USER MOD reduce.3.24.130724 H: found=0, std=0, add=194, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 192 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 Set 1.1: A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 17 ASN :FLIP amide:sc= -0.425 F(o=-1.1,f=-0.42) USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ -168:sc= -0.0305 (180deg=-0.205) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 TYR OH : rot 58:sc= 0.739 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc=-0.00337 X(o=-0.0034,f=-0.27) USER MOD Single : A 24 ASN : amide:sc= -5.42 K(o=-5.4,f=-7.7!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 1.019 -0.717 -0.620 1.00 62.35 N ATOM 2 CA LYS A 1 1.903 -0.908 -1.764 1.00 60.23 C ATOM 3 C LYS A 1 2.687 0.365 -2.065 1.00 54.50 C ATOM 4 O LYS A 1 2.290 1.164 -2.914 1.00 4.20 O ATOM 5 CB LYS A 1 1.095 -1.325 -2.995 1.00 61.33 C ATOM 6 CG LYS A 1 1.138 -2.818 -3.274 1.00 43.32 C ATOM 7 CD LYS A 1 1.403 -3.103 -4.743 1.00 72.00 C ATOM 8 CE LYS A 1 0.370 -2.433 -5.636 1.00 34.22 C ATOM 9 NZ LYS A 1 -1.021 -2.797 -5.245 1.00 4.11 N ATOM 0 H1 LYS A 1 0.496 -1.597 -0.435 1.00 62.35 H new ATOM 0 H2 LYS A 1 1.583 -0.467 0.217 1.00 62.35 H new ATOM 0 H3 LYS A 1 0.346 0.049 -0.825 1.00 62.35 H new ATOM 0 HA LYS A 1 2.611 -1.699 -1.516 1.00 60.23 H new ATOM 0 HB2 LYS A 1 0.058 -1.019 -2.859 1.00 61.33 H new ATOM 0 HB3 LYS A 1 1.474 -0.790 -3.866 1.00 61.33 H new ATOM 0 HG2 LYS A 1 1.916 -3.280 -2.667 1.00 43.32 H new ATOM 0 HG3 LYS A 1 0.192 -3.272 -2.979 1.00 43.32 H new ATOM 0 HD2 LYS A 1 2.399 -2.750 -5.009 1.00 72.00 H new ATOM 0 HD3 LYS A 1 1.390 -4.179 -4.914 1.00 72.00 H new ATOM 0 HE2 LYS A 1 0.491 -1.351 -5.583 1.00 34.22 H new ATOM 0 HE3 LYS A 1 0.543 -2.722 -6.672 1.00 34.22 H new ATOM 0 HZ1 LYS A 1 -1.682 -2.492 -5.988 1.00 4.11 H new ATOM 0 HZ2 LYS A 1 -1.089 -3.828 -5.123 1.00 4.11 H new ATOM 0 HZ3 LYS A 1 -1.265 -2.326 -4.351 1.00 4.11 H new ATOM 23 N VAL A 2 3.801 0.549 -1.364 1.00 63.54 N ATOM 24 CA VAL A 2 4.642 1.724 -1.559 1.00 31.15 C ATOM 25 C VAL A 2 6.086 1.439 -1.160 1.00 15.13 C ATOM 26 O VAL A 2 7.023 1.885 -1.821 1.00 33.54 O ATOM 27 CB VAL A 2 4.124 2.925 -0.745 1.00 53.04 C ATOM 28 CG1 VAL A 2 5.141 4.056 -0.755 1.00 62.40 C ATOM 29 CG2 VAL A 2 2.784 3.398 -1.289 1.00 70.22 C ATOM 0 H VAL A 2 4.142 -0.101 -0.656 1.00 63.54 H new ATOM 0 HA VAL A 2 4.603 1.969 -2.620 1.00 31.15 H new ATOM 0 HB VAL A 2 3.980 2.607 0.288 1.00 53.04 H new ATOM 0 HG11 VAL A 2 4.757 4.895 -0.175 1.00 62.40 H new ATOM 0 HG12 VAL A 2 6.076 3.708 -0.316 1.00 62.40 H new ATOM 0 HG13 VAL A 2 5.319 4.376 -1.782 1.00 62.40 H new ATOM 0 HG21 VAL A 2 2.432 4.247 -0.703 1.00 70.22 H new ATOM 0 HG22 VAL A 2 2.900 3.699 -2.330 1.00 70.22 H new ATOM 0 HG23 VAL A 2 2.058 2.587 -1.225 1.00 70.22 H new ATOM 39 N GLY