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 8 GLN : amide:sc= -0.221 K(o=-0.34,f=-2!) USER MOD Set 1.2: A 12 MET CE :methyl -154:sc= -0.118 (180deg=0) USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 MET CE :methyl 164:sc= 0 (180deg=-0.136) USER MOD Single : A 17 ASN : amide:sc= -1.7 K(o=-1.7,f=-0.92) USER MOD Single : A 19 GLN : amide:sc= -0.2 X(o=-0.2,f=-0.05) USER MOD Single : A 24 ASN : amide:sc= -2.04 K(o=-2,f=-0.046) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 0.796 -0.574 -0.508 1.00 5.24 N ATOM 2 CA LYS A 1 1.595 -0.540 -1.727 1.00 4.31 C ATOM 3 C LYS A 1 2.597 0.610 -1.689 1.00 23.11 C ATOM 4 O LYS A 1 2.345 1.685 -2.233 1.00 14.02 O ATOM 5 CB LYS A 1 0.688 -0.400 -2.952 1.00 5.54 C ATOM 6 CG LYS A 1 0.687 -1.624 -3.851 1.00 11.25 C ATOM 7 CD LYS A 1 -0.505 -2.522 -3.567 1.00 32.41 C ATOM 8 CE LYS A 1 -1.766 -2.004 -4.241 1.00 35.31 C ATOM 9 NZ LYS A 1 -2.791 -3.073 -4.397 1.00 33.54 N ATOM 0 H1 LYS A 1 0.122 -1.364 -0.557 1.00 5.24 H new ATOM 0 H2 LYS A 1 1.421 -0.702 0.313 1.00 5.24 H new ATOM 0 H3 LYS A 1 0.274 0.320 -0.410 1.00 5.24 H new ATOM 0 HA LYS A 1 2.147 -1.477 -1.796 1.00 4.31 H new ATOM 0 HB2 LYS A 1 -0.331 -0.204 -2.619 1.00 5.54 H new ATOM 0 HB3 LYS A 1 1.006 0.466 -3.532 1.00 5.54 H new ATOM 0 HG2 LYS A 1 0.667 -1.310 -4.895 1.00 11.25 H new ATOM 0 HG3 LYS A 1 1.610 -2.185 -3.704 1.00 11.25 H new ATOM 0 HD2 LYS A 1 -0.293 -3.532 -3.917 1.00 32.41 H new ATOM 0 HD3 LYS A 1 -0.666 -2.585 -2.491 1.00 32.41 H new ATOM 0 HE2 LYS A 1 -2.182 -1.185 -3.653 1.00 35.31 H new ATOM 0 HE3 LYS A 1 -1.513 -1.597 -5.220 1.00 35.31 H new ATOM 0 HZ1 LYS A 1 -3.635 -2.680 -4.860 1.00 33.54 H new ATOM 0 HZ2 LYS A 1 -2.404 -3.843 -4.979 1.00 33.54 H new ATOM 0 HZ3 LYS A 1 -3.051 -3.444 -3.461 1.00 33.54 H new ATOM 23 N VAL A 2 3.736 0.375 -1.044 1.00 50.54 N ATOM 24 CA VAL A 2 4.777 1.391 -0.938 1.00 21.40 C ATOM 25 C VAL A 2 6.147 0.754 -0.731 1.00 74.50 C ATOM 26 O VAL A 2 7.144 1.205 -1.292 1.00 2.23 O ATOM 27 CB VAL A 2 4.495 2.364 0.222 1.00 44.22 C ATOM 28 CG1 VAL A 2 5.695 3.267 0.465 1.00 63.12 C ATOM 29 CG2 VAL A 2 3.248 3.187 -0.065 1.00 23.24 C ATOM 0 H VAL A 2 3.961 -0.509 -0.588 1.00 50.54 H new ATOM 0 HA VAL A 2 4.775 1.946 -1.876 1.00 21.40 H new ATOM 0 HB VAL A 2 4.319 1.782 1.127 1.00 44.22 H new ATOM 0 HG11 VAL A 2 5.477 3.948 1.288 1.00 63.12 H new ATOM 0 HG12 VAL A 2 6.563 2.658 0.717 1.00 63.12 H new ATOM 0 HG13 VAL A 2 5.905 3.843 -0.436 1.00 63.12 H new ATOM 0 HG21 VAL A 2 3.063 3.869 0.765 1.00 23.24 H new ATOM 0 HG22 VAL A 2 3.393 3.760 -0.981 1.00 23.24 H new ATOM 0 HG23 VAL A 2 2.393 2.522 -0.185 1.00 23.24 H new ATOM 39 N GLY A 3 6.187 -0.300 0.079 1.00 71.43 N ATOM 40 CA GLY A 3 7.439 -0.983 0.346 1.00 62.55 C ATOM 41 C GLY A 3 7.892 -1.840 -0.820 1.00 62.02 