USER MOD reduce.3.24.130724 H: found=0, std=0, add=189, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 189 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 16 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0448) USER MOD Set 1.2: A 20 LYS NZ :NH3+ 167:sc=-0.000336 (180deg=-0.162) USER MOD Set 2.1: A 11 GLN : amide:sc= 2.11 K(o=2.9,f=-0.39) USER MOD Set 2.2: A 14 GLN : amide:sc= 0.835 K(o=2.9,f=-0.55) USER MOD Single : A 1 PHE N :NH3+ -178:sc= 0.313 (180deg=0.303) USER MOD Single : A 6 THR OG1 : rot 180:sc= -0.0282 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 GLN : amide:sc= 0.972 K(o=0.97,f=-0.043) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 2.139 7.726 -0.163 1.00 10.00 N ATOM 2 CA PHE A 1 1.403 8.354 0.953 1.00 10.00 C ATOM 3 C PHE A 1 1.034 7.346 2.043 1.00 10.00 C ATOM 4 O PHE A 1 1.207 7.635 3.225 1.00 10.00 O ATOM 5 CB PHE A 1 0.150 9.086 0.454 1.00 10.00 C ATOM 6 CG PHE A 1 -0.754 9.560 1.579 1.00 10.00 C ATOM 7 CD1 PHE A 1 -0.320 10.593 2.431 1.00 10.00 C ATOM 8 CD2 PHE A 1 -1.913 8.829 1.905 1.00 10.00 C ATOM 9 CE1 PHE A 1 -1.040 10.893 3.600 1.00 10.00 C ATOM 10 CE2 PHE A 1 -2.635 9.132 3.071 1.00 10.00 C ATOM 11 CZ PHE A 1 -2.198 10.163 3.920 1.00 10.00 C ATOM 0 H1 PHE A 1 2.397 8.453 -0.861 1.00 10.00 H new ATOM 0 H2 PHE A 1 3.002 7.273 0.201 1.00 10.00 H new ATOM 0 H3 PHE A 1 1.537 7.009 -0.616 1.00 10.00 H new ATOM 0 HA PHE A 1 2.078 9.086 1.397 1.00 10.00 H new ATOM 0 HB2 PHE A 1 0.453 9.944 -0.146 1.00 10.00 H new ATOM 0 HB3 PHE A 1 -0.414 8.422 -0.201 1.00 10.00 H new ATOM 0 HD1 PHE A 1 0.568 11.156 2.186 1.00 10.00 H new ATOM 0 HD2 PHE A 1 -2.248 8.033 1.256 1.00 10.00 H new ATOM 0 HE1 PHE A 1 -0.704 11.685 4.253 1.00 10.00 H new ATOM 0 HE2 PHE A 1 -3.526 8.573 3.315 1.00 10.00 H new ATOM 0 HZ PHE A 1 -2.752 10.394 4.818 1.00 10.00 H new ATOM 23 N VAL A 2 0.496 6.194 1.630 1.00 10.00 N ATOM 24 CA VAL A 2 -0.061 5.156 2.493 1.00 10.00 C ATOM 25 C VAL A 2 0.767 4.974 3.780 1.00 10.00 C ATOM 26 O VAL A 2 1.883 4.456 3.723 1.00 10.00 O ATOM 27 CB VAL A 2 -0.251 3.856 1.683 1.00 10.00 C ATOM 28 CG1 VAL A 2 1.024 3.337 0.998 1.00 10.00 C ATOM 29 CG2 VAL A 2 -0.874 2.752 2.548 1.00 10.00 C ATOM 0 H VAL A 2 0.436 5.952 0.641 1.00 10.00 H new ATOM 0 HA VAL A 2 -1.047 5.465 2.841 1.00 10.00 H new ATOM 0 HB VAL A 2 -0.935 4.125 0.878 1.00 10.00 H new ATOM 0 HG11 VAL A 2 0.797 2.421 0.452 1.00 10.00 H new ATOM 0 HG12 VAL A 2 1.396 4.090 0.304 1.00 10.00 H new ATOM 0 HG13 VAL A 2 1.784 3.131 1.752 1.00 10.00 H new ATOM 0 HG21 VAL A 2 -0.996 1.848 1.952 1.00 10.00 H new ATOM 0 HG22 VAL A 2 -0.222 2.542 3.396 1.00 10.00 H new ATOM 0 HG23 VAL A 2 -1.847 3.081 