USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 183 hydrogens (9 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 FME CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ -152:sc= -0.297 (180deg=-1.22) USER MOD Single : A 12 LYS NZ :NH3+ 150:sc= -0.0498 (180deg=-1.02) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 THR OG1 : rot -18:sc= 0.324 USER MOD Single : A 21 LYS NZ :NH3+ -168:sc= -0.0211 (180deg=-0.188) USER MOD ----------------------------------------------------------------- HETATM 1 N FME A 1 5.007 0.447 -1.053 1.00 61.31 N HETATM 2 CN FME A 1 5.132 -0.777 -1.691 1.00 32.23 C HETATM 3 O1 FME A 1 4.197 -1.415 -2.115 1.00 24.42 O HETATM 4 CA FME A 1 3.678 1.101 -1.130 1.00 62.54 C HETATM 5 CB FME A 1 2.871 0.930 0.177 1.00 72.31 C HETATM 6 CG FME A 1 1.385 1.323 0.070 1.00 63.23 C HETATM 7 SD FME A 1 0.440 -0.104 -0.562 1.00 34.41 S HETATM 8 CE FME A 1 -1.134 0.247 0.272 1.00 61.12 C HETATM 9 C FME A 1 3.747 2.532 -1.659 1.00 53.44 C HETATM 10 O FME A 1 4.538 3.356 -1.203 1.00 2.12 O HETATM 0 HG3 FME A 1 1.004 1.625 1.045 1.00 63.23 H new HETATM 0 HG2 FME A 1 1.268 2.177 -0.597 1.00 63.23 H new HETATM 0 HE3 FME A 1 -1.862 -0.522 0.014 1.00 61.12 H new HETATM 0 HE2 FME A 1 -0.981 0.253 1.351 1.00 61.12 H new HETATM 0 HE1 FME A 1 -1.506 1.221 -0.047 1.00 61.12 H new HETATM 0 HCN FME A 1 6.133 -1.189 -1.818 1.00 32.23 H new HETATM 0 HB3 FME A 1 2.936 -0.111 0.495 1.00 72.31 H new HETATM 0 HB2 FME A 1 3.337 1.532 0.957 1.00 72.31 H new HETATM 0 HA FME A 1 3.102 0.571 -1.888 1.00 62.54 H new HETATM 0 H FME A 1 5.788 0.876 -0.556 1.00 61.31 H new ATOM 20 N GLY A 2 2.878 2.821 -2.623 1.00 53.44 N ATOM 21 CA GLY A 2 2.821 4.154 -3.196 1.00 32.22 C ATOM 22 C GLY A 2 3.313 4.190 -4.629 1.00 51.51 C ATOM 23 O GLY A 2 2.924 5.065 -5.403 1.00 51.35 O ATOM 0 H GLY A 2 2.213 2.156 -3.017 1.00 53.44 H new ATOM 0 HA2 GLY A 2 1.795 4.519 -3.158 1.00 32.22 H new ATOM 0 HA3 GLY A 2 3.423 4.832 -2.591 1.00 32.22 H new ATOM 27 N ILE A 3 4.171 3.240 -4.983 1.00 3.02 N ATOM 28 CA ILE A 3 4.717 3.168 -6.332 1.00 42.14 C ATOM 29 C ILE A 3 4.081 2.030 -7.123 1.00 14.11 C ATOM 30 O ILE A 3 3.669 2.212 -8.269 1.00 63.53 O ATOM 31 CB ILE A 3 6.245 2.972 -6.312 1.00 53.41 C ATOM 32 CG1 ILE A 3 6.908 4.054 -5.457 1.00 20.01 C ATOM 33 CG2 ILE A 3 6.800 2.994 -7.728 1.00 44.32 C ATOM 34 CD1 ILE A 3 6.630 5.461 -5.939 1.00 34.52 C ATOM 0 H ILE A 3 4.503 2.509 -4.354 1.00 3.02 H new ATOM 0 HA ILE A 3 