C ATOM 42 O GLY A 3 9.024 -2.325 -0.841 1.00 52.30 O ATOM 0 H GLY A 3 5.375 -0.693 0.555 1.00 71.43 H new ATOM 0 HA2 GLY A 3 8.210 -0.247 0.573 1.00 62.55 H new ATOM 0 HA3 GLY A 3 7.326 -1.609 1.231 1.00 62.55 H new ATOM 46 N PHE A 4 7.007 -2.029 -1.793 1.00 33.02 N ATOM 47 CA PHE A 4 7.321 -2.836 -2.966 1.00 54.44 C ATOM 48 C PHE A 4 8.006 -1.993 -4.038 1.00 51.11 C ATOM 49 O PHE A 4 8.956 -2.439 -4.681 1.00 61.24 O ATOM 50 CB PHE A 4 6.047 -3.466 -3.534 1.00 50.40 C ATOM 51 CG PHE A 4 5.075 -3.908 -2.478 1.00 21.41 C ATOM 52 CD1 PHE A 4 4.226 -2.996 -1.873 1.00 11.11 C ATOM 53 CD2 PHE A 4 5.010 -5.237 -2.091 1.00 24.15 C ATOM 54 CE1 PHE A 4 3.331 -3.401 -0.900 1.00 44.33 C ATOM 55 CE2 PHE A 4 4.117 -5.648 -1.119 1.00 5.13 C ATOM 56 CZ PHE A 4 3.276 -4.728 -0.524 1.00 21.44 C ATOM 0 H PHE A 4 6.067 -1.634 -1.792 1.00 33.02 H new ATOM 0 HA PHE A 4 8.004 -3.628 -2.659 1.00 54.44 H new ATOM 0 HB2 PHE A 4 5.557 -2.747 -4.190 1.00 50.40 H new ATOM 0 HB3 PHE A 4 6.318 -4.324 -4.149 1.00 50.40 H new ATOM 0 HD1 PHE A 4 4.264 -1.957 -2.165 1.00 11.11 H new ATOM 0 HD2 PHE A 4 5.665 -5.960 -2.554 1.00 24.15 H new ATOM 0 HE1 PHE A 4 2.676 -2.680 -0.435 1.00 44.33 H new ATOM 0 HE2 PHE A 4 4.077 -6.687 -0.825 1.00 5.13 H new ATOM 0 HZ PHE A 4 2.576 -5.046 0.234 1.00 21.44 H new ATOM 66 N PHE A 5 7.516 -0.772 -4.225 1.00 2.32 N ATOM 67 CA PHE A 5 8.079 0.134 -5.219 1.00 44.13 C ATOM 68 C PHE A 5 9.469 0.605 -4.801 1.00 1.23 C ATOM 69 O PHE A 5 10.335 0.848 -5.642 1.00 31.32 O ATOM 70 CB PHE A 5 7.159 1.340 -5.421 1.00 62.32 C ATOM 71 CG PHE A 5 5.719 0.967 -5.629 1.00 62.40 C ATOM 72 CD1 PHE A 5 4.899 0.687 -4.548 1.00 23.42 C ATOM 73 CD2 PHE A 5 5.186 0.895 -6.906 1.00 13.32 C ATOM 74 CE1 PHE A 5 3.574 0.343 -4.736 1.00 14.35 C ATOM 75 CE2 PHE A 5 3.861 0.553 -7.100 1.00 32.04 C ATOM 76 CZ PHE A 5 3.054 0.275 -6.013 1.00 41.43 C ATOM 0 H PHE A 5 6.730 -0.387 -3.701 1.00 2.32 H new ATOM 0 HA PHE A 5 8.166 -0.409 -6.160 1.00 44.13 H new ATOM 0 HB2 PHE A 5 7.235 1.994 -4.552 1.00 62.32 H new ATOM 0 HB3 PHE A 5 7.506 1.912 -6.282 1.00 62.32 H new ATOM 0 HD1 PHE A 5 5.300 0.738 -3.547 1.00 23.42 H new ATOM 0 HD2 PHE A 5 5.813 1.108 -7.759 1.00 13.32 H new ATOM 0 HE1 PHE A 5 2.946 0.127 -3.884 1.00 14.35 H new ATOM 0 HE2 PHE A 5 3.457 0.503 -8.100 1.00 32.04 H new ATOM 0 HZ PHE A 5 2.019 0.005 -6.162 1.00 41.43 H new ATOM 86 N LYS A 6 9.675 0.733 -3.494 1.00 42.23 N ATOM 87 CA LYS A 6 10.959 1.174 -2.961 1.00 53.44 C ATOM 88 C LYS A 6 12.092 0.291 -3.471 1.00 64.45 C ATOM 89 O LYS A 6 13.216 0.755 -3.662 1.00 43.33 O ATOM 90 CB LYS A 6 10.932 1.156 -1.431 1.00 43.03 C ATOM 91 CG LYS A 6 11.256 -0.202 -0.834 1.00 23.23 C ATOM 92 CD LYS A 6 10.768 -0.311 0.601 1.00 2.01 C ATOM 93 CE LYS A 6 11.912 -0.159 1.592 1.00 21.00 C ATOM 94 NZ LYS A 6 11.583 0.810 2.674 1.00 25.22 N ATOM 0 H LYS A 6 8.969 0.537 -2.784 1.00 42.23 H new ATOM 0 HA LYS A 6 11.136 2.194 -3.303 1.00 53.44 H new ATOM 0 HB2 LYS A 6 11.646 1.889 -1.055 1.00 43.03 H new ATOM 0 HB3 LYS A 6 9.945 1.468 -1.090 1.00 43.03 H new ATOM 0 HG2 LYS A 6 10.795 -0.985 -1.436 1.00 23.23 H new ATOM 0 HG3 LYS A 6 12.333 -0.367 -0.867 1.00 23.23 H new ATOM 0 HD2 LYS A 6 10.017 0.456 0.790 1.00 2.01 H new ATOM 0 HD3 LYS A 6 10.283 -1.276 0.749 1.00 2.01 H new ATOM 0 HE2 LYS A 6 12.143 -1.129 2.031 1.00 21.00 H new ATOM 0 HE3 LYS A 6 12.807 0.174 1.066 1.00 21.00 H new ATOM 0 HZ1 LYS A 6 12.388 0.886 3.329 1.00 25.22 H new ATOM 0 HZ2 LYS A 6 11.387 1.742 2.257 1.00 25.22 H new ATOM 0 HZ3 LYS A 6 10.744 0.480 3.193 1.00 25.22 H new ATOM 108 N ARG A 7 11.789 -0.985 -3.692 1.00 4.55 N ATOM 109 CA ARG A 7 12.783 -1.933 -4.180 1.00 4.31 C ATOM 110 C ARG A 7 12.475 -2.353 -5.614 1.00 31.42 C ATOM 111 O ARG A 7 13.343 -2.864 -6.321 1.00 2.12 O ATOM 112 CB ARG A 7 12.832 -3.165 -3.275 1.00 12.03 C ATOM 113 CG ARG A 7 14.100 -3.260 -2.442 1.00 50.32 C ATOM 114 CD ARG A 7 13.947 -2.542 -1.110 1.00 72.32 C ATOM 115 NE ARG A 7 14.550 -3.292 -0.012 1.00 22.40 N ATOM 116 CZ ARG A 7 15.851 -3.286 0.255 1.00 4.52 C ATOM 117 NH1 ARG A 7 16.681 -2.571 -0.492 1.00 42.12 N ATOM 118 NH2 ARG A 7 16.325 -3.994 1.272 1.00 31.12 N ATOM 0 H ARG A 7 10.863 -1.385 -3.541 1.00 4.55 H new ATOM 0 HA ARG A 7 13.756 -1.441 -4.165 1.00 4.31 H new ATOM 0 HB2 ARG A 7 11.970 -3.150 -2.608 1.00 12.03 H new ATOM 0 HB3 ARG A 7 12.744 -4.061 -3.890 1.00 12.03 H new ATOM 0 HG2 ARG A 7 14.343 -4.308 -2.266 1.00 50.32 H new ATOM 0 HG3 ARG A 7 14.934 -2.828 -2.996 1.00 50.32 H new ATOM 0 HD2 ARG A 7 14.410 -1.557 -1.174 1.00 72.32 H new ATOM 0 HD3 ARG A 7 12.889 -2.384 -0.903 1.00 72.32 H new ATOM 0 HE ARG A 7 13.939 -3.851 0.583 1.00 22.40 H new ATOM 0 HH11 ARG A 7 16.321 -2.024 -1.274 1.00 42.12 H new ATOM 0 HH12 ARG A 7 17.680 -2.568 -0.285 1.00 42.12 H new ATOM 0 HH21 ARG A 7 15.690 -4.544 1.850 1.00 31.12 H new ATOM 0 HH22 ARG A 7 17.324 -3.988 1.476 1.00 31.12 H new ATOM 132 N GLN A 8 11.233 -2.136 -6.035 1.00 1.32 N ATOM 133 CA GLN A 8 10.811 -2.494 -7.384 1.00 15.34 C ATOM 134 C GLN A 8 11.025 -1.331 -8.348 1.00 35.44 C ATOM 135 O GLN A 8 11.547 -1.512 -9.448 1.00 30.43 O ATOM 136 CB GLN A 8 9.338 -2.909 -7.386 1.00 64.51 C ATOM 137 CG GLN A 8 8.859 -3.442 -8.727 1.00 31.02 C ATOM 138 CD GLN A 8 8.949 -4.952 -8.821 1.00 23.42 C ATOM 139 OE1 GLN A 8 8.911 -5.652 -7.808 1.00 65.44 O ATOM 140 NE2 GLN A 8 9.069 -5.464 -10.040 1.00 43.34 N ATOM 0 H GLN A 8 10.502 -1.714 -5.462 1.00 1.32 H new ATOM 0 HA GLN A 8 11.419 -3.335 -7.717 1.00 15.34 H new ATOM 0 HB2 GLN A 8 9.183 -3.673 -6.624 1.00 64.51 H new ATOM 0 HB3 GLN A 8 8.727 -2.051 -7.106 