2.912 1.00 10.00 H new ATOM 39 N PRO A 3 0.268 5.405 4.952 1.00 10.00 N ATOM 40 CA PRO A 3 1.075 5.482 6.158 1.00 10.00 C ATOM 41 C PRO A 3 1.200 4.123 6.858 1.00 10.00 C ATOM 42 O PRO A 3 0.913 4.012 8.045 1.00 10.00 O ATOM 43 CB PRO A 3 0.385 6.549 7.017 1.00 10.00 C ATOM 44 CG PRO A 3 -1.087 6.363 6.659 1.00 10.00 C ATOM 45 CD PRO A 3 -1.023 6.043 5.165 1.00 10.00 C ATOM 0 HA PRO A 3 2.109 5.755 5.949 1.00 10.00 H new ATOM 0 HB2 PRO A 3 0.566 6.393 8.080 1.00 10.00 H new ATOM 0 HB3 PRO A 3 0.737 7.552 6.777 1.00 10.00 H new ATOM 0 HG2 PRO A 3 -1.545 5.554 7.229 1.00 10.00 H new ATOM 0 HG3 PRO A 3 -1.670 7.262 6.857 1.00 10.00 H new ATOM 0 HD2 PRO A 3 -1.839 5.383 4.871 1.00 10.00 H new ATOM 0 HD3 PRO A 3 -1.115 6.949 4.566 1.00 10.00 H new ATOM 53 N ILE A 4 1.676 3.096 6.146 1.00 10.00 N ATOM 54 CA ILE A 4 1.831 1.750 6.696 1.00 10.00 C ATOM 55 C ILE A 4 2.719 1.747 7.942 1.00 10.00 C ATOM 56 O ILE A 4 2.302 1.325 9.018 1.00 10.00 O ATOM 57 CB ILE A 4 2.310 0.721 5.641 1.00 10.00 C ATOM 58 CG1 ILE A 4 2.925 1.276 4.340 1.00 10.00 C ATOM 59 CG2 ILE A 4 1.125 -0.173 5.252 1.00 10.00 C ATOM 60 CD1 ILE A 4 4.194 2.117 4.518 1.00 10.00 C ATOM 0 H ILE A 4 1.964 3.177 5.171 1.00 10.00 H new ATOM 0 HA ILE A 4 0.837 1.427 7.004 1.00 10.00 H new ATOM 0 HB ILE A 4 3.125 0.194 6.138 1.00 10.00 H new ATOM 0 HG12 ILE A 4 3.154 0.439 3.681 1.00 10.00 H new ATOM 0 HG13 ILE A 4 2.175 1.884 3.834 1.00 10.00 H new ATOM 0 HG21 ILE A 4 1.448 -0.903 4.509 1.00 10.00 H new ATOM 0 HG22 ILE A 4 0.756 -0.694 6.136 1.00 10.00 H new ATOM 0 HG23 ILE A 4 0.328 0.441 4.834 1.00 10.00 H new ATOM 0 HD11 ILE A 4 4.544 2.458 3.544 1.00 10.00 H new ATOM 0 HD12 ILE A 4 3.974 2.980 5.147 1.00 10.00 H new ATOM 0 HD13 ILE A 4 4.968 1.512 4.991 1.00 10.00 H new ATOM 72 N PHE A 5 3.940 2.251 7.781 1.00 10.00 N ATOM 73 CA PHE A 5 4.871 2.539 8.864 1.00 10.00 C ATOM 74 C PHE A 5 5.250 4.016 8.765 1.00 10.00 C ATOM 75 O PHE A 5 6.343 4.400 9.171 1.00 10.00 O ATOM 76 CB PHE A 5 6.117 1.649 8.717 1.00 10.00 C ATOM 77 CG PHE A 5 5.842 0.231 8.247 1.00 10.00 C ATOM 78 CD1 PHE A 5 4.948 -0.587 8.961 1.00 10.00 C ATOM 79 CD2 PHE A 5 6.389 -0.229 7.033 1.00 10.00 C ATOM 80 CE1 PHE A 5 4.590 -1.850 8.459 1.00 10.00 C ATOM 81 CE2 PHE A 5 6.035 -1.493 6.532 1.00 10.00 C ATOM 82 CZ PHE A 5 5.131 -2.302 7.242 1.00 10.00 C ATOM 0 H PHE A 5 4.319 2.477 6.861 1.00 10.00 H new ATOM 0 HA PHE A 5 4.421 2.334 9.835 1.00 10.00 H new ATOM 0 HB2 PHE A 5 6.802 2.122 8.014 1.00 10.00 H new ATOM 0 HB3 PHE A 5 6.628 1.604 9.679 1.00 10.00 H new ATOM 0 HD1 PHE A 5 4.535 -0.243 9.898 1.00 10.00 H new ATOM 0 HD2 PHE A 5 7.083 0.392 6.486 1.00 10.00 H new ATOM 