USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 201 hydrogens (0 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 18 SER OG : rot -36:sc= 0.355 USER MOD Single : A 19 THR OG1 : rot -108:sc= 1.1 USER MOD Single : A 20 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 24 SER OG : rot -14:sc= 0.904 USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 THR OG1 : rot -69:sc= 1.14 USER MOD Single : A 28 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -4.38! C(o=-4.4!,f=-2.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 2 0.615 -25.753 -2.525 1.00 0.00 N ATOM 2 CA ALA A 2 0.299 -24.616 -3.436 1.00 0.00 C ATOM 3 C ALA A 2 -0.071 -23.386 -2.606 1.00 0.00 C ATOM 4 O ALA A 2 -0.247 -23.466 -1.408 1.00 0.00 O ATOM 5 CB ALA A 2 -0.877 -24.996 -4.337 1.00 0.00 C ATOM 0 HA ALA A 2 1.170 -24.391 -4.052 1.00 0.00 H new ATOM 0 HB1 ALA A 2 -1.108 -24.165 -5.003 1.00 0.00 H new ATOM 0 HB2 ALA A 2 -0.614 -25.873 -4.929 1.00 0.00 H new ATOM 0 HB3 ALA A 2 -1.748 -25.222 -3.722 1.00 0.00 H new ATOM 11 N VAL A 3 -0.189 -22.251 -3.242 1.00 0.00 N ATOM 12 CA VAL A 3 -0.548 -21.000 -2.515 1.00 0.00 C ATOM 13 C VAL A 3 0.476 -20.714 -1.413 1.00 0.00 C ATOM 14 O VAL A 3 0.565 -21.414 -0.424 1.00 0.00 O ATOM 15 CB VAL A 3 -1.949 -21.128 -1.900 1.00 0.00 C ATOM 16 CG1 VAL A 3 -2.436 -19.754 -1.426 1.00 0.00 C ATOM 17 CG2 VAL A 3 -2.917 -21.678 -2.949 1.00 0.00 C ATOM 0 H VAL A 3 -0.050 -22.137 -4.246 1.00 0.00 H new ATOM 0 HA VAL A 3 -0.545 -20.173 -3.226 1.00 0.00 H new ATOM 0 HB VAL A 3 -1.907 -21.807 -1.049 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -3.431 -19.851 -0.991 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -1.748 -19.363 -0.676 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -2.476 -19.070 -2.274 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -3.912 -21.769 -2.513 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -2.955 -20.999 -3.801 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -2.575 -22.658 -3.281 1.00 0.00 H new ATOM 27 N GLY A 4 1.224 -19.670 -1.579 1.00 0.00 N ATOM 28 CA GLY A 4 2.236 -19.280 -0.554 1.00 0.00 C ATOM 29 C GLY A 4 3.087 -18.106 -1.039 1.00 0.00 C ATOM 30 O GLY A 4 3.313 -17.161 -0.317 1.00 0.00 O ATOM 0 H GLY A 4 1.182 -19.056 -2.392 1.00 0.00 H new ATOM 0 HA2 GLY A 4 1.732 -19.009 0.374 1.00 0.00 H new ATOM 0 HA3 GLY A 4 2.879 -20.131 -0.331 1.00 0.00 H new ATOM 34 N ILE A 5 3.573 -18.152 -2.247 1.00 0.00 N ATOM 35 CA ILE A 5 4.420 -17.042 -2.763 1.00 0.00 C ATOM 36 C ILE A 5 3.578 -15.771 -2.905 1.00 0.00 C ATOM 37 O ILE A 5 4.052 -14.671 -2.701 1.00 0.00 O ATOM 38 CB ILE A 5 5.012 -17.477 -4.114 1.00 0.00 C ATOM 39 CG1 ILE A 5 5.586 -18.905 -4.009 1.00 0.00 C ATOM 40 CG2 ILE A 5 6.117 -16.504 -4.537 1.00 0.00 C ATOM 41 CD1 ILE A 5 6.564 -19.028 -2.828 1.00 0.00 C ATOM 0 H ILE A 5 3.419 -18.917 -2.904 1.00 0.00 H new ATOM 0 HA ILE A 5 5.233 -16.822 -2.071 1.00 0.00 H new ATOM 0 HB ILE A 5 4.220 -17.468 -4.863 1.00 0.00 H new ATOM 0 HG12 ILE A 5 4.771 -19.619 -3.885 1.00 0.00 H new ATOM 0 HG13 ILE A 5 6.098 -19.163 -4.936 1.00 0.00 H new ATOM 0 HG21 ILE A 5 6.532 -16.818 -5.495 1.00 0.00 H new ATOM 0 HG22 ILE A 5 5.701 -15.501 -4.633 1.00 0.00 H new ATOM 0 HG23 ILE A 5 6.905 -16.499 -3.784 1.00 0.00 H new ATOM 0 HD11 ILE A 5 6.951 -20.046 -2.781 1.00 0.00 H new ATOM 0 HD12 ILE A 5 7.391 -18.331 -2.966 1.00 0.00 H new ATOM 0 HD13 ILE A 5 6.044 -18.794 -1.899 1.00 0.00 H new ATOM 53 N GLY A 6 2.318 -15.923 -3.219 1.00 0.00 N ATOM 54 CA GLY A 6 1.432 -14.721 -3.330 1.00 0.00 C ATOM 55 C GLY A 6 1.534 -13.927 -2.017 1.00 0.00 C ATOM 56 O GLY A 6 1.465 -12.714 -1.993 1.00 0.00 O ATOM 0 H GLY A 6 1.865 -16.818 -3.402 1.00 0.00 H new ATOM 0 HA2 GLY A 6 1.736 -14.101 -4.174 1.00 0.00 H new ATOM 0 HA3 GLY A 6 0.401 -15.024 -3.512 1.00 0.00 H new ATOM 60 N ALA A 7 1.694 -14.631 -0.927 1.00 0.00 N ATOM 61 CA ALA A 7 1.802 -13.991 0.419 1.00 0.00 C ATOM 62 C ALA A 7 3.053 -13.105 0.506 1.00 0.00 C ATOM 63 O ALA A 7 3.086 -12.123 1.220 1.00 0.00 O ATOM 64 CB ALA A 7 1.965 -15.119 1.452 1.00 0.00 C ATOM 0 H ALA A 7 1.756 -15.649 -0.913 1.00 0.00 H new ATOM 0 HA ALA A 7 0.917 -13.381 0.599 1.00 0.00 H new ATOM 0 HB1 ALA A 7 2.047 -14.689 2.450 1.00 0.00 H new ATOM 0 HB2 ALA A 7 1.098 -15.778 1.411 1.00 0.00 H new ATOM 0 HB3 ALA A 7 2.866 -15.690 1.228 1.00 0.00 H new ATOM 70 N LEU A 8 4.086 -13.459 -0.212 1.00 0.00 N ATOM 71 CA LEU A 8 5.353 -12.669 -0.180 1.00 0.00 C ATOM 72 C LEU A 8 5.197 -11.397 -1.020 1.00 0.00 C ATOM 73 O LEU A 8 5.506 -10.313 -0.560 1.00 0.00 O ATOM 74 CB LEU A 8 6.502 -13.535 -0.746 1.00 0.00 C ATOM 75 CG LEU A 8 7.007 -14.532 0.317 1.00 0.00 C ATOM 76 CD1 LEU A 8 5.838 -15.363 0.873 1.00 0.00 C ATOM 77 CD2 LEU A 8 8.043 -15.463 -0.325 1.00 0.00 C ATOM 0 H LEU A 8 4.106 -14.272 -0.827 1.00 0.00 H new ATOM 0 HA LEU A 8 5.580 -12.385 0.847 1.00 0.00 H new ATOM 0 HB2 LEU A 8 6.156 -14.078 -1.626 1.00 0.00 H new ATOM 0 HB3 LEU A 8 7.322 -12.894 -1.069 1.00 0.00 H new ATOM 0 HG LEU A 8 7.461 -13.980 1.140 1.00 0.00 H new ATOM 0 HD11 LEU A 8 6.212 -16.061 1.622 1.00 0.00 H new ATOM 0 HD12 LEU A 8 5.105 -14.699 1.330 1.00 0.00 H new ATOM 0 HD13 LEU A 8 5.368 -15.918 0.061 1.00 0.00 H new ATOM 0 HD21 LEU A 8 8.406 -16.172 0.419 1.00 0.00 H new ATOM 0 HD22 LEU A 8 7.582 -16.007 -1.149 1.00 0.00 H new ATOM 0 HD23 LEU A 8 8.878 -14.873 -0.702 1.00 0.00 H new ATOM 89 N PHE A 9 4.685 -11.501 -2.225 1.00 0.00 N ATOM 90 CA PHE A 9 4.494 -10.241 -3.007 1.00 0.00 C ATOM 91 C PHE A 9 3.458 -9.397 -2.245 1.00 0.00 C ATOM 92 O PHE A 9 3.658 -8.214 -2.057 1.00 0.00 O ATOM 93 CB PHE A 9 3.994 -10.509 -4.447 1.00 0.00 C ATOM 94 CG PHE A 9 4.316 -9.336 -5.361 1.00 