USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 185 hydrogens (3 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 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN :FLIP amide:sc= -1.24 F(o=-3.3!,f=-1.2) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot -75:sc= 0.461 USER MOD Single : A 11 SER OG : rot -38:sc= 1.01 USER MOD Single : A 14 ASN :FLIP amide:sc= -0.0169 F(o=-1.2,f=-0.017) USER MOD Single : A 16 HIS : no HD1:sc= -0.0441 X(o=-0.044,f=-0.47) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 3.269 1.930 11.368 1.00 0.00 C HETATM 2 O ACE A 0 2.425 2.785 11.096 1.00 0.00 O HETATM 3 CH3 ACE A 0 3.173 1.128 12.637 1.00 0.00 C HETATM 0 H1 ACE A 0 3.094 0.069 12.393 1.00 0.00 H new HETATM 0 H2 ACE A 0 4.064 1.296 13.242 1.00 0.00 H new HETATM 0 H3 ACE A 0 2.291 1.438 13.197 1.00 0.00 H new ATOM 7 N MET A 1 4.303 1.658 10.578 1.00 0.00 N ATOM 8 CA MET A 1 4.511 2.364 9.319 1.00 0.00 C ATOM 9 C MET A 1 4.885 1.393 8.204 1.00 0.00 C ATOM 10 O MET A 1 6.001 0.874 8.170 1.00 0.00 O ATOM 11 CB MET A 1 5.605 3.421 9.476 1.00 0.00 C ATOM 12 CG MET A 1 5.253 4.523 10.461 1.00 0.00 C ATOM 13 SD MET A 1 6.567 5.745 10.636 1.00 0.00 S ATOM 14 CE MET A 1 5.826 6.873 11.813 1.00 0.00 C ATOM 0 H MET A 1 5.010 0.953 10.788 1.00 0.00 H new ATOM 0 HA MET A 1 3.576 2.855 9.050 1.00 0.00 H new ATOM 0 HB2 MET A 1 6.524 2.934 9.802 1.00 0.00 H new ATOM 0 HB3 MET A 1 5.809 3.867 8.503 1.00 0.00 H new ATOM 0 HG2 MET A 1 4.341 5.021 10.132 1.00 0.00 H new ATOM 0 HG3 MET A 1 5.042 4.081 11.435 1.00 0.00 H new ATOM 0 HE1 MET A 1 6.520 7.687 12.024 1.00 0.00 H new ATOM 0 HE2 MET A 1 4.905 7.280 11.396 1.00 0.00 H new ATOM 0 HE3 MET A 1 5.602 6.339 12.737 1.00 0.00 H new ATOM 24 N ASN A 2 3.944 1.150 7.297 1.00 0.00 N ATOM 25 CA ASN A 2 4.179 0.244 6.178 1.00 0.00 C ATOM 26 C ASN A 2 4.260 1.005 4.865 1.00 0.00 C ATOM 27 O ASN A 2 4.803 0.496 3.884 1.00 0.00 O ATOM 28 CB ASN A 2 3.061 -0.797 6.079 1.00 0.00 C ATOM 29 CG ASN A 2 3.225 -1.705 4.870 1.00 0.00 C ATOM 30 OD1 ASN A 2 2.949 -1.173 3.679 1.00 0.00 O flip ATOM 31 ND2 ASN A 2 3.612 -2.866 5.002 1.00 0.00 N flip ATOM 0 H ASN A 2 3.013 1.567 7.315 1.00 0.00 H new ATOM 0 HA ASN A 2 5.130 -0.257 6.361 1.00 0.00 H new ATOM 0 HB2 ASN A 2 3.049 -1.402 6.986 1.00 0.00 H new ATOM 0 HB3 ASN A 2 2.098 -0.289 6.022 1.00 0.00 H new ATOM 0 HD21 ASN A 2 3.812 -3.234 5.932 1.00 0.00 H new ATOM 0 HD22 ASN A 2 3.732 -3.460 4.181 1.00 0.00 H new ATOM 38 N TRP A 3 3.728 2.227 4.855 1.00 0.00 N ATOM 39 CA TRP A 3 3.715 3.041 3.654 1.00 0.00 C ATOM 40 C TRP A 3 4.960 2.810 2.816 1.00 0.00 C ATOM 41 O TRP A 3 4.883 2.165 1.770 