0 HE1 PHE A 5 3.900 -2.473 9.008 1.00 10.00 H new ATOM 0 HE2 PHE A 5 6.457 -1.843 5.602 1.00 10.00 H new ATOM 0 HZ PHE A 5 4.852 -3.270 6.853 1.00 10.00 H new ATOM 92 N THR A 6 4.347 4.831 8.208 1.00 10.00 N ATOM 93 CA THR A 6 4.615 6.196 7.768 1.00 10.00 C ATOM 94 C THR A 6 5.391 6.079 6.450 1.00 10.00 C ATOM 95 O THR A 6 6.549 5.667 6.452 1.00 10.00 O ATOM 96 CB THR A 6 5.376 7.035 8.814 1.00 10.00 C ATOM 97 OG1 THR A 6 4.972 6.694 10.121 1.00 10.00 O ATOM 98 CG2 THR A 6 5.126 8.530 8.599 1.00 10.00 C ATOM 0 H THR A 6 3.381 4.545 8.048 1.00 10.00 H new ATOM 0 HA THR A 6 3.677 6.734 7.629 1.00 10.00 H new ATOM 0 HB THR A 6 6.438 6.821 8.692 1.00 10.00 H new ATOM 0 HG1 THR A 6 5.468 7.237 10.769 1.00 10.00 H new ATOM 0 HG21 THR A 6 5.673 9.102 9.349 1.00 10.00 H new ATOM 0 HG22 THR A 6 5.467 8.816 7.604 1.00 10.00 H new ATOM 0 HG23 THR A 6 4.060 8.738 8.691 1.00 10.00 H new ATOM 106 N TYR A 7 4.750 6.389 5.315 1.00 10.00 N ATOM 107 CA TYR A 7 5.294 6.113 3.987 1.00 10.00 C ATOM 108 C TYR A 7 6.751 6.548 3.840 1.00 10.00 C ATOM 109 O TYR A 7 7.572 5.801 3.315 1.00 10.00 O ATOM 110 CB TYR A 7 4.422 6.762 2.911 1.00 10.00 C ATOM 111 CG TYR A 7 4.955 6.553 1.508 1.00 10.00 C ATOM 112 CD1 TYR A 7 4.890 5.275 0.922 1.00 10.00 C ATOM 113 CD2 TYR A 7 5.656 7.585 0.858 1.00 10.00 C ATOM 114 CE1 TYR A 7 5.530 5.028 -0.304 1.00 10.00 C ATOM 115 CE2 TYR A 7 6.289 7.339 -0.372 1.00 10.00 C ATOM 116 CZ TYR A 7 6.238 6.059 -0.946 1.00 10.00 C ATOM 117 OH TYR A 7 6.877 5.826 -2.128 1.00 10.00 O ATOM 0 H TYR A 7 3.835 6.840 5.297 1.00 10.00 H new ATOM 0 HA TYR A 7 5.280 5.031 3.856 1.00 10.00 H new ATOM 0 HB2 TYR A 7 3.413 6.354 2.975 1.00 10.00 H new ATOM 0 HB3 TYR A 7 4.347 7.831 3.109 1.00 10.00 H new ATOM 0 HD1 TYR A 7 4.347 4.483 1.416 1.00 10.00 H new ATOM 0 HD2 TYR A 7 5.708 8.567 1.305 1.00 10.00 H new ATOM 0 HE1 TYR A 7 5.478 4.047 -0.753 1.00 10.00 H new ATOM 0 HE2 TYR A 7 6.815 8.136 -0.876 1.00 10.00 H new ATOM 0 HH TYR A 7 7.315 6.649 -2.431 1.00 10.00 H new ATOM 127 N GLY A 8 7.065 7.746 4.333 1.00 10.00 N ATOM 128 CA GLY A 8 8.415 8.291 4.350 1.00 10.00 C ATOM 129 C GLY A 8 9.457 7.269 4.812 1.00 10.00 C ATOM 130 O GLY A 8 10.532 7.179 4.225 1.00 10.00 O ATOM 0 H GLY A 8 6.372 8.374 4.739 1.00 10.00 H new ATOM 0 HA2 GLY A 8 8.674 8.642 3.351 1.00 10.00 H new ATOM 0 HA3 GLY A 8 8.444 9.158 5.010 1.00 10.00 H new ATOM 134 N GLU A 9 9.144 6.482 5.846 1.00 10.00 N ATOM 135 CA GLU A 9 10.054 5.478 6.375 1.00 10.00 C ATOM 136 C GLU A 9 10.205 4.297 5.411 1.00 10.00 C ATOM 137 O GLU A 9 11.303 3.766 5.254 1.00 10.00 O ATOM 138 CB GLU A 9 9.584 5.024 7.761 1.00 10.00 C ATOM 139 CG GLU A 9 9.599 6.206 