1.00 64.51 H new ATOM 0 HG2 GLN A 8 7.826 -3.133 -8.889 1.00 31.02 H new ATOM 0 HG3 GLN A 8 9.454 -2.996 -9.524 1.00 31.02 H new ATOM 0 HE21 GLN A 8 9.096 -4.847 -10.852 1.00 43.34 H new ATOM 0 HE22 GLN A 8 9.134 -6.474 -10.165 1.00 43.34 H new ATOM 149 N TYR A 9 10.617 -0.139 -7.928 1.00 4.21 N ATOM 150 CA TYR A 9 10.762 1.053 -8.755 1.00 50.03 C ATOM 151 C TYR A 9 12.234 1.371 -9.000 1.00 11.34 C ATOM 152 O TYR A 9 12.633 1.706 -10.115 1.00 73.34 O ATOM 153 CB TYR A 9 10.074 2.247 -8.091 1.00 71.04 C ATOM 154 CG TYR A 9 10.149 3.519 -8.906 1.00 22.24 C ATOM 155 CD1 TYR A 9 11.349 4.204 -9.051 1.00 12.44 C ATOM 156 CD2 TYR A 9 9.020 4.034 -9.531 1.00 4.42 C ATOM 157 CE1 TYR A 9 11.422 5.367 -9.793 1.00 12.22 C ATOM 158 CE2 TYR A 9 9.084 5.196 -10.276 1.00 64.32 C ATOM 159 CZ TYR A 9 10.287 5.859 -10.404 1.00 21.32 C ATOM 160 OH TYR A 9 10.356 7.016 -11.145 1.00 61.13 O ATOM 0 H TYR A 9 10.183 0.028 -7.020 1.00 4.21 H new ATOM 0 HA TYR A 9 10.287 0.857 -9.716 1.00 50.03 H new ATOM 0 HB2 TYR A 9 9.027 2.000 -7.914 1.00 71.04 H new ATOM 0 HB3 TYR A 9 10.530 2.422 -7.116 1.00 71.04 H new ATOM 0 HD1 TYR A 9 12.240 3.821 -8.576 1.00 12.44 H new ATOM 0 HD2 TYR A 9 8.077 3.517 -9.433 1.00 4.42 H new ATOM 0 HE1 TYR A 9 12.362 5.888 -9.894 1.00 12.22 H new ATOM 0 HE2 TYR A 9 8.197 5.583 -10.755 1.00 64.32 H new ATOM 0 HH TYR A 9 9.470 7.225 -11.509 1.00 61.13 H new ATOM 170 N LYS A 10 13.038 1.264 -7.947 1.00 40.23 N ATOM 171 CA LYS A 10 14.467 1.538 -8.045 1.00 31.04 C ATOM 172 C LYS A 10 15.170 0.469 -8.875 1.00 42.44 C ATOM 173 O LYS A 10 16.129 0.758 -9.591 1.00 12.53 O ATOM 174 CB LYS A 10 15.090 1.606 -6.649 1.00 3.13 C ATOM 175 CG LYS A 10 14.283 2.432 -5.662 1.00 4.11 C ATOM 176 CD LYS A 10 14.174 3.881 -6.106 1.00 2.23 C ATOM 177 CE LYS A 10 14.155 4.829 -4.916 1.00 61.40 C ATOM 178 NZ LYS A 10 14.475 6.227 -5.315 1.00 42.04 N ATOM 0 H LYS A 10 12.724 0.990 -7.016 1.00 40.23 H new ATOM 0 HA LYS A 10 14.594 2.500 -8.541 1.00 31.04 H new ATOM 0 HB2 LYS A 10 15.199 0.594 -6.259 1.00 3.13 H new ATOM 0 HB3 LYS A 10 16.092 2.027 -6.728 1.00 3.13 H new ATOM 0 HG2 LYS A 10 13.285 2.006 -5.560 1.00 4.11 H new ATOM 0 HG3 LYS A 10 14.752 2.386 -4.679 1.00 4.11 H new ATOM 0 HD2 LYS A 10 15.014 4.128 -6.756 1.00 2.23 H new ATOM 0 HD3 LYS A 10 13.266 4.015 -6.694 1.00 2.23 H new ATOM 0 HE2 LYS A 10 13.172 4.802 -4.446 1.00 61.40 H new ATOM 0 HE3 LYS A 10 14.875 4.490 -4.171 1.00 61.40 H new ATOM 0 HZ1 LYS A 10 14.452 6.841 -4.476 1.00 42.04 H new ATOM 0 HZ2 LYS A 10 15.423 6.258 -5.741 1.00 42.04 H new ATOM 0 HZ3 LYS A 10 13.774 6.560 -6.007 1.00 42.04 H new ATOM 192 N GLU A 11 14.686 -0.765 -8.776 1.00 43.21 N ATOM 193 CA GLU A 11 15.270 -1.875 -9.520 1.00 35.33 C ATOM 194 C GLU A 11 14.781 -1.879 -10.965 1.00 54.42 C ATOM 195 