USER MOD reduce.3.24.130724 H: found=0, std=0, add=193, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 192 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 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 135:sc= 1.16 (180deg=-0.485) USER MOD Single : A 12 LYS NZ :NH3+ -157:sc= -0.0884 (180deg=-0.461) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN :FLIP amide:sc= -0.0396 F(o=-0.59,f=-0.04) USER MOD Single : A 22 ASN : amide:sc= -0.0206 K(o=-0.021,f=-1.1) USER MOD ----------------------------------------------------------------- HETATM 1 N FME A 1 3.310 -1.349 -0.818 1.00 62.42 N HETATM 2 CN FME A 1 3.680 -2.021 -1.973 1.00 14.42 C HETATM 3 O1 FME A 1 3.041 -2.000 -2.999 1.00 22.44 O HETATM 4 CA FME A 1 2.209 -0.365 -0.949 1.00 51.21 C HETATM 5 CB FME A 1 1.438 -0.178 0.378 1.00 54.33 C HETATM 6 CG FME A 1 2.200 0.614 1.457 1.00 53.20 C HETATM 7 SD FME A 1 3.215 -0.545 2.435 1.00 51.30 S HETATM 8 CE FME A 1 1.959 -1.008 3.660 1.00 13.14 C HETATM 9 C FME A 1 2.646 0.934 -1.626 1.00 34.25 C HETATM 10 O FME A 1 3.759 1.421 -1.435 1.00 1.33 O HETATM 0 HG3 FME A 1 2.833 1.370 0.993 1.00 53.20 H new HETATM 0 HG2 FME A 1 1.498 1.140 2.105 1.00 53.20 H new HETATM 0 HE3 FME A 1 2.384 -1.723 4.364 1.00 13.14 H new HETATM 0 HE2 FME A 1 1.631 -0.119 4.199 1.00 13.14 H new HETATM 0 HE1 FME A 1 1.106 -1.460 3.154 1.00 13.14 H new HETATM 0 HCN FME A 1 4.602 -2.603 -1.955 1.00 14.42 H new HETATM 0 HB3 FME A 1 0.498 0.332 0.168 1.00 54.33 H new HETATM 0 HB2 FME A 1 1.185 -1.160 0.778 1.00 54.33 H new HETATM 0 HA FME A 1 1.481 -0.787 -1.641 1.00 51.21 H new HETATM 0 H FME A 1 3.771 -1.523 0.075 1.00 62.42 H new ATOM 20 N GLU A 2 1.731 1.500 -2.407 1.00 31.13 N ATOM 21 CA GLU A 2 1.991 2.756 -3.101 1.00 25.44 C ATOM 22 C GLU A 2 0.994 3.829 -2.675 1.00 3.51 C ATOM 23 O GLU A 2 0.365 4.475 -3.513 1.00 52.22 O ATOM 24 CB GLU A 2 1.922 2.551 -4.615 1.00 53.03 C ATOM 25 CG GLU A 2 0.599 1.974 -5.091 1.00 40.44 C ATOM 26 CD GLU A 2 0.506 1.899 -6.603 1.00 31.30 C ATOM 27 OE1 GLU A 2 1.420 1.317 -7.225 1.00 35.45 O ATOM 28 OE2 GLU A 2 -0.480 2.421 -7.164 1.00 45.22 O ATOM 0 H GLU A 2 0.804 1.109 -2.575 1.00 31.13 H new ATOM 0 HA GLU A 2 2.993 3.090 -2.833 1.00 25.44 H new ATOM 0 HB2 GLU A 2 2.091 3.507 -5.111 1.00 53.03 H new ATOM 0 HB3 GLU A 2 2.730 1.886 -4.920 1.00 53.03 H new ATOM 0 HG2 GLU A 2 0.471 0.976 -4.673 1.00 40.44 H new ATOM 0 HG3 GLU A 2 -0.218 2.586 -4.710 1.00 40.44 H new ATOM 35 N PHE A 3 0.855 4.014 -1.366 1.00 45.33 N ATOM 36 CA PHE A 3 -0.066 5.008 -0.828 1.00 41.31 C ATOM 37 C PHE A 3 0.643 6.340 -0.599 1.00 64.31 C ATOM 38 O PHE A 3 0.077 7.407 -0.835 1.00 74.31 O ATOM 39 CB PHE A 3 -0.677 