0.203 35.974 -6.334 1.00 25.35 C ATOM 326 CD2 LEU A 20 1.977 35.275 -5.324 1.00 12.51 C ATOM 0 H LEU A 20 1.216 32.874 -3.461 1.00 61.33 H new ATOM 0 HA LEU A 20 -0.736 34.878 -4.038 1.00 41.14 H new ATOM 0 HB2 LEU A 20 0.852 32.813 -5.478 1.00 73.35 H new ATOM 0 HB3 LEU A 20 -0.661 33.268 -6.236 1.00 73.35 H new ATOM 0 HG LEU A 20 1.162 34.560 -7.161 1.00 11.33 H new ATOM 0 HD11 LEU A 20 0.298 36.835 -6.777 1.00 25.35 H new ATOM 0 HD12 LEU A 20 -1.019 35.655 -6.983 1.00 25.35 H new ATOM 0 HD13 LEU A 20 -0.602 36.249 -5.358 1.00 25.35 H new ATOM 0 HD21 LEU A 20 2.448 36.146 -5.780 1.00 12.51 H new ATOM 0 HD22 LEU A 20 1.631 35.532 -4.323 1.00 12.51 H new ATOM 0 HD23 LEU A 20 2.701 34.463 -5.260 1.00 12.51 H new ATOM 338 N GLY A 21 -1.771 31.902 -3.385 1.00 34.40 N ATOM 339 CA GLY A 21 -2.957 31.080 -3.226 1.00 62.30 C ATOM 340 C GLY A 21 -3.898 31.619 -2.167 1.00 72.52 C ATOM 341 O GLY A 21 -5.111 31.415 -2.242 1.00 42.11 O ATOM 0 H GLY A 21 -0.933 31.537 -2.933 1.00 34.40 H new ATOM 0 HA2 GLY A 21 -3.483 31.019 -4.178 1.00 62.30 H new ATOM 0 HA3 GLY A 21 -2.659 30.066 -2.961 1.00 62.30 H new ATOM 345 N LEU A 22 -3.341 32.306 -1.177 1.00 4.31 N ATOM 346 CA LEU A 22 -4.139 32.875 -0.096 1.00 44.13 C ATOM 347 C LEU A 22 -4.330 34.376 -0.293 1.00 34.45 C ATOM 348 O LEU A 22 -5.324 34.949 0.153 1.00 13.34 O ATOM 349 CB LEU A 22 -3.470 32.607 1.253 1.00 13.13 C ATOM 350 CG LEU A 22 -4.405 32.220 2.400 1.00 1.31 C ATOM 351 CD1 LEU A 22 -4.521 30.708 2.507 1.00 23.24 C ATOM 352 CD2 LEU A 22 -3.913 32.814 3.712 1.00 31.22 C ATOM 0 H LEU A 22 -2.339 32.483 -1.100 1.00 4.31 H new ATOM 0 HA LEU A 22 -5.119 32.398 -0.110 1.00 44.13 H new ATOM 0 HB2 LEU A 22 -2.739 31.809 1.122 1.00 13.13 H new ATOM 0 HB3 LEU A 22 -2.918 33.500 1.546 1.00 13.13 H new ATOM 0 HG LEU A 22 -5.395 32.625 2.189 1.00 1.31 H new ATOM 0 HD11 LEU A 22 -5.190 30.452 3.328 1.00 23.24 H new ATOM 0 HD12 LEU A 22 -4.920 30.307 1.575 1.00 23.24 H new ATOM 0 HD13 LEU A 22 -3.536 30.280 2.694 1.00 23.24 H new ATOM 0 HD21 LEU A 22 -4.590 32.529 4.517 1.00 31.22 H new ATOM 0 HD22 LEU A 22 -2.913 32.439 3.929 1.00 31.22 H new ATOM 0 HD23 LEU A 22 -3.883 33.901 3.631 1.00 31.22 H new ATOM 364 N LYS A 23 -3.373 35.006 -0.965 1.00 13.13 N ATOM 365 CA LYS A 23 -3.437 36.440 -1.224 1.00 71.53 C ATOM 366 C LYS A 23 -4.367 36.740 -2.395 1.00 74.42 C ATOM 367 O LYS A 23 -4.779 37.882 -2.597 1.00 5.44 O ATOM 368 CB LYS A 23 -2.039 36.988 -1.516 1.00 42.54 C ATOM 369 CG LYS A 23 -1.128 37.011 -0.301 1.00 50.11 C ATOM 370 CD LYS A 23 -1.636 37.974 0.759 1.00 52.13 C ATOM 371 CE LYS A 23 -1.837 37.277 2.095 1.00 20.54 C ATOM 372 NZ LYS A 23 -2.515 38.159 3.085 1.00 21.21 N ATOM 0 H LYS A 23 -2.543 34.546 -1.340 1.00 13.13 H new ATOM 0 HA LYS A 23 -3.834 36.928 -0.334 1.00 71.53 H new ATOM 0 HB2 LYS A 23 -1.576 36.382 -2.295 1.00 42.54 H new ATOM 0 HB3 LYS A 23 -2.130 38.000 -1.911 1.00 42.54 H new ATOM 0 HG2 LYS A 23 -1.057 36.008 0.121 1.00 50.11 H new ATOM 0 HG3 LYS A 23 -0.122 37.301 -0.605 1.00 50.11 