4.487 4.117 -6.816 1.00 42.14 H new ATOM 0 HB ILE A 3 6.467 2.000 -5.871 1.00 53.41 H new ATOM 0 HG12 ILE A 3 6.561 3.956 -4.428 1.00 20.01 H new ATOM 0 HG13 ILE A 3 7.985 3.888 -5.447 1.00 20.01 H new ATOM 0 HG21 ILE A 3 7.881 2.854 -7.697 1.00 44.32 H new ATOM 0 HG22 ILE A 3 6.347 2.191 -8.309 1.00 44.32 H new ATOM 0 HG23 ILE A 3 6.571 3.953 -8.194 1.00 44.32 H new ATOM 0 HD11 ILE A 3 7.131 6.175 -5.286 1.00 34.52 H new ATOM 0 HD12 ILE A 3 7.002 5.577 -6.957 1.00 34.52 H new ATOM 0 HD13 ILE A 3 5.556 5.646 -5.922 1.00 34.52 H new ATOM 46 N ILE A 4 4.001 0.858 -6.502 1.00 64.13 N ATOM 47 CA ILE A 4 3.412 -0.309 -7.147 1.00 51.10 C ATOM 48 C ILE A 4 1.889 -0.249 -7.105 1.00 73.40 C ATOM 49 O ILE A 4 1.211 -0.842 -7.944 1.00 31.44 O ATOM 50 CB ILE A 4 3.882 -1.617 -6.483 1.00 12.42 C ATOM 51 CG1 ILE A 4 5.408 -1.719 -6.532 1.00 34.51 C ATOM 52 CG2 ILE A 4 3.242 -2.817 -7.165 1.00 3.30 C ATOM 53 CD1 ILE A 4 6.095 -1.075 -5.348 1.00 61.44 C ATOM 0 H ILE A 4 4.337 0.691 -5.553 1.00 64.13 H new ATOM 0 HA ILE A 4 3.746 -0.298 -8.185 1.00 51.10 H new ATOM 0 HB ILE A 4 3.571 -1.610 -5.438 1.00 12.42 H new ATOM 0 HG12 ILE A 4 5.692 -2.770 -6.579 1.00 34.51 H new ATOM 0 HG13 ILE A 4 5.766 -1.250 -7.449 1.00 34.51 H new ATOM 0 HG21 ILE A 4 3.584 -3.734 -6.685 1.00 3.30 H new ATOM 0 HG22 ILE A 4 2.157 -2.747 -7.082 1.00 3.30 H new ATOM 0 HG23 ILE A 4 3.526 -2.831 -8.217 1.00 3.30 H new ATOM 0 HD11 ILE A 4 7.175 -1.185 -5.449 1.00 61.44 H new ATOM 0 HD12 ILE A 4 5.840 -0.016 -5.312 1.00 61.44 H new ATOM 0 HD13 ILE A 4 5.766 -1.559 -4.429 1.00 61.44 H new ATOM 65 N ALA A 5 1.357 0.472 -6.124 1.00 1.23 N ATOM 66 CA ALA A 5 -0.086 0.613 -5.974 1.00 70.15 C ATOM 67 C ALA A 5 -0.627 1.712 -6.883 1.00 33.23 C ATOM 68 O ALA A 5 -1.799 1.699 -7.258 1.00 42.41 O ATOM 69 CB ALA A 5 -0.441 0.902 -4.523 1.00 42.35 C ATOM 0 H ALA A 5 1.904 0.968 -5.421 1.00 1.23 H new ATOM 0 HA ALA A 5 -0.551 -0.328 -6.269 1.00 70.15 H new ATOM 0 HB1 ALA A 5 -1.522 1.005 -4.426 1.00 42.35 H new ATOM 0 HB2 ALA A 5 -0.097 0.081 -3.894 1.00 42.35 H new ATOM 0 HB3 ALA A 5 0.041 1.827 -4.208 1.00 42.35 H new ATOM 75 N GLY A 6 0.234 2.662 -7.232 1.00 42.51 N ATOM 76 CA GLY A 6 -0.177 3.756 -8.093 1.00 1.10 C ATOM 77 C GLY A 6 0.200 3.526 -9.543 1.00 24.11 C ATOM 78 O GLY A 6 -0.367 4.144 -10.444 1.00 71.33 O ATOM 0 H GLY A 6 1.209 2.694 -6.934 1.00 42.51 H new ATOM 0 HA2 GLY A 6 -1.256 3.887 -8.018 1.00 1.10 H new ATOM 0 HA3 GLY A 6 0.282 