4.511 0.484 1.00 61.24 C ATOM 40 CG PHE A 3 -1.494 5.550 1.196 1.00 13.12 C ATOM 41 CD1 PHE A 3 -1.267 5.832 2.534 1.00 72.14 C ATOM 42 CD2 PHE A 3 -2.490 6.245 0.529 1.00 72.33 C ATOM 43 CE1 PHE A 3 -2.017 6.788 3.192 1.00 33.03 C ATOM 44 CE2 PHE A 3 -3.243 7.202 1.182 1.00 51.00 C ATOM 45 CZ PHE A 3 -3.007 7.473 2.516 1.00 53.13 C ATOM 0 H PHE A 3 1.369 3.488 -0.659 1.00 45.33 H new ATOM 0 HA PHE A 3 -0.862 5.161 -1.557 1.00 41.31 H new ATOM 0 HB2 PHE A 3 -1.306 3.645 0.278 1.00 61.24 H new ATOM 0 HB3 PHE A 3 0.123 4.175 1.144 1.00 61.24 H new ATOM 0 HD1 PHE A 3 -0.495 5.298 3.068 1.00 72.14 H new ATOM 0 HD2 PHE A 3 -2.680 6.036 -0.513 1.00 72.33 H new ATOM 0 HE1 PHE A 3 -1.829 6.999 4.234 1.00 33.03 H new ATOM 0 HE2 PHE A 3 -4.015 7.738 0.650 1.00 51.00 H new ATOM 0 HZ PHE A 3 -3.596 8.219 3.029 1.00 53.13 H new ATOM 55 N VAL A 4 1.888 6.269 -0.137 1.00 33.32 N ATOM 56 CA VAL A 4 2.676 7.467 0.124 1.00 11.22 C ATOM 57 C VAL A 4 3.345 7.973 -1.149 1.00 11.01 C ATOM 58 O VAL A 4 3.696 9.148 -1.253 1.00 73.11 O ATOM 59 CB VAL A 4 3.757 7.207 1.190 1.00 15.25 C ATOM 60 CG1 VAL A 4 3.118 6.961 2.549 1.00 2.41 C ATOM 61 CG2 VAL A 4 4.634 6.033 0.784 1.00 33.30 C ATOM 0 H VAL A 4 2.372 5.394 0.064 1.00 33.32 H new ATOM 0 HA VAL A 4 1.986 8.225 0.494 1.00 11.22 H new ATOM 0 HB VAL A 4 4.388 8.093 1.266 1.00 15.25 H new ATOM 0 HG11 VAL A 4 3.897 6.779 3.290 1.00 2.41 H new ATOM 0 HG12 VAL A 4 2.536 7.835 2.841 1.00 2.41 H new ATOM 0 HG13 VAL A 4 2.463 6.092 2.491 1.00 2.41 H new ATOM 0 HG21 VAL A 4 5.392 5.864 1.549 1.00 33.30 H new ATOM 0 HG22 VAL A 4 4.019 5.139 0.678 1.00 33.30 H new ATOM 0 HG23 VAL A 4 5.120 6.254 -0.166 1.00 33.30 H new ATOM 71 N ALA A 5 3.518 7.078 -2.116 1.00 22.45 N ATOM 72 CA ALA A 5 4.143 7.434 -3.383 1.00 71.55 C ATOM 73 C ALA A 5 3.477 8.660 -3.999 1.00 33.53 C ATOM 74 O ALA A 5 4.116 9.436 -4.709 1.00 71.32 O ATOM 75 CB ALA A 5 4.085 6.259 -4.349 1.00 32.34 C ATOM 0 H ALA A 5 3.234 6.101 -2.046 1.00 22.45 H new ATOM 0 HA ALA A 5 5.187 7.679 -3.188 1.00 71.55 H new ATOM 0 HB1 ALA A 5 4.556 6.539 -5.291 1.00 32.34 H new ATOM 0 HB2 ALA A 5 4.613 5.408 -3.919 1.00 32.34 H new ATOM 0 HB3 ALA A 5 3.045 5.987 -4.529 1.00 32.34 H new ATOM 81 N LYS A 6 2.188 8.828 -3.722 1.00 41.20 N ATOM 82 CA LYS A 6 1.434 9.960 -4.247 1.00 41.24 C ATOM 83 C LYS A 6 1.128 10.969 -3.145 1.00 22.11 C ATOM 84 O LYS A 6 1.089 12.176 -3.387 1.00 42.02 O ATOM 85 CB LYS A 6 0.131 9.478 -4.888 1.00 74.20 C ATOM 86 CG LYS A 6 0.315 8.897 -6.279 1.00 41.44 C ATOM 87 CD LYS A 6 -0.958 8.237 -6.781 1.00 62.43 C ATOM 88 CE LYS A 6 -1.048 8.281 -8.299 1.00 10.30 C ATOM 89 NZ LYS A 6 -1.740 9.510 -8.778 1.00 0.15 N ATOM 0 