8.741 1.00 10.00 C ATOM 140 CD GLU A 9 9.444 5.750 10.188 1.00 10.00 C ATOM 141 OE1 GLU A 9 10.410 5.125 10.683 1.00 10.00 O ATOM 142 OE2 GLU A 9 8.386 6.054 10.777 1.00 10.00 O ATOM 0 H GLU A 9 8.250 6.528 6.336 1.00 10.00 H new ATOM 0 HA GLU A 9 11.043 5.925 6.480 1.00 10.00 H new ATOM 0 HB2 GLU A 9 8.578 4.611 7.694 1.00 10.00 H new ATOM 0 HB3 GLU A 9 10.231 4.228 8.130 1.00 10.00 H new ATOM 0 HG2 GLU A 9 10.534 6.755 8.632 1.00 10.00 H new ATOM 0 HG3 GLU A 9 8.793 6.896 8.490 1.00 10.00 H new ATOM 149 N LEU A 10 9.123 3.886 4.743 1.00 10.00 N ATOM 150 CA LEU A 10 9.220 2.844 3.728 1.00 10.00 C ATOM 151 C LEU A 10 10.079 3.352 2.569 1.00 10.00 C ATOM 152 O LEU A 10 10.968 2.652 2.089 1.00 10.00 O ATOM 153 CB LEU A 10 7.822 2.406 3.263 1.00 10.00 C ATOM 154 CG LEU A 10 7.857 1.314 2.176 1.00 10.00 C ATOM 155 CD1 LEU A 10 8.559 0.037 2.653 1.00 10.00 C ATOM 156 CD2 LEU A 10 6.427 0.967 1.749 1.00 10.00 C ATOM 0 H LEU A 10 8.183 4.256 4.887 1.00 10.00 H new ATOM 0 HA LEU A 10 9.700 1.961 4.150 1.00 10.00 H new ATOM 0 HB2 LEU A 10 7.260 2.037 4.121 1.00 10.00 H new ATOM 0 HB3 LEU A 10 7.285 3.274 2.880 1.00 10.00 H new ATOM 0 HG LEU A 10 8.425 1.714 1.336 1.00 10.00 H new ATOM 0 HD11 LEU A 10 8.557 -0.701 1.851 1.00 10.00 H new ATOM 0 HD12 LEU A 10 9.587 0.269 2.930 1.00 10.00 H new ATOM 0 HD13 LEU A 10 8.032 -0.366 3.518 1.00 10.00 H new ATOM 0 HD21 LEU A 10 6.454 0.195 0.980 1.00 10.00 H new ATOM 0 HD22 LEU A 10 5.868 0.602 2.611 1.00 10.00 H new ATOM 0 HD23 LEU A 10 5.940 1.857 1.352 1.00 10.00 H new ATOM 168 N GLN A 11 9.834 4.587 2.126 1.00 10.00 N ATOM 169 CA GLN A 11 10.630 5.198 1.074 1.00 10.00 C ATOM 170 C GLN A 11 12.102 5.240 1.504 1.00 10.00 C ATOM 171 O GLN A 11 12.977 4.780 0.780 1.00 10.00 O ATOM 172 CB GLN A 11 10.061 6.581 0.711 1.00 10.00 C ATOM 173 CG GLN A 11 10.089 6.833 -0.803 1.00 10.00 C ATOM 174 CD GLN A 11 11.498 6.785 -1.386 1.00 10.00 C ATOM 175 OE1 GLN A 11 12.266 7.727 -1.227 1.00 10.00 O ATOM 176 NE2 GLN A 11 11.852 5.696 -2.061 1.00 10.00 N ATOM 0 H GLN A 11 9.086 5.181 2.485 1.00 10.00 H new ATOM 0 HA GLN A 11 10.580 4.599 0.165 1.00 10.00 H new ATOM 0 HB2 GLN A 11 9.036 6.658 1.073 1.00 10.00 H new ATOM 0 HB3 GLN A 11 10.637 7.355 1.218 1.00 10.00 H new ATOM 0 HG2 GLN A 11 9.469 6.088 -1.302 1.00 10.00 H new ATOM 0 HG3 GLN A 11 9.647 7.807 -1.012 1.00 10.00 H new ATOM 0 HE21 GLN A 11 11.189 4.929 -2.176 1.00 10.00 H new ATOM 0 HE22 GLN A 11 12.786 5.627 -2.464 1.00 10.00 H new ATOM 185 N ARG A 12 12.379 5.731 2.714 1.00 10.00 N ATOM 186 CA ARG A 12 13.714 5.712 3.300 1.00 10.00 C ATOM 187 C ARG A 12 14.322 4.307 3.211 1.00 10.00 C ATOM 188 O ARG A 12 15.461 4.162 