1.00 0.00 O ATOM 42 CB TRP A 3 3.548 4.523 4.000 1.00 0.00 C ATOM 43 CG TRP A 3 4.542 5.055 4.987 1.00 0.00 C ATOM 44 CD1 TRP A 3 4.515 4.924 6.340 1.00 0.00 C ATOM 45 CD2 TRP A 3 5.705 5.815 4.682 1.00 0.00 C ATOM 46 NE1 TRP A 3 5.588 5.577 6.899 1.00 0.00 N ATOM 47 CE2 TRP A 3 6.336 6.132 5.894 1.00 0.00 C ATOM 48 CE3 TRP A 3 6.264 6.256 3.493 1.00 0.00 C ATOM 49 CZ2 TRP A 3 7.508 6.880 5.945 1.00 0.00 C ATOM 50 CZ3 TRP A 3 7.429 6.996 3.536 1.00 0.00 C ATOM 51 CH2 TRP A 3 8.040 7.305 4.757 1.00 0.00 C ATOM 0 H TRP A 3 3.302 2.670 5.669 1.00 0.00 H new ATOM 0 HA TRP A 3 2.856 2.737 3.055 1.00 0.00 H new ATOM 0 HB2 TRP A 3 3.621 5.106 3.082 1.00 0.00 H new ATOM 0 HB3 TRP A 3 2.545 4.678 4.397 1.00 0.00 H new ATOM 0 HD1 TRP A 3 3.761 4.386 6.895 1.00 0.00 H new ATOM 0 HE1 TRP A 3 5.793 5.638 7.896 1.00 0.00 H new ATOM 0 HE3 TRP A 3 5.796 6.025 2.548 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 7.981 7.117 6.887 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 7.875 7.341 2.615 1.00 0.00 H new ATOM 0 HH2 TRP A 3 8.948 7.890 4.762 1.00 0.00 H new ATOM 62 N THR A 4 6.101 3.287 3.308 1.00 0.00 N ATOM 63 CA THR A 4 7.373 3.163 2.607 1.00 0.00 C ATOM 64 C THR A 4 7.156 2.988 1.104 1.00 0.00 C ATOM 65 O THR A 4 7.842 2.203 0.449 1.00 0.00 O ATOM 66 CB THR A 4 8.197 1.979 3.152 1.00 0.00 C ATOM 67 OG1 THR A 4 8.143 1.970 4.583 1.00 0.00 O ATOM 68 CG2 THR A 4 9.648 2.072 2.703 1.00 0.00 C ATOM 0 H THR A 4 6.168 3.770 4.204 1.00 0.00 H new ATOM 0 HA THR A 4 7.928 4.085 2.779 1.00 0.00 H new ATOM 0 HB THR A 4 7.769 1.057 2.759 1.00 0.00 H new ATOM 0 HG1 THR A 4 8.666 1.215 4.925 1.00 0.00 H new ATOM 0 HG21 THR A 4 10.207 1.225 3.101 1.00 0.00 H new ATOM 0 HG22 THR A 4 9.694 2.057 1.614 1.00 0.00 H new ATOM 0 HG23 THR A 4 10.084 3.000 3.072 1.00 0.00 H new ATOM 76 N GLY A 5 6.193 3.733 0.564 1.00 0.00 N ATOM 77 CA GLY A 5 5.879 3.627 -0.845 1.00 0.00 C ATOM 78 C GLY A 5 4.881 4.673 -1.311 1.00 0.00 C ATOM 79 O GLY A 5 4.110 4.428 -2.235 1.00 0.00 O ATOM 0 H GLY A 5 5.627 4.407 1.080 1.00 0.00 H new ATOM 0 HA2 GLY A 5 6.797 3.725 -1.425 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.478 2.634 -1.049 1.00 0.00 H new ATOM 83 N LEU A 6 4.883 5.834 -0.663 1.00 0.00 N ATOM 84 CA LEU A 6 3.971 6.918 -1.027 1.00 0.00 C ATOM 85 C LEU A 6 4.715 8.103 -1.632 1.00 0.00 C ATOM 86 O LEU A 6 4.203 9.223 -1.667 1.00 0.00 O ATOM 87 CB LEU A 6 3.193 7.379 0.196 1.00 0.00 C ATOM 88 CG LEU A 6 4.021 7.501 1.478 1.00 0.00 C ATOM 89 CD1 LEU A 6 4.983 8.678 1.403 1.00 0.00 C ATOM 90 CD2 LEU A 6 3.120 7.631 2.692 1.00 0.00 C ATOM 0 H LEU A 6 5.505 6.050 0.116 1.00 0.00 H new