0.00 C ATOM 95 CD1 PHE A 9 5.651 -9.065 -5.687 1.00 0.00 C ATOM 96 CD2 PHE A 9 3.292 -8.532 -5.889 1.00 0.00 C ATOM 97 CE1 PHE A 9 5.964 -7.996 -6.537 1.00 0.00 C ATOM 98 CE2 PHE A 9 3.608 -7.464 -6.737 1.00 0.00 C ATOM 99 CZ PHE A 9 4.944 -7.196 -7.061 1.00 0.00 C ATOM 0 H PHE A 9 4.402 -12.367 -2.684 1.00 0.00 H new ATOM 0 HA PHE A 9 5.450 -9.727 -3.104 1.00 0.00 H new ATOM 0 HB2 PHE A 9 4.459 -11.416 -4.835 1.00 0.00 H new ATOM 0 HB3 PHE A 9 2.918 -10.682 -4.436 1.00 0.00 H new ATOM 0 HD1 PHE A 9 6.440 -9.681 -5.282 1.00 0.00 H new ATOM 0 HD2 PHE A 9 2.261 -8.738 -5.641 1.00 0.00 H new ATOM 0 HE1 PHE A 9 6.994 -7.790 -6.788 1.00 0.00 H new ATOM 0 HE2 PHE A 9 2.820 -6.846 -7.142 1.00 0.00 H new ATOM 0 HZ PHE A 9 5.186 -6.372 -7.715 1.00 0.00 H new ATOM 109 N LEU A 10 2.359 -9.959 -1.810 1.00 0.00 N ATOM 110 CA LEU A 10 1.344 -9.132 -1.088 1.00 0.00 C ATOM 111 C LEU A 10 1.991 -8.454 0.127 1.00 0.00 C ATOM 112 O LEU A 10 1.758 -7.294 0.400 1.00 0.00 O ATOM 113 CB LEU A 10 0.186 -10.045 -0.644 1.00 0.00 C ATOM 114 CG LEU A 10 -0.818 -9.294 0.257 1.00 0.00 C ATOM 115 CD1 LEU A 10 -1.301 -7.998 -0.423 1.00 0.00 C ATOM 116 CD2 LEU A 10 -2.019 -10.212 0.527 1.00 0.00 C ATOM 0 H LEU A 10 2.121 -10.945 -1.922 1.00 0.00 H new ATOM 0 HA LEU A 10 0.959 -8.354 -1.748 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.331 -10.431 -1.523 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.586 -10.905 -0.106 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.327 -9.026 1.193 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.007 -7.486 0.230 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.447 -7.348 -0.615 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.790 -8.242 -1.366 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -2.737 -9.694 1.163 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.495 -10.476 -0.417 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.679 -11.119 1.028 1.00 0.00 H new ATOM 128 N GLY A 11 2.787 -9.178 0.862 1.00 0.00 N ATOM 129 CA GLY A 11 3.433 -8.589 2.070 1.00 0.00 C ATOM 130 C GLY A 11 4.175 -7.295 1.712 1.00 0.00 C ATOM 131 O GLY A 11 4.076 -6.313 2.421 1.00 0.00 O ATOM 0 H GLY A 11 3.019 -10.154 0.679 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.678 -8.383 2.828 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.131 -9.307 2.502 1.00 0.00 H new ATOM 135 N PHE A 12 4.929 -7.268 0.640 1.00 0.00 N ATOM 136 CA PHE A 12 5.685 -6.026 0.267 1.00 0.00 C ATOM 137 C PHE A 12 4.856 -5.093 -0.625 1.00 0.00 C ATOM 138 O PHE A 12 4.961 -3.886 -0.524 1.00 0.00 O ATOM 139 CB PHE A 12 6.963 -6.400 -0.492 1.00 0.00 C ATOM 140 CG PHE A 12 7.795 -5.156 -0.740 1.00 0.00 C ATOM 141 CD1 PHE A 12 8.744 -4.746 0.206 1.00 0.00 C ATOM 142 CD2 PHE A 12 7.616 -4.411 -1.915 1.00 0.00 C ATOM 143 CE1 PHE A 12 9.510 -3.596 -0.020 1.00 