2.777 1.00 10.00 O ATOM 189 CB ARG A 12 13.640 6.206 4.749 1.00 10.00 C ATOM 190 CG ARG A 12 15.015 6.309 5.424 1.00 10.00 C ATOM 191 CD ARG A 12 14.836 6.646 6.910 1.00 10.00 C ATOM 192 NE ARG A 12 14.142 5.556 7.612 1.00 10.00 N ATOM 193 CZ ARG A 12 13.391 5.681 8.716 1.00 10.00 C ATOM 194 NH1 ARG A 12 13.303 6.851 9.358 1.00 10.00 N ATOM 195 NH2 ARG A 12 12.716 4.621 9.172 1.00 10.00 N ATOM 0 H ARG A 12 11.674 6.156 3.317 1.00 10.00 H new ATOM 0 HA ARG A 12 14.368 6.381 2.741 1.00 10.00 H new ATOM 0 HB2 ARG A 12 13.159 7.184 4.769 1.00 10.00 H new ATOM 0 HB3 ARG A 12 13.009 5.529 5.325 1.00 10.00 H new ATOM 0 HG2 ARG A 12 15.555 5.368 5.317 1.00 10.00 H new ATOM 0 HG3 ARG A 12 15.614 7.078 4.936 1.00 10.00 H new ATOM 0 HD2 ARG A 12 15.810 6.818 7.368 1.00 10.00 H new ATOM 0 HD3 ARG A 12 14.268 7.571 7.012 1.00 10.00 H new ATOM 0 HE ARG A 12 14.241 4.618 7.223 1.00 10.00 H new ATOM 0 HH11 ARG A 12 13.811 7.664 9.009 1.00 10.00 H new ATOM 0 HH12 ARG A 12 12.728 6.931 10.197 1.00 10.00 H new ATOM 0 HH21 ARG A 12 12.775 3.729 8.681 1.00 10.00 H new ATOM 0 HH22 ARG A 12 12.142 4.704 10.011 1.00 10.00 H new ATOM 209 N MET A 13 13.574 3.272 3.606 1.00 10.00 N ATOM 210 CA MET A 13 14.031 1.893 3.500 1.00 10.00 C ATOM 211 C MET A 13 14.400 1.549 2.049 1.00 10.00 C ATOM 212 O MET A 13 15.471 0.994 1.805 1.00 10.00 O ATOM 213 CB MET A 13 12.979 0.943 4.089 1.00 10.00 C ATOM 214 CG MET A 13 13.502 -0.490 4.222 1.00 10.00 C ATOM 215 SD MET A 13 12.323 -1.629 4.990 1.00 10.00 S ATOM 216 CE MET A 13 13.295 -3.151 4.977 1.00 10.00 C ATOM 0 H MET A 13 12.641 3.371 4.005 1.00 10.00 H new ATOM 0 HA MET A 13 14.942 1.768 4.086 1.00 10.00 H new ATOM 0 HB2 MET A 13 12.671 1.308 5.069 1.00 10.00 H new ATOM 0 HB3 MET A 13 12.093 0.947 3.454 1.00 10.00 H new ATOM 0 HG2 MET A 13 13.763 -0.865 3.232 1.00 10.00 H new ATOM 0 HG3 MET A 13 14.419 -0.479 4.811 1.00 10.00 H new ATOM 0 HE1 MET A 13 12.712 -3.959 5.419 1.00 10.00 H new ATOM 0 HE2 MET A 13 13.553 -3.409 3.950 1.00 10.00 H new ATOM 0 HE3 MET A 13 14.208 -3.005 5.555 1.00 10.00 H new ATOM 226 N GLN A 14 13.547 1.893 1.080 1.00 10.00 N ATOM 227 CA GLN A 14 13.864 1.708 -0.336 1.00 10.00 C ATOM 228 C GLN A 14 15.186 2.404 -0.688 1.00 10.00 C ATOM 229 O GLN A 14 16.056 1.799 -1.312 1.00 10.00 O ATOM 230 CB GLN A 14 12.733 2.224 -1.236 1.00 10.00 C ATOM 231 CG GLN A 14 11.425 1.441 -1.065 1.00 10.00 C ATOM 232 CD GLN A 14 10.250 2.123 -1.766 1.00 10.00 C ATOM 233 OE1 GLN A 14 10.305 3.299 -2.120 1.00 10.00 O ATOM 234 NE2 GLN A 14 9.162 1.387 -1.975 1.00 10.00 N ATOM 0 H GLN A 14 12.629 2.302 1.253 1.00 10.00 H new ATOM 0 HA GLN A 14 13.972 0.638 -0.514 1.00 10.00 