ATOM 0 HA LEU A 6 3.284 6.529 -1.778 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.742 8.347 -0.022 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.376 6.680 0.374 1.00 0.00 H new ATOM 0 HG LEU A 6 4.609 6.589 1.579 1.00 0.00 H new ATOM 0 HD11 LEU A 6 5.557 8.738 2.328 1.00 0.00 H new ATOM 0 HD12 LEU A 6 5.663 8.539 0.563 1.00 0.00 H new ATOM 0 HD13 LEU A 6 4.419 9.601 1.265 1.00 0.00 H new ATOM 0 HD21 LEU A 6 3.731 7.716 3.591 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.498 8.520 2.590 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.483 6.750 2.768 1.00 0.00 H new ATOM 102 N TYR A 7 5.917 7.843 -2.109 1.00 0.00 N ATOM 103 CA TYR A 7 6.750 8.875 -2.714 1.00 0.00 C ATOM 104 C TYR A 7 7.201 8.470 -4.113 1.00 0.00 C ATOM 105 O TYR A 7 7.249 9.298 -5.024 1.00 0.00 O ATOM 106 CB TYR A 7 7.969 9.157 -1.833 1.00 0.00 C ATOM 107 CG TYR A 7 8.631 7.904 -1.325 1.00 0.00 C ATOM 108 CD1 TYR A 7 7.921 7.018 -0.539 1.00 0.00 C ATOM 109 CD2 TYR A 7 9.949 7.595 -1.639 1.00 0.00 C ATOM 110 CE1 TYR A 7 8.485 5.864 -0.079 1.00 0.00 C ATOM 111 CE2 TYR A 7 10.533 6.431 -1.175 1.00 0.00 C ATOM 112 CZ TYR A 7 9.794 5.566 -0.394 1.00 0.00 C ATOM 113 OH TYR A 7 10.363 4.402 0.069 1.00 0.00 O ATOM 0 H TYR A 7 6.345 6.918 -2.090 1.00 0.00 H new ATOM 0 HA TYR A 7 6.151 9.782 -2.798 1.00 0.00 H new ATOM 0 HB2 TYR A 7 8.694 9.739 -2.401 1.00 0.00 H new ATOM 0 HB3 TYR A 7 7.663 9.769 -0.985 1.00 0.00 H new ATOM 0 HD1 TYR A 7 6.896 7.244 -0.283 1.00 0.00 H new ATOM 0 HD2 TYR A 7 10.524 8.272 -2.253 1.00 0.00 H new ATOM 0 HE1 TYR A 7 7.907 5.185 0.531 1.00 0.00 H new ATOM 0 HE2 TYR A 7 11.559 6.201 -1.422 1.00 0.00 H new ATOM 0 HH TYR A 7 11.290 4.344 -0.244 1.00 0.00 H new ATOM 123 N THR A 8 7.532 7.193 -4.278 1.00 0.00 N ATOM 124 CA THR A 8 7.983 6.680 -5.567 1.00 0.00 C ATOM 125 C THR A 8 7.463 5.270 -5.816 1.00 0.00 C ATOM 126 O THR A 8 7.937 4.573 -6.712 1.00 0.00 O ATOM 127 CB THR A 8 9.519 6.663 -5.658 1.00 0.00 C ATOM 128 OG1 THR A 8 10.063 5.907 -4.570 1.00 0.00 O ATOM 129 CG2 THR A 8 10.083 8.076 -5.633 1.00 0.00 C ATOM 0 H THR A 8 7.496 6.495 -3.535 1.00 0.00 H new ATOM 0 HA THR A 8 7.584 7.352 -6.326 1.00 0.00 H new ATOM 0 HB THR A 8 9.799 6.197 -6.603 1.00 0.00 H new ATOM 0 HG1 THR A 8 10.008 6.434 -3.746 1.00 0.00 H new ATOM 0 HG21 THR A 8 11.170 8.035 -5.699 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.689 8.640 -6.479 1.00 0.00 H new ATOM 0 HG23 THR A 8 9.794 8.567 -4.704 1.00 0.00 H new ATOM 137 N LEU A 9 6.483 4.859 -5.021 1.00 0.00 N ATOM 138 CA LEU A 9 5.903 3.527 -5.154 1.00 0.00 C ATOM 139 C LEU A 9 4.401 3.553 -4.894 1.00 0.00 C