O GLU A 11 15.418 -2.456 -11.846 1.00 11.14 O ATOM 196 CB GLU A 11 14.921 -3.206 -8.849 1.00 5.10 C ATOM 197 CG GLU A 11 15.808 -3.539 -7.661 1.00 10.33 C ATOM 198 CD GLU A 11 15.336 -4.766 -6.906 1.00 74.43 C ATOM 199 OE1 GLU A 11 14.559 -5.555 -7.483 1.00 74.40 O ATOM 200 OE2 GLU A 11 15.744 -4.938 -5.738 1.00 51.34 O ATOM 0 H GLU A 11 13.892 -1.021 -8.189 1.00 43.21 H new ATOM 0 HA GLU A 11 16.353 -1.748 -9.521 1.00 35.33 H new ATOM 0 HB2 GLU A 11 13.882 -3.176 -8.519 1.00 5.10 H new ATOM 0 HB3 GLU A 11 14.999 -4.006 -9.585 1.00 5.10 H new ATOM 0 HG2 GLU A 11 16.828 -3.701 -8.008 1.00 10.33 H new ATOM 0 HG3 GLU A 11 15.834 -2.687 -6.982 1.00 10.33 H new ATOM 207 N MET A 12 13.645 -1.230 -11.201 1.00 33.21 N ATOM 208 CA MET A 12 13.070 -1.158 -12.539 1.00 42.43 C ATOM 209 C MET A 12 13.660 0.011 -13.322 1.00 5.33 C ATOM 210 O MET A 12 13.719 -0.019 -14.551 1.00 30.15 O ATOM 211 CB MET A 12 11.549 -1.015 -12.458 1.00 21.54 C ATOM 212 CG MET A 12 10.828 -2.331 -12.211 1.00 3.22 C ATOM 213 SD MET A 12 10.339 -3.152 -13.740 1.00 14.14 S ATOM 214 CE MET A 12 10.662 -4.864 -13.323 1.00 42.41 C ATOM 0 H MET A 12 13.105 -0.747 -10.483 1.00 33.21 H new ATOM 0 HA MET A 12 13.313 -2.083 -13.061 1.00 42.43 H new ATOM 0 HB2 MET A 12 11.300 -0.318 -11.658 1.00 21.54 H new ATOM 0 HB3 MET A 12 11.183 -0.578 -13.387 1.00 21.54 H new ATOM 0 HG2 MET A 12 11.476 -2.994 -11.638 1.00 3.22 H new ATOM 0 HG3 MET A 12 9.943 -2.147 -11.603 1.00 3.22 H new ATOM 0 HE1 MET A 12 10.861 -5.429 -14.234 1.00 42.41 H new ATOM 0 HE2 MET A 12 11.528 -4.921 -12.664 1.00 42.41 H new ATOM 0 HE3 MET A 12 9.793 -5.285 -12.817 1.00 42.41 H new ATOM 224 N MET A 13 14.096 1.040 -12.602 1.00 22.35 N ATOM 225 CA MET A 13 14.683 2.218 -13.230 1.00 13.05 C ATOM 226 C MET A 13 16.176 2.019 -13.472 1.00 35.32 C ATOM 227 O MET A 13 16.737 2.566 -14.420 1.00 5.13 O ATOM 228 CB MET A 13 14.456 3.454 -12.356 1.00 64.43 C ATOM 229 CG MET A 13 15.388 3.529 -11.157 1.00 51.54 C ATOM 230 SD MET A 13 16.846 4.542 -11.474 1.00 21.32 S ATOM 231 CE MET A 13 17.748 4.324 -9.942 1.00 65.40 C ATOM 0 H MET A 13 14.054 1.082 -11.584 1.00 22.35 H new ATOM 0 HA MET A 13 14.194 2.367 -14.193 1.00 13.05 H new ATOM 0 HB2 MET A 13 14.587 4.349 -12.965 1.00 64.43 H new ATOM 0 HB3 MET A 13 13.424 3.456 -12.005 1.00 64.43 H new ATOM 0 HG2 MET A 13 14.845 3.937 -10.304 1.00 51.54 H new ATOM 0 HG3 MET A 13 15.702 2.522 -10.882 1.00 51.54 H new ATOM 0 HE1 MET A 13 18.781 4.643 -10.080 1.00 65.40 H new ATOM 0 HE2 MET A 13 17.285 4.924 -9.158 1.00 65.40 H new ATOM 0 HE3 MET A 13 17.728 3.273 -9.654 1.00 65.40 H new ATOM 241 N GLU A 14 16.811 1.232 -12.609 1.00 11.24 N ATOM 242 CA GLU A 14 18.239 0.963 -12.730 1.00 32.22 C ATOM 243 C GLU A 14 18.499 -0.142 -13.749 1.00 64.35 C ATOM 244 O GLU