USER MOD reduce.3.24.130724 H: found=0, std=0, add=180, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 180 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 5 THR OG1 : rot -25:sc= 0.96 USER MOD Single : A 7 GLN : amide:sc= -1.08 K(o=-1.1,f=-0.15) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.199 X(o=-0.2,f=-0.1) USER MOD Single : A 15 LYS NZ :NH3+ -122:sc= -0.268 (180deg=-2.31!) USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 17 SER OG : rot -47:sc= 0.957 USER MOD Single : A 18 THR OG1 : rot -18:sc= 0.182 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 5.402 0.706 -7.057 1.00 0.00 C HETATM 2 O ACE A 0 5.426 -0.524 -7.024 1.00 0.00 O HETATM 3 CH3 ACE A 0 4.162 1.442 -7.487 1.00 0.00 C HETATM 0 H1 ACE A 0 3.821 2.085 -6.676 1.00 0.00 H new HETATM 0 H2 ACE A 0 4.386 2.051 -8.363 1.00 0.00 H new HETATM 0 H3 ACE A 0 3.380 0.724 -7.734 1.00 0.00 H new ATOM 7 N MET A 1 6.445 1.460 -6.723 1.00 0.00 N ATOM 8 CA MET A 1 7.707 0.872 -6.288 1.00 0.00 C ATOM 9 C MET A 1 7.756 0.753 -4.769 1.00 0.00 C ATOM 10 O MET A 1 6.783 1.057 -4.080 1.00 0.00 O ATOM 11 CB MET A 1 8.883 1.714 -6.786 1.00 0.00 C ATOM 12 CG MET A 1 8.947 1.834 -8.300 1.00 0.00 C ATOM 13 SD MET A 1 10.339 2.833 -8.860 1.00 0.00 S ATOM 14 CE MET A 1 10.112 2.765 -10.635 1.00 0.00 C ATOM 0 H MET A 1 6.441 2.480 -6.745 1.00 0.00 H new ATOM 0 HA MET A 1 7.780 -0.129 -6.714 1.00 0.00 H new ATOM 0 HB2 MET A 1 8.813 2.712 -6.353 1.00 0.00 H new ATOM 0 HB3 MET A 1 9.813 1.274 -6.425 1.00 0.00 H new ATOM 0 HG2 MET A 1 9.021 0.838 -8.737 1.00 0.00 H new ATOM 0 HG3 MET A 1 8.019 2.274 -8.665 1.00 0.00 H new ATOM 0 HE1 MET A 1 10.899 3.339 -11.125 1.00 0.00 H new ATOM 0 HE2 MET A 1 10.158 1.728 -10.968 1.00 0.00 H new ATOM 0 HE3 MET A 1 9.141 3.187 -10.894 1.00 0.00 H new ATOM 24 N ASP A 2 8.900 0.310 -4.252 1.00 0.00 N ATOM 25 CA ASP A 2 9.080 0.150 -2.814 1.00 0.00 C ATOM 26 C ASP A 2 10.535 0.389 -2.431 1.00 0.00 C ATOM 27 O ASP A 2 11.445 -0.093 -3.105 1.00 0.00 O ATOM 28 CB ASP A 2 8.649 -1.250 -2.374 1.00 0.00 C ATOM 29 CG ASP A 2 7.181 -1.517 -2.644 1.00 0.00 C ATOM 30 OD1 ASP A 2 6.861 -2.019 -3.742 1.00 0.00 O ATOM 31 OD2 ASP A 2 6.353 -1.227 -1.756 1.00 0.00 O ATOM 0 H ASP A 2 9.716 0.056 -4.809 1.00 0.00 H new ATOM 0 HA ASP A 2 8.456 0.886 -2.307 1.00 0.00 H new ATOM 0 HB2 ASP A 2 9.252 -1.993 -2.896 1.00 0.00 H new ATOM 0 HB3 ASP A 2 8.847 -1.370 -1.309 1.00 0.00 H new ATOM 36 N TRP A 3 10.749 1.137 -1.349 1.00 0.00 N ATOM 37 CA TRP A 3 12.100 1.444 -0.887 1.00 0.00 C ATOM 38 C TRP A 3 12.856 2.229 -1.947 1.00 0.00 C ATOM 39 O TRP A 3 12.423 2.318 -3.096 1.00 0.00 O ATOM 40 CB TRP A 3 12.864 0.153 -0.576 1.00 0.00 C ATOM 41 CG TRP A 3 14.282 0.369 -0.118 1.00 0.00 C ATOM 42 CD1 TRP A 3 15.429 -0.101 -0.693 1.00 0.00 C ATOM 43 CD2 TRP A 3 14.688 1.117 1.016 1.00 0.00 C ATOM 44 NE1 TRP A 3 16.523 0.315 0.031 1.00 0.00 N ATOM 45 CE2 TRP A 3 16.089 1.068 1.088 1.00 0.00 C ATOM 46 CE3 TRP A 3 13.987 1.820 1.971 1.00 0.00 C ATOM 47 CZ2 TRP A 3 16.802 1.709 2.098 1.00 0.00 C ATOM 48 CZ3 TRP A 3 14.683 2.461 2.978 1.00 0.00 C ATOM 49 CH2 TRP A 3 16.082 2.401 3.035 1.00 0.00 C ATOM 0 H TRP A 3 10.006 1.540 -0.778 1.00 0.00 H new ATOM 0 HA TRP A 3 12.021 2.044 0.020 1.00 0.00 H new ATOM 0 HB2 TRP A 3 12.325 -0.398 0.195 1.00 0.00 H new ATOM 0 HB3 TRP A 3 12.874 -0.474 -1.468 1.00 0.00 H new ATOM 0 HD1 TRP A 3 15.471 -0.709 -1.584 1.00 0.00 H new ATOM 0 HE1 TRP A 3 17.496 0.098 -0.185 1.00 0.00 H new ATOM 0 HE3 TRP A 3 12.909 1.869 1.933 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 17.880 1.662 2.141 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 14.142 3.015 3.731 1.00 0.00 H new ATOM 0 HH2 TRP A 3 16.602 2.910 3.833 1.00 0.00 H new ATOM 60 N GLY A 4 13.979 2.810 -1.552 1.00 0.00 N ATOM 61 CA GLY A 4 14.790 3.542 -2.491 1.00 0.00 C ATOM 62 C GLY A 4 15.064 2.707 -3.729 1.00 0.00 C ATOM 63 O GLY A 4 15.181 3.230 -4.838 1.00 0.00 O ATOM 0 H GLY A 4 14.339 2.785 -0.598 1.00 0.00 H new ATOM 0 HA2 GLY A 4 14.284 4.465 -2.774 1.00 0.00 H new ATOM 0 HA3 GLY A 4 15.732 3.826 -2.022 1.00 0.00 H new ATOM 67 N THR A 5 15.146 1.393 -3.518 1.00 0.00 N ATOM 68 CA THR A 5 15.385 0.421 -4.583 1.00 0.00 C ATOM 69 C THR A 5 15.143 -0.992 -4.051 1.00 0.00 C ATOM 70 O THR A 5 16.086 -1.730 -3.763 1.00 0.00 O ATOM 71 CB THR A 5 16.821 0.511 -5.143 1.00 0.00 C ATOM 72 OG1 THR A 5 17.100 1.843 -5.584 1.00 0.00 O ATOM 73 CG2 THR A 5 17.011 -0.456 -6.304 1.00 0.00 C ATOM 0 H THR A 5 15.047 0.971 -2.595 1.00 0.00 H new ATOM 0 HA THR A 5 14.694 0.649 -5.394 1.00 0.00 H new ATOM 0 HB THR A 5 17.511 0.242 -4.343 1.00 0.00 H new ATOM 0 HG1 THR A 5 16.260 2.296 -5.809 1.00 0.00 H new ATOM 0 HG21 THR A 5 18.030 -0.375 -6.682 1.00 0.00 H new ATOM 0 HG22 THR A 5 16.831 -1.475 -5.962 1.00 0.00 H new ATOM 0 HG23 THR A 5 16.308 -0.211 -7.100 1.00 0.00 H new ATOM 81 N LEU A 6 13.870 -1.353 -3.909 1.00 0.00 N ATOM 82 CA LEU A 6 13.491 -2.663 -3.384 1.00 0.00 C ATOM 83 C LEU A 6 12.082 -3.028 -3.828 1.00 0.00 C ATOM 84 O LEU A 6 11.521 -2.401 -4.727 1.00 0.00 O ATOM 85 CB LEU A 6 13.535 -2.614 -1.860 1.00 0.00 