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= -0.602 K(o=-0.6,f=-1.2) USER MOD Single : A 12 GLN : amide:sc= -0.031 X(o=-0.031,f=-0.18) 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 X(o=0,f=-0.026) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 1 -1.569 11.039 2.829 1.00 42.34 C HETATM 2 O ACE A 1 -1.220 12.214 2.948 1.00 54.23 O HETATM 3 CH3 ACE A 1 -2.956 10.590 3.137 1.00 43.30 C HETATM 0 H1 ACE A 1 -3.404 10.155 2.244 1.00 43.30 H new HETATM 0 H2 ACE A 1 -2.929 9.843 3.930 1.00 43.30 H new HETATM 0 H3 ACE A 1 -3.551 11.443 3.463 1.00 43.30 H new ATOM 7 N LYS A 2 -0.746 10.080 2.419 1.00 60.12 N ATOM 8 CA LYS A 2 0.644 10.358 2.077 1.00 72.25 C ATOM 9 C LYS A 2 0.842 10.361 0.564 1.00 34.41 C ATOM 10 O LYS A 2 1.793 10.953 0.054 1.00 21.42 O ATOM 11 CB LYS A 2 1.566 9.320 2.720 1.00 4.32 C ATOM 12 CG LYS A 2 1.495 9.301 4.237 1.00 20.13 C ATOM 13 CD LYS A 2 2.837 9.644 4.863 1.00 34.41 C ATOM 14 CE LYS A 2 2.670 10.524 6.092 1.00 34.23 C ATOM 15 NZ LYS A 2 3.197 9.867 7.320 1.00 10.14 N ATOM 0 H LYS A 2 -1.018 9.102 2.315 1.00 60.12 H new ATOM 0 HA LYS A 2 0.896 11.347 2.461 1.00 72.25 H new ATOM 0 HB2 LYS A 2 1.307 8.332 2.340 1.00 4.32 H new ATOM 0 HB3 LYS A 2 2.593 9.520 2.415 1.00 4.32 H new ATOM 0 HG2 LYS A 2 0.742 10.013 4.576 1.00 20.13 H new ATOM 0 HG3 LYS A 2 1.176 8.315 4.575 1.00 20.13 H new ATOM 0 HD2 LYS A 2 3.356 8.726 5.139 1.00 34.41 H new ATOM 0 HD3 LYS A 2 3.461 10.155 4.130 1.00 34.41 H new ATOM 0 HE2 LYS A 2 3.189 11.470 5.935 1.00 34.23 H new ATOM 0 HE3 LYS A 2 1.615 10.759 6.230 1.00 34.23 H new ATOM 0 HZ1 LYS A 2 3.065 10.499 8.136 1.00 10.14 H new ATOM 0 HZ2 LYS A 2 2.685 8.977 7.485 1.00 10.14 H new ATOM 0 HZ3 LYS A 2 4.210 9.666 7.199 1.00 10.14 H new ATOM 29 N ARG A 3 -0.063 9.697 -0.148 1.00 34.13 N ATOM 30 CA ARG A 3 0.012 9.624 -1.602 1.00 21.41 C ATOM 31 C ARG A 3 -0.822 10.727 -2.246 1.00 12.01 C ATOM 32 O ARG A 3 -1.155 10.656 -3.429 1.00 42.54 O ATOM 33 CB ARG A 3 -0.468 8.256 -2.090 1.00 62.34 C ATOM 34 CG ARG A 3 0.428 7.640 -3.153 1.00 33.10 C ATOM 35 CD ARG A 3 0.336 8.399 -4.467 1.00 50.33 C ATOM 36 NE ARG A 3 1.056 7.722 -5.542 1.00 45.21 N ATOM 37 CZ ARG A 3 1.183 8.218 -6.768 1.00 23.11 C ATOM 38 NH1 ARG A 3 0.641 9.389 -7.072 1.00 70.24 N ATOM 39 NH2 ARG A 3 1.854 7.542 -7.692 1.00 41.11 N ATOM 0 H ARG A 3 -0.857 9.202 0.259 1.00 34.13 H new ATOM 0 HA ARG A 3 1.053 9.762 -1.894 1.00 21.41 H new ATOM 0 HB2 ARG A 3 -0.528 7.577 -1.240 1.00 62.34 H new ATOM 0 HB3 ARG A 3 -1.477 8.356 -2.490 1.00 62.34 H new ATOM 0 HG2 ARG A 3 1.461 7.639 -2.804 1.00 33.10 H new ATOM 0 HG3 ARG A 3 0.144 6.600 -3.312 1.00 33.10 H new ATOM 0 HD2 ARG A 3 -0.711 8.512 -4.747 1.00 50.33 H new ATOM 0 HD3 ARG A 3 0.741 9.402 -4.335 1.00 50.33 H new ATOM 0 HE ARG A 3 1.485 6.819 -5.341 1.00 45.21 H new ATOM 0 HH11 ARG A 3 0.125 9.911 -6.364 1.00 70.24 H new ATOM 0 HH12 ARG A 3 0.740 9.768 -8.014 1.00 70.24 H new ATOM 0 HH21 ARG A 3 2.273 6.641 -7.461 1.00 41.11 H new ATOM 0 HH22 ARG A 3 1.951 7.923 -8.633 1.00 41.11 H new ATOM 53 N ILE A 4 -1.157 11.744 -1.459 1.00 42.22 N ATOM 54 CA ILE A 4 -1.951 12.862 -1.953 1.00 73.00 C ATOM 55 C ILE A 4 -1.079 13.874 -2.688 1.00 10.22 C ATOM 56 O ILE A 4 -1.563 14.635 -3.525 1.00 32.22 O ATOM 57 CB ILE A 4 -2.692 13.576 -0.807 1.00 32.21 C ATOM 58 CG1 ILE A 4 -3.488 14.765 -1.348 1.00 0.52 C ATOM 59 CG2 ILE A 4 -1.706 14.031 0.258 1.00 12.44 C ATOM 60 CD1 ILE A 4 -4.490 14.387 -2.416 1.00 20.22 C ATOM 0 H ILE A 4 -0.891 11.817 -0.477 1.00 42.22 H new ATOM 0 HA ILE A 4 -2.683 12.447 -2.645 1.00 73.00 H new ATOM 0 HB ILE A 4 -3.390 12.874 -0.351 1.00 32.21 H new ATOM 0 HG12 ILE A 4 -4.013 15.246 -0.523 1.00 0.52 H new ATOM 0 HG13 ILE A 4 -2.795 15.500 -1.756 1.00 0.52 H new ATOM 0 HG21 ILE A 4 -2.244 14.534 1.061 1.00 12.44 H new ATOM 0 HG22 ILE A 4 -1.180 13.165 0.660 1.00 12.44 H new ATOM 0 HG23 ILE A 4 -0.986 14.720 -0.183 1.00 12.44 H new ATOM 0 HD11 ILE A 4 -5.017 15.280 -2.753 1.00 20.22 H new ATOM 0 HD12 ILE A 4 -3.969 13.934 -3.259 1.00 20.22 H new ATOM 0 HD13 ILE A 4 -5.207 13.675 -2.007 1.00 20.22 H new ATOM 72 N GLY A 5 0.212 13.876 -2.369 1.00 50.44 N ATOM 73 CA GLY A 5 1.132 14.798 -3.010 1.00 23.05 C ATOM 74 C GLY A 5 1.882 15.656 -2.010 1.00 42.21 C ATOM 75 O GLY A 5 2.577 16.599 -2.389 1.00 4.03 O ATOM 0 H GLY A 5 0.637 13.256 -1.679 1.00 50.44 H new ATOM 0 HA2 GLY A 5 1.847 14.235 -3.610 1.00 23.05 H new ATOM 0 HA3 GLY A 5 0.579 15.442 -3.694 1.00 23.05 H new ATOM 79 N VAL A 6 1.740 15.331 -0.729 1.00 64.01 N ATOM 80 CA VAL A 6 2.409 16.079 0.328 1.00 5.43 C ATOM 81 C VAL A 6 3.859 15.633 0.484 1.00 11.45 C ATOM 82 O VAL A 6 4.686 16.359 1.037 1.00 20.43 O ATOM 83 CB VAL A 6 1.685 15.914 1.677 1.00 11.54 C ATOM 84 CG1 VAL A 6 1.774 14.474 2.159 1.00 53.31 C ATOM 85 CG2 VAL A 6 2.263 16.868 2.712 1.00 21.22 C ATOM 0 H VAL A 6 1.167 14.554 -0.398 1.00 64.01 H new ATOM 0 HA VAL A 6 2.384 17.129 0.037 1.00 5.43 H new ATOM 0 HB VAL A 6 0.632 16.160 1.537 1.00 11.54 H new ATOM 0 HG11 VAL A 6 1.257 14.377 3.114 1.00 53.31 H new ATOM 0 HG12 VAL A 6 1.309 13.815 1.426 1.00 53.31 H new ATOM 0 HG13 VAL A 6 2.821 14.196 2.284 1.00 53.31 H new ATOM 0 HG21 VAL A 6 1.740 16.738 3.659 1.00 21.22 H new ATOM 0 HG22 VAL A 6 3.323 16.655 2.851 1.00 21.22 H new ATOM 0 HG23 VAL A 6 2.141 17.895 2.368 1.00 21.22 H new ATOM 95 N ARG A 7 4.160 14.436 -0.007 1.00 30.23 N ATOM 96 CA ARG A 7 5.510 13.892 0.079 1.00 41.31 C ATOM 97 C ARG A 7 6.280 14.144 -1.214 1.00 63.31 C ATOM 98 O ARG A 7 7.306 13.512 -1.472 1.00 32.45 O ATOM 99 CB ARG A 7 5.461 12.392 0.372 1.00 21.33 C ATOM 100 CG ARG A 7 4.866 11.569 -0.759 1.00 11.12 C ATOM 101 CD ARG A 7 5.153 10.086 -0.580 1.00 52.41 C ATOM 102 NE ARG A 7 4.860 9.632 0.777 1.00 45.12 N ATOM 103 CZ ARG A 7 5.217 8.442 1.246 1.00 22.30 C ATOM 104 NH1 ARG A 7 5.876 7.591 0.472 1.00 64.30 N ATOM 105 NH2 ARG A 7 4.915 8.101 2.492 1.00 20.32 N ATOM 0 H ARG A 7 3.487 13.824 -0.469 1.00 30.23 H new ATOM 0 HA ARG A 7 6.027 14.397 0.895 1.00 41.31 H new ATOM 0 HB2 ARG A 7 6.471 12.037 0.576 1.00 21.33 H new ATOM 0 HB3 ARG A 7 4.877 12.226 1.277 1.00 21.33 H new ATOM 0 HG2 ARG A 7 3.789 11.730 -0.800 1.00 11.12 H new ATOM 0 HG3 ARG A 7 5.275 11.908 -1.711 1.00 11.12 H new ATOM 0 HD2 ARG A 7 4.557 9.513 -1.291 1.00 52.41 H new ATOM 0 HD3 ARG A 7 6.200 9.889 -0.810 1.00 52.41 H new ATOM 0 HE ARG A 7 4.354 10.263 1.398 1.00 45.12 H new ATOM 0 HH11 ARG A 7 6.110 7.850 -0.486 1.00 64.30 H new ATOM 0 HH12 ARG A 7 6.149 6.678 0.835 1.00 64.30 H new ATOM 0 HH21 ARG A 7 4.408 8.753 3.091 1.00 20.32 H new ATOM 0 HH22 ARG A 7 5.190 7.187 2.851 1.00 20.32 H new ATOM 119 N LEU A 8 5.780 15.070 -2.024 1.00 75.33 N ATOM 120 CA LEU A 8 6.420 15.405 -3.291 1.00 71.05 C ATOM 121 C LEU A 8 7.618 16.323 -3.070 1.00 73.01 C ATOM 122 O LEU A 8 7.686 17.071 -2.095 1.00 14.41 O ATOM 123 CB LEU A 8 5.416 16.075 -4.231 1.00 40.12 C ATOM 124 CG LEU A 8 4.132 15.293 -4.510 1.00 11.14 C ATOM 125 CD1 LEU A 8 3.109 16.177 -5.207 1.00 23.21 C ATOM 126 CD2 LEU A 8 4.431 14.058 -5.346 1.00 74.34 C ATOM 0 H LEU A 8 4.933 15.603 -1.826 1.00 75.33 H new ATOM 0 HA LEU A 8 6.774 14.480 -3.747 1.00 71.05 H new ATOM 0 HB2 LEU A 8 5.144 17.043 -3.809 1.00 40.12 H new ATOM 0 HB3 LEU A 8 5.913 16.270 -5.181 1.00 40.12 H new ATOM 0 HG LEU A 8 3.712 14.969 -3.558 1.00 11.14 H new ATOM 0 HD11 LEU A 8 2.202 15.603 -5.397 1.00 23.21 H new ATOM 0 HD12 LEU A 8 2.872 17.030 -4.571 1.00 23.21 H new ATOM 0 HD13 LEU A 8 3.519 16.532 -6.153 1.00 23.21 H new ATOM 0 HD21 LEU A 8 3.506 13.514 -5.535 1.00 74.34 H new ATOM 0 HD22 LEU A 8 4.875 14.360 -6.295 1.00 74.34 H new ATOM 0 HD23 LEU A 8 5.127 13.414 -4.808 1.00 74.34 H new ATOM 138 N PRO A 9 8.585 16.268 -3.997 1.00 64.53 N ATOM 139 CA PRO A 9 9.797 17.089 -3.927 1.00 2.40 C ATOM 140 C PRO A 9 9.511 18.567 -4.173 1.00 73.21 C ATOM 141 O PRO A 9 8.563 18.917 -4.875 1.00 61.23 O ATOM 142 CB PRO A 9 10.676 16.522 -5.044 1.00 61.23 C ATOM 143 CG PRO A 9 9.717 15.916 -6.010 1.00 41.31 C ATOM 144 CD PRO A 9 8.571 15.399 -5.186 1.00 72.41 C ATOM 0 HA PRO A 9 10.259 17.049 -2.941 1.00 2.40 H new ATOM 0 HB2 PRO A 9 11.271 17.304 -5.515 1.00 61.23 H new ATOM 0 HB3 PRO A 9 11.374 15.778 -4.660 1.00 61.23 H new ATOM 0 HG2 PRO A 9 9.375 16.654 -6.735 1.00 41.31 H new ATOM 0 HG3 PRO A 9 10.187 15.110 -6.573 1.00 41.31 H new ATOM 0 HD2 PRO A 9 7.626 15.470 -5.724 1.00 72.41 H new ATOM 0 HD3 PRO A 9 8.709 14.351 -4.919 1.00 72.41 H new ATOM 152 N GLY A 10 10.337 19.430 -3.590 1.00 52.43 N ATOM 153 CA GLY A 10 10.155 20.860 -3.759 1.00 41.31 C ATOM 154 C GLY A 10 9.669 21.536 -2.493 1.00 1.55 C ATOM 155 O GLY A 10 8.565 21.265 -2.019 1.00 60.04 O ATOM 0 H GLY A 10 11.129 19.165 -3.004 1.00 52.43 H new ATOM 0 HA2 GLY A 10 11.099 21.309 -4.068 1.00 41.31 H new ATOM 0 HA3 GLY A 10 9.439 21.040 -4.561 1.00 41.31 H new ATOM 159 N HIS A 11 10.496 22.419 -1.940 1.00 55.01 N ATOM 160 CA HIS A 11 10.144 23.136 -0.719 1.00 61.52 C ATOM 161 C HIS A 11 9.797 24.590 -1.023 1.00 62.25 C ATOM 162 O HIS A 11 8.753 25.089 -0.604 1.00 61.55 O ATOM 163 CB