ATOM 140 O LEU A 9 3.772 2.508 -4.734 1.00 0.00 O ATOM 141 CB LEU A 9 6.588 2.554 -4.197 1.00 0.00 C ATOM 142 CG LEU A 9 8.075 2.323 -4.471 1.00 0.00 C ATOM 143 CD1 LEU A 9 8.700 1.516 -3.348 1.00 0.00 C ATOM 144 CD2 LEU A 9 8.272 1.623 -5.807 1.00 0.00 C ATOM 0 H LEU A 9 6.073 5.427 -4.279 1.00 0.00 H new ATOM 0 HA LEU A 9 6.063 3.189 -6.178 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.474 2.927 -3.179 1.00 0.00 H new ATOM 0 HB3 LEU A 9 6.071 1.595 -4.245 1.00 0.00 H new ATOM 0 HG LEU A 9 8.572 3.292 -4.518 1.00 0.00 H new ATOM 0 HD11 LEU A 9 9.758 1.360 -3.557 1.00 0.00 H new ATOM 0 HD12 LEU A 9 8.592 2.057 -2.408 1.00 0.00 H new ATOM 0 HD13 LEU A 9 8.199 0.551 -3.271 1.00 0.00 H new ATOM 0 HD21 LEU A 9 9.336 1.468 -5.983 1.00 0.00 H new ATOM 0 HD22 LEU A 9 7.763 0.659 -5.791 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.858 2.239 -6.605 1.00 0.00 H new ATOM 156 N LEU A 10 3.846 4.759 -4.844 1.00 0.00 N ATOM 157 CA LEU A 10 2.416 4.960 -4.614 1.00 0.00 C ATOM 158 C LEU A 10 1.574 3.945 -5.379 1.00 0.00 C ATOM 159 O LEU A 10 0.985 3.040 -4.790 1.00 0.00 O ATOM 160 CB LEU A 10 2.010 6.375 -5.031 1.00 0.00 C ATOM 161 CG LEU A 10 2.653 7.511 -4.231 1.00 0.00 C ATOM 162 CD1 LEU A 10 4.132 7.649 -4.569 1.00 0.00 C ATOM 163 CD2 LEU A 10 1.926 8.822 -4.489 1.00 0.00 C ATOM 0 H LEU A 10 4.372 5.625 -4.961 1.00 0.00 H new ATOM 0 HA LEU A 10 2.233 4.821 -3.549 1.00 0.00 H new ATOM 0 HB2 LEU A 10 2.259 6.510 -6.084 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.927 6.463 -4.946 1.00 0.00 H new ATOM 0 HG LEU A 10 2.568 7.267 -3.172 1.00 0.00 H new ATOM 0 HD11 LEU A 10 4.564 8.463 -3.987 1.00 0.00 H new ATOM 0 HD12 LEU A 10 4.648 6.719 -4.331 1.00 0.00 H new ATOM 0 HD13 LEU A 10 4.244 7.864 -5.632 1.00 0.00 H new ATOM 0 HD21 LEU A 10 2.396 9.618 -3.912 1.00 0.00 H new ATOM 0 HD22 LEU A 10 1.977 9.064 -5.551 1.00 0.00 H new ATOM 0 HD23 LEU A 10 0.883 8.725 -4.189 1.00 0.00 H new ATOM 175 N SER A 11 1.515 4.108 -6.695 1.00 0.00 N ATOM 176 CA SER A 11 0.746 3.205 -7.543 1.00 0.00 C ATOM 177 C SER A 11 1.548 1.947 -7.857 1.00 0.00 C ATOM 178 O SER A 11 1.214 1.197 -8.773 1.00 0.00 O ATOM 179 CB SER A 11 0.347 3.910 -8.842 1.00 0.00 C ATOM 180 OG SER A 11 -0.448 3.068 -9.658 1.00 0.00 O ATOM 0 H SER A 11 1.990 4.857 -7.198 1.00 0.00 H new ATOM 0 HA SER A 11 -0.156 2.915 -7.005 1.00 0.00 H new ATOM 0 HB2 SER A 11 -0.204 4.821 -8.610 1.00 0.00 H new ATOM 0 HB3 SER A 11 1.243 4.209 -9.387 1.00 0.00 H new ATOM 0 HG SER A 11 -0.113 2.149 -9.604 1.00 0.00 H new ATOM 186 N ARG A 12 2.605 1.721 -7.083 1.00 0.00 N ATOM 187 CA ARG A 12 3.460 0.557 -7.278 1.00 0.00 