A 14 19.586 -0.230 -14.320 1.00 51.23 O ATOM 245 CB GLU A 14 18.823 0.567 -11.372 1.00 72.01 C ATOM 246 CG GLU A 14 18.439 -0.835 -10.930 1.00 23.21 C ATOM 247 CD GLU A 14 18.756 -1.093 -9.470 1.00 33.44 C ATOM 248 OE1 GLU A 14 18.798 -0.118 -8.691 1.00 12.11 O ATOM 249 OE2 GLU A 14 18.961 -2.270 -9.106 1.00 3.05 O ATOM 0 H GLU A 14 16.360 0.770 -11.819 1.00 11.24 H new ATOM 0 HA GLU A 14 18.727 1.875 -13.075 1.00 32.22 H new ATOM 0 HB2 GLU A 14 19.910 0.639 -11.418 1.00 72.01 H new ATOM 0 HB3 GLU A 14 18.488 1.281 -10.620 1.00 72.01 H new ATOM 0 HG2 GLU A 14 17.373 -0.986 -11.099 1.00 23.21 H new ATOM 0 HG3 GLU A 14 18.966 -1.563 -11.547 1.00 23.21 H new ATOM 256 N GLU A 15 17.494 -0.984 -13.972 1.00 3.54 N ATOM 257 CA GLU A 15 17.615 -2.084 -14.921 1.00 4.31 C ATOM 258 C GLU A 15 17.379 -1.599 -16.348 1.00 52.04 C ATOM 259 O GLU A 15 17.949 -2.133 -17.299 1.00 45.20 O ATOM 260 CB GLU A 15 16.622 -3.195 -14.577 1.00 31.32 C ATOM 261 CG GLU A 15 15.181 -2.851 -14.916 1.00 4.54 C ATOM 262 CD GLU A 15 14.732 -3.452 -16.233 1.00 11.00 C ATOM 263 OE1 GLU A 15 14.303 -4.625 -16.233 1.00 61.02 O ATOM 264 OE2 GLU A 15 14.809 -2.750 -17.263 1.00 71.51 O ATOM 0 H GLU A 15 16.587 -0.925 -13.508 1.00 3.54 H new ATOM 0 HA GLU A 15 18.629 -2.479 -14.853 1.00 4.31 H new ATOM 0 HB2 GLU A 15 16.905 -4.102 -15.111 1.00 31.32 H new ATOM 0 HB3 GLU A 15 16.693 -3.417 -13.512 1.00 31.32 H new ATOM 0 HG2 GLU A 15 14.529 -3.206 -14.118 1.00 4.54 H new ATOM 0 HG3 GLU A 15 15.071 -1.767 -14.959 1.00 4.54 H new ATOM 271 N ALA A 16 16.533 -0.584 -16.490 1.00 35.02 N ATOM 272 CA ALA A 16 16.221 -0.026 -17.800 1.00 11.02 C ATOM 273 C ALA A 16 17.110 1.173 -18.111 1.00 52.32 C ATOM 274 O ALA A 16 17.118 1.677 -19.234 1.00 21.34 O ATOM 275 CB ALA A 16 14.754 0.370 -17.869 1.00 55.13 C ATOM 0 H ALA A 16 16.051 -0.131 -15.713 1.00 35.02 H new ATOM 0 HA ALA A 16 16.414 -0.793 -18.550 1.00 11.02 H new ATOM 0 HB1 ALA A 16 14.535 0.785 -18.853 1.00 55.13 H new ATOM 0 HB2 ALA A 16 14.132 -0.509 -17.699 1.00 55.13 H new ATOM 0 HB3 ALA A 16 14.543 1.118 -17.104 1.00 55.13 H new ATOM 281 N ASN A 17 17.857 1.626 -17.109 1.00 54.44 N ATOM 282 CA ASN A 17 18.749 2.768 -17.277 1.00 15.13 C ATOM 283 C ASN A 17 20.098 2.327 -17.834 1.00 64.23 C ATOM 284 O ASN A 17 20.914 3.153 -18.242 1.00 13.15 O ATOM 285 CB ASN A 17 18.946 3.487 -15.941 1.00 3.31 C ATOM 286 CG ASN A 17 18.003 4.662 -15.772 1.00 12.44 C ATOM 287 OD1 ASN A 17 18.333 5.648 -15.112 1.00 20.13 O ATOM 288 ND2 ASN A 17 16.821 4.563 -16.368 1.00 72.45 N ATOM 0 H ASN A 17 17.862 1.220 -16.173 1.00 54.44 H new ATOM 0 HA ASN A 17 18.290 3.455 -17.988 1.00 15.13 H new ATOM 0 HB2 ASN A 17 18.792 2.781 -15.125 1.00 3.31 H new ATOM 0 HB3 ASN A 17 19.976 3.838 -15.869 1.00 3.31 H new ATOM 0 HD21 ASN A 17 16.145 