A 3 6.257 0.692 -0.073 1.00 4.30 N ATOM 40 CA GLY A 3 7.590 0.360 0.396 1.00 40.04 C ATOM 41 C GLY A 3 8.284 -0.648 -0.499 1.00 24.05 C ATOM 42 O GLY A 3 9.490 -0.867 -0.380 1.00 43.44 O ATOM 0 H GLY A 3 5.497 0.311 0.491 1.00 4.30 H new ATOM 0 HA2 GLY A 3 8.190 1.268 0.449 1.00 40.04 H new ATOM 0 HA3 GLY A 3 7.527 -0.040 1.408 1.00 40.04 H new ATOM 46 N PHE A 4 7.522 -1.265 -1.395 1.00 20.41 N ATOM 47 CA PHE A 4 8.071 -2.258 -2.311 1.00 71.32 C ATOM 48 C PHE A 4 8.672 -1.588 -3.543 1.00 5.02 C ATOM 49 O PHE A 4 9.742 -1.975 -4.014 1.00 3.32 O ATOM 50 CB PHE A 4 6.984 -3.248 -2.735 1.00 72.11 C ATOM 51 CG PHE A 4 6.036 -3.609 -1.627 1.00 3.21 C ATOM 52 CD1 PHE A 4 5.001 -2.756 -1.278 1.00 23.55 C ATOM 53 CD2 PHE A 4 6.181 -4.800 -0.934 1.00 60.01 C ATOM 54 CE1 PHE A 4 4.127 -3.086 -0.258 1.00 44.54 C ATOM 55 CE2 PHE A 4 5.310 -5.135 0.085 1.00 0.45 C ATOM 56 CZ PHE A 4 4.283 -4.276 0.425 1.00 53.24 C ATOM 0 H PHE A 4 6.522 -1.095 -1.507 1.00 20.41 H new ATOM 0 HA PHE A 4 8.862 -2.798 -1.790 1.00 71.32 H new ATOM 0 HB2 PHE A 4 6.417 -2.821 -3.562 1.00 72.11 H new ATOM 0 HB3 PHE A 4 7.457 -4.156 -3.108 1.00 72.11 H new ATOM 0 HD1 PHE A 4 4.876 -1.824 -1.808 1.00 23.55 H new ATOM 0 HD2 PHE A 4 6.984 -5.474 -1.193 1.00 60.01 H new ATOM 0 HE1 PHE A 4 3.323 -2.414 0.004 1.00 44.54 H new ATOM 0 HE2 PHE A 4 5.432 -6.068 0.615 1.00 0.45 H new ATOM 0 HZ PHE A 4 3.603 -4.535 1.223 1.00 53.24 H new ATOM 66 N PHE A 5 7.977 -0.581 -4.060 1.00 54.12 N ATOM 67 CA PHE A 5 8.440 0.143 -5.238 1.00 41.11 C ATOM 68 C PHE A 5 9.705 0.937 -4.925 1.00 51.44 C ATOM 69 O PHE A 5 10.577 1.099 -5.779 1.00 5.32 O ATOM 70 CB PHE A 5 7.346 1.084 -5.748 1.00 24.13 C ATOM 71 CG PHE A 5 6.011 0.417 -5.913 1.00 32.15 C ATOM 72 CD1 PHE A 5 5.184 0.212 -4.820 1.00 24.05 C ATOM 73 CD2 PHE A 5 5.582 -0.006 -7.161 1.00 0.35 C ATOM 74 CE1 PHE A 5 3.954 -0.401 -4.968 1.00 25.23 C ATOM 75 CE2 PHE A 5 4.353 -0.619 -7.315 1.00 21.01 C ATOM 76 CZ PHE A 5 3.539 -0.818 -6.217 1.00 71.20 C ATOM 0 H PHE A 5 7.090 -0.247 -3.682 1.00 54.12 H new ATOM 0 HA PHE A 5 8.672 -0.586 -6.014 1.00 41.11 H new ATOM 0 HB2 PHE A 5 7.243 1.918 -5.054 1.00 24.13 H new ATOM 0 HB3 PHE A 5 7.655 1.502 -6.706 1.00 24.13 H new ATOM 0 HD1 PHE A 5 5.504 0.535 -3.841 1.00 24.05 H new ATOM 0 HD2 PHE A 5 6.215 0.145 -8.023 1.00 0.35 H new ATOM 0 HE1 PHE A 5 3.319 -0.554 -4.108 1.00 25.23 H new ATOM 0 HE2 PHE A 5 4.029 -0.942 -8.293 1.00 21.01 H new ATOM 0 HZ PHE A 5 2.579 -1.299 -6.335 1.00 71.20 H new ATOM 86 N LYS A 6 9.797 1.432 -3.696 1.00 31.24 N ATOM 87 CA LYS A 6 10.954 2.209 -3.267 1.00 52.04 C ATOM 88 C LYS A 6 12.248 1.441 -3.516 1.00 72.41 C ATOM 89 O LYS A 6 13.287 2.034 -3.805 1.00 61.33 O ATOM 90 CB LYS A 6 10.836 2.563 -1.783 1.00 75.31 C ATOM 91 CG LYS A 6 10.651 4.048 -1.525 1.00 2.04 C