H LYS A 6 1.644 8.194 -3.137 1.00 41.20 H new ATOM 0 HA LYS A 6 2.045 10.451 -5.005 1.00 41.24 H new ATOM 0 HB2 LYS A 6 -0.323 8.723 -4.245 1.00 74.20 H new ATOM 0 HB3 LYS A 6 -0.568 10.313 -4.942 1.00 74.20 H new ATOM 0 HG2 LYS A 6 0.612 9.688 -6.968 1.00 41.44 H new ATOM 0 HG3 LYS A 6 1.124 8.166 -6.265 1.00 41.44 H new ATOM 0 HD2 LYS A 6 -0.989 7.201 -6.444 1.00 62.43 H new ATOM 0 HD3 LYS A 6 -1.824 8.739 -6.349 1.00 62.43 H new ATOM 0 HE2 LYS A 6 -0.045 8.240 -8.724 1.00 10.30 H new ATOM 0 HE3 LYS A 6 -1.582 7.401 -8.657 1.00 10.30 H new ATOM 0 HZ1 LYS A 6 -1.781 9.503 -9.817 1.00 0.15 H new ATOM 0 HZ2 LYS A 6 -2.706 9.537 -8.393 1.00 0.15 H new ATOM 0 HZ3 LYS A 6 -1.217 10.350 -8.458 1.00 0.15 H new ATOM 103 N LEU A 7 0.913 10.468 -1.934 1.00 21.53 N ATOM 104 CA LEU A 7 0.612 11.325 -0.793 1.00 2.42 C ATOM 105 C LEU A 7 1.821 12.177 -0.418 1.00 21.42 C ATOM 106 O LEU A 7 1.773 13.405 -0.483 1.00 12.14 O ATOM 107 CB LEU A 7 0.178 10.480 0.406 1.00 71.13 C ATOM 108 CG LEU A 7 -0.944 11.062 1.266 1.00 31.22 C ATOM 109 CD1 LEU A 7 -0.499 12.364 1.914 1.00 33.44 C ATOM 110 CD2 LEU A 7 -2.198 11.281 0.432 1.00 64.54 C ATOM 0 H LEU A 7 0.942 9.472 -1.717 1.00 21.53 H new ATOM 0 HA LEU A 7 -0.205 11.989 -1.075 1.00 2.42 H new ATOM 0 HB2 LEU A 7 -0.141 9.504 0.041 1.00 71.13 H new ATOM 0 HB3 LEU A 7 1.048 10.314 1.042 1.00 71.13 H new ATOM 0 HG LEU A 7 -1.178 10.348 2.056 1.00 31.22 H new ATOM 0 HD11 LEU A 7 -1.310 12.764 2.522 1.00 33.44 H new ATOM 0 HD12 LEU A 7 0.370 12.178 2.545 1.00 33.44 H new ATOM 0 HD13 LEU A 7 -0.237 13.085 1.140 1.00 33.44 H new ATOM 0 HD21 LEU A 7 -2.986 11.696 1.061 1.00 64.54 H new ATOM 0 HD22 LEU A 7 -1.979 11.975 -0.379 1.00 64.54 H new ATOM 0 HD23 LEU A 7 -2.529 10.329 0.016 1.00 64.54 H new ATOM 122 N PHE A 8 2.906 11.515 -0.027 1.00 53.33 N ATOM 123 CA PHE A 8 4.128 12.211 0.357 1.00 63.01 C ATOM 124 C PHE A 8 4.627 13.101 -0.778 1.00 22.12 C ATOM 125 O PHE A 8 5.265 14.127 -0.543 1.00 5.20 O ATOM 126 CB PHE A 8 5.213 11.204 0.745 1.00 71.11 C ATOM 127 CG PHE A 8 5.158 10.790 2.188 1.00 72.54 C ATOM 128 CD1 PHE A 8 3.951 10.452 2.779 1.00 25.44 C ATOM 129 CD2 PHE A 8 6.312 10.739 2.952 1.00 63.50 C ATOM 130 CE1 PHE A 8 3.897 10.069 4.107 1.00 43.53 C ATOM 131 CE2 PHE A 8 6.264 10.357 4.279 1.00 23.24 C ATOM 132 CZ PHE A 8 5.055 10.023 4.858 1.00 43.12 C ATOM 0 H PHE A 8 2.963 10.498 0.032 1.00 53.33 H new ATOM 0 HA PHE A 8 3.902 12.841 1.217 1.00 63.01 H new ATOM 0 HB2 PHE A 8 5.117 10.318 0.117 1.00 71.11 H new ATOM 0 HB3 PHE A 8 6.191 11.637 0.537 1.00 71.11 H new ATOM 0 HD1 PHE A 8 3.042 10.488 2.196 1.00 25.44 H new ATOM 0 HD2 PHE A 8 7.260 11.001 2.506 1.00 63.50 H new ATOM 