0.00 C ATOM 144 CE2 PHE A 12 8.384 -3.262 -2.141 1.00 0.00 C ATOM 145 CZ PHE A 12 9.330 -2.855 -1.194 1.00 0.00 C ATOM 0 H PHE A 12 5.055 -8.055 0.003 1.00 0.00 H new ATOM 0 HA PHE A 12 5.921 -5.506 1.196 1.00 0.00 H new ATOM 0 HB2 PHE A 12 7.539 -7.126 0.082 1.00 0.00 H new ATOM 0 HB3 PHE A 12 6.709 -6.874 -1.440 1.00 0.00 H new ATOM 0 HD1 PHE A 12 8.885 -5.318 1.111 1.00 0.00 H new ATOM 0 HD2 PHE A 12 6.885 -4.724 -2.646 1.00 0.00 H new ATOM 0 HE1 PHE A 12 10.240 -3.281 0.711 1.00 0.00 H new ATOM 0 HE2 PHE A 12 8.246 -2.690 -3.047 1.00 0.00 H new ATOM 0 HZ PHE A 12 9.922 -1.969 -1.369 1.00 0.00 H new ATOM 155 N LEU A 13 4.035 -5.621 -1.495 1.00 0.00 N ATOM 156 CA LEU A 13 3.217 -4.732 -2.377 1.00 0.00 C ATOM 157 C LEU A 13 2.215 -3.953 -1.505 1.00 0.00 C ATOM 158 O LEU A 13 1.685 -2.935 -1.901 1.00 0.00 O ATOM 159 CB LEU A 13 2.481 -5.600 -3.439 1.00 0.00 C ATOM 160 CG LEU A 13 2.351 -4.871 -4.804 1.00 0.00 C ATOM 161 CD1 LEU A 13 1.617 -3.530 -4.628 1.00 0.00 C ATOM 162 CD2 LEU A 13 3.745 -4.637 -5.456 1.00 0.00 C ATOM 0 H LEU A 13 3.895 -6.622 -1.634 1.00 0.00 H new ATOM 0 HA LEU A 13 3.854 -4.019 -2.900 1.00 0.00 H new ATOM 0 HB2 LEU A 13 3.022 -6.536 -3.579 1.00 0.00 H new ATOM 0 HB3 LEU A 13 1.488 -5.858 -3.070 1.00 0.00 H new ATOM 0 HG LEU A 13 1.770 -5.510 -5.469 1.00 0.00 H new ATOM 0 HD11 LEU A 13 1.534 -3.031 -5.594 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.620 -3.711 -4.226 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.176 -2.897 -3.939 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.619 -4.125 -6.410 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.358 -4.026 -4.794 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.235 -5.596 -5.621 1.00 0.00 H new ATOM 174 N GLY A 14 1.957 -4.424 -0.315 1.00 0.00 N ATOM 175 CA GLY A 14 0.996 -3.718 0.583 1.00 0.00 C ATOM 176 C GLY A 14 1.633 -2.430 1.104 1.00 0.00 C ATOM 177 O GLY A 14 0.989 -1.405 1.210 1.00 0.00 O ATOM 0 H GLY A 14 2.371 -5.270 0.076 1.00 0.00 H new ATOM 0 HA2 GLY A 14 0.078 -3.489 0.042 1.00 0.00 H new ATOM 0 HA3 GLY A 14 0.721 -4.363 1.417 1.00 0.00 H new ATOM 181 N ALA A 15 2.892 -2.480 1.442 1.00 0.00 N ATOM 182 CA ALA A 15 3.612 -1.291 1.976 1.00 0.00 C ATOM 183 C ALA A 15 3.499 -0.133 0.982 1.00 0.00 C ATOM 184 O ALA A 15 3.507 1.024 1.350 1.00 0.00 O ATOM 185 CB ALA A 15 5.080 -1.690 2.127 1.00 0.00 C ATOM 0 H ALA A 15 3.466 -3.320 1.368 1.00 0.00 H new ATOM 0 HA ALA A 15 3.190 -0.974 2.929 1.00 0.00 H new ATOM 0 HB1 ALA A 15 5.648 -0.846 2.517 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.160 -2.531 2.816 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.480 -1.979 1.155 1.00 0.00 H new ATOM 191 N ALA A 16 3.431 -0.443 -0.284 1.00 0.00 N ATOM 192 CA ALA A 16 3.361 0.604 -1.340 1.00 0.00 C ATOM 193 C ALA A 16 2.100 1.457 -1.191 1.00 0.00 C ATOM 