ATOM 92 CD LYS A 6 9.642 4.300 -0.417 1.00 2.22 C ATOM 93 CE LYS A 6 10.328 4.521 0.922 1.00 5.54 C ATOM 94 NZ LYS A 6 9.420 5.165 1.912 1.00 61.15 N ATOM 0 H LYS A 6 9.083 1.309 -2.978 1.00 31.24 H new ATOM 0 HA LYS A 6 10.979 3.128 -3.852 1.00 52.04 H new ATOM 0 HB2 LYS A 6 9.993 2.021 -1.355 1.00 75.31 H new ATOM 0 HB3 LYS A 6 11.732 2.221 -1.264 1.00 75.31 H new ATOM 0 HG2 LYS A 6 11.608 4.493 -1.255 1.00 2.04 H new ATOM 0 HG3 LYS A 6 10.318 4.538 -2.440 1.00 2.04 H new ATOM 0 HD2 LYS A 6 9.037 5.172 -0.666 1.00 2.22 H new ATOM 0 HD3 LYS A 6 8.962 3.451 -0.343 1.00 2.22 H new ATOM 0 HE2 LYS A 6 10.674 3.565 1.315 1.00 5.54 H new ATOM 0 HE3 LYS A 6 11.210 5.145 0.779 1.00 5.54 H new ATOM 0 HZ1 LYS A 6 9.925 5.298 2.811 1.00 61.15 H new ATOM 0 HZ2 LYS A 6 9.110 6.089 1.549 1.00 61.15 H new ATOM 0 HZ3 LYS A 6 8.590 4.558 2.068 1.00 61.15 H new ATOM 108 N ARG A 7 12.177 0.118 -3.403 1.00 55.30 N ATOM 109 CA ARG A 7 13.342 -0.731 -3.616 1.00 45.40 C ATOM 110 C ARG A 7 13.209 -1.523 -4.913 1.00 54.55 C ATOM 111 O ARG A 7 14.198 -2.012 -5.457 1.00 61.20 O ATOM 112 CB ARG A 7 13.524 -1.689 -2.438 1.00 2.05 C ATOM 113 CG ARG A 7 12.351 -2.633 -2.234 1.00 32.31 C ATOM 114 CD ARG A 7 12.282 -3.135 -0.800 1.00 13.21 C ATOM 115 NE ARG A 7 11.873 -4.535 -0.729 1.00 22.21 N ATOM 116 CZ ARG A 7 11.557 -5.152 0.404 1.00 14.22 C ATOM 117 NH1 ARG A 7 11.601 -4.495 1.555 1.00 12.20 N ATOM 118 NH2 ARG A 7 11.194 -6.428 0.388 1.00 63.24 N ATOM 0 H ARG A 7 11.324 -0.388 -3.165 1.00 55.30 H new ATOM 0 HA ARG A 7 14.219 -0.088 -3.692 1.00 45.40 H new ATOM 0 HB2 ARG A 7 14.429 -2.276 -2.595 1.00 2.05 H new ATOM 0 HB3 ARG A 7 13.674 -1.108 -1.528 1.00 2.05 H new ATOM 0 HG2 ARG A 7 11.422 -2.121 -2.486 1.00 32.31 H new ATOM 0 HG3 ARG A 7 12.442 -3.481 -2.913 1.00 32.31 H new ATOM 0 HD2 ARG A 7 13.257 -3.018 -0.328 1.00 13.21 H new ATOM 0 HD3 ARG A 7 11.579 -2.523 -0.235 1.00 13.21 H new ATOM 0 HE ARG A 7 11.827 -5.068 -1.597 1.00 22.21 H new ATOM 0 HH11 ARG A 7 11.878 -3.513 1.572 1.00 12.20 H new ATOM 0 HH12 ARG A 7 11.358 -4.971 2.424 1.00 12.20 H new ATOM 0 HH21 ARG A 7 11.157 -6.937 -0.495 1.00 63.24 H new ATOM 0 HH22 ARG A 7 10.952 -6.900 1.259 1.00 63.24 H new ATOM 132 N GLN A 8 11.979 -1.644 -5.403 1.00 13.44 N ATOM 133 CA GLN A 8 11.716 -2.377 -6.635 1.00 61.11 C ATOM 134 C GLN A 8 11.799 -1.454 -7.846 1.00 53.32 C ATOM 135 O GLN A 8 12.407 -1.797 -8.860 1.00 50.53 O ATOM 136 CB GLN A 8 10.338 -3.038 -6.576 1.00 61.42 C ATOM 137 CG GLN A 8 10.283 -4.250 -5.660 1.00 4.14 C ATOM 138 CD GLN A 8 10.025 -5.540 -6.413 1.00 25.25 C ATOM 139 OE1 GLN A 8 8.998 -6.190 -6.219 1.00 71.52 O ATOM 140 NE2 GLN A 8 10.960 -5.918 -7.277 1.00 75.05 N ATOM 0 H GLN A 8 11.149 -1.244 -4.965 1.00 13.44 H new ATOM 0 HA GLN A 8 12.478 -3.150 -6.738 1.00 61.11 H new ATOM 0 HB2 