C ATOM 86 CG LEU A 6 13.757 -3.933 -1.129 1.00 0.00 C ATOM 87 CD1 LEU A 6 15.061 -3.877 -0.349 1.00 0.00 C ATOM 88 CD2 LEU A 6 12.595 -4.209 -0.190 1.00 0.00 C ATOM 0 H LEU A 6 13.080 -0.754 -4.151 1.00 0.00 H new ATOM 0 HA LEU A 6 14.185 -3.413 -3.763 1.00 0.00 H new ATOM 0 HB2 LEU A 6 14.329 -1.927 -1.566 1.00 0.00 H new ATOM 0 HB3 LEU A 6 12.596 -2.186 -1.508 1.00 0.00 H new ATOM 0 HG LEU A 6 13.816 -4.740 -1.859 1.00 0.00 H new ATOM 0 HD11 LEU A 6 15.215 -4.822 0.171 1.00 0.00 H new ATOM 0 HD12 LEU A 6 15.889 -3.703 -1.036 1.00 0.00 H new ATOM 0 HD13 LEU A 6 15.016 -3.066 0.378 1.00 0.00 H new ATOM 0 HD21 LEU A 6 12.762 -5.153 0.328 1.00 0.00 H new ATOM 0 HD22 LEU A 6 12.518 -3.403 0.540 1.00 0.00 H new ATOM 0 HD23 LEU A 6 11.670 -4.269 -0.764 1.00 0.00 H new ATOM 100 N GLN A 7 11.515 -4.045 -3.191 1.00 0.00 N ATOM 101 CA GLN A 7 10.168 -4.473 -3.497 1.00 0.00 C ATOM 102 C GLN A 7 9.476 -4.986 -2.240 1.00 0.00 C ATOM 103 O GLN A 7 8.443 -4.452 -1.836 1.00 0.00 O ATOM 104 CB GLN A 7 10.193 -5.542 -4.595 1.00 0.00 C ATOM 105 CG GLN A 7 9.073 -6.562 -4.495 1.00 0.00 C ATOM 106 CD GLN A 7 7.716 -5.987 -4.855 1.00 0.00 C ATOM 107 OE1 GLN A 7 7.332 -5.961 -6.023 1.00 0.00 O ATOM 108 NE2 GLN A 7 6.977 -5.536 -3.849 1.00 0.00 N ATOM 0 H GLN A 7 11.974 -4.586 -2.458 1.00 0.00 H new ATOM 0 HA GLN A 7 9.598 -3.621 -3.867 1.00 0.00 H new ATOM 0 HB2 GLN A 7 10.136 -5.051 -5.566 1.00 0.00 H new ATOM 0 HB3 GLN A 7 11.149 -6.064 -4.557 1.00 0.00 H new ATOM 0 HG2 GLN A 7 9.293 -7.401 -5.155 1.00 0.00 H new ATOM 0 HG3 GLN A 7 9.037 -6.956 -3.479 1.00 0.00 H new ATOM 0 HE21 GLN A 7 7.335 -5.577 -2.895 1.00 0.00 H new ATOM 0 HE22 GLN A 7 6.051 -5.149 -4.030 1.00 0.00 H new ATOM 117 N THR A 8 10.046 -6.017 -1.619 1.00 0.00 N ATOM 118 CA THR A 8 9.467 -6.570 -0.402 1.00 0.00 C ATOM 119 C THR A 8 9.452 -5.521 0.691 1.00 0.00 C ATOM 120 O THR A 8 10.394 -5.390 1.473 1.00 0.00 O ATOM 121 CB THR A 8 10.215 -7.828 0.080 1.00 0.00 C ATOM 122 OG1 THR A 8 9.794 -8.171 1.407 1.00 0.00 O ATOM 123 CG2 THR A 8 11.721 -7.613 0.058 1.00 0.00 C ATOM 0 H THR A 8 10.898 -6.480 -1.936 1.00 0.00 H new ATOM 0 HA THR A 8 8.445 -6.869 -0.635 1.00 0.00 H new ATOM 0 HB THR A 8 9.975 -8.645 -0.600 1.00 0.00 H new ATOM 0 HG1 THR A 8 10.273 -8.972 1.705 1.00 0.00 H new ATOM 0 HG21 THR A 8 12.223 -8.517 0.403 1.00 0.00 H new ATOM 0 HG22 THR A 8 12.041 -7.386 -0.959 1.00 0.00 H new ATOM 0 HG23 THR A 8 11.979 -6.782 0.714 1.00 0.00 H new ATOM 131 N ILE A 9 8.358 -4.779 0.731 1.00 0.00 N ATOM 132 CA ILE A 9 8.195 -3.702 1.680 1.00 