0 HE1 PHE A 8 2.951 9.806 4.556 1.00 43.53 H new ATOM 0 HE2 PHE A 8 7.171 10.320 4.863 1.00 23.24 H new ATOM 0 HZ PHE A 8 5.016 9.727 5.896 1.00 43.12 H new ATOM 142 N LYS A 9 4.332 12.700 -2.010 1.00 20.24 N ATOM 143 CA LYS A 9 4.749 13.459 -3.183 1.00 13.15 C ATOM 144 C LYS A 9 3.900 14.716 -3.347 1.00 74.41 C ATOM 145 O LYS A 9 4.384 15.748 -3.810 1.00 43.14 O ATOM 146 CB LYS A 9 4.645 12.593 -4.440 1.00 23.43 C ATOM 147 CG LYS A 9 5.649 12.963 -5.518 1.00 22.33 C ATOM 148 CD LYS A 9 5.037 12.870 -6.905 1.00 50.23 C ATOM 149 CE LYS A 9 4.981 11.431 -7.395 1.00 43.21 C ATOM 150 NZ LYS A 9 3.663 10.800 -7.112 1.00 73.33 N ATOM 0 H LYS A 9 3.805 11.853 -2.222 1.00 20.24 H new ATOM 0 HA LYS A 9 5.787 13.759 -3.041 1.00 13.15 H new ATOM 0 HB2 LYS A 9 4.789 11.548 -4.164 1.00 23.43 H new ATOM 0 HB3 LYS A 9 3.638 12.679 -4.848 1.00 23.43 H new ATOM 0 HG2 LYS A 9 6.011 13.977 -5.346 1.00 22.33 H new ATOM 0 HG3 LYS A 9 6.512 12.301 -5.455 1.00 22.33 H new ATOM 0 HD2 LYS A 9 4.031 13.289 -6.889 1.00 50.23 H new ATOM 0 HD3 LYS A 9 5.621 13.470 -7.602 1.00 50.23 H new ATOM 0 HE2 LYS A 9 5.173 11.405 -8.468 1.00 43.21 H new ATOM 0 HE3 LYS A 9 5.771 10.853 -6.915 1.00 43.21 H new ATOM 0 HZ1 LYS A 9 3.338 10.282 -7.954 1.00 73.33 H new ATOM 0 HZ2 LYS A 9 3.759 10.139 -6.315 1.00 73.33 H new ATOM 0 HZ3 LYS A 9 2.970 11.537 -6.870 1.00 73.33 H new ATOM 164 N PHE A 10 2.631 14.621 -2.963 1.00 52.24 N ATOM 165 CA PHE A 10 1.714 15.751 -3.068 1.00 65.20 C ATOM 166 C PHE A 10 2.180 16.911 -2.193 1.00 55.33 C ATOM 167 O PHE A 10 2.274 18.050 -2.652 1.00 11.13 O ATOM 168 CB PHE A 10 0.301 15.327 -2.664 1.00 11.13 C ATOM 169 CG PHE A 10 -0.779 16.143 -3.315 1.00 2.42 C ATOM 170 CD1 PHE A 10 -1.443 15.671 -4.435 1.00 63.43 C ATOM 171 CD2 PHE A 10 -1.129 17.384 -2.807 1.00 35.13 C ATOM 172 CE1 PHE A 10 -2.437 16.419 -5.037 1.00 31.03 C ATOM 173 CE2 PHE A 10 -2.123 18.136 -3.404 1.00 12.55 C ATOM 174 CZ PHE A 10 -2.777 17.654 -4.521 1.00 1.14 C ATOM 0 H PHE A 10 2.214 13.774 -2.577 1.00 52.24 H new ATOM 0 HA PHE A 10 1.702 16.084 -4.106 1.00 65.20 H new ATOM 0 HB2 PHE A 10 0.158 14.278 -2.922 1.00 11.13 H new ATOM 0 HB3 PHE A 10 0.202 15.406 -1.581 1.00 11.13 H new ATOM 0 HD1 PHE A 10 -1.181 14.706 -4.843 1.00 63.43 H new ATOM 0 HD2 PHE A 10 -0.620 17.768 -1.935 1.00 35.13 H new ATOM 0 HE1 PHE A 10 -2.947 16.038 -5.910 1.00 31.03 H new ATOM 0 HE2 PHE A 10 -2.388 19.101 -2.997 1.00 12.55 H new ATOM 0 HZ PHE A 10 -3.552 18.242 -4.990 1.00 1.14 H new ATOM 184 N PHE A 11 2.468 16.614 -0.931 1.00 24.13 N ATOM 185 CA PHE A 11 2.922 17.632 0.010 1.00 61.31 C ATOM 186 C PHE A 11 4.249 18.235 -0.440 1.00 43.22 C ATOM 187 O PHE A 11 4.516 