HIS A 11 11.296 23.073 0.284 1.00 65.03 C ATOM 164 CG HIS A 11 12.639 23.328 -0.330 1.00 32.42 C ATOM 165 ND1 HIS A 11 13.366 22.353 -0.981 1.00 11.44 N ATOM 166 CD2 HIS A 11 13.385 24.455 -0.390 1.00 50.34 C ATOM 167 CE1 HIS A 11 14.502 22.870 -1.413 1.00 50.35 C ATOM 168 NE2 HIS A 11 14.538 24.145 -1.069 1.00 31.24 N ATOM 0 H HIS A 11 11.414 22.655 -2.318 1.00 55.01 H new ATOM 0 HA HIS A 11 9.267 22.655 -0.285 1.00 61.52 H new ATOM 0 HB2 HIS A 11 11.121 23.805 1.072 1.00 65.03 H new ATOM 0 HB3 HIS A 11 11.302 22.091 0.757 1.00 65.03 H new ATOM 0 HD2 HIS A 11 13.123 25.419 0.020 1.00 50.34 H new ATOM 0 HE1 HIS A 11 15.271 22.340 -1.955 1.00 50.35 H new ATOM 0 HE2 HIS A 11 15.298 24.793 -1.274 1.00 31.24 H new ATOM 176 N GLN A 12 10.680 25.263 -1.754 1.00 1.43 N ATOM 177 CA GLN A 12 10.467 26.661 -2.112 1.00 31.30 C ATOM 178 C GLN A 12 9.183 26.826 -2.918 1.00 14.35 C ATOM 179 O GLN A 12 8.559 27.888 -2.901 1.00 62.14 O ATOM 180 CB GLN A 12 11.657 27.191 -2.913 1.00 3.01 C ATOM 181 CG GLN A 12 12.659 27.967 -2.073 1.00 32.13 C ATOM 182 CD GLN A 12 13.209 29.181 -2.794 1.00 44.13 C ATOM 183 OE1 GLN A 12 12.456 29.991 -3.334 1.00 53.43 O ATOM 184 NE2 GLN A 12 14.531 29.314 -2.807 1.00 74.33 N ATOM 0 H GLN A 12 11.549 24.864 -2.110 1.00 1.43 H new ATOM 0 HA GLN A 12 10.373 27.236 -1.191 1.00 31.30 H new ATOM 0 HB2 GLN A 12 12.166 26.353 -3.389 1.00 3.01 H new ATOM 0 HB3 GLN A 12 11.289 27.835 -3.712 1.00 3.01 H new ATOM 0 HG2 GLN A 12 12.181 28.285 -1.146 1.00 32.13 H new ATOM 0 HG3 GLN A 12 13.483 27.309 -1.797 1.00 32.13 H new ATOM 0 HE21 GLN A 12 15.118 28.619 -2.346 1.00 74.33 H new ATOM 0 HE22 GLN A 12 14.959 30.112 -3.277 1.00 74.33 H new ATOM 193 N LYS A 13 8.792 25.770 -3.622 1.00 72.23 N ATOM 194 CA LYS A 13 7.581 25.797 -4.434 1.00 60.53 C ATOM 195 C LYS A 13 6.336 25.826 -3.554 1.00 11.23 C ATOM 196 O LYS A 13 5.365 26.519 -3.858 1.00 42.54 O ATOM 197 CB LYS A 13 7.536 24.578 -5.359 1.00 54.12 C ATOM 198 CG LYS A 13 8.546 24.636 -6.492 1.00 13.30 C ATOM 199 CD LYS A 13 7.873 24.918 -7.825 1.00 1.30 C ATOM 200 CE LYS A 13 8.895 25.180 -8.921 1.00 20.23 C ATOM 201 NZ LYS A 13 9.061 26.635 -9.189 1.00 11.24 N ATOM 0 H LYS A 13 9.296 24.884 -3.647 1.00 72.23 H new ATOM 0 HA LYS A 13 7.599 26.704 -5.038 1.00 60.53 H new ATOM 0 HB2 LYS A 13 7.715 23.679 -4.770 1.00 54.12 H new ATOM 0 HB3 LYS A 13 6.535 24.489 -5.780 1.00 54.12 H new ATOM 0 HG2 LYS A 13 9.283 25.412 -6.284 1.00 13.30 H new ATOM 0 HG3 LYS A 13 9.085 23.691 -6.549 1.00 13.30 H new ATOM 0 HD2 LYS A 13 7.247 24.070 -8.104 1.00 1.30 H new ATOM 0 HD3 LYS A 13 7.215 25.781 -7.726 1.00 1.30 H new ATOM 0 HE2 LYS A 13 9.855 24.752 -8.632 1.00 20.23 H new ATOM 0 HE3 LYS A 13 8.584 24.676 -9.836 1.00 20.23 H new ATOM 0 HZ1 LYS A 13 9.766 26.771 -9.942 1.00 11.24 H new ATOM 0 HZ2 LYS A 13 8.151 27.039 -9.489 1.00 11.24 H new ATOM 0 HZ3 LYS A 13 9.383 27.113 -8.323 1.00 11.24 H new ATOM 215 N ARG A 14 6.372 25.071 -2.461 1.00 14.24 N ATOM 216 CA ARG A 14 5.246 25.012 -1.536 1.00 71.20 