H new ATOM 0 HB2 GLN A 14 12.552 3.276 -1.015 1.00 10.00 H new ATOM 0 HB3 GLN A 14 13.050 2.167 -2.277 1.00 10.00 H new ATOM 0 HG2 GLN A 14 11.551 0.435 -1.465 1.00 10.00 H new ATOM 0 HG3 GLN A 14 11.202 1.336 -0.003 1.00 10.00 H new ATOM 0 HE21 GLN A 14 9.139 0.413 -1.673 1.00 10.00 H new ATOM 0 HE22 GLN A 14 8.350 1.796 -2.438 1.00 10.00 H new ATOM 243 N GLU A 15 15.353 3.668 -0.284 1.00 10.00 N ATOM 244 CA GLU A 15 16.589 4.397 -0.541 1.00 10.00 C ATOM 245 C GLU A 15 17.785 3.703 0.114 1.00 10.00 C ATOM 246 O GLU A 15 18.852 3.629 -0.488 1.00 10.00 O ATOM 247 CB GLU A 15 16.483 5.862 -0.090 1.00 10.00 C ATOM 248 CG GLU A 15 15.358 6.638 -0.790 1.00 10.00 C ATOM 249 CD GLU A 15 15.418 6.519 -2.309 1.00 10.00 C ATOM 250 OE1 GLU A 15 16.369 7.091 -2.883 1.00 10.00 O ATOM 251 OE2 GLU A 15 14.529 5.836 -2.866 1.00 10.00 O ATOM 0 H GLU A 15 14.646 4.202 0.221 1.00 10.00 H new ATOM 0 HA GLU A 15 16.751 4.397 -1.619 1.00 10.00 H new ATOM 0 HB2 GLU A 15 16.318 5.891 0.987 1.00 10.00 H new ATOM 0 HB3 GLU A 15 17.432 6.362 -0.281 1.00 10.00 H new ATOM 0 HG2 GLU A 15 14.394 6.269 -0.439 1.00 10.00 H new ATOM 0 HG3 GLU A 15 15.418 7.690 -0.509 1.00 10.00 H new ATOM 258 N LYS A 16 17.625 3.185 1.334 1.00 10.00 N ATOM 259 CA LYS A 16 18.673 2.440 2.015 1.00 10.00 C ATOM 260 C LYS A 16 19.056 1.208 1.190 1.00 10.00 C ATOM 261 O LYS A 16 20.234 0.989 0.913 1.00 10.00 O ATOM 262 CB LYS A 16 18.224 2.079 3.438 1.00 10.00 C ATOM 263 CG LYS A 16 19.375 1.490 4.263 1.00 10.00 C ATOM 264 CD LYS A 16 18.890 1.185 5.686 1.00 10.00 C ATOM 265 CE LYS A 16 19.979 0.511 6.530 1.00 10.00 C ATOM 266 NZ LYS A 16 21.152 1.384 6.715 1.00 10.00 N ATOM 0 H LYS A 16 16.764 3.273 1.873 1.00 10.00 H new ATOM 0 HA LYS A 16 19.566 3.058 2.109 1.00 10.00 H new ATOM 0 HB2 LYS A 16 17.838 2.969 3.935 1.00 10.00 H new ATOM 0 HB3 LYS A 16 17.406 1.361 3.390 1.00 10.00 H new ATOM 0 HG2 LYS A 16 19.744 0.579 3.791 1.00 10.00 H new ATOM 0 HG3 LYS A 16 20.208 2.192 4.295 1.00 10.00 H new ATOM 0 HD2 LYS A 16 18.577 2.111 6.169 1.00 10.00 H new ATOM 0 HD3 LYS A 16 18.014 0.538 5.640 1.00 10.00 H new ATOM 0 HE2 LYS A 16 19.569 0.243 7.504 1.00 10.00 H new ATOM 0 HE3 LYS A 16 20.289 -0.416 6.048 1.00 10.00 H new ATOM 0 HZ1 LYS A 16 21.820 0.933 7.373 1.00 10.00 H new ATOM 0 HZ2 LYS A 16 21.619 1.537 5.798 1.00 10.00 H new ATOM 0 HZ3 LYS A 16 20.846 2.298 7.105 1.00 10.00 H new ATOM 280 N GLU A 17 18.066 0.409 0.780 1.00 10.00 N ATOM 281 CA GLU A 17 18.293 -0.747 -0.077 1.00 10.00 C ATOM 282 C GLU A 17 19.060 -0.330 -1.336 1.00 10.00 C ATOM 283 O GLU A 17 20.086 -0.923 -1.664 1.00 10.00 O ATOM 284 CB GLU A 17 16.958 -1.410 -0.442 1.00 10.00 C