C ATOM 188 C ARG A 12 3.374 -0.402 -6.097 1.00 0.00 C ATOM 189 O ARG A 12 3.937 -1.496 -6.132 1.00 0.00 O ATOM 190 CB ARG A 12 4.909 0.997 -7.495 1.00 0.00 C ATOM 191 CG ARG A 12 5.102 1.863 -8.729 1.00 0.00 C ATOM 192 CD ARG A 12 6.547 2.312 -8.876 1.00 0.00 C ATOM 193 NE ARG A 12 7.460 1.180 -9.019 1.00 0.00 N ATOM 194 CZ ARG A 12 8.770 1.309 -9.204 1.00 0.00 C ATOM 195 NH1 ARG A 12 9.320 2.514 -9.268 1.00 0.00 N ATOM 196 NH2 ARG A 12 9.533 0.231 -9.325 1.00 0.00 N ATOM 0 H ARG A 12 2.889 2.329 -6.315 1.00 0.00 H new ATOM 0 HA ARG A 12 3.109 0.029 -8.164 1.00 0.00 H new ATOM 0 HB2 ARG A 12 5.248 1.548 -6.618 1.00 0.00 H new ATOM 0 HB3 ARG A 12 5.540 0.112 -7.580 1.00 0.00 H new ATOM 0 HG2 ARG A 12 4.801 1.306 -9.616 1.00 0.00 H new ATOM 0 HG3 ARG A 12 4.453 2.737 -8.666 1.00 0.00 H new ATOM 0 HD2 ARG A 12 6.638 2.963 -9.746 1.00 0.00 H new ATOM 0 HD3 ARG A 12 6.834 2.901 -8.005 1.00 0.00 H new ATOM 0 HE ARG A 12 7.070 0.238 -8.974 1.00 0.00 H new ATOM 0 HH11 ARG A 12 8.737 3.346 -9.175 1.00 0.00 H new ATOM 0 HH12 ARG A 12 10.326 2.609 -9.410 1.00 0.00 H new ATOM 0 HH21 ARG A 12 9.115 -0.698 -9.276 1.00 0.00 H new ATOM 0 HH22 ARG A 12 10.538 0.331 -9.467 1.00 0.00 H new ATOM 210 N VAL A 13 2.670 0.017 -5.057 1.00 0.00 N ATOM 211 CA VAL A 13 2.502 -0.793 -3.871 1.00 0.00 C ATOM 212 C VAL A 13 1.077 -1.340 -3.788 1.00 0.00 C ATOM 213 O VAL A 13 0.538 -1.835 -4.778 1.00 0.00 O ATOM 214 CB VAL A 13 2.837 0.024 -2.614 1.00 0.00 C ATOM 215 CG1 VAL A 13 4.327 0.319 -2.550 1.00 0.00 C ATOM 216 CG2 VAL A 13 2.027 1.308 -2.574 1.00 0.00 C ATOM 0 H VAL A 13 2.203 0.923 -5.015 1.00 0.00 H new ATOM 0 HA VAL A 13 3.189 -1.637 -3.931 1.00 0.00 H new ATOM 0 HB VAL A 13 2.570 -0.568 -1.739 1.00 0.00 H new ATOM 0 HG11 VAL A 13 4.545 0.898 -1.653 1.00 0.00 H new ATOM 0 HG12 VAL A 13 4.883 -0.618 -2.520 1.00 0.00 H new ATOM 0 HG13 VAL A 13 4.623 0.889 -3.431 1.00 0.00 H new ATOM 0 HG21 VAL A 13 2.281 1.870 -1.675 1.00 0.00 H new ATOM 0 HG22 VAL A 13 2.254 1.909 -3.454 1.00 0.00 H new ATOM 0 HG23 VAL A 13 0.964 1.067 -2.563 1.00 0.00 H new ATOM 226 N ASN A 14 0.471 -1.250 -2.611 1.00 0.00 N ATOM 227 CA ASN A 14 -0.886 -1.741 -2.408 1.00 0.00 C ATOM 228 C ASN A 14 -1.764 -0.665 -1.776 1.00 0.00 C ATOM 229 O ASN A 14 -2.939 -0.531 -2.117 1.00 0.00 O ATOM 230 CB ASN A 14 -0.874 -2.989 -1.522 1.00 0.00 C ATOM 231 CG ASN A 14 -0.056 -4.119 -2.119 1.00 0.00 C ATOM 232 OD1 ASN A 14 -0.024 -4.193 -3.445 1.00 0.00 O flip ATOM 233 ND2 ASN A 14 0.539 -4.919 -1.396 1.00 0.00 N flip ATOM 0 H ASN A 14 0.899 -0.841 -1.781 1.00 0.00 H new ATOM 0 HA ASN A 14 -1.301 -2.000 -3.382 