C ATOM 217 C ARG A 14 4.923 26.397 -0.983 1.00 20.31 C ATOM 218 O ARG A 14 3.808 26.648 -0.524 1.00 43.11 O ATOM 219 CB ARG A 14 5.553 24.051 -0.386 1.00 60.42 C ATOM 220 CG ARG A 14 4.376 23.171 0.004 1.00 50.54 C ATOM 221 CD ARG A 14 3.241 23.991 0.598 1.00 43.11 C ATOM 222 NE ARG A 14 3.703 24.868 1.671 1.00 31.50 N ATOM 223 CZ ARG A 14 3.923 24.454 2.914 1.00 15.22 C ATOM 224 NH1 ARG A 14 3.724 23.184 3.239 1.00 41.11 N ATOM 225 NH2 ARG A 14 4.342 25.312 3.836 1.00 41.05 N ATOM 0 H ARG A 14 7.168 24.492 -2.194 1.00 14.24 H new ATOM 0 HA ARG A 14 4.377 24.647 -2.084 1.00 71.20 H new ATOM 0 HB2 ARG A 14 6.392 23.416 -0.669 1.00 60.42 H new ATOM 0 HB3 ARG A 14 5.868 24.628 0.484 1.00 60.42 H new ATOM 0 HG2 ARG A 14 4.017 22.632 -0.873 1.00 50.54 H new ATOM 0 HG3 ARG A 14 4.703 22.423 0.726 1.00 50.54 H new ATOM 0 HD2 ARG A 14 2.778 24.590 -0.186 1.00 43.11 H new ATOM 0 HD3 ARG A 14 2.472 23.321 0.983 1.00 43.11 H new ATOM 0 HE ARG A 14 3.865 25.851 1.454 1.00 31.50 H new ATOM 0 HH11 ARG A 14 3.401 22.522 2.534 1.00 41.11 H new ATOM 0 HH12 ARG A 14 3.894 22.869 4.194 1.00 41.11 H new ATOM 0 HH21 ARG A 14 4.495 26.290 3.590 1.00 41.05 H new ATOM 0 HH22 ARG A 14 4.511 24.993 4.790 1.00 41.05 H new ATOM 239 N ILE A 15 5.905 27.290 -1.029 1.00 42.44 N ATOM 240 CA ILE A 15 5.725 28.649 -0.534 1.00 0.24 C ATOM 241 C ILE A 15 5.132 29.553 -1.609 1.00 62.24 C ATOM 242 O ILE A 15 4.213 30.328 -1.346 1.00 60.43 O ATOM 243 CB ILE A 15 7.056 29.253 -0.049 1.00 24.33 C ATOM 244 CG1 ILE A 15 7.654 28.394 1.068 1.00 62.14 C ATOM 245 CG2 ILE A 15 6.847 30.682 0.429 1.00 22.24 C ATOM 246 CD1 ILE A 15 9.140 28.153 0.915 1.00 73.22 C ATOM 0 H ILE A 15 6.834 27.097 -1.404 1.00 42.44 H new ATOM 0 HA ILE A 15 5.035 28.588 0.307 1.00 0.24 H new ATOM 0 HB ILE A 15 7.756 29.269 -0.884 1.00 24.33 H new ATOM 0 HG12 ILE A 15 7.470 28.879 2.027 1.00 62.14 H new ATOM 0 HG13 ILE A 15 7.139 27.434 1.092 1.00 62.14 H new ATOM 0 HG21 ILE A 15 7.797 31.095 0.769 1.00 22.24 H new ATOM 0 HG22 ILE A 15 6.461 31.287 -0.391 1.00 22.24 H new ATOM 0 HG23 ILE A 15 6.133 30.689 1.253 1.00 22.24 H new ATOM 0 HD11 ILE A 15 9.496 27.537 1.741 1.00 73.22 H new ATOM 0 HD12 ILE A 15 9.330 27.640 -0.028 1.00 73.22 H new ATOM 0 HD13 ILE A 15 9.666 29.108 0.921 1.00 73.22 H new ATOM 258 N ALA A 16 5.664 29.446 -2.823 1.00 13.32 N ATOM 259 CA ALA A 16 5.185 30.251 -3.940 1.00 32.30 C ATOM 260 C ALA A 16 3.759 29.867 -4.321 1.00 12.40 C ATOM 261 O ALA A 16 3.036 30.655 -4.932 1.00 63.25 O ATOM 262 CB ALA A 16 6.112 30.098 -5.136 1.00 61.45 C ATOM 0 H ALA A 16 6.426 28.810 -3.057 1.00 13.32 H new ATOM 0 HA ALA A 16 5.181 31.295 -3.628 1.00 32.30 H new ATOM 0 HB1 ALA A 16 5.742 30.704 -5.963 1.00 61.45 H new ATOM 0 HB2 ALA A 16 7.115 30.428 -4.864 1.00 61.45 H new ATOM 0 HB3 ALA A 16 6.144 29.052 -5.440 1.00 61.45 H new ATOM 268 N TYR A 17 3.360 28.654 -3.957 1.00 23.23 N ATOM 269 CA TYR A 17 2.021 28.165 -4.263 1.00 62.04 C ATOM 270 C TYR A 17 1.074 28.399 -3.090 1.00 61.54 C ATOM 271 O TYR A 17 -0.138 28.520 -3.271 1.00 25.41 O ATOM 272 CB TYR A 17 2.066 26.675 -4.609 1.00 11.55 C ATOM 273 CG TYR A 17 0.753 26.135 -5.129 1.00 63.11 C ATOM 274 CD1 TYR A 17 0.287 26.485 -6.391 1.00 21.45 C ATOM 275 CD2 TYR A 17 -0.021 25.275 -4.360 1.00 0.53 C ATOM 276 CE1 TYR A 17 -0.912 25.994 -6.870 1.00 61.23 C ATOM 277 CE2 TYR A 17 -1.220 24.779 -4.832 1.00 34.32 C ATOM 278 CZ TYR A 17 -1.662 25.141 -6.087 1.00 63.15 C ATOM 279 OH TYR A 17 -2.857 24.649 -6.561 1.00 4.32 O ATOM 0 H TYR A 17 3.945 27.991 -3.449 1.00 23.23 H new ATOM 0 HA TYR A 17 1.647 28.719 -5.124 1.00 62.04 H new ATOM 0 HB2 TYR A 17 2.840 26.508 -5.358 1.00 11.55 H new ATOM 0 HB3 TYR A 17 2.354 26.113 -3.721 1.00 11.55 H new ATOM 0 HD1 TYR A 17 0.872 27.152 -7.007 1.00 21.45 H new ATOM 0 HD2 TYR A 17 0.321 24.990 -3.376 1.00 0.53 H new ATOM 0 HE1 TYR A 17 -1.261 26.276 -7.852 1.00 61.23 H new ATOM 0 HE2 TYR A 17 -1.809 24.111 -4.221 1.00 34.32 H new ATOM 0 HH TYR A 17 -3.259 24.062 -5.887 1.00 4.32 H new ATOM 289 N SER A 18 1.636 28.461 -1.888 1.00 4.33 N ATOM 290 CA SER A 18 0.843 28.677 -0.683 1.00 42.23 C ATOM 291 C SER A 18 0.481 30.151 -0.529 1.00 13.14 C ATOM 292 O SER A 18 -0.522 30.493 0.099 1.00 15.30 O ATOM 293 CB SER A 18 1.609 28.197 0.551 1.00 65.45 C ATOM 294 OG SER A 18 0.945 28.575 1.743 1.00 13.33 O ATOM 0 H SER A 18 2.638 28.365 -1.722 1.00 4.33 H new ATOM 0 HA SER A 18 -0.078 28.102 -0.776 1.00 42.23 H new ATOM 0 HB2 SER A 18 1.714 27.113 0.518 1.00 65.45 H new ATOM 0 HB3 SER A 18 2.615 28.615 0.543 1.00 65.45 H new ATOM 0 HG SER A 18 1.454 28.255 2.517 1.00 13.33 H new ATOM 300 N LEU A 19 1.304 31.020 -1.105 1.00 71.20 N ATOM 301 CA LEU A 19 1.072 32.458 -1.032 1.00 54.24 C ATOM 302 C LEU A 19 0.152 32.919 -2.159 1.00 65.11 C ATOM 303 O LEU A 19 -0.798 33.669 -1.932 1.00 44.32 O ATOM 304 CB LEU A 19 2.400 33.213 -1.101 1.00 40.44 C ATOM 305 CG LEU A 19 2.901 33.812 0.213 1.00 13.34 C ATOM 306 CD1 LEU A 19 2.023 34.980 0.637 1.00 74.52 C ATOM 307 CD2 LEU A 19 2.941 32.750 1.302 1.00 12.13 C ATOM 0 H LEU A 19 2.138 30.754 -1.628 1.00 71.20 H new ATOM 0 HA LEU A 19 0.587 32.675 -0.080 1.00 54.24 H new ATOM 0 HB2 LEU A 19 3.162 32.533 -1.481 1.00 40.44 H new ATOM 0 HB3 LEU A 19 2.300 34.018 -1.829 1.00 40.44 H new ATOM 0 HG LEU A 19 3.914 34.183 0.058 1.00 13.34 H new ATOM 0 HD11 LEU A 19 2.395 35.393 1.574 1.00 74.52 H new ATOM 0 HD12 LEU A 19 2.045 35.751 -0.134 1.00 74.52 H new ATOM 0 HD13 LEU A 19 0.999 34.634 0.774 1.00 74.52 H new ATOM 0 HD21 LEU A 19 3.300 33.194 2.230 1.00 12.13 H new ATOM 0 HD22 LEU A 19 1.939 32.348 1.455 1.00 12.13 H new ATOM 0 HD23 LEU A 19 3.612 31.946 1.001 1.00 12.13 H new ATOM 319 N LEU A 20 0.440 32.464 -3.373 1.00 71.45 N ATOM 320 CA LEU A 20 -0.362 32.827 -4.537 1.00 33.05 C ATOM 321 C LEU A 20 -1.745 32.187 -4.466 1.00 61.40 C ATOM 322 O LEU A 20 -2.692 32.659 -5.093 1.00 41.50 O ATOM 323 CB LEU A 20 0.346 32.399 -5.823 1.00 72.50 C ATOM 324 CG LEU A 20 1.111 33.495 -6.565 1.00 72.12 C ATOM 325 CD1 LEU A 20 0.178 34.634 -6.944 