19.416 -0.215 1.00 23.24 O ATOM 188 CB PHE A 11 3.070 17.033 1.410 1.00 21.31 C ATOM 189 CG PHE A 11 1.788 17.011 2.192 1.00 53.43 C ATOM 190 CD1 PHE A 11 1.675 17.710 3.383 1.00 63.20 C ATOM 191 CD2 PHE A 11 0.695 16.293 1.735 1.00 33.52 C ATOM 192 CE1 PHE A 11 0.496 17.693 4.104 1.00 24.35 C ATOM 193 CE2 PHE A 11 -0.487 16.272 2.452 1.00 3.01 C ATOM 194 CZ PHE A 11 -0.586 16.972 3.639 1.00 64.12 C ATOM 0 H PHE A 11 2.395 15.677 -0.535 1.00 24.13 H new ATOM 0 HA PHE A 11 2.174 18.424 0.039 1.00 61.31 H new ATOM 0 HB2 PHE A 11 3.450 16.015 1.323 1.00 21.31 H new ATOM 0 HB3 PHE A 11 3.814 17.605 1.964 1.00 21.31 H new ATOM 0 HD1 PHE A 11 2.518 18.275 3.752 1.00 63.20 H new ATOM 0 HD2 PHE A 11 0.767 15.743 0.808 1.00 33.52 H new ATOM 0 HE1 PHE A 11 0.421 18.243 5.030 1.00 24.35 H new ATOM 0 HE2 PHE A 11 -1.332 15.709 2.085 1.00 3.01 H new ATOM 0 HZ PHE A 11 -1.508 16.955 4.202 1.00 64.12 H new ATOM 204 N LYS A 12 5.079 17.416 -1.078 1.00 12.21 N ATOM 205 CA LYS A 12 6.378 17.867 -1.561 1.00 65.23 C ATOM 206 C LYS A 12 6.229 19.078 -2.476 1.00 13.43 C ATOM 207 O LYS A 12 7.129 19.913 -2.568 1.00 14.42 O ATOM 208 CB LYS A 12 7.088 16.735 -2.309 1.00 10.35 C ATOM 209 CG LYS A 12 8.496 17.090 -2.755 1.00 55.34 C ATOM 210 CD LYS A 12 9.303 15.848 -3.095 1.00 12.54 C ATOM 211 CE LYS A 12 10.517 16.188 -3.945 1.00 51.24 C ATOM 212 NZ LYS A 12 10.128 16.690 -5.292 1.00 55.42 N ATOM 0 H LYS A 12 4.874 16.436 -1.272 1.00 12.21 H new ATOM 0 HA LYS A 12 6.977 18.157 -0.698 1.00 65.23 H new ATOM 0 HB2 LYS A 12 7.130 15.856 -1.666 1.00 10.35 H new ATOM 0 HB3 LYS A 12 6.497 16.462 -3.183 1.00 10.35 H new ATOM 0 HG2 LYS A 12 8.449 17.744 -3.626 1.00 55.34 H new ATOM 0 HG3 LYS A 12 8.999 17.647 -1.965 1.00 55.34 H new ATOM 0 HD2 LYS A 12 9.626 15.360 -2.176 1.00 12.54 H new ATOM 0 HD3 LYS A 12 8.672 15.137 -3.628 1.00 12.54 H new ATOM 0 HE2 LYS A 12 11.117 16.942 -3.436 1.00 51.24 H new ATOM 0 HE3 LYS A 12 11.143 15.303 -4.054 1.00 51.24 H new ATOM 0 HZ1 LYS A 12 10.914 16.544 -5.957 1.00 55.42 H new ATOM 0 HZ2 LYS A 12 9.290 16.172 -5.627 1.00 55.42 H new ATOM 0 HZ3 LYS A 12 9.908 17.705 -5.234 1.00 55.42 H new ATOM 226 N ASP A 13 5.087 19.169 -3.148 1.00 73.53 N ATOM 227 CA ASP A 13 4.818 20.280 -4.054 1.00 21.14 C ATOM 228 C ASP A 13 4.541 21.561 -3.274 1.00 11.33 C ATOM 229 O ASP A 13 4.860 22.660 -3.730 1.00 62.10 O ATOM 230 CB ASP A 13 3.630 19.952 -4.959 1.00 40.23 C ATOM 231 CG ASP A 13 3.958 18.879 -5.979 1.00 12.12 C ATOM 232 OD1 ASP A 13 5.138 18.480 -6.062 1.00 24.34 O ATOM 233 OD2 ASP A 13 3.034 18.438 -6.693 1.00 73.12 O ATOM 0 H ASP A 13 4.332 18.486 -3.083 1.00 73.53 H new ATOM 0 HA ASP A 13 5.702 20.436 -4.672 