ATOM 285 CG GLU A 17 16.301 -2.085 0.771 1.00 10.00 C ATOM 286 CD GLU A 17 14.875 -2.545 0.477 1.00 10.00 C ATOM 287 OE1 GLU A 17 14.534 -2.655 -0.721 1.00 10.00 O ATOM 288 OE2 GLU A 17 14.146 -2.781 1.464 1.00 10.00 O ATOM 0 H GLU A 17 17.088 0.549 1.035 1.00 10.00 H new ATOM 0 HA GLU A 17 18.897 -1.475 0.465 1.00 10.00 H new ATOM 0 HB2 GLU A 17 16.281 -0.660 -0.851 1.00 10.00 H new ATOM 0 HB3 GLU A 17 17.123 -2.151 -1.224 1.00 10.00 H new ATOM 0 HG2 GLU A 17 16.901 -2.942 1.076 1.00 10.00 H new ATOM 0 HG3 GLU A 17 16.290 -1.389 1.610 1.00 10.00 H new ATOM 295 N ARG A 18 18.572 0.702 -2.029 1.00 10.00 N ATOM 296 CA ARG A 18 19.211 1.223 -3.229 1.00 10.00 C ATOM 297 C ARG A 18 20.669 1.600 -2.942 1.00 10.00 C ATOM 298 O ARG A 18 21.569 1.203 -3.677 1.00 10.00 O ATOM 299 CB ARG A 18 18.407 2.414 -3.766 1.00 10.00 C ATOM 300 CG ARG A 18 18.925 2.866 -5.138 1.00 10.00 C ATOM 301 CD ARG A 18 18.089 4.026 -5.693 1.00 10.00 C ATOM 302 NE ARG A 18 18.102 5.200 -4.808 1.00 10.00 N ATOM 303 CZ ARG A 18 19.122 6.059 -4.664 1.00 10.00 C ATOM 304 NH1 ARG A 18 20.268 5.877 -5.328 1.00 10.00 N ATOM 305 NH2 ARG A 18 18.977 7.108 -3.850 1.00 10.00 N ATOM 0 H ARG A 18 17.720 1.198 -1.769 1.00 10.00 H new ATOM 0 HA ARG A 18 19.225 0.451 -3.998 1.00 10.00 H new ATOM 0 HB2 ARG A 18 17.355 2.139 -3.845 1.00 10.00 H new ATOM 0 HB3 ARG A 18 18.468 3.243 -3.061 1.00 10.00 H new ATOM 0 HG2 ARG A 18 19.967 3.174 -5.053 1.00 10.00 H new ATOM 0 HG3 ARG A 18 18.896 2.028 -5.834 1.00 10.00 H new ATOM 0 HD2 ARG A 18 18.472 4.309 -6.674 1.00 10.00 H new ATOM 0 HD3 ARG A 18 17.061 3.693 -5.836 1.00 10.00 H new ATOM 0 HE ARG A 18 17.263 5.376 -4.256 1.00 10.00 H new ATOM 0 HH11 ARG A 18 20.374 5.078 -5.953 1.00 10.00 H new ATOM 0 HH12 ARG A 18 21.036 6.537 -5.210 1.00 10.00 H new ATOM 0 HH21 ARG A 18 18.100 7.247 -3.348 1.00 10.00 H new ATOM 0 HH22 ARG A 18 19.744 7.770 -3.730 1.00 10.00 H new ATOM 319 N ASN A 19 20.904 2.360 -1.870 1.00 10.00 N ATOM 320 CA ASN A 19 22.233 2.781 -1.449 1.00 10.00 C ATOM 321 C ASN A 19 23.150 1.579 -1.237 1.00 10.00 C ATOM 322 O ASN A 19 24.260 1.561 -1.759 1.00 10.00 O ATOM 323 CB ASN A 19 22.138 3.630 -0.175 1.00 10.00 C ATOM 324 CG ASN A 19 23.514 3.877 0.436 1.00 10.00 C ATOM 325 OD1 ASN A 19 23.829 3.350 1.498 1.00 10.00 O ATOM 326 ND2 ASN A 19 24.347 4.676 -0.223 1.00 10.00 N ATOM 0 H ASN A 19 20.160 2.704 -1.263 1.00 10.00 H new ATOM 0 HA ASN A 19 22.668 3.390 -2.241 1.00 10.00 H new ATOM 0 HB2 ASN A 19 21.665 4.584 -0.407 1.00 10.00 H new ATOM 0 HB3 ASN A 19 21.501 3.127 0.552 1.00 10.00 H new ATOM 0 HD21 ASN A 19 25.276 4.865 0.152 1.00 10.00 H new ATOM 0 HD22 ASN A 19 24.057 5.100 -1.104 