1.00 14.43 C ATOM 326 CD2 LEU A 20 2.265 34.008 -5.716 1.00 70.13 C ATOM 0 H LEU A 20 1.223 31.843 -3.578 1.00 71.45 H new ATOM 0 HA LEU A 20 -0.483 33.910 -4.541 1.00 33.05 H new ATOM 0 HB2 LEU A 20 1.044 31.597 -5.580 1.00 72.50 H new ATOM 0 HB3 LEU A 20 -0.397 31.980 -6.501 1.00 72.50 H new ATOM 0 HG LEU A 20 1.521 33.069 -7.481 1.00 72.12 H new ATOM 0 HD11 LEU A 20 0.740 35.405 -7.471 1.00 14.43 H new ATOM 0 HD12 LEU A 20 -0.614 34.256 -7.591 1.00 14.43 H new ATOM 0 HD13 LEU A 20 -0.262 35.059 -6.042 1.00 14.43 H new ATOM 0 HD21 LEU A 20 2.798 34.788 -6.260 1.00 70.13 H new ATOM 0 HD22 LEU A 20 1.877 34.417 -4.783 1.00 70.13 H new ATOM 0 HD23 LEU A 20 2.948 33.187 -5.496 1.00 70.13 H new ATOM 338 N GLY A 21 -1.854 31.108 -3.696 1.00 4.10 N ATOM 339 CA GLY A 21 -3.124 30.422 -3.556 1.00 35.32 C ATOM 340 C GLY A 21 -4.098 31.179 -2.675 1.00 55.24 C ATOM 341 O GLY A 21 -5.304 31.184 -2.931 1.00 25.14 O ATOM 0 H GLY A 21 -1.085 30.697 -3.167 1.00 4.10 H new ATOM 0 HA2 GLY A 21 -3.567 30.279 -4.542 1.00 35.32 H new ATOM 0 HA3 GLY A 21 -2.954 29.431 -3.136 1.00 35.32 H new ATOM 345 N LEU A 22 -3.578 31.820 -1.635 1.00 4.20 N ATOM 346 CA LEU A 22 -4.410 32.584 -0.712 1.00 21.22 C ATOM 347 C LEU A 22 -4.463 34.054 -1.115 1.00 23.11 C ATOM 348 O LEU A 22 -5.447 34.746 -0.855 1.00 35.45 O ATOM 349 CB LEU A 22 -3.875 32.453 0.715 1.00 1.44 C ATOM 350 CG LEU A 22 -4.927 32.308 1.816 1.00 45.42 C ATOM 351 CD1 LEU A 22 -4.415 31.405 2.927 1.00 74.51 C ATOM 352 CD2 LEU A 22 -5.310 33.673 2.370 1.00 74.32 C ATOM 0 H LEU A 22 -2.583 31.826 -1.409 1.00 4.20 H new ATOM 0 HA LEU A 22 -5.421 32.179 -0.753 1.00 21.22 H new ATOM 0 HB2 LEU A 22 -3.214 31.587 0.756 1.00 1.44 H new ATOM 0 HB3 LEU A 22 -3.266 33.330 0.935 1.00 1.44 H new ATOM 0 HG LEU A 22 -5.817 31.850 1.384 1.00 45.42 H new ATOM 0 HD11 LEU A 22 -5.177 31.313 3.701 1.00 74.51 H new ATOM 0 HD12 LEU A 22 -4.191 30.419 2.520 1.00 74.51 H new ATOM 0 HD13 LEU A 22 -3.510 31.834 3.357 1.00 74.51 H new ATOM 0 HD21 LEU A 22 -6.059 33.551 3.152 1.00 74.32 H new ATOM 0 HD22 LEU A 22 -4.427 34.158 2.786 1.00 74.32 H new ATOM 0 HD23 LEU A 22 -5.719 34.289 1.569 1.00 74.32 H new ATOM 364 N LYS A 23 -3.397 34.525 -1.754 1.00 14.41 N ATOM 365 CA LYS A 23 -3.322 35.912 -2.197 1.00 53.52 C ATOM 366 C LYS A 23 -4.111 36.115 -3.487 1.00 14.03 C ATOM 367 O LYS A 23 -4.412 37.246 -3.870 1.00 74.53 O ATOM 368 CB LYS A 23 -1.864 36.323 -2.410 1.00 5.34 C ATOM 369 CG LYS A 23 -1.069 36.435 -1.120 1.00 12.52 C ATOM 370 CD LYS A 23 -1.327 37.759 -0.419 1.00 52.04 C ATOM 371 CE LYS A 23 -2.222 37.581 0.797 1.00 34.32 C ATOM 372 NZ LYS A 23 -2.686 38.887 1.341 1.00 54.12 N ATOM 0 H LYS A 23 -2.573 33.966 -1.977 1.00 14.41 H new ATOM 0 HA LYS A 23 -3.761 36.539 -1.421 1.00 53.52 H new ATOM 0 HB2 LYS A 23 -1.382 35.595 -3.062 1.00 5.34 H new ATOM 0 HB3 LYS A 23 -1.837 37.282 -2.928 1.00 5.34 H new ATOM 0 HG2 LYS A 23 -1.334 35.613 -0.456 1.00 12.52 H new ATOM 0 HG3 LYS A 23 -0.005 36.339 -1.338 1.00 12.52 H new ATOM 0 HD2 