1.00 21.14 H new ATOM 0 HB2 ASP A 13 2.791 19.623 -4.347 1.00 40.23 H new ATOM 0 HB3 ASP A 13 3.311 20.856 -5.477 1.00 40.23 H new ATOM 238 N LEU A 14 3.944 21.414 -2.096 1.00 62.51 N ATOM 239 CA LEU A 14 3.622 22.559 -1.252 1.00 45.22 C ATOM 240 C LEU A 14 4.874 23.100 -0.568 1.00 51.01 C ATOM 241 O LEU A 14 5.041 24.312 -0.423 1.00 71.24 O ATOM 242 CB LEU A 14 2.582 22.168 -0.202 1.00 32.33 C ATOM 243 CG LEU A 14 1.372 21.386 -0.714 1.00 70.43 C ATOM 244 CD1 LEU A 14 0.560 20.837 0.448 1.00 34.43 C ATOM 245 CD2 LEU A 14 0.506 22.266 -1.604 1.00 21.41 C ATOM 0 H LEU A 14 3.673 20.512 -1.704 1.00 62.51 H new ATOM 0 HA LEU A 14 3.210 23.343 -1.887 1.00 45.22 H new ATOM 0 HB2 LEU A 14 3.076 21.572 0.565 1.00 32.33 H new ATOM 0 HB3 LEU A 14 2.224 23.077 0.282 1.00 32.33 H new ATOM 0 HG LEU A 14 1.732 20.546 -1.308 1.00 70.43 H new ATOM 0 HD11 LEU A 14 -0.297 20.284 0.064 1.00 34.43 H new ATOM 0 HD12 LEU A 14 1.183 20.172 1.045 1.00 34.43 H new ATOM 0 HD13 LEU A 14 0.210 21.662 1.069 1.00 34.43 H new ATOM 0 HD21 LEU A 14 -0.350 21.693 -1.959 1.00 21.41 H new ATOM 0 HD22 LEU A 14 0.156 23.127 -1.034 1.00 21.41 H new ATOM 0 HD23 LEU A 14 1.092 22.609 -2.457 1.00 21.41 H new ATOM 257 N LEU A 15 5.752 22.194 -0.151 1.00 13.53 N ATOM 258 CA LEU A 15 6.990 22.580 0.517 1.00 43.35 C ATOM 259 C LEU A 15 8.030 23.052 -0.495 1.00 72.43 C ATOM 260 O LEU A 15 8.783 23.989 -0.236 1.00 22.12 O ATOM 261 CB LEU A 15 7.545 21.406 1.325 1.00 75.32 C ATOM 262 CG LEU A 15 6.533 20.645 2.183 1.00 61.22 C ATOM 263 CD1 LEU A 15 7.185 19.430 2.824 1.00 34.52 C ATOM 264 CD2 LEU A 15 5.941 21.559 3.246 1.00 24.51 C ATOM 0 H LEU A 15 5.630 21.188 -0.264 1.00 13.53 H new ATOM 0 HA LEU A 15 6.767 23.405 1.194 1.00 43.35 H new ATOM 0 HB2 LEU A 15 8.008 20.702 0.634 1.00 75.32 H new ATOM 0 HB3 LEU A 15 8.335 21.780 1.976 1.00 75.32 H new ATOM 0 HG LEU A 15 5.724 20.300 1.538 1.00 61.22 H new ATOM 0 HD11 LEU A 15 6.450 18.901 3.431 1.00 34.52 H new ATOM 0 HD12 LEU A 15 7.560 18.765 2.046 1.00 34.52 H new ATOM 0 HD13 LEU A 15 8.013 19.752 3.456 1.00 34.52 H new ATOM 0 HD21 LEU A 15 5.223 21.001 3.847 1.00 24.51 H new ATOM 0 HD22 LEU A 15 6.738 21.934 3.888 1.00 24.51 H new ATOM 0 HD23 LEU A 15 5.437 22.398 2.765 1.00 24.51 H new ATOM 276 N GLY A 16 8.063 22.396 -1.651 1.00 61.34 N ATOM 277 CA GLY A 16 9.012 22.763 -2.686 1.00 3.32 C ATOM 278 C GLY A 16 8.940 24.235 -3.043 1.00 34.40 C ATOM 279 O GLY A 16 9.937 24.833 -3.447 1.00 13.50 O ATOM 0 H GLY A 16 7.449 21.617 -1.889 1.00 61.34 H new ATOM 0 HA2 GLY A 16 10.021 22.522 -2.351 1.00 3.32 H new ATOM 0 HA3 GLY A 16 8.821 22.166 -3.578 1.00 3.32 H new ATOM 283 N LYS A 17 7.756 24.820 -2.896 1.00 