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.471 -2.731 -0.543 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -1.898 -3.329 -1.366 1.00 0.00 H new ATOM 0 HD21 ASN A 14 0.488 -4.826 -0.382 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.083 -5.675 -1.812 1.00 0.00 H new ATOM 240 N ARG A 15 -1.180 0.099 -0.855 1.00 0.00 N ATOM 241 CA ARG A 15 -1.900 1.168 -0.166 1.00 0.00 C ATOM 242 C ARG A 15 -3.075 0.615 0.636 1.00 0.00 C ATOM 243 O ARG A 15 -4.083 0.195 0.070 1.00 0.00 O ATOM 244 CB ARG A 15 -2.394 2.213 -1.169 1.00 0.00 C ATOM 245 CG ARG A 15 -3.124 3.379 -0.521 1.00 0.00 C ATOM 246 CD ARG A 15 -3.575 4.397 -1.556 1.00 0.00 C ATOM 247 NE ARG A 15 -2.450 4.955 -2.302 1.00 0.00 N ATOM 248 CZ ARG A 15 -2.584 5.833 -3.292 1.00 0.00 C ATOM 249 NH1 ARG A 15 -3.788 6.254 -3.652 1.00 0.00 N ATOM 250 NH2 ARG A 15 -1.511 6.291 -3.922 1.00 0.00 N ATOM 0 H ARG A 15 -0.207 -0.003 -0.568 1.00 0.00 H new ATOM 0 HA ARG A 15 -1.207 1.643 0.529 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -1.543 2.596 -1.732 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.059 1.731 -1.885 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -3.990 3.008 0.028 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -2.469 3.862 0.205 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -4.271 3.925 -2.249 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -4.116 5.203 -1.060 1.00 0.00 H new ATOM 0 HE ARG A 15 -1.509 4.654 -2.049 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -4.616 5.905 -3.169 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -3.887 6.927 -4.412 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -0.583 5.970 -3.647 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -1.614 6.964 -4.681 1.00 0.00 H new ATOM 264 N HIS A 16 -2.935 0.623 1.958 1.00 0.00 N ATOM 265 CA HIS A 16 -3.984 0.122 2.841 1.00 0.00 C ATOM 266 C HIS A 16 -3.832 0.695 4.246 1.00 0.00 C ATOM 267 O HIS A 16 -2.718 0.840 4.751 1.00 0.00 O ATOM 268 CB HIS A 16 -3.948 -1.407 2.890 1.00 0.00 C ATOM 269 CG HIS A 16 -2.621 -1.961 3.308 1.00 0.00 C ATOM 270 ND1 HIS A 16 -1.524 -1.995 2.472 1.00 0.00 N ATOM 271 CD2 HIS A 16 -2.215 -2.501 4.482 1.00 0.00 C ATOM 272 CE1 HIS A 16 -0.502 -2.534 3.113 1.00 0.00 C ATOM 273 NE2 HIS A 16 -0.894 -2.849 4.332 1.00 0.00 N ATOM 0 H HIS A 16 -2.107 0.970 2.441 1.00 0.00 H new ATOM 0 HA HIS A 16 -4.947 0.442 2.442 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -4.714 -1.758 3.582 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -4.203 -1.800 1.906 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -2.816 -2.633 5.369 1.00 0.00 H new ATOM 0 HE1 