LYS A 23 -0.379 38.200 -0.112 1.00 52.04 H new ATOM 0 HD3 LYS A 23 -1.793 38.456 -1.116 1.00 52.04 H new ATOM 0 HE2 LYS A 23 -3.085 36.973 0.526 1.00 34.32 H new ATOM 0 HE3 LYS A 23 -1.679 37.038 1.571 1.00 34.32 H new ATOM 0 HZ1 LYS A 23 -3.293 38.722 2.169 1.00 54.12 H new ATOM 0 HZ2 LYS A 23 -1.863 39.457 1.623 1.00 54.12 H new ATOM 0 HZ3 LYS A 23 -3.226 39.395 0.611 1.00 54.12 H new ATOM 386 N ASP A 24 -4.445 35.013 -4.150 1.00 45.52 N ATOM 387 CA ASP A 24 -5.201 35.070 -5.396 1.00 13.35 C ATOM 388 C ASP A 24 -6.630 35.542 -5.142 1.00 62.22 C ATOM 389 O ASP A 24 -7.222 36.230 -5.973 1.00 73.30 O ATOM 390 CB ASP A 24 -5.216 33.698 -6.071 1.00 50.33 C ATOM 391 CG ASP A 24 -6.292 33.588 -7.134 1.00 22.22 C ATOM 392 OD1 ASP A 24 -6.069 34.084 -8.258 1.00 62.22 O ATOM 393 OD2 ASP A 24 -7.356 33.005 -6.841 1.00 73.42 O ATOM 0 H ASP A 24 -4.204 34.070 -3.846 1.00 45.52 H new ATOM 0 HA ASP A 24 -4.713 35.786 -6.057 1.00 13.35 H new ATOM 0 HB2 ASP A 24 -4.242 33.508 -6.523 1.00 50.33 H new ATOM 0 HB3 ASP A 24 -5.374 32.927 -5.317 1.00 50.33 H new ATOM 398 N GLN A 25 -7.176 35.166 -3.990 1.00 72.35 N ATOM 399 CA GLN A 25 -8.536 35.549 -3.629 1.00 60.05 C ATOM 400 C GLN A 25 -8.533 36.766 -2.710 1.00 24.42 C ATOM 401 O GLN A 25 -9.472 36.980 -1.944 1.00 54.50 O ATOM 402 CB GLN A 25 -9.254 34.382 -2.949 1.00 5.13 C ATOM 403 CG GLN A 25 -9.903 33.415 -3.925 1.00 31.42 C ATOM 404 CD GLN A 25 -11.272 33.878 -4.382 1.00 34.23 C ATOM 405 OE1 GLN A 25 -12.188 34.036 -3.574 1.00 52.41 O ATOM 406 NE2 GLN A 25 -11.419 34.098 -5.683 1.00 34.00 N ATOM 0 H GLN A 25 -6.698 34.597 -3.291 1.00 72.35 H new ATOM 0 HA GLN A 25 -9.068 35.809 -4.544 1.00 60.05 H new ATOM 0 HB2 GLN A 25 -8.540 33.837 -2.331 1.00 5.13 H new ATOM 0 HB3 GLN A 25 -10.018 34.777 -2.280 1.00 5.13 H new ATOM 0 HG2 GLN A 25 -9.256 33.293 -4.794 1.00 31.42 H new ATOM 0 HG3 GLN A 25 -9.993 32.436 -3.455 1.00 31.42 H new ATOM 0 HE21 GLN A 25 -10.633 33.954 -6.317 1.00 34.00 H new ATOM 0 HE22 GLN A 25 -12.318 34.411 -6.049 1.00 34.00 H new ATOM 415 N VAL A 26 -7.469 37.559 -2.790 1.00 52.10 N ATOM 416 CA VAL A 26 -7.344 38.755 -1.965 1.00 63.04 C ATOM 417 C VAL A 26 -8.357 39.816 -2.378 1.00 54.23 C ATOM 418 O VAL A 26 -8.572 40.012 -3.574 1.00 31.54 O ATOM 419 CB VAL A 26 -5.927 39.352 -2.055 1.00 3.14 C ATOM 420 CG1 VAL A 26 -5.661 39.891 -3.452 1.00 13.31 C ATOM 421 CG2 VAL A 26 -5.741 40.442 -1.010 1.00 35.25 C ATOM 0 H VAL A 26 -6.682 37.395 -3.417 1.00 52.10 H new ATOM 0 HA VAL A 26 -7.539 38.452 -0.936 1.00 63.04 H new ATOM 0 HB VAL A 26 -5.205 38.560 -1.854 1.00 3.14 H new ATOM 0 HG11 VAL A 26 -4.655 40.309 -3.495 1.00 13.31 H new ATOM 0 HG12 VAL A 26 -5.750 39.082 -4.177 1.00 13.31 H new ATOM 0 HG13 VAL A 26 -6.387 40.669 -3.686 1.00 13.31 H new ATOM 0 HG21 VAL A 26 -4.734 40.853 -1.088 1.00 35.25 H new ATOM 0 HG22 VAL A 26 -6.470 41.235 -1.177 1.00 35.25 H new ATOM 0 HG23 VAL A 26 -5.885 40.021 -0.015 1.00 35.25 H new HETATM 431 N NH2 A 27 -8.952 40.472 -1.392 1.00 61.31 N TER 434 NH2 A 27