GLN A 8 9.606 -2.304 -6.238 1.00 61.42 H new ATOM 0 HB3 GLN A 8 10.046 -3.340 -7.582 1.00 61.42 H new ATOM 0 HG2 GLN A 8 11.224 -4.333 -5.117 1.00 4.14 H new ATOM 0 HG3 GLN A 8 9.498 -4.104 -4.918 1.00 4.14 H new ATOM 0 HE21 GLN A 8 11.796 -5.348 -7.406 1.00 75.05 H new ATOM 0 HE22 GLN A 8 10.842 -6.778 -7.812 1.00 75.05 H new ATOM 149 N TYR A 9 11.183 -0.282 -7.733 1.00 61.15 N ATOM 150 CA TYR A 9 11.185 0.690 -8.820 1.00 74.34 C ATOM 151 C TYR A 9 12.593 1.216 -9.079 1.00 21.11 C ATOM 152 O TYR A 9 12.999 1.402 -10.226 1.00 70.33 O ATOM 153 CB TYR A 9 10.246 1.852 -8.494 1.00 53.43 C ATOM 154 CG TYR A 9 10.184 2.904 -9.579 1.00 62.33 C ATOM 155 CD1 TYR A 9 11.258 3.753 -9.813 1.00 4.22 C ATOM 156 CD2 TYR A 9 9.052 3.047 -10.372 1.00 33.43 C ATOM 157 CE1 TYR A 9 11.206 4.716 -10.803 1.00 21.55 C ATOM 158 CE2 TYR A 9 8.991 4.005 -11.365 1.00 1.23 C ATOM 159 CZ TYR A 9 10.071 4.837 -11.576 1.00 15.51 C ATOM 160 OH TYR A 9 10.015 5.794 -12.564 1.00 20.13 O ATOM 0 H TYR A 9 10.676 0.018 -6.900 1.00 61.15 H new ATOM 0 HA TYR A 9 10.833 0.189 -9.722 1.00 74.34 H new ATOM 0 HB2 TYR A 9 9.243 1.460 -8.322 1.00 53.43 H new ATOM 0 HB3 TYR A 9 10.570 2.320 -7.564 1.00 53.43 H new ATOM 0 HD1 TYR A 9 12.150 3.659 -9.211 1.00 4.22 H new ATOM 0 HD2 TYR A 9 8.205 2.397 -10.209 1.00 33.43 H new ATOM 0 HE1 TYR A 9 12.049 5.370 -10.970 1.00 21.55 H new ATOM 0 HE2 TYR A 9 8.103 4.102 -11.973 1.00 1.23 H new ATOM 0 HH TYR A 9 10.746 5.650 -13.201 1.00 20.13 H new ATOM 170 N LYS A 10 13.335 1.454 -8.003 1.00 23.22 N ATOM 171 CA LYS A 10 14.700 1.957 -8.110 1.00 33.33 C ATOM 172 C LYS A 10 15.599 0.945 -8.813 1.00 52.24 C ATOM 173 O LYS A 10 16.442 1.314 -9.630 1.00 2.22 O ATOM 174 CB LYS A 10 15.259 2.273 -6.721 1.00 20.43 C ATOM 175 CG LYS A 10 15.672 1.039 -5.936 1.00 52.22 C ATOM 176 CD LYS A 10 16.140 1.400 -4.536 1.00 65.55 C ATOM 177 CE LYS A 10 17.583 1.882 -4.539 1.00 11.03 C ATOM 178 NZ LYS A 10 17.851 2.833 -3.425 1.00 3.41 N ATOM 0 H LYS A 10 13.014 1.307 -7.046 1.00 23.22 H new ATOM 0 HA LYS A 10 14.678 2.871 -8.703 1.00 33.33 H new ATOM 0 HB2 LYS A 10 16.121 2.931 -6.827 1.00 20.43 H new ATOM 0 HB3 LYS A 10 14.508 2.821 -6.152 1.00 20.43 H new ATOM 0 HG2 LYS A 10 14.831 0.348 -5.873 1.00 52.22 H new ATOM 0 HG3 LYS A 10 16.471 0.520 -6.465 1.00 52.22 H new ATOM 0 HD2 LYS A 10 15.496 2.178 -4.125 1.00 65.55 H new ATOM 0 HD3 LYS A 10 16.047 0.531 -3.884 1.00 65.55 H new ATOM 0 HE2 LYS A 10 18.252 1.026 -4.455 1.00 11.03 H new ATOM 0 HE3 LYS A 10 17.803 2.366 -5.491 1.00 11.03 H new ATOM 0 HZ1 LYS A 10 18.844 3.139 -3.461 1.00 3.41 H new ATOM 0 HZ2 LYS A 10 17.230 3.662 -3.519 1.00 3.41 H new ATOM 0 HZ3 LYS A 10 17.666 2.363 -2.516 1.00 3.41 H new ATOM 192 N GLU A 11 15.411 -0.331 -8.492 1.00 1.00 N ATOM 193 CA GLU A 11 16.206 -1.395 -9.095 