1.00 10.00 H new ATOM 333 N LYS A 20 22.696 0.577 -0.479 1.00 10.00 N ATOM 334 CA LYS A 20 23.483 -0.629 -0.247 1.00 10.00 C ATOM 335 C LYS A 20 23.730 -1.386 -1.557 1.00 10.00 C ATOM 336 O LYS A 20 24.812 -1.929 -1.760 1.00 10.00 O ATOM 337 CB LYS A 20 22.792 -1.520 0.795 1.00 10.00 C ATOM 338 CG LYS A 20 22.691 -0.878 2.188 1.00 10.00 C ATOM 339 CD LYS A 20 24.064 -0.685 2.851 1.00 10.00 C ATOM 340 CE LYS A 20 23.937 -0.152 4.283 1.00 10.00 C ATOM 341 NZ LYS A 20 23.288 -1.125 5.181 1.00 10.00 N ATOM 0 H LYS A 20 21.787 0.581 -0.017 1.00 10.00 H new ATOM 0 HA LYS A 20 24.457 -0.338 0.147 1.00 10.00 H new ATOM 0 HB2 LYS A 20 21.789 -1.764 0.444 1.00 10.00 H new ATOM 0 HB3 LYS A 20 23.339 -2.459 0.876 1.00 10.00 H new ATOM 0 HG2 LYS A 20 22.194 0.088 2.103 1.00 10.00 H new ATOM 0 HG3 LYS A 20 22.067 -1.503 2.828 1.00 10.00 H new ATOM 0 HD2 LYS A 20 24.598 -1.635 2.863 1.00 10.00 H new ATOM 0 HD3 LYS A 20 24.660 0.008 2.257 1.00 10.00 H new ATOM 0 HE2 LYS A 20 24.927 0.092 4.668 1.00 10.00 H new ATOM 0 HE3 LYS A 20 23.361 0.774 4.275 1.00 10.00 H new ATOM 0 HZ1 LYS A 20 23.417 -0.826 6.169 1.00 10.00 H new ATOM 0 HZ2 LYS A 20 22.272 -1.174 4.964 1.00 10.00 H new ATOM 0 HZ3 LYS A 20 23.716 -2.063 5.044 1.00 10.00 H new ATOM 355 N GLY A 21 22.730 -1.432 -2.441 1.00 10.00 N ATOM 356 CA GLY A 21 22.860 -2.042 -3.755 1.00 10.00 C ATOM 357 C GLY A 21 23.917 -1.333 -4.602 1.00 10.00 C ATOM 358 O GLY A 21 24.712 -1.980 -5.282 1.00 10.00 O ATOM 0 H GLY A 21 21.805 -1.043 -2.259 1.00 10.00 H new ATOM 0 HA2 GLY A 21 23.127 -3.093 -3.644 1.00 10.00 H new ATOM 0 HA3 GLY A 21 21.899 -2.009 -4.269 1.00 10.00 H new ATOM 362 N GLN A 22 23.907 0.002 -4.593 1.00 10.00 N ATOM 363 CA GLN A 22 24.833 0.820 -5.361 1.00 10.00 C ATOM 364 C GLN A 22 26.286 0.545 -4.955 1.00 10.00 C ATOM 365 O GLN A 22 27.137 0.596 -5.872 1.00 10.00 O ATOM 366 CB GLN A 22 24.455 2.301 -5.196 1.00 10.00 C ATOM 367 CG GLN A 22 25.364 3.287 -5.946 1.00 10.00 C ATOM 368 CD GLN A 22 25.355 3.078 -7.458 1.00 10.00 C ATOM 369 OE1 GLN A 22 24.626 3.751 -8.177 1.00 10.00 O ATOM 370 NE2 GLN A 22 26.170 2.153 -7.957 1.00 10.00 N ATOM 371 OXT GLN A 22 26.533 0.339 -3.747 1.00 10.00 O ATOM 0 H GLN A 22 23.244 0.548 -4.042 1.00 10.00 H new ATOM 0 HA GLN A 22 24.757 0.560 -6.417 1.00 10.00 H new ATOM 0 HB2 GLN A 22 23.430 2.440 -5.540 1.00 10.00 H new ATOM 0 HB3 GLN A 22 24.471 2.549 -4.135 1.00 10.00 H new ATOM 0 HG2 GLN A 22 25.046 4.306 -5.724 1.00 10.00 H new ATOM 0 HG3 GLN A 22 26.384 3.184 -5.577 1.00 10.00 H new ATOM 0 HE21 GLN A 22 26.766 1.608 -7.333 1.00 10.00 H new ATOM 0 HE22 GLN A 22 26.200 1.989 -8.963 1.00 10.00 H new TER 380 GLN A 22