5.322 -16.289 1.00 72.45 H new ATOM 0 HD22 ASN A 17 16.589 3.728 -16.905 1.00 72.45 H new ATOM 295 N GLY A 18 20.327 1.017 -17.850 1.00 12.05 N ATOM 296 CA GLY A 18 21.578 0.488 -18.359 1.00 44.23 C ATOM 297 C GLY A 18 22.327 -0.328 -17.325 1.00 22.24 C ATOM 298 O GLY A 18 23.542 -0.195 -17.182 1.00 22.35 O ATOM 0 H GLY A 18 19.667 0.313 -17.519 1.00 12.05 H new ATOM 0 HA2 GLY A 18 21.378 -0.133 -19.232 1.00 44.23 H new ATOM 0 HA3 GLY A 18 22.208 1.312 -18.693 1.00 44.23 H new ATOM 302 N GLN A 19 21.600 -1.173 -16.601 1.00 24.42 N ATOM 303 CA GLN A 19 22.204 -2.012 -15.572 1.00 61.23 C ATOM 304 C GLN A 19 23.462 -2.697 -16.097 1.00 74.13 C ATOM 305 O GLN A 19 24.356 -3.048 -15.327 1.00 61.23 O ATOM 306 CB GLN A 19 21.202 -3.061 -15.087 1.00 64.52 C ATOM 307 CG GLN A 19 20.831 -2.916 -13.620 1.00 65.01 C ATOM 308 CD GLN A 19 21.764 -3.684 -12.704 1.00 14.33 C ATOM 309 OE1 GLN A 19 22.345 -3.119 -11.777 1.00 24.43 O ATOM 310 NE2 GLN A 19 21.911 -4.979 -12.958 1.00 54.32 N ATOM 0 H GLN A 19 20.593 -1.295 -16.708 1.00 24.42 H new ATOM 0 HA GLN A 19 22.484 -1.372 -14.735 1.00 61.23 H new ATOM 0 HB2 GLN A 19 20.297 -2.993 -15.690 1.00 64.52 H new ATOM 0 HB3 GLN A 19 21.620 -4.054 -15.251 1.00 64.52 H new ATOM 0 HG2 GLN A 19 20.848 -1.861 -13.347 1.00 65.01 H new ATOM 0 HG3 GLN A 19 19.810 -3.268 -13.471 1.00 65.01 H new ATOM 0 HE21 GLN A 19 21.410 -5.406 -13.737 1.00 54.32 H new ATOM 0 HE22 GLN A 19 22.525 -5.547 -12.374 1.00 54.32 H new ATOM 319 N ILE A 20 23.523 -2.884 -17.411 1.00 73.13 N ATOM 320 CA ILE A 20 24.671 -3.526 -18.038 1.00 61.45 C ATOM 321 C ILE A 20 25.321 -2.608 -19.068 1.00 14.43 C ATOM 322 O ILE A 20 26.416 -2.883 -19.557 1.00 54.10 O ATOM 323 CB ILE A 20 24.273 -4.847 -18.724 1.00 53.44 C ATOM 324 CG1 ILE A 20 23.038 -5.446 -18.048 1.00 52.41 C ATOM 325 CG2 ILE A 20 25.432 -5.831 -18.691 1.00 32.50 C ATOM 326 CD1 ILE A 20 21.732 -4.919 -18.600 1.00 74.21 C ATOM 0 H ILE A 20 22.791 -2.600 -18.062 1.00 73.13 H new ATOM 0 HA ILE A 20 25.385 -3.739 -17.243 1.00 61.45 H new ATOM 0 HB ILE A 20 24.029 -4.639 -19.766 1.00 53.44 H new ATOM 0 HG12 ILE A 20 23.061 -6.530 -18.163 1.00 52.41 H new ATOM 0 HG13 ILE A 20 23.082 -5.238 -16.979 1.00 52.41 H new ATOM 0 HG21 ILE A 20 25.135 -6.759 -19.179 1.00 32.50 H new ATOM 0 HG22 ILE A 20 26.287 -5.403 -19.214 1.00 32.50 H new ATOM 0 HG23 ILE A 20 25.705 -6.037 -17.656 1.00 32.50 H new ATOM 0 HD11 ILE A 20 20.900 -5.387 -18.074 1.00 74.21 H new ATOM 0 HD12 ILE A 20 21.688 -3.839 -18.461 1.00 74.21 H new ATOM 0 HD13 ILE A 20 21.666 -5.151 -19.663 1.00 74.21 H new ATOM 338 N ALA A 21 24.638 -1.514 -19.390 1.00 43.34 N ATOM 339 CA ALA A 21 25.150 -0.552 -20.358 1.00 43.24 C ATOM 340 C ALA A 21 25.633 0.719 -19.667 1.00 61.21 C ATOM 341 O ALA A 21 25.320 0.979 -18.505 