1.00 13.31 C ATOM 194 C GLU A 11 15.727 -1.695 -10.512 1.00 74.03 C ATOM 195 O GLU A 11 16.491 -2.176 -11.348 1.00 61.10 O ATOM 196 CB GLU A 11 16.133 -2.662 -8.241 1.00 22.30 C ATOM 197 CG GLU A 11 14.758 -3.309 -8.227 1.00 2.24 C ATOM 198 CD GLU A 11 14.775 -4.701 -7.627 1.00 35.33 C ATOM 199 OE1 GLU A 11 15.246 -4.848 -6.480 1.00 34.42 O ATOM 200 OE2 GLU A 11 14.315 -5.644 -8.305 1.00 65.21 O ATOM 0 H GLU A 11 14.716 -0.653 -7.819 1.00 1.00 H new ATOM 0 HA GLU A 11 17.241 -1.058 -9.144 1.00 13.31 H new ATOM 0 HB2 GLU A 11 16.861 -3.383 -8.613 1.00 22.30 H new ATOM 0 HB3 GLU A 11 16.421 -2.418 -7.218 1.00 22.30 H new ATOM 0 HG2 GLU A 11 14.071 -2.681 -7.660 1.00 2.24 H new ATOM 0 HG3 GLU A 11 14.375 -3.361 -9.246 1.00 2.24 H new ATOM 207 N MET A 12 14.456 -1.408 -10.774 1.00 52.23 N ATOM 208 CA MET A 12 13.874 -1.646 -12.090 1.00 64.43 C ATOM 209 C MET A 12 14.185 -0.493 -13.039 1.00 64.31 C ATOM 210 O MET A 12 14.153 -0.655 -14.259 1.00 13.04 O ATOM 211 CB MET A 12 12.360 -1.834 -11.976 1.00 64.32 C ATOM 212 CG MET A 12 11.950 -3.252 -11.612 1.00 54.23 C ATOM 213 SD MET A 12 10.999 -4.056 -12.917 1.00 22.05 S ATOM 214 CE MET A 12 10.056 -5.244 -11.964 1.00 54.04 C ATOM 0 H MET A 12 13.809 -1.010 -10.093 1.00 52.23 H new ATOM 0 HA MET A 12 14.316 -2.556 -12.495 1.00 64.43 H new ATOM 0 HB2 MET A 12 11.972 -1.148 -11.223 1.00 64.32 H new ATOM 0 HB3 MET A 12 11.896 -1.562 -12.924 1.00 64.32 H new ATOM 0 HG2 MET A 12 12.842 -3.842 -11.402 1.00 54.23 H new ATOM 0 HG3 MET A 12 11.359 -3.232 -10.697 1.00 54.23 H new ATOM 0 HE1 MET A 12 9.417 -5.821 -12.632 1.00 54.04 H new ATOM 0 HE2 MET A 12 10.738 -5.917 -11.444 1.00 54.04 H new ATOM 0 HE3 MET A 12 9.439 -4.718 -11.235 1.00 54.04 H new ATOM 224 N MET A 13 14.486 0.670 -12.471 1.00 65.11 N ATOM 225 CA MET A 13 14.804 1.849 -13.268 1.00 1.43 C ATOM 226 C MET A 13 16.279 1.862 -13.656 1.00 61.14 C ATOM 227 O MET A 13 16.636 2.279 -14.758 1.00 32.13 O ATOM 228 CB MET A 13 14.458 3.123 -12.493 1.00 70.51 C ATOM 229 CG MET A 13 14.277 4.343 -13.380 1.00 52.35 C ATOM 230 SD MET A 13 12.606 4.476 -14.046 1.00 44.33 S ATOM 231 CE MET A 13 12.931 5.270 -15.619 1.00 30.30 C ATOM 0 H MET A 13 14.516 0.821 -11.463 1.00 65.11 H new ATOM 0 HA MET A 13 14.207 1.812 -14.179 1.00 1.43 H new ATOM 0 HB2 MET A 13 13.542 2.956 -11.927 1.00 70.51 H new ATOM 0 HB3 MET A 13 15.248 3.324 -11.769 1.00 70.51 H new ATOM 0 HG2 MET A 13 14.508 5.241 -12.807 1.00 52.35 H new ATOM 0 HG3 MET A 13 14.990 4.298 -14.204 1.00 52.35 H new ATOM 0 HE1 MET A 13 11.992 5.421 -16.151 1.00 30.30 H new ATOM 0 HE2 MET A 13 13.410 6.234 -15.448 1.00 30.30 H new ATOM 0 HE3 MET A 13 13.589 4.639 -16.216 1.00 30.30 H new ATOM 241 N GLU A 14 17.131 1.403 -12.745 1.00 32.42 N ATOM 242 CA GLU A 14 18.567 1.363 -12.994 1.00 30.23 C ATOM 243 