HIS A 16 0.487 -2.690 2.707 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -0.311 -3.281 5.048 1.00 0.00 H new ATOM 282 N SER A 17 -4.959 1.019 4.873 1.00 0.00 N ATOM 283 CA SER A 17 -4.952 1.577 6.221 1.00 0.00 C ATOM 284 C SER A 17 -5.699 0.666 7.190 1.00 0.00 C ATOM 285 O SER A 17 -5.636 0.855 8.406 1.00 0.00 O ATOM 286 CB SER A 17 -5.583 2.970 6.222 1.00 0.00 C ATOM 287 OG SER A 17 -4.873 3.852 5.370 1.00 0.00 O ATOM 0 H SER A 17 -5.889 0.905 4.469 1.00 0.00 H new ATOM 0 HA SER A 17 -3.916 1.656 6.550 1.00 0.00 H new ATOM 0 HB2 SER A 17 -6.621 2.903 5.897 1.00 0.00 H new ATOM 0 HB3 SER A 17 -5.592 3.368 7.237 1.00 0.00 H new ATOM 0 HG SER A 17 -5.297 4.735 5.387 1.00 0.00 H new ATOM 293 N THR A 18 -6.405 -0.320 6.642 1.00 0.00 N ATOM 294 CA THR A 18 -7.168 -1.264 7.452 1.00 0.00 C ATOM 295 C THR A 18 -8.230 -0.548 8.282 1.00 0.00 C ATOM 296 O THR A 18 -7.934 0.014 9.336 1.00 0.00 O ATOM 297 CB THR A 18 -6.252 -2.073 8.392 1.00 0.00 C ATOM 298 OG1 THR A 18 -5.241 -2.745 7.632 1.00 0.00 O ATOM 299 CG2 THR A 18 -7.054 -3.092 9.189 1.00 0.00 C ATOM 0 H THR A 18 -6.464 -0.486 5.637 1.00 0.00 H new ATOM 0 HA THR A 18 -7.656 -1.949 6.759 1.00 0.00 H new ATOM 0 HB THR A 18 -5.783 -1.379 9.089 1.00 0.00 H new ATOM 0 HG1 THR A 18 -4.662 -3.255 8.236 1.00 0.00 H new ATOM 0 HG21 THR A 18 -6.385 -3.650 9.844 1.00 0.00 H new ATOM 0 HG22 THR A 18 -7.803 -2.576 9.789 1.00 0.00 H new ATOM 0 HG23 THR A 18 -7.549 -3.781 8.505 1.00 0.00 H new ATOM 307 N ALA A 19 -9.466 -0.572 7.796 1.00 0.00 N ATOM 308 CA ALA A 19 -10.573 0.074 8.492 1.00 0.00 C ATOM 309 C ALA A 19 -11.844 -0.762 8.396 1.00 0.00 C ATOM 310 O ALA A 19 -12.327 -1.052 7.301 1.00 0.00 O ATOM 311 CB ALA A 19 -10.810 1.466 7.925 1.00 0.00 C ATOM 0 H ALA A 19 -9.727 -1.031 6.923 1.00 0.00 H new ATOM 0 HA ALA A 19 -10.307 0.162 9.545 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -11.639 1.938 8.453 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -9.910 2.068 8.051 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -11.051 1.391 6.865 1.00 0.00 H new ATOM 317 N ILE A 20 -12.382 -1.147 9.549 1.00 0.00 N ATOM 318 CA ILE A 20 -13.598 -1.950 9.597 1.00 0.00 C ATOM 319 C ILE A 20 -14.838 -1.062 9.652 1.00 0.00 C ATOM 320 O ILE A 20 -15.049 -0.334 10.621 1.00 0.00 O ATOM 321 CB ILE A 20 -13.599 -2.895 10.815 1.00 0.00 C ATOM 322 CG1 ILE A 20 -12.351 -3.780 10.801 1.00 0.00 C ATOM 323 CG2 ILE A 20 -14.862 -3.746 10.824 1.00 0.00 C ATOM 324 CD1 ILE A 20 -12.201 -4.643 12.036 1.00 0.00 C ATOM 0 H ILE A 20 -11.994 -0.915 10.463 1.00 0.00 H new ATOM 0 HA ILE A 20 -13.622 -2.547 8.685 1.00 0.00 H new ATOM 0 HB