H new ATOM 0 HD2 LYS A 23 -0.927 38.793 0.878 1.00 52.13 H new ATOM 0 HD3 LYS A 23 -2.578 38.413 0.431 1.00 52.13 H new ATOM 0 HE2 LYS A 23 -2.429 36.374 1.948 1.00 20.54 H new ATOM 0 HE3 LYS A 23 -0.871 36.964 2.490 1.00 20.54 H new ATOM 0 HZ1 LYS A 23 -2.633 37.647 3.982 1.00 21.21 H new ATOM 0 HZ2 LYS A 23 -1.938 39.009 3.245 1.00 21.21 H new ATOM 0 HZ3 LYS A 23 -3.448 38.438 2.720 1.00 21.21 H new ATOM 386 N ASP A 24 -4.696 35.707 -3.163 1.00 73.31 N ATOM 387 CA ASP A 24 -5.581 35.860 -4.313 1.00 25.43 C ATOM 388 C ASP A 24 -6.955 35.263 -4.025 1.00 24.25 C ATOM 389 O ASP A 24 -7.963 35.711 -4.570 1.00 5.11 O ATOM 390 CB ASP A 24 -4.969 35.192 -5.546 1.00 12.24 C ATOM 391 CG ASP A 24 -5.483 35.788 -6.841 1.00 55.13 C ATOM 392 OD1 ASP A 24 -6.563 35.363 -7.303 1.00 34.20 O ATOM 393 OD2 ASP A 24 -4.807 36.680 -7.393 1.00 44.33 O ATOM 0 H ASP A 24 -4.364 34.755 -3.010 1.00 73.31 H new ATOM 0 HA ASP A 24 -5.702 36.926 -4.508 1.00 25.43 H new ATOM 0 HB2 ASP A 24 -3.884 35.291 -5.509 1.00 12.24 H new ATOM 0 HB3 ASP A 24 -5.192 34.125 -5.526 1.00 12.24 H new ATOM 398 N GLN A 25 -6.985 34.249 -3.165 1.00 55.23 N ATOM 399 CA GLN A 25 -8.236 33.590 -2.807 1.00 2.22 C ATOM 400 C GLN A 25 -8.757 34.103 -1.469 1.00 13.24 C ATOM 401 O GLN A 25 -9.513 33.417 -0.781 1.00 31.13 O ATOM 402 CB GLN A 25 -8.038 32.075 -2.743 1.00 71.34 C ATOM 403 CG GLN A 25 -9.181 31.286 -3.361 1.00 72.33 C ATOM 404 CD GLN A 25 -9.968 30.497 -2.334 1.00 33.34 C ATOM 405 OE1 GLN A 25 -9.397 29.761 -1.528 1.00 71.13 O ATOM 406 NE2 GLN A 25 -11.288 30.646 -2.356 1.00 5.34 N ATOM 0 H GLN A 25 -6.159 33.867 -2.704 1.00 55.23 H new ATOM 0 HA GLN A 25 -8.973 33.821 -3.576 1.00 2.22 H new ATOM 0 HB2 GLN A 25 -7.111 31.816 -3.254 1.00 71.34 H new ATOM 0 HB3 GLN A 25 -7.922 31.776 -1.701 1.00 71.34 H new ATOM 0 HG2 GLN A 25 -9.852 31.971 -3.879 1.00 72.33 H new ATOM 0 HG3 GLN A 25 -8.782 30.603 -4.111 1.00 72.33 H new ATOM 0 HE21 GLN A 25 -11.720 31.266 -3.041 1.00 5.34 H new ATOM 0 HE22 GLN A 25 -11.870 30.140 -1.688 1.00 5.34 H new ATOM 415 N VAL A 26 -8.348 35.315 -1.105 1.00 33.42 N ATOM 416 CA VAL A 26 -8.775 35.920 0.151 1.00 2.30 C ATOM 417 C VAL A 26 -10.292 35.883 0.292 1.00 73.22 C ATOM 418 O VAL A 26 -10.792 35.363 1.288 1.00 33.02 O ATOM 419 CB VAL A 26 -8.296 37.380 0.261 1.00 1.12 C ATOM 420 CG1 VAL A 26 -8.753 37.994 1.576 1.00 41.44 C ATOM 421 CG2 VAL A 26 -6.783 37.456 0.126 1.00 63.45 C ATOM 0 H VAL A 26 -7.722 35.896 -1.662 1.00 33.42 H new ATOM 0 HA VAL A 26 -8.325 35.335 0.953 1.00 2.30 H new ATOM 0 HB VAL A 26 -8.740 37.952 -0.554 1.00 1.12 H new ATOM 0 HG11 VAL A 26 -8.406 39.025 1.636 1.00 41.44 H new ATOM 0 HG12 VAL A 26 -9.842 37.974 1.628 1.00 41.44 H new ATOM 0 HG13 VAL A 26 -8.340 37.423 2.407 1.00 41.44 H new ATOM 0 HG21 VAL A 26 -6.462 38.495 0.206 1.00 63.45 H new ATOM 0 HG22 VAL A 26 -6.317 36.870 0.918 1.00 63.45 H new ATOM 0 HG23 VAL A 26 -6.484 37.058 -0.843 1.00 63.45 H new HETATM 431 N NH2 A 27 -10.985 36.428 -0.698 1.00 22.13 N TER 434 NH2 A 27