31.22 N ATOM 284 CA LYS A 17 7.555 26.230 -3.206 1.00 2.32 C ATOM 285 C LYS A 17 8.397 27.114 -2.291 1.00 21.45 C ATOM 286 O LYS A 17 8.804 28.211 -2.673 1.00 10.02 O ATOM 287 CB LYS A 17 6.076 26.599 -3.068 1.00 62.43 C ATOM 288 CG LYS A 17 5.208 26.057 -4.190 1.00 73.34 C ATOM 289 CD LYS A 17 3.847 26.732 -4.218 1.00 52.11 C ATOM 290 CE LYS A 17 3.879 28.017 -5.031 1.00 11.31 C ATOM 291 NZ LYS A 17 3.803 27.750 -6.494 1.00 13.31 N ATOM 0 H LYS A 17 6.920 24.339 -2.564 1.00 31.22 H new ATOM 0 HA LYS A 17 7.870 26.398 -4.236 1.00 2.32 H new ATOM 0 HB2 LYS A 17 5.703 26.221 -2.116 1.00 62.43 H new ATOM 0 HB3 LYS A 17 5.982 27.685 -3.039 1.00 62.43 H new ATOM 0 HG2 LYS A 17 5.710 26.209 -5.145 1.00 73.34 H new ATOM 0 HG3 LYS A 17 5.079 24.982 -4.065 1.00 73.34 H new ATOM 0 HD2 LYS A 17 3.110 26.050 -4.642 1.00 52.11 H new ATOM 0 HD3 LYS A 17 3.528 26.953 -3.199 1.00 52.11 H new ATOM 0 HE2 LYS A 17 3.046 28.655 -4.735 1.00 11.31 H new ATOM 0 HE3 LYS A 17 4.795 28.565 -4.809 1.00 11.31 H new ATOM 0 HZ1 LYS A 17 3.828 28.651 -7.013 1.00 13.31 H new ATOM 0 HZ2 LYS A 17 4.611 27.162 -6.782 1.00 13.31 H new ATOM 0 HZ3 LYS A 17 2.917 27.250 -6.710 1.00 13.31 H new ATOM 305 N PHE A 18 8.656 26.628 -1.081 1.00 61.41 N ATOM 306 CA PHE A 18 9.450 27.373 -0.112 1.00 3.14 C ATOM 307 C PHE A 18 10.889 26.866 -0.082 1.00 42.15 C ATOM 308 O PHE A 18 11.825 27.632 0.154 1.00 32.54 O ATOM 309 CB PHE A 18 8.830 27.260 1.282 1.00 14.44 C ATOM 310 CG PHE A 18 9.105 28.449 2.159 1.00 72.31 C ATOM 311 CD1 PHE A 18 8.083 29.312 2.519 1.00 50.44 C ATOM 312 CD2 PHE A 18 10.386 28.702 2.623 1.00 53.12 C ATOM 313 CE1 PHE A 18 8.333 30.407 3.325 1.00 33.44 C ATOM 314 CE2 PHE A 18 10.641 29.794 3.430 1.00 3.31 C ATOM 315 CZ PHE A 18 9.614 30.648 3.781 1.00 51.31 C ATOM 0 H PHE A 18 8.327 25.721 -0.749 1.00 61.41 H new ATOM 0 HA PHE A 18 9.458 28.420 -0.416 1.00 3.14 H new ATOM 0 HB2 PHE A 18 7.752 27.134 1.182 1.00 14.44 H new ATOM 0 HB3 PHE A 18 9.212 26.363 1.769 1.00 14.44 H new ATOM 0 HD1 PHE A 18 7.079 29.127 2.166 1.00 50.44 H new ATOM 0 HD2 PHE A 18 11.194 28.039 2.351 1.00 53.12 H new ATOM 0 HE1 PHE A 18 7.528 31.073 3.598 1.00 33.44 H new ATOM 0 HE2 PHE A 18 11.643 29.980 3.786 1.00 3.31 H new ATOM 0 HZ PHE A 18 9.812 31.503 4.411 1.00 51.31 H new ATOM 325 N LEU A 19 11.059 25.571 -0.324 1.00 74.13 N ATOM 326 CA LEU A 19 12.383 24.960 -0.326 1.00 22.44 C ATOM 327 C LEU A 19 13.234 25.507 -1.467 1.00 62.42 C ATOM 328 O LEU A 19 14.458 25.574 -1.366 1.00 24.54 O ATOM 329 CB LEU A 19 12.265 23.439 -0.446 1.00 13.22 C ATOM 330 CG LEU A 19 11.580 22.725 0.720 1.00 55.21 C ATOM 331 CD1 LEU A 19 11.032 21.379 0.273 1.00 32.42 C ATOM 332 