C GLU A 14 18.927 0.203 -13.918 1.00 22.15 C ATOM 244 O GLU A 14 19.930 0.252 -14.629 1.00 71.30 O ATOM 245 CB GLU A 14 19.332 1.235 -11.675 1.00 3.32 C ATOM 246 CG GLU A 14 19.227 -0.141 -11.041 1.00 21.53 C ATOM 247 CD GLU A 14 19.991 -0.242 -9.735 1.00 23.31 C ATOM 248 OE1 GLU A 14 20.216 0.808 -9.097 1.00 35.21 O ATOM 249 OE2 GLU A 14 20.365 -1.370 -9.351 1.00 61.11 O ATOM 0 H GLU A 14 16.852 1.054 -11.828 1.00 32.42 H new ATOM 0 HA GLU A 14 18.851 2.295 -13.482 1.00 30.23 H new ATOM 0 HB2 GLU A 14 20.383 1.465 -11.851 1.00 3.32 H new ATOM 0 HB3 GLU A 14 18.955 1.979 -10.973 1.00 3.32 H new ATOM 0 HG2 GLU A 14 18.178 -0.375 -10.863 1.00 21.53 H new ATOM 0 HG3 GLU A 14 19.606 -0.888 -11.738 1.00 21.53 H new ATOM 256 N GLU A 15 18.102 -0.839 -13.899 1.00 55.14 N ATOM 257 CA GLU A 15 18.334 -2.012 -14.734 1.00 50.43 C ATOM 258 C GLU A 15 17.902 -1.749 -16.174 1.00 42.41 C ATOM 259 O GLU A 15 18.470 -2.303 -17.115 1.00 31.24 O ATOM 260 CB GLU A 15 17.579 -3.220 -14.176 1.00 41.05 C ATOM 261 CG GLU A 15 16.081 -3.171 -14.427 1.00 2.52 C ATOM 262 CD GLU A 15 15.365 -4.411 -13.928 1.00 41.41 C ATOM 263 OE1 GLU A 15 15.996 -5.211 -13.207 1.00 62.31 O ATOM 264 OE2 GLU A 15 14.173 -4.580 -14.259 1.00 52.20 O ATOM 0 H GLU A 15 17.268 -0.895 -13.315 1.00 55.14 H new ATOM 0 HA GLU A 15 19.403 -2.226 -14.727 1.00 50.43 H new ATOM 0 HB2 GLU A 15 17.984 -4.128 -14.622 1.00 41.05 H new ATOM 0 HB3 GLU A 15 17.757 -3.285 -13.103 1.00 41.05 H new ATOM 0 HG2 GLU A 15 15.663 -2.292 -13.936 1.00 2.52 H new ATOM 0 HG3 GLU A 15 15.899 -3.056 -15.496 1.00 2.52 H new ATOM 271 N ALA A 16 16.893 -0.899 -16.337 1.00 64.03 N ATOM 272 CA ALA A 16 16.386 -0.561 -17.661 1.00 71.02 C ATOM 273 C ALA A 16 17.032 0.716 -18.187 1.00 41.13 C ATOM 274 O ALA A 16 16.898 1.052 -19.363 1.00 72.11 O ATOM 275 CB ALA A 16 14.872 -0.412 -17.624 1.00 61.20 C ATOM 0 H ALA A 16 16.411 -0.432 -15.569 1.00 64.03 H new ATOM 0 HA ALA A 16 16.644 -1.374 -18.340 1.00 71.02 H new ATOM 0 HB1 ALA A 16 14.507 -0.159 -18.619 1.00 61.20 H new ATOM 0 HB2 ALA A 16 14.422 -1.350 -17.300 1.00 61.20 H new ATOM 0 HB3 ALA A 16 14.601 0.381 -16.926 1.00 61.20 H new ATOM 281 N ASN A 17 17.733 1.425 -17.308 1.00 62.40 N ATOM 282 CA ASN A 17 18.399 2.666 -17.684 1.00 43.23 C ATOM 283 C ASN A 17 19.796 2.390 -18.232 1.00 60.44 C ATOM 284 O ASN A 17 20.472 3.293 -18.724 1.00 34.23 O ATOM 285 CB ASN A 17 18.489 3.607 -16.481 1.00 34.53 C ATOM 286 CG ASN A 17 17.315 4.564 -16.407 1.00 11.12 C ATOM 287 OD1 ASN A 17 16.168 4.134 -16.919 1.00 33.10 O flip ATOM 288 ND2 ASN A 17 17.439 5.677 -15.895 1.00 13.10 N flip ATOM 0 H ASN A 17 17.854 1.161 -16.330 1.00 62.40 H new ATOM 0 HA ASN A 17 17.808 3.142 -18.466 1.00 43.23 H new ATOM 0 HB2 ASN A 17 18.533 3.018 -15.565 1.00 34.53 H new ATOM 0 HB3 ASN A 17 19.416 