4.681 -7.744 1.00 1.10 H new ATOM 82 N ILE A 7 1.161 2.636 -9.769 1.00 3.45 N ATOM 83 CA ILE A 7 1.614 2.327 -11.119 1.00 53.32 C ATOM 84 C ILE A 7 0.446 1.916 -12.010 1.00 11.35 C ATOM 85 O ILE A 7 0.452 2.170 -13.214 1.00 73.15 O ATOM 86 CB ILE A 7 2.664 1.201 -11.117 1.00 42.12 C ATOM 87 CG1 ILE A 7 3.248 1.016 -12.519 1.00 73.24 C ATOM 88 CG2 ILE A 7 2.048 -0.097 -10.618 1.00 71.22 C ATOM 89 CD1 ILE A 7 4.042 2.208 -13.006 1.00 33.21 C ATOM 0 H ILE A 7 1.641 2.116 -9.034 1.00 3.45 H new ATOM 0 HA ILE A 7 2.068 3.235 -11.515 1.00 53.32 H new ATOM 0 HB ILE A 7 3.473 1.480 -10.441 1.00 42.12 H new ATOM 0 HG12 ILE A 7 3.891 0.136 -12.523 1.00 73.24 H new ATOM 0 HG13 ILE A 7 2.436 0.820 -13.219 1.00 73.24 H new ATOM 0 HG21 ILE A 7 2.803 -0.883 -10.623 1.00 71.22 H new ATOM 0 HG22 ILE A 7 1.676 0.043 -9.603 1.00 71.22 H new ATOM 0 HG23 ILE A 7 1.223 -0.383 -11.270 1.00 71.22 H new ATOM 0 HD11 ILE A 7 4.426 2.006 -14.006 1.00 33.21 H new ATOM 0 HD12 ILE A 7 3.398 3.087 -13.035 1.00 33.21 H new ATOM 0 HD13 ILE A 7 4.876 2.392 -12.328 1.00 33.21 H new ATOM 101 N ILE A 8 -0.555 1.282 -11.408 1.00 1.20 N ATOM 102 CA ILE A 8 -1.731 0.839 -12.146 1.00 31.11 C ATOM 103 C ILE A 8 -2.645 2.013 -12.481 1.00 23.12 C ATOM 104 O ILE A 8 -3.389 1.975 -13.461 1.00 14.04 O ATOM 105 CB ILE A 8 -2.532 -0.210 -11.351 1.00 41.25 C ATOM 106 CG1 ILE A 8 -3.125 0.419 -10.089 1.00 31.31 C ATOM 107 CG2 ILE A 8 -1.646 -1.394 -10.994 1.00 43.32 C ATOM 108 CD1 ILE A 8 -4.568 0.843 -10.246 1.00 54.42 C ATOM 0 H ILE A 8 -0.575 1.064 -10.412 1.00 1.20 H new ATOM 0 HA ILE A 8 -1.372 0.387 -13.070 1.00 31.11 H new ATOM 0 HB ILE A 8 -3.351 -0.570 -11.974 1.00 41.25 H new ATOM 0 HG12 ILE A 8 -3.052 -0.295 -9.268 1.00 31.31 H new ATOM 0 HG13 ILE A 8 -2.528 1.287 -9.811 1.00 31.31 H new ATOM 0 HG21 ILE A 8 -2.226 -2.126 -10.433 1.00 43.32 H new ATOM 0 HG22 ILE A 8 -1.268 -1.854 -11.907 1.00 43.32 H new ATOM 0 HG23 ILE A 8 -0.809 -1.052 -10.386 1.00 43.32 H new ATOM 0 HD11 ILE A 8 -4.922 1.280 -9.313 1.00 54.42 H new ATOM 0 HD12 ILE A 8 -4.646 1.581 -11.045 1.00 54.42 H new ATOM 0 HD13 ILE A 8 -5.178 -0.026 -10.494 1.00 54.42 H new ATOM 120 N LYS A 9 -2.582 3.057 -11.662 1.00 4.15 N ATOM 121 CA LYS A 9 -3.400 4.245 -11.871 1.00 53.31 C ATOM 122 C LYS A 9 -2.758 5.175 -12.896 1.00 21.22 C ATOM 123 O LYS A 9 -3.418 6.053 -13.452 1.00 62.42 O ATOM 124 CB LYS A 9 -3.604 4.989 -10.549 1.00 50.02 C ATOM 125 CG LYS A 9 -4.831 4.534 -9.778 