CD2 LEU A 19 12.547 22.551 1.881 1.00 21.24 C ATOM 0 H LEU A 19 10.296 24.924 -0.521 1.00 74.13 H new ATOM 0 HA LEU A 19 12.871 25.207 0.617 1.00 22.44 H new ATOM 0 HB2 LEU A 19 11.717 23.208 -1.360 1.00 13.22 H new ATOM 0 HB3 LEU A 19 13.267 23.025 -0.562 1.00 13.22 H new ATOM 0 HG LEU A 19 10.746 23.340 1.058 1.00 55.21 H new ATOM 0 HD11 LEU A 19 10.548 20.885 1.116 1.00 32.42 H new ATOM 0 HD12 LEU A 19 10.306 21.529 -0.526 1.00 32.42 H new ATOM 0 HD13 LEU A 19 11.849 20.757 -0.092 1.00 32.42 H new ATOM 0 HD21 LEU A 19 12.042 22.041 2.702 1.00 21.24 H new ATOM 0 HD22 LEU A 19 13.402 21.958 1.557 1.00 21.24 H new ATOM 0 HD23 LEU A 19 12.891 23.529 2.218 1.00 21.24 H new ATOM 344 N GLY A 20 12.576 25.899 -2.554 1.00 21.11 N ATOM 345 CA GLY A 20 13.288 26.437 -3.698 1.00 51.23 C ATOM 346 C GLY A 20 12.830 25.825 -5.007 1.00 34.52 C ATOM 347 O GLY A 20 13.159 24.679 -5.312 1.00 52.34 O ATOM 0 H GLY A 20 11.563 25.853 -2.662 1.00 21.11 H new ATOM 0 HA2 GLY A 20 13.145 27.517 -3.736 1.00 51.23 H new ATOM 0 HA3 GLY A 20 14.356 26.261 -3.573 1.00 51.23 H new ATOM 351 N ASN A 21 12.066 26.589 -5.781 1.00 31.21 N ATOM 352 CA ASN A 21 11.559 26.113 -7.063 1.00 45.12 C ATOM 353 C ASN A 21 12.252 26.827 -8.220 1.00 61.32 C ATOM 354 O ASN A 21 11.623 27.156 -9.225 1.00 65.01 O ATOM 355 CB ASN A 21 10.047 26.328 -7.149 1.00 70.30 C ATOM 356 CG ASN A 21 9.649 27.763 -6.862 1.00 65.15 C ATOM 357 OD1 ASN A 21 9.561 28.108 -5.583 1.00 32.43 O flip ATOM 358 ND2 ASN A 21 9.425 28.552 -7.781 1.00 62.02 N flip ATOM 0 H ASN A 21 11.784 27.540 -5.543 1.00 31.21 H new ATOM 0 HA ASN A 21 11.772 25.047 -7.137 1.00 45.12 H new ATOM 0 HB2 ASN A 21 9.699 26.050 -8.144 1.00 70.30 H new ATOM 0 HB3 ASN A 21 9.548 25.667 -6.440 1.00 70.30 H new ATOM 0 HD21 ASN A 21 9.505 28.243 -8.750 1.00 62.02 H new ATOM 0 HD22 ASN A 21 9.160 29.515 -7.573 1.00 62.02 H new ATOM 365 N ASN A 22 13.552 27.062 -8.070 1.00 74.34 N ATOM 366 CA ASN A 22 14.330 27.736 -9.103 1.00 4.23 C ATOM 367 C ASN A 22 15.222 26.746 -9.846 1.00 21.15 C ATOM 368 O ASN A 22 15.964 25.981 -9.230 1.00 33.14 O ATOM 369 CB ASN A 22 15.185 28.844 -8.484 1.00 12.41 C ATOM 370 CG ASN A 22 14.363 29.815 -7.658 1.00 51.44 C ATOM 371 OD1 ASN A 22 13.144 29.899 -7.809 1.00 71.25 O ATOM 372 ND2 ASN A 22 15.029 30.556 -6.780 1.00 33.44 N ATOM 0 H ASN A 22 14.088 26.796 -7.244 1.00 74.34 H new ATOM 0 HA ASN A 22 13.634 28.177 -9.817 1.00 4.23 H new ATOM 0 HB2 ASN A 22 15.955 28.397 -7.855 1.00 12.41 H new ATOM 0 HB3 ASN A 22 15.698 29.389 -9.276 1.00 12.41 H new ATOM 0 HD21 ASN A 22 14.530 31.228 -6.197 1.00 33.44 H new ATOM 0 HD22 ASN A 22 16.040 30.453 -6.688 1.00 33.44 H new TER 379 ASN A 22