194 O ALA A 16 2.165 2.671 -1.203 1.00 0.00 O ATOM 195 CB ALA A 16 3.382 -0.109 -2.693 1.00 0.00 C ATOM 0 H ALA A 16 3.421 -1.400 -0.637 1.00 0.00 H new ATOM 0 HA ALA A 16 4.209 1.283 -1.254 1.00 0.00 H new ATOM 0 HB1 ALA A 16 3.332 0.629 -3.494 1.00 0.00 H new ATOM 0 HB2 ALA A 16 4.303 -0.684 -2.787 1.00 0.00 H new ATOM 0 HB3 ALA A 16 2.526 -0.780 -2.764 1.00 0.00 H new ATOM 201 N GLY A 17 0.953 0.848 -1.066 1.00 0.00 N ATOM 202 CA GLY A 17 -0.299 1.645 -0.938 1.00 0.00 C ATOM 203 C GLY A 17 -0.340 2.418 0.381 1.00 0.00 C ATOM 204 O GLY A 17 -0.817 3.532 0.467 1.00 0.00 O ATOM 0 H GLY A 17 0.829 -0.164 -1.047 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -0.374 2.343 -1.772 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -1.162 0.981 -0.999 1.00 0.00 H new ATOM 208 N SER A 18 0.119 1.774 1.420 1.00 0.00 N ATOM 209 CA SER A 18 0.092 2.361 2.791 1.00 0.00 C ATOM 210 C SER A 18 1.090 3.510 2.957 1.00 0.00 C ATOM 211 O SER A 18 0.933 4.383 3.789 1.00 0.00 O ATOM 212 CB SER A 18 0.506 1.253 3.757 1.00 0.00 C ATOM 213 OG SER A 18 1.886 0.964 3.575 1.00 0.00 O ATOM 0 H SER A 18 0.523 0.839 1.373 1.00 0.00 H new ATOM 0 HA SER A 18 -0.908 2.752 2.980 1.00 0.00 H new ATOM 0 HB2 SER A 18 0.320 1.563 4.785 1.00 0.00 H new ATOM 0 HB3 SER A 18 -0.091 0.358 3.580 1.00 0.00 H new ATOM 0 HG SER A 18 2.115 1.046 2.626 1.00 0.00 H new ATOM 219 N THR A 19 2.117 3.503 2.149 1.00 0.00 N ATOM 220 CA THR A 19 3.165 4.568 2.198 1.00 0.00 C ATOM 221 C THR A 19 2.747 5.716 1.275 1.00 0.00 C ATOM 222 O THR A 19 2.949 6.878 1.572 1.00 0.00 O ATOM 223 CB THR A 19 4.489 3.948 1.722 1.00 0.00 C ATOM 224 OG1 THR A 19 4.254 3.189 0.543 1.00 0.00 O ATOM 225 CG2 THR A 19 5.065 3.033 2.812 1.00 0.00 C ATOM 0 H THR A 19 2.278 2.787 1.440 1.00 0.00 H new ATOM 0 HA THR A 19 3.286 4.959 3.208 1.00 0.00 H new ATOM 0 HB THR A 19 5.203 4.745 1.513 1.00 0.00 H new ATOM 0 HG1 THR A 19 4.325 2.234 0.750 1.00 0.00 H new ATOM 0 HG21 THR A 19 6.003 2.599 2.465 1.00 0.00 H new ATOM 0 HG22 THR A 19 5.247 3.614 3.716 1.00 0.00 H new ATOM 0 HG23 THR A 19 4.355 2.235 3.030 1.00 0.00 H new ATOM 233 N MET A 20 2.177 5.390 0.144 1.00 0.00 N ATOM 234 CA MET A 20 1.745 6.429 -0.836 1.00 0.00 C ATOM 235 C MET A 20 0.432 7.065 -0.375 1.00 0.00 C ATOM 236 O MET A 20 0.181 8.233 -0.596 1.00 0.00 O ATOM 237 CB MET A 20 1.562 5.741 -2.200 1.00 0.00 C ATOM 238 CG MET A 20 1.356 6.784 -3.319 1.00 0.00 C ATOM 239 SD MET A 20 -0.342 7.412 -3.265 1.00 0.00 S ATOM 240 CE MET A 20 -0.110 8.792 -4.412 1.00 0.00 C ATOM 0 H MET A 20 1.990 4.430 -0.146 1.00 0.00 H new ATOM 0 HA MET A 20 2.492 7.219 -0.914 1.00 0.00 H new ATOM 0 HB2 MET A 20 2.436 5.129 -2.424 1.00 0.00 H new ATOM 0 HB3 MET A 20 0.705 5.069 -2.161 1.00 0.00 H new ATOM 0 HG2 MET A 20 2.062 7.606 -3.198 1.00 0.00 H new ATOM 0 HG3 MET A 20 1.556 6.333 -4.291 1.00 