1.00 23.41 C ATOM 126 CD LYS A 9 -5.413 5.660 -8.941 1.00 53.22 C ATOM 127 CE LYS A 9 -6.385 6.508 -9.747 1.00 50.25 C ATOM 128 NZ LYS A 9 -5.690 7.600 -10.484 1.00 24.13 N ATOM 0 H LYS A 9 -1.972 3.104 -10.846 1.00 4.15 H new ATOM 0 HA LYS A 9 -4.369 3.925 -12.254 1.00 53.31 H new ATOM 0 HB2 LYS A 9 -2.721 4.852 -9.925 1.00 50.02 H new ATOM 0 HB3 LYS A 9 -3.688 6.057 -10.752 1.00 50.02 H new ATOM 0 HG2 LYS A 9 -5.586 4.170 -10.475 1.00 23.41 H new ATOM 0 HG3 LYS A 9 -4.566 3.698 -9.131 1.00 23.41 H new ATOM 0 HD2 LYS A 9 -5.925 5.243 -8.074 1.00 53.22 H new ATOM 0 HD3 LYS A 9 -4.606 6.289 -8.563 1.00 53.22 H new ATOM 0 HE2 LYS A 9 -6.919 5.874 -10.455 1.00 50.25 H new ATOM 0 HE3 LYS A 9 -7.131 6.938 -9.079 1.00 50.25 H new ATOM 0 HZ1 LYS A 9 -6.342 8.399 -10.617 1.00 24.13 H new ATOM 0 HZ2 LYS A 9 -4.863 7.915 -9.938 1.00 24.13 H new ATOM 0 HZ3 LYS A 9 -5.379 7.249 -11.412 1.00 24.13 H new ATOM 142 N VAL A 10 -1.467 4.975 -13.142 1.00 1.33 N ATOM 143 CA VAL A 10 -0.736 5.794 -14.102 1.00 30.03 C ATOM 144 C VAL A 10 -0.481 5.029 -15.395 1.00 75.53 C ATOM 145 O VAL A 10 -0.295 5.626 -16.456 1.00 14.44 O ATOM 146 CB VAL A 10 0.611 6.268 -13.525 1.00 22.54 C ATOM 147 CG1 VAL A 10 1.313 7.199 -14.501 1.00 54.31 C ATOM 148 CG2 VAL A 10 0.405 6.948 -12.180 1.00 54.30 C ATOM 0 H VAL A 10 -0.906 4.253 -12.690 1.00 1.33 H new ATOM 0 HA VAL A 10 -1.358 6.664 -14.314 1.00 30.03 H new ATOM 0 HB VAL A 10 1.247 5.396 -13.372 1.00 22.54 H new ATOM 0 HG11 VAL A 10 2.263 7.523 -14.076 1.00 54.31 H new ATOM 0 HG12 VAL A 10 1.496 6.673 -15.438 1.00 54.31 H new ATOM 0 HG13 VAL A 10 0.684 8.069 -14.690 1.00 54.31 H new ATOM 0 HG21 VAL A 10 1.367 7.276 -11.787 1.00 54.30 H new ATOM 0 HG22 VAL A 10 -0.249 7.811 -12.305 1.00 54.30 H new ATOM 0 HG23 VAL A 10 -0.051 6.245 -11.483 1.00 54.30 H new ATOM 158 N ILE A 11 -0.475 3.703 -15.301 1.00 11.24 N ATOM 159 CA ILE A 11 -0.245 2.856 -16.464 1.00 61.20 C ATOM 160 C ILE A 11 -1.176 3.233 -17.612 1.00 5.14 C ATOM 161 O ILE A 11 -0.832 3.074 -18.783 1.00 65.20 O ATOM 162 CB ILE A 11 -0.445 1.367 -16.124 1.00 64.04 C ATOM 163 CG1 ILE A 11 0.030 0.489 -17.284 1.00 72.21 C ATOM 164 CG2 ILE A 11 -1.906 1.088 -15.805 1.00 24.13 C ATOM 165 CD1 ILE A 11 1.521 0.565 -17.529 1.00 75.02 C ATOM 0 H ILE A 11 -0.627 3.193 -14.431 1.00 11.24 H new ATOM 0 HA ILE A 11 0.789 3.015 -16.771 1.00 61.20 H new ATOM 0 HB ILE A 11 0.151 1.127 -15.243 1.00 64.04 H new ATOM 0 HG12 ILE A 11 -0.244 -0.546 -17.081 1.00 72.21 H new ATOM 0 HG13 ILE A 11 -0.495 0.786 -18.192 1.00 72.21 H new ATOM 0 HG21 ILE A 11 -2.031 0.032 -15.567 1.00 24.13 H new ATOM 0 HG22 ILE A 11 -2.214 1.691 -14.951 1.00 24.13 H new ATOM 0 HG23 ILE A 11 -2.522 1.341 -16.668 1.00 24.13 H new ATOM 0 HD11 ILE A 11 1.786 -0.082 -18.365 1.00 75.02 H new ATOM 0 HD12 ILE A 11 1.799 1.592 -17.763 1.00 75.02 H new ATOM 0 HD13 ILE A 11 2.054 0.240 -16.635 1.00 75.02 H new ATOM 177 N LYS A 12 -2.356 3.736 -17.268 1.00 12.24 N ATOM 178 CA LYS A 12 -3.337 4.140 -18.268 1.00 11.21 C ATOM 179 C LYS A 12 -2.900 5.420 -18.973 1.00 3.21 C ATOM 180 O LYS A 12 -2.939 5.509 -20.200 1.00 62.51 O ATOM 181 CB LYS A 12 -4.706 4.347 -17.616 1.00 21.05 C ATOM 182 CG LYS A 12 -5.132 3.198 -16.719 1.00 30.44 C ATOM 183 CD LYS A 12 -5.425 1.942 -17.523 1.00 21.15 C ATOM 184 CE LYS A 12 -6.880 1.888 -17.961 1.00 34.52 C ATOM 185 NZ LYS A 12 -7.097 2.592 -19.255 1.00 64.40 N ATOM 0 H LYS A 12 -2.657 3.874 -16.303 1.00 12.24 H new ATOM 0 HA LYS A 12 -3.411 3.344 -19.009 1.00 11.21 H new ATOM 0 HB2 LYS A 12 -4.685 5.266 -17.030 1.00 21.05 H new ATOM 0 HB3 LYS A 12 -5.454 4.484 -18.397 1.00 21.05 H new ATOM 0 HG2 LYS A 12 -4.346 2.991 -15.993 1.00 30.44 H new ATOM 0 HG3 LYS A 12 -6.019 3.485 -16.155 1.00 30.44 H new ATOM 0 HD2 LYS A 12 -4.778 1.911 -18.400 1.00 21.15 H new ATOM 0 HD3 LYS A 12 -5.191 1.062 -16.924 1.00 21.15 H new ATOM 0 HE2 LYS A 12 -7.192 0.848 -18.057 1.00 34.52 H new ATOM 0 HE3 LYS A 12 -7.507 2.339 -17.192 1.00 34.52 H new ATOM 0 HZ1 LYS A 12 -7.885 2.145 -19.765 1.00 64.40 H new ATOM 0 HZ2 LYS A 12 -7.324 3.590 -19.073 1.00 64.40 H new ATOM 0 HZ3 LYS A 12 -6.233 2.533 -19.831 1.00 64.40 H new ATOM 199 N SER A 13 -2.482 6.409 -18.189 1.00 51.11 N ATOM 200 CA SER A 13 -2.039 7.685 -18.739 1.00 13.23 C ATOM 201 C SER A 13 -0.699 7.534 -19.451 1.00 4.01 C ATOM 202 O SER A 13 -0.378 8.296 -20.364 1.00 70.33 O ATOM 203 CB SER A 13 -1.925 8.731 -17.628 1.00 24.33 C ATOM 204 OG SER A 13 -1.471 9.972 -18.140 1.00 63.51 O ATOM 0 H SER A 13 -2.441 6.351 -17.171 1.00 51.11 H new ATOM 0 HA SER A 13 -2.781 8.017 -19.466 1.00 13.23 H new ATOM 0 HB2 SER A 13 -2.895 8.865 -17.149 1.00 24.33 H new ATOM 0 HB3 SER A 13 -1.237 8.377 -16.860 1.00 24.33 H new ATOM 0 HG SER A 13 -1.408 10.623 -17.411 1.00 63.51 H new ATOM 210 N LEU A 14 0.081 6.546 -19.026 1.00 63.14 N ATOM 211 CA LEU A 14 1.389 6.293 -19.623 1.00 15.05 C ATOM 212 C LEU A 14 1.246 5.793 -21.056 1.00 74.14 C ATOM 213 O LEU A 14 1.904 6.295 -21.968 1.00 14.52 O ATOM 214 CB LEU A 14 2.162 5.270 -18.788 1.00 41.44 C ATOM 215 CG LEU A 14 3.625 5.056 -19.178 1.00 21.44 C ATOM 216 CD1 LEU A 14 4.380 6.376 -19.167 1.00 33.00 C ATOM 217 CD2 LEU A 14 4.285 4.055 -18.240 1.00 71.44 C ATOM 0 H LEU A 14 -0.169 5.907 -18.271 1.00 63.14 H new ATOM 0 HA LEU A 14 1.942 7.232 -19.640 1.00 15.05 H new ATOM 0 HB2 LEU A 14 2.127 5.581 -17.744 1.00 41.44 H new ATOM 0 HB3 LEU A 14 1.645 4.312 -18.853 1.00 41.44 H new ATOM 0 HG LEU A 14 3.656 4.652 -20.190 1.00 21.44 H new ATOM 0 HD11 LEU A 14 5.419 6.203 -19.447 1.00 33.00 H new ATOM 0 HD12 LEU A 14 3.922 7.063 -19.878 1.00 33.00 H new ATOM 0 HD13 LEU A 14 4.341 6.809 -18.168 1.00 33.00 H new ATOM 0 HD21 LEU A 14 5.326 3.914 -18.532 1.00 71.44 H new ATOM 0 HD22 LEU A 14 4.242 4.431 -17.218 1.00 71.44 H new ATOM 0 HD23 LEU A 14 3.760 3.101 -18.298 1.00 71.44 H new ATOM 229 N ILE A 15 0.381 4.803 -21.249 1.00 31.44 N ATOM 230 CA ILE A 15 0.149 4.237 -22.572 1.00 44.31 C ATOM 231 C ILE A 15 -0.445 5.276 -23.517 1.00 43.13 C ATOM 232 O ILE A 15 -0.277 5.190 -24.733 1.00 53.23 O ATOM 233 CB ILE A 15 -0.792 3.020 -22.508 1.00 13.43 C ATOM 234 CG1 ILE A 15 -0.207 1.943 -21.592 1.00 61.15 C ATOM 235 CG2 ILE A 15 -1.035 2.464 -23.903 1.00 24.33 C ATOM 236 CD1 ILE A 15 -1.228 0.931 -21.120 1.00 44.34 C ATOM 0 H ILE A 15 -0.171 4.376 -20.505 1.00 31.44 H new ATOM 0 HA ILE A 15 1.119 3.915 -22.952 1.00 44.31 H new ATOM 0 HB ILE A 15 -1.749 3.340 -22.095 1.00 13.43 H new ATOM 0 HG12 ILE A 15 0.591 1.422 -22.121 1.00 61.15 H new ATOM 0 HG13 ILE A 15 0.246 2.422 -20.724 1.00 61.15 H new ATOM 0 HG21 ILE A 15 -1.702 1.604 -23.841 1.00 24.33 H new ATOM 0 HG22 ILE A 15 -1.491 3.233 -24.527 1.00 24.33 H new ATOM 0 HG23 ILE A 15 -0.086 2.156 -24.342 1.00 24.33 H new ATOM 0 HD11 ILE A 15 -0.743 0.198 -20.475 1.00 44.34 H new ATOM 0 HD12 ILE A 15 -2.014 1.440 -20.563 1.00 44.34 H new ATOM 0 HD13 ILE A 15 -1.663 0.424 -21.981 1.00 44.34 H new ATOM 248 N GLU A 16 -1.138 6.258 -22.949 1.00 5.02 N ATOM 249 CA GLU A 16 -1.755 7.314 -23.742 1.00 15.33 C ATOM 250 C GLU A 16 -0.695 8.211 -24.375 1.00 20.34 C ATOM 251 O GLU A 16 -0.607 8.316 -25.598 1.00 10.05 O ATOM 252 CB GLU A 16 -2.694 8.153 -22.872 1.00 34.43 C ATOM 253 CG GLU A 16 -3.863 8.750 -23.638 1.00 21.33 C ATOM 254 CD GLU A 16 -3.422 9.748 -24.690 1.00 5.41 C ATOM 255 OE1 GLU A 16 -2.521 10.562 -24.394 1.00 62.52 O