4.177 -16.538 1.00 34.53 H new ATOM 0 HD21 ASN A 17 18.340 5.966 -15.514 1.00 13.10 H new ATOM 0 HD22 ASN A 17 16.641 6.310 -15.852 1.00 13.10 H new ATOM 295 N GLY A 18 20.222 1.133 -18.145 1.00 4.23 N ATOM 296 CA GLY A 18 21.536 0.760 -18.636 1.00 32.50 C ATOM 297 C GLY A 18 22.437 0.230 -17.538 1.00 13.43 C ATOM 298 O GLY A 18 23.601 0.616 -17.443 1.00 4.13 O ATOM 0 H GLY A 18 19.681 0.367 -17.744 1.00 4.23 H new ATOM 0 HA2 GLY A 18 21.429 0.001 -19.411 1.00 32.50 H new ATOM 0 HA3 GLY A 18 22.006 1.627 -19.101 1.00 32.50 H new ATOM 302 N GLN A 19 21.896 -0.654 -16.706 1.00 0.13 N ATOM 303 CA GLN A 19 22.659 -1.234 -15.607 1.00 62.42 C ATOM 304 C GLN A 19 24.030 -1.703 -16.085 1.00 34.54 C ATOM 305 O GLN A 19 24.973 -1.798 -15.298 1.00 54.43 O ATOM 306 CB GLN A 19 21.893 -2.405 -14.989 1.00 22.22 C ATOM 307 CG GLN A 19 22.793 -3.452 -14.351 1.00 54.23 C ATOM 308 CD GLN A 19 22.063 -4.307 -13.334 1.00 70.03 C ATOM 309 OE1 GLN A 19 21.374 -3.792 -12.453 1.00 74.14 O ATOM 310 NE2 GLN A 19 22.211 -5.622 -13.451 1.00 11.53 N ATOM 0 H GLN A 19 20.933 -0.984 -16.772 1.00 0.13 H new ATOM 0 HA GLN A 19 22.802 -0.463 -14.850 1.00 62.42 H new ATOM 0 HB2 GLN A 19 21.205 -2.021 -14.235 1.00 22.22 H new ATOM 0 HB3 GLN A 19 21.287 -2.880 -15.761 1.00 22.22 H new ATOM 0 HG2 GLN A 19 23.206 -4.093 -15.129 1.00 54.23 H new ATOM 0 HG3 GLN A 19 23.634 -2.956 -13.866 1.00 54.23 H new ATOM 0 HE21 GLN A 19 22.792 -6.006 -14.197 1.00 11.53 H new ATOM 0 HE22 GLN A 19 21.744 -6.248 -12.795 1.00 11.53 H new ATOM 319 N ILE A 20 24.132 -1.997 -17.377 1.00 2.55 N ATOM 320 CA ILE A 20 25.388 -2.455 -17.958 1.00 34.10 C ATOM 321 C ILE A 20 25.899 -1.473 -19.006 1.00 4.41 C ATOM 322 O ILE A 20 27.051 -1.548 -19.432 1.00 4.12 O ATOM 323 CB ILE A 20 25.234 -3.844 -18.605 1.00 23.43 C ATOM 324 CG1 ILE A 20 24.113 -4.629 -17.920 1.00 4.12 C ATOM 325 CG2 ILE A 20 26.546 -4.611 -18.531 1.00 4.25 C ATOM 326 CD1 ILE A 20 22.745 -4.368 -18.510 1.00 3.21 C ATOM 0 H ILE A 20 23.361 -1.926 -18.041 1.00 2.55 H new ATOM 0 HA ILE A 20 26.108 -2.520 -17.143 1.00 34.10 H new ATOM 0 HB ILE A 20 24.971 -3.712 -19.655 1.00 23.43 H new ATOM 0 HG12 ILE A 20 24.332 -5.695 -17.989 1.00 4.12 H new ATOM 0 HG13 ILE A 20 24.097 -4.375 -16.860 1.00 4.12 H new ATOM 0 HG21 ILE A 20 26.421 -5.591 -18.992 1.00 4.25 H new ATOM 0 HG22 ILE A 20 27.322 -4.057 -19.060 1.00 4.25 H new ATOM 0 HG23 ILE A 20 26.836 -4.736 -17.488 1.00 4.25 H new ATOM 0 HD11 ILE A 20 22.000 -4.957 -17.976 1.00 3.21 H new ATOM 0 HD12 ILE A 20 22.505 -3.309 -18.417 1.00 3.21 H new ATOM 0 HD13 ILE A 20 22.743 -4.649 -19.563 1.00 3.21 H new ATOM 338 N ALA A 21 25.035 -0.550 -19.416 1.00 61.11 N ATOM 339 CA ALA A 21 25.401 0.450 -20.411 1.00 55.32 C ATOM 340 C ALA A 21 25.535 1.831 -19.778 1.00 0.00 C ATOM 341 O ALA A 21 25.051 