0.00 H new ATOM 0 HE1 MET A 20 -1.051 9.330 -4.529 1.00 0.00 H new ATOM 0 HE2 MET A 20 0.648 9.469 -4.018 1.00 0.00 H new ATOM 0 HE3 MET A 20 0.213 8.410 -5.380 1.00 0.00 H new ATOM 250 N GLY A 21 -0.409 6.298 0.264 1.00 0.00 N ATOM 251 CA GLY A 21 -1.714 6.842 0.741 1.00 0.00 C ATOM 252 C GLY A 21 -1.482 7.759 1.943 1.00 0.00 C ATOM 253 O GLY A 21 -2.414 8.235 2.562 1.00 0.00 O ATOM 0 H GLY A 21 -0.248 5.314 0.477 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -2.204 7.395 -0.061 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -2.380 6.025 1.018 1.00 0.00 H new ATOM 257 N ALA A 22 -0.248 8.012 2.281 1.00 0.00 N ATOM 258 CA ALA A 22 0.040 8.901 3.445 1.00 0.00 C ATOM 259 C ALA A 22 -0.318 10.343 3.081 1.00 0.00 C ATOM 260 O ALA A 22 -0.834 11.089 3.890 1.00 0.00 O ATOM 261 CB ALA A 22 1.528 8.819 3.793 1.00 0.00 C ATOM 0 H ALA A 22 0.574 7.643 1.803 1.00 0.00 H new ATOM 0 HA ALA A 22 -0.552 8.582 4.303 1.00 0.00 H new ATOM 0 HB1 ALA A 22 1.739 9.468 4.643 1.00 0.00 H new ATOM 0 HB2 ALA A 22 1.786 7.791 4.048 1.00 0.00 H new ATOM 0 HB3 ALA A 22 2.120 9.139 2.936 1.00 0.00 H new ATOM 267 N ALA A 23 -0.050 10.740 1.865 1.00 0.00 N ATOM 268 CA ALA A 23 -0.375 12.135 1.439 1.00 0.00 C ATOM 269 C ALA A 23 -1.887 12.282 1.254 1.00 0.00 C ATOM 270 O ALA A 23 -2.355 13.196 0.607 1.00 0.00 O ATOM 271 CB ALA A 23 0.327 12.435 0.115 1.00 0.00 C ATOM 0 H ALA A 23 0.381 10.158 1.147 1.00 0.00 H new ATOM 0 HA ALA A 23 -0.036 12.834 2.204 1.00 0.00 H new ATOM 0 HB1 ALA A 23 0.092 13.452 -0.199 1.00 0.00 H new ATOM 0 HB2 ALA A 23 1.405 12.335 0.244 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -0.015 11.733 -0.645 1.00 0.00 H new ATOM 277 N SER A 24 -2.655 11.387 1.816 1.00 0.00 N ATOM 278 CA SER A 24 -4.141 11.469 1.675 1.00 0.00 C ATOM 279 C SER A 24 -4.800 10.670 2.800 1.00 0.00 C ATOM 280 O SER A 24 -5.626 9.810 2.564 1.00 0.00 O ATOM 281 CB SER A 24 -4.558 10.885 0.325 1.00 0.00 C ATOM 282 OG SER A 24 -3.998 11.670 -0.719 1.00 0.00 O ATOM 0 H SER A 24 -2.317 10.599 2.369 1.00 0.00 H new ATOM 0 HA SER A 24 -4.456 12.511 1.733 1.00 0.00 H new ATOM 0 HB2 SER A 24 -4.218 9.853 0.242 1.00 0.00 H new ATOM 0 HB3 SER A 24 -5.645 10.871 0.242 1.00 0.00 H new ATOM 0 HG SER A 24 -3.667 12.516 -0.351 1.00 0.00 H new ATOM 288 N MET A 25 -4.438 10.946 4.024 1.00 0.00 N ATOM 289 CA MET A 25 -5.041 10.207 5.173 1.00 0.00 C ATOM 290 C MET A 25 -4.816 8.696 4.982 1.00 0.00 C ATOM 291 O MET A 25 -3.695 8.247 4.849 1.00 0.00 O ATOM 292 CB MET A 25 -6.547 10.535 5.248 1.00 0.00 C ATOM 293 CG MET A 25 -7.110 10.153 6.624 1.00 0.00 C ATOM 294 SD MET A 25 -8.859 10.610 6.704 1.00 0.00 S ATOM 295 CE MET A 25 -9.111 10.242 8.458 1.00 0.00 C ATOM 0 H MET A 25 -3.749 11.653 4.279 1.00 0.00 H new ATOM 0 HA MET A 25 -4.570 10.510 6.108 1.00 0.00 H new ATOM 0 HB2 MET A 25 -6.704 11.598 