ATOM 256 OE2 GLU A 16 -3.976 9.717 -25.808 1.00 54.30 O ATOM 0 H GLU A 16 -1.286 6.344 -21.943 1.00 5.02 H new ATOM 0 HA GLU A 16 -2.331 6.844 -24.539 1.00 15.33 H new ATOM 0 HB2 GLU A 16 -3.080 7.531 -22.064 1.00 34.43 H new ATOM 0 HB3 GLU A 16 -2.124 8.959 -22.410 1.00 34.43 H new ATOM 0 HG2 GLU A 16 -4.426 7.949 -24.116 1.00 21.33 H new ATOM 0 HG3 GLU A 16 -4.539 9.241 -22.938 1.00 21.33 H new ATOM 263 N GLN A 17 0.107 8.854 -23.532 1.00 52.22 N ATOM 264 CA GLN A 17 1.160 9.742 -24.009 1.00 43.50 C ATOM 265 C GLN A 17 2.093 9.014 -24.971 1.00 21.44 C ATOM 266 O GLN A 17 2.497 9.563 -25.996 1.00 21.21 O ATOM 267 CB GLN A 17 1.959 10.300 -22.830 1.00 12.24 C ATOM 268 CG GLN A 17 2.469 9.229 -21.879 1.00 61.14 C ATOM 269 CD GLN A 17 3.216 9.808 -20.694 1.00 61.11 C ATOM 270 OE1 GLN A 17 4.442 9.921 -20.713 1.00 61.41 O ATOM 271 NE2 GLN A 17 2.479 10.179 -19.654 1.00 3.14 N ATOM 0 H GLN A 17 0.048 8.777 -22.517 1.00 52.22 H new ATOM 0 HA GLN A 17 0.689 10.567 -24.543 1.00 43.50 H new ATOM 0 HB2 GLN A 17 2.807 10.868 -23.213 1.00 12.24 H new ATOM 0 HB3 GLN A 17 1.332 10.998 -22.275 1.00 12.24 H new ATOM 0 HG2 GLN A 17 1.627 8.637 -21.519 1.00 61.14 H new ATOM 0 HG3 GLN A 17 3.127 8.550 -22.422 1.00 61.14 H new ATOM 0 HE21 GLN A 17 1.466 10.067 -19.681 1.00 3.14 H new ATOM 0 HE22 GLN A 17 2.926 10.576 -18.828 1.00 3.14 H new ATOM 280 N PHE A 18 2.432 7.774 -24.633 1.00 31.22 N ATOM 281 CA PHE A 18 3.319 6.970 -25.466 1.00 34.22 C ATOM 282 C PHE A 18 2.790 6.881 -26.895 1.00 23.15 C ATOM 283 O PHE A 18 3.387 7.424 -27.825 1.00 11.10 O ATOM 284 CB PHE A 18 3.471 5.565 -24.878 1.00 13.30 C ATOM 285 CG PHE A 18 4.766 5.359 -24.146 1.00 61.23 C ATOM 286 CD1 PHE A 18 5.782 4.603 -24.709 1.00 41.21 C ATOM 287 CD2 PHE A 18 4.968 5.920 -22.896 1.00 34.25 C ATOM 288 CE1 PHE A 18 6.976 4.411 -24.039 1.00 15.53 C ATOM 289 CE2 PHE A 18 6.159 5.732 -22.221 1.00 30.14 C ATOM 290 CZ PHE A 18 7.164 4.976 -22.792 1.00 73.23 C ATOM 0 H PHE A 18 2.106 7.304 -23.788 1.00 31.22 H new ATOM 0 HA PHE A 18 4.295 7.455 -25.488 1.00 34.22 H new ATOM 0 HB2 PHE A 18 2.643 5.374 -24.196 1.00 13.30 H new ATOM 0 HB3 PHE A 18 3.397 4.833 -25.682 1.00 13.30 H new ATOM 0 HD1 PHE A 18 5.639 4.158 -25.683 1.00 41.21 H new ATOM 0 HD2 PHE A 18 4.186 6.511 -22.444 1.00 34.25 H new ATOM 0 HE1 PHE A 18 7.760 3.821 -24.489 1.00 15.53 H new ATOM 0 HE2 PHE A 18 6.304 6.176 -21.247 1.00 30.14 H new ATOM 0 HZ PHE A 18 8.095 4.827 -22.265 1.00 