ILE A 20 -13.584 -2.294 11.724 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -12.383 -4.423 9.921 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -11.469 -3.147 10.702 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -14.848 -4.408 11.690 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -15.737 -3.098 10.876 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -14.906 -4.342 9.912 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -11.294 -5.242 11.953 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -12.137 -4.007 12.919 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -13.064 -5.302 12.126 1.00 0.00 H new ATOM 336 N GLY A 21 -15.654 -1.130 8.604 1.00 0.00 N ATOM 337 CA GLY A 21 -16.863 -0.329 8.552 1.00 0.00 C ATOM 338 C GLY A 21 -17.296 -0.024 7.131 1.00 0.00 C ATOM 339 O GLY A 21 -17.717 -0.918 6.398 1.00 0.00 O ATOM 0 H GLY A 21 -15.499 -1.725 7.790 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -17.666 -0.855 9.068 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -16.699 0.606 9.087 1.00 0.00 H new ATOM 343 N ARG A 22 -17.191 1.243 6.742 1.00 0.00 N ATOM 344 CA ARG A 22 -17.575 1.666 5.400 1.00 0.00 C ATOM 345 C ARG A 22 -16.701 2.823 4.925 1.00 0.00 C ATOM 346 O ARG A 22 -17.048 3.986 5.219 1.00 0.00 O ATOM 347 CB ARG A 22 -19.048 2.077 5.374 1.00 0.00 C ATOM 348 CG ARG A 22 -19.546 2.477 3.994 1.00 0.00 C ATOM 349 CD ARG A 22 -21.011 2.883 4.027 1.00 0.00 C ATOM 350 NE ARG A 22 -21.868 1.802 4.504 1.00 0.00 N ATOM 351 CZ ARG A 22 -23.175 1.933 4.711 1.00 0.00 C ATOM 352 NH1 ARG A 22 -23.772 3.095 4.483 1.00 0.00 N ATOM 353 NH2 ARG A 22 -23.885 0.902 5.146 1.00 0.00 N ATOM 354 OXT ARG A 22 -15.678 2.556 4.261 1.00 0.00 O ATOM 0 H ARG A 22 -16.843 1.995 7.337 1.00 0.00 H new ATOM 0 HA ARG A 22 -17.430 0.824 4.724 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -19.654 1.250 5.743 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -19.196 2.911 6.060 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -18.946 3.305 3.615 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -19.413 1.645 3.303 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -21.132 3.753 4.673 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -21.327 3.182 3.027 1.00 0.00 H new ATOM 0 HE ARG A 22 -21.440 0.895 4.689 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -23.229 3.891 4.148 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -24.775 3.193 4.642 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -23.429 0.007 5.322 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -24.887 1.004 5.304 1.00 0.00 H new TER 368 ARG A 22