5.066 1.00 0.00 H new ATOM 0 HB3 MET A 25 -7.082 9.996 4.466 1.00 0.00 H new ATOM 0 HG2 MET A 25 -6.994 9.082 6.792 1.00 0.00 H new ATOM 0 HG3 MET A 25 -6.553 10.661 7.411 1.00 0.00 H new ATOM 0 HE1 MET A 25 -10.145 10.456 8.730 1.00 0.00 H new ATOM 0 HE2 MET A 25 -8.898 9.189 8.643 1.00 0.00 H new ATOM 0 HE3 MET A 25 -8.443 10.859 9.059 1.00 0.00 H new ATOM 305 N THR A 26 -5.860 7.911 4.966 1.00 0.00 N ATOM 306 CA THR A 26 -5.687 6.442 4.785 1.00 0.00 C ATOM 307 C THR A 26 -7.059 5.778 4.650 1.00 0.00 C ATOM 308 O THR A 26 -7.462 4.989 5.482 1.00 0.00 O ATOM 309 CB THR A 26 -4.952 5.858 5.999 1.00 0.00 C ATOM 310 OG1 THR A 26 -5.119 4.447 6.014 1.00 0.00 O ATOM 311 CG2 THR A 26 -5.528 6.455 7.285 1.00 0.00 C ATOM 0 H THR A 26 -6.825 8.224 5.071 1.00 0.00 H new ATOM 0 HA THR A 26 -5.103 6.255 3.884 1.00 0.00 H new ATOM 0 HB THR A 26 -3.891 6.100 5.934 1.00 0.00 H new ATOM 0 HG1 THR A 26 -6.053 4.230 6.219 1.00 0.00 H new ATOM 0 HG21 THR A 26 -5.004 6.039 8.146 1.00 0.00 H new ATOM 0 HG22 THR A 26 -5.402 7.538 7.272 1.00 0.00 H new ATOM 0 HG23 THR A 26 -6.589 6.214 7.354 1.00 0.00 H new ATOM 319 N LEU A 27 -7.780 6.088 3.608 1.00 0.00 N ATOM 320 CA LEU A 27 -9.125 5.471 3.422 1.00 0.00 C ATOM 321 C LEU A 27 -8.962 3.967 3.167 1.00 0.00 C ATOM 322 O LEU A 27 -7.956 3.520 2.655 1.00 0.00 O ATOM 323 CB LEU A 27 -9.836 6.131 2.227 1.00 0.00 C ATOM 324 CG LEU A 27 -9.675 7.658 2.286 1.00 0.00 C ATOM 325 CD1 LEU A 27 -10.461 8.286 1.128 1.00 0.00 C ATOM 326 CD2 LEU A 27 -10.208 8.202 3.625 1.00 0.00 C ATOM 0 H LEU A 27 -7.497 6.741 2.878 1.00 0.00 H new ATOM 0 HA LEU A 27 -9.724 5.622 4.320 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -9.421 5.751 1.293 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -10.894 5.870 2.235 1.00 0.00 H new ATOM 0 HG LEU A 27 -8.618 7.912 2.203 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -10.353 9.370 1.161 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -10.074 7.911 0.180 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -11.515 8.023 1.219 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -10.087 9.285 3.652 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -11.264 7.952 3.725 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -9.650 7.754 4.448 1.00 0.00 H new ATOM 338 N THR A 28 -9.945 3.187 3.524 1.00 0.00 N ATOM 339 CA THR A 28 -9.846 1.716 3.304 1.00 0.00 C ATOM 340 C THR A 28 -9.658 1.436 1.812 1.00 0.00 C ATOM 341 O THR A 28 -9.859 2.297 0.978 1.00 0.00 O ATOM 342 CB THR A 28 -11.128 1.039 3.793 1.00 0.00 C ATOM 343 OG1 THR A 28 -12.242 1.584 3.099 1.00 0.00 O ATOM 344 CG2 THR A 28 -11.292 1.277 5.295 1.00 0.00 C ATOM 0 H THR A 28 -10.812 3.504 3.958 1.00 0.00 H new ATOM 0 HA THR A 28 -8.994 1.322 3.858 1.00 0.00 H new ATOM 0 HB THR A 28 -11.070 -0.033 3.603 1.00 0.00 H new ATOM 0 HG1 THR A 28 -13.064 1.151 3.409 1.00 0.00 H new ATOM 0 HG21 THR A 28 -12.206 0.794 5.642 1.00 0.00 H new ATOM 0 HG22 THR A 28 -10.436 0.859 5.825 1.00 0.00 H new ATOM 0 HG23 THR A 28 -11.351 2.348 5.489 1.00 0.00 H new ATOM 352 N VAL A 29 -9.275 0.236 1.467 1.00 0.00 N ATOM 353 CA VAL A 29 -9.075 -0.099 0.029 1.00 0.00 C ATOM 354 C VAL A 29 -10.411 0.010 -0.709 1.00 0.00 C ATOM 355 O VAL A 29 -11.403 -0.562 -0.304 1.00 0.00 O ATOM 356 CB VAL A 29 -8.535 -1.526 -0.092 1.00 0.00 C ATOM 357 CG1 VAL A 29 -8.186 -1.822 -1.551 1.00 0.00 C ATOM 358 CG2 VAL A 29 -7.277 -1.669 0.770 1.00 0.00 C ATOM 0 H VAL A 29 -9.092 -0.526 2.120 1.00 0.00 H new ATOM 0 HA VAL A 29 -8.360 0.596 -0.412 1.00 0.00 H new ATOM 0 HB VAL A 29 -9.295 -2.230 0.249 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -7.802 -2.839 -1.634 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -9.080 -1.720 -2.167 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -7.427 -1.118 -1.894 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -6.891 -2.685 0.685 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -6.520 -0.963 0.428 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -7.524 -1.461 1.811 1.00 0.00 H new ATOM 368 N GLN A 30 -10.444 0.739 -1.791 1.00 0.00 N ATOM 369 CA GLN A 30 -11.716 0.882 -2.553 1.00 0.00 C ATOM 370 C GLN A 30 -12.118 -0.479 -3.125 1.00 0.00 C ATOM 371 O GLN A 30 -12.944 -1.178 -2.570 1.00 0.00 O ATOM 372 CB GLN A 30 -11.520 1.883 -3.699 1.00 0.00 C ATOM 373 CG GLN A 30 -11.298 3.290 -3.133 1.00 0.00 C ATOM 374 CD GLN A 30 -9.951 3.354 -2.410 1.00 0.00 C ATOM 375 OE1 GLN A 30 -9.856 3.880 -1.319 1.00 0.00 O ATOM 376 NE2 GLN A 30 -8.895 2.836 -2.978 1.00 0.00 N ATOM 0 H GLN A 30 -9.646 1.241 -2.180 1.00 0.00 H new ATOM 0 HA GLN A 30 -12.500 1.245 -1.889 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -10.666 1.588 -4.308 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -12.394 1.878 -4.351 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -11.323 4.024 -3.939 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -12.103 3.545 -2.444 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -8.974 2.394 -3.894 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -7.992 2.873 -2.506 1.00 0.00 H new ATOM 385 N ALA A 31 -11.543 -0.862 -4.231 1.00 0.00 N ATOM 386 CA ALA A 31 -11.892 -2.179 -4.836 1.00 0.00 C ATOM 387 C ALA A 31 -11.430 -3.305 -3.909 1.00 0.00 C ATOM 388 O ALA A 31 -10.342 -3.828 -4.048 1.00 0.00 O ATOM 389 CB ALA A 31 -11.198 -2.317 -6.193 1.00 0.00 C ATOM 0 H ALA A 31 -10.846 -0.320 -4.743 1.00 0.00 H new ATOM 0 HA ALA A 31 -12.972 -2.242 -4.972 1.00 0.00 H new ATOM 0 HB1 ALA A 31 -11.453 -3.280 -6.636 1.00 0.00 H new ATOM 0 HB2 ALA A 31 -11.528 -1.515 -6.854 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -10.118 -2.254 -6.058 1.00 0.00 H new TER 395 ALA A 31