1.00 51.53 O ATOM 342 CB ALA A 21 24.081 -0.220 -21.389 1.00 64.53 C ATOM 0 H ALA A 21 23.729 -1.272 -18.995 1.00 43.34 H new ATOM 0 HA ALA A 21 26.002 -1.004 -20.866 1.00 43.24 H new ATOM 0 HB1 ALA A 21 24.477 0.500 -22.105 1.00 64.53 H new ATOM 0 HB2 ALA A 21 23.786 -1.129 -21.913 1.00 64.53 H new ATOM 0 HB3 ALA A 21 23.213 0.208 -20.888 1.00 64.53 H new ATOM 348 N PRO A 22 26.415 1.529 -20.396 1.00 12.43 N ATOM 349 CA PRO A 22 26.958 2.786 -19.872 1.00 54.41 C ATOM 350 C PRO A 22 25.879 3.845 -19.672 1.00 54.13 C ATOM 351 O PRO A 22 26.146 4.924 -19.143 1.00 74.52 O ATOM 352 CB PRO A 22 27.944 3.226 -20.957 1.00 52.12 C ATOM 353 CG PRO A 22 27.441 2.589 -22.207 1.00 2.05 C ATOM 354 CD PRO A 22 26.828 1.281 -21.787 1.00 45.51 C ATOM 0 HA PRO A 22 27.413 2.655 -18.890 1.00 54.41 H new ATOM 0 HB2 PRO A 22 27.972 4.312 -21.050 1.00 52.12 H new ATOM 0 HB3 PRO A 22 28.958 2.899 -20.727 1.00 52.12 H new ATOM 0 HG2 PRO A 22 26.705 3.224 -22.700 1.00 2.05 H new ATOM 0 HG3 PRO A 22 28.252 2.430 -22.918 1.00 2.05 H new ATOM 0 HD2 PRO A 22 25.979 1.014 -22.417 1.00 45.51 H new ATOM 0 HD3 PRO A 22 27.544 0.462 -21.854 1.00 45.51 H new ATOM 362 N GLU A 23 24.660 3.529 -20.099 1.00 13.24 N ATOM 363 CA GLU A 23 23.541 4.455 -19.966 1.00 11.01 C ATOM 364 C GLU A 23 23.258 4.760 -18.498 1.00 5.24 C ATOM 365 O GLU A 23 22.862 5.871 -18.149 1.00 52.30 O ATOM 366 CB GLU A 23 22.289 3.875 -20.628 1.00 1.34 C ATOM 367 CG GLU A 23 22.207 4.150 -22.120 1.00 32.22 C ATOM 368 CD GLU A 23 20.871 4.737 -22.532 1.00 73.42 C ATOM 369 OE1 GLU A 23 20.425 5.709 -21.888 1.00 33.42 O ATOM 370 OE2 GLU A 23 20.271 4.223 -23.500 1.00 44.12 O ATOM 0 H GLU A 23 24.423 2.640 -20.539 1.00 13.24 H new ATOM 0 HA GLU A 23 23.811 5.385 -20.467 1.00 11.01 H new ATOM 0 HB2 GLU A 23 22.267 2.798 -20.464 1.00 1.34 H new ATOM 0 HB3 GLU A 23 21.406 4.289 -20.142 1.00 1.34 H new ATOM 0 HG2 GLU A 23 23.004 4.837 -22.403 1.00 32.22 H new ATOM 0 HG3 GLU A 23 22.376 3.222 -22.667 1.00 32.22 H new ATOM 377 N ASN A 24 23.466 3.765 -17.642 1.00 34.51 N ATOM 378 CA ASN A 24 23.232 3.925 -16.211 1.00 44.33 C ATOM 379 C ASN A 24 24.028 5.105 -15.660 1.00 32.54 C ATOM 380 O ASN A 24 25.239 5.014 -15.466 1.00 63.43 O ATOM 381 CB ASN A 24 23.613 2.645 -15.464 1.00 54.25 C ATOM 382 CG ASN A 24 22.532 2.196 -14.499 1.00 44.43 C ATOM 383 OD1 ASN A 24 22.660 2.363 -13.286 1.00 61.22 O ATOM 384 ND2 ASN A 24 21.461 1.624 -15.035 1.00 70.54 N ATOM 0 H ASN A 24 23.796 2.839 -17.914 1.00 34.51 H new ATOM 0 HA ASN A 24 22.171 4.122 -16.061 1.00 44.33 H new ATOM 0 HB2 ASN A 24 23.806 1.850 -16.185 1.00 54.25 H new ATOM 0 HB3 ASN A 24 24.540 2.810 -14.916 1.00 54.25 H new ATOM 0 HD21 ASN A 24 20.701 1.302 -14.436 1.00 70.54 H new ATOM 0 HD22 ASN A 24 21.398 1.506 -16.046 1.00 70.54 H new