2.084 -18.674 1.00 44.14 O ATOM 342 CB ALA A 21 24.372 0.480 -21.532 1.00 63.44 C ATOM 0 H ALA A 21 24.077 -0.474 -19.074 1.00 61.11 H new ATOM 0 HA ALA A 21 26.370 0.174 -20.828 1.00 55.32 H new ATOM 0 HB1 ALA A 21 24.658 1.231 -22.268 1.00 63.44 H new ATOM 0 HB2 ALA A 21 24.327 -0.498 -22.011 1.00 63.44 H new ATOM 0 HB3 ALA A 21 23.393 0.728 -21.121 1.00 63.44 H new ATOM 348 N PRO A 22 26.208 2.747 -20.491 1.00 20.35 N ATOM 349 CA PRO A 22 26.422 4.117 -20.017 1.00 52.51 C ATOM 350 C PRO A 22 25.134 4.933 -20.002 1.00 55.10 C ATOM 351 O PRO A 22 25.120 6.080 -19.555 1.00 71.53 O ATOM 352 CB PRO A 22 27.408 4.695 -21.035 1.00 62.45 C ATOM 353 CG PRO A 22 27.185 3.897 -22.273 1.00 71.45 C ATOM 354 CD PRO A 22 26.812 2.514 -21.813 1.00 54.55 C ATOM 0 HA PRO A 22 26.786 4.140 -18.990 1.00 52.51 H new ATOM 0 HB2 PRO A 22 27.222 5.755 -21.208 1.00 62.45 H new ATOM 0 HB3 PRO A 22 28.436 4.605 -20.686 1.00 62.45 H new ATOM 0 HG2 PRO A 22 26.392 4.333 -22.881 1.00 71.45 H new ATOM 0 HG3 PRO A 22 28.084 3.874 -22.890 1.00 71.45 H new ATOM 0 HD2 PRO A 22 26.110 2.038 -22.498 1.00 54.55 H new ATOM 0 HD3 PRO A 22 27.684 1.863 -21.748 1.00 54.55 H new ATOM 362 N GLU A 23 24.053 4.334 -20.493 1.00 21.34 N ATOM 363 CA GLU A 23 22.760 5.006 -20.535 1.00 41.40 C ATOM 364 C GLU A 23 22.340 5.467 -19.142 1.00 22.40 C ATOM 365 O GLU A 23 21.683 6.495 -18.989 1.00 4.45 O ATOM 366 CB GLU A 23 21.695 4.076 -21.119 1.00 41.03 C ATOM 367 CG GLU A 23 21.623 4.110 -22.637 1.00 25.13 C ATOM 368 CD GLU A 23 20.525 5.022 -23.149 1.00 25.23 C ATOM 369 OE1 GLU A 23 19.376 4.550 -23.279 1.00 2.43 O ATOM 370 OE2 GLU A 23 20.815 6.206 -23.419 1.00 71.24 O ATOM 0 H GLU A 23 24.048 3.385 -20.867 1.00 21.34 H new ATOM 0 HA GLU A 23 22.857 5.883 -21.175 1.00 41.40 H new ATOM 0 HB2 GLU A 23 21.900 3.055 -20.796 1.00 41.03 H new ATOM 0 HB3 GLU A 23 20.722 4.350 -20.711 1.00 41.03 H new ATOM 0 HG2 GLU A 23 22.582 4.443 -23.035 1.00 25.13 H new ATOM 0 HG3 GLU A 23 21.456 3.100 -23.012 1.00 25.13 H new ATOM 377 N ASN A 24 22.724 4.696 -18.130 1.00 24.32 N ATOM 378 CA ASN A 24 22.387 5.023 -16.749 1.00 62.11 C ATOM 379 C ASN A 24 22.734 6.475 -16.434 1.00 24.33 C ATOM 380 O ASN A 24 23.900 6.816 -16.236 1.00 55.50 O ATOM 381 CB ASN A 24 23.125 4.090 -15.787 1.00 64.31 C ATOM 382 CG ASN A 24 22.274 2.911 -15.357 1.00 55.03 C ATOM 383 OD1 ASN A 24 22.739 1.772 -15.330 1.00 70.43 O ATOM 384 ND2 ASN A 24 21.018 3.181 -15.019 1.00 21.23 N ATOM 0 H ASN A 24 23.269 3.841 -18.240 1.00 24.32 H new ATOM 0 HA ASN A 24 21.313 4.889 -16.622 1.00 62.11 H new ATOM 0 HB2 ASN A 24 24.033 3.724 -16.266 1.00 64.31 H new ATOM 0 HB3 ASN A 24 23.434 4.652 -14.906 1.00 64.31 H new ATOM 0 HD21 ASN A 24 20.397 2.428 -14.722 1.00 21.23 H new ATOM 0 HD22 ASN A 24 20.675 4.141 -15.056 1.00 21.23 H new