73.23 H new ATOM 300 N THR A 19 1.666 6.191 -27.062 1.00 22.13 N ATOM 301 CA THR A 19 1.058 6.028 -28.376 1.00 15.41 C ATOM 302 C THR A 19 0.871 7.375 -29.066 1.00 23.21 C ATOM 303 O THR A 19 0.731 8.406 -28.409 1.00 74.44 O ATOM 304 CB THR A 19 -0.307 5.321 -28.279 1.00 73.22 C ATOM 305 OG1 THR A 19 -1.224 6.125 -27.528 1.00 62.12 O ATOM 306 CG2 THR A 19 -0.164 3.957 -27.621 1.00 33.11 C ATOM 0 H THR A 19 1.159 5.736 -26.303 1.00 22.13 H new ATOM 0 HA THR A 19 1.738 5.412 -28.965 1.00 15.41 H new ATOM 0 HB THR A 19 -0.691 5.181 -29.289 1.00 73.22 H new ATOM 0 HG1 THR A 19 -0.726 6.784 -27.001 1.00 62.12 H new ATOM 0 HG21 THR A 19 -1.141 3.477 -27.563 1.00 33.11 H new ATOM 0 HG22 THR A 19 0.511 3.337 -28.211 1.00 33.11 H new ATOM 0 HG23 THR A 19 0.240 4.078 -26.616 1.00 33.11 H new ATOM 314 N GLY A 20 0.871 7.358 -30.396 1.00 11.45 N ATOM 315 CA GLY A 20 0.700 8.585 -31.152 1.00 65.25 C ATOM 316 C GLY A 20 -0.614 8.623 -31.907 1.00 22.42 C ATOM 317 O GLY A 20 -1.160 9.696 -32.165 1.00 63.52 O ATOM 0 H GLY A 20 0.986 6.518 -30.962 1.00 11.45 H new ATOM 0 HA2 GLY A 20 0.750 9.436 -30.473 1.00 65.25 H new ATOM 0 HA3 GLY A 20 1.524 8.691 -31.858 1.00 65.25 H new ATOM 321 N LYS A 21 -1.124 7.449 -32.263 1.00 23.50 N ATOM 322 CA LYS A 21 -2.382 7.350 -32.993 1.00 11.12 C ATOM 323 C LYS A 21 -3.420 6.576 -32.186 1.00 41.12 C ATOM 324 O LYS A 21 -3.076 5.822 -31.276 1.00 32.23 O ATOM 325 CB LYS A 21 -2.159 6.668 -34.345 1.00 13.33 C ATOM 326 CG LYS A 21 -1.459 7.551 -35.363 1.00 24.00 C ATOM 327 CD LYS A 21 -1.772 7.119 -36.785 1.00 74.35 C ATOM 328 CE LYS A 21 -0.954 7.903 -37.800 1.00 14.33 C ATOM 329 NZ LYS A 21 -1.086 9.373 -37.600 1.00 42.24 N ATOM 0 H LYS A 21 -0.685 6.552 -32.057 1.00 23.50 H new ATOM 0 HA LYS A 21 -2.757 8.360 -33.160 1.00 11.12 H new ATOM 0 HB2 LYS A 21 -1.569 5.764 -34.194 1.00 13.33 H new ATOM 0 HB3 LYS A 21 -3.122 6.356 -34.748 1.00 13.33 H new ATOM 0 HG2 LYS A 21 -1.767 8.587 -35.220 1.00 24.00 H new ATOM 0 HG3 LYS A 21 -0.382 7.513 -35.199 1.00 24.00 H new ATOM 0 HD2 LYS A 21 -1.567 6.054 -36.896 1.00 74.35 H new ATOM 0 HD3 LYS A 21 -2.834 7.262 -36.984 1.00 74.35 H new ATOM 0 HE2 LYS A 21 0.095 7.618 -37.719 1.00 14.33 H new ATOM 0 HE3 LYS A 21 -1.279 7.643 -38.807 1.00 14.33 H new ATOM 0 HZ1 LYS A 21 -0.687 9.872 -38.421 1.00 42.24 H new ATOM 0 HZ2 LYS A 21 -2.091 9.621 -37.499 1.00 42.24 H new ATOM 0 HZ3 LYS A 21 -0.572 9.654 -36.741 1.00 42.24 H new TER 343 LYS A 21