0.00 C ATOM 133 C ILE A 9 6.723 -3.432 1.951 1.00 0.00 C ATOM 134 O ILE A 9 6.313 -3.214 3.091 1.00 0.00 O ATOM 135 CB ILE A 9 8.877 -2.444 1.115 1.00 0.00 C ATOM 136 CG1 ILE A 9 10.307 -2.329 1.646 1.00 0.00 C ATOM 137 CG2 ILE A 9 8.076 -1.183 1.410 1.00 0.00 C ATOM 138 CD1 ILE A 9 10.390 -2.095 3.140 1.00 0.00 C ATOM 0 H ILE A 9 7.562 -4.909 0.106 1.00 0.00 H new ATOM 0 HA ILE A 9 8.656 -3.982 2.627 1.00 0.00 H new ATOM 0 HB ILE A 9 8.918 -2.546 0.031 1.00 0.00 H new ATOM 0 HG12 ILE A 9 10.850 -3.242 1.400 1.00 0.00 H new ATOM 0 HG13 ILE A 9 10.810 -1.511 1.131 1.00 0.00 H new ATOM 0 HG21 ILE A 9 8.593 -0.318 0.994 1.00 0.00 H new ATOM 0 HG22 ILE A 9 7.087 -1.266 0.959 1.00 0.00 H new ATOM 0 HG23 ILE A 9 7.974 -1.061 2.488 1.00 0.00 H new ATOM 0 HD11 ILE A 9 11.436 -2.025 3.440 1.00 0.00 H new ATOM 0 HD12 ILE A 9 9.877 -1.167 3.392 1.00 0.00 H new ATOM 0 HD13 ILE A 9 9.917 -2.925 3.665 1.00 0.00 H new ATOM 150 N LEU A 10 5.939 -3.450 0.888 1.00 0.00 N ATOM 151 CA LEU A 10 4.510 -3.209 0.984 1.00 0.00 C ATOM 152 C LEU A 10 3.783 -3.778 -0.222 1.00 0.00 C ATOM 153 O LEU A 10 2.708 -4.367 -0.102 1.00 0.00 O ATOM 154 CB LEU A 10 4.252 -1.712 1.098 1.00 0.00 C ATOM 155 CG LEU A 10 2.840 -1.270 0.731 1.00 0.00 C ATOM 156 CD1 LEU A 10 2.223 -0.481 1.870 1.00 0.00 C ATOM 157 CD2 LEU A 10 2.866 -0.455 -0.550 1.00 0.00 C ATOM 0 H LEU A 10 6.271 -3.631 -0.059 1.00 0.00 H new ATOM 0 HA LEU A 10 4.129 -3.710 1.874 1.00 0.00 H new ATOM 0 HB2 LEU A 10 4.459 -1.400 2.122 1.00 0.00 H new ATOM 0 HB3 LEU A 10 4.959 -1.187 0.456 1.00 0.00 H new ATOM 0 HG LEU A 10 2.223 -2.152 0.561 1.00 0.00 H new ATOM 0 HD11 LEU A 10 1.215 -0.172 1.594 1.00 0.00 H new ATOM 0 HD12 LEU A 10 2.180 -1.105 2.763 1.00 0.00 H new ATOM 0 HD13 LEU A 10 2.830 0.401 2.073 1.00 0.00 H new ATOM 0 HD21 LEU A 10 1.853 -0.144 -0.804 1.00 0.00 H new ATOM 0 HD22 LEU A 10 3.491 0.426 -0.408 1.00 0.00 H new ATOM 0 HD23 LEU A 10 3.273 -1.062 -1.359 1.00 0.00 H new ATOM 169 N GLY A 11 4.387 -3.593 -1.377 1.00 0.00 N ATOM 170 CA GLY A 11 3.807 -4.080 -2.612 1.00 0.00 C ATOM 171 C GLY A 11 2.687 -3.189 -3.106 1.00 0.00 C ATOM 172 O GLY A 11 2.878 -2.391 -4.024 1.00 0.00 O ATOM 0 H GLY A 11 5.278 -3.110 -1.487 1.00 0.00 H new ATOM 0 HA2 GLY A 11 4.582 -4.144 -3.376 1.00 0.00 H new ATOM 0 HA3 GLY A 11 3.426 -5.090 -2.459 1.00 0.00 H new ATOM 176 N ARG A 12 1.515 -3.327 -2.495 1.00 0.00 N ATOM 177 CA ARG A 12 0.358 -2.525 -2.873 1.00 0.00 C ATOM 178 C ARG A 12 -0.774 -2.699 -1.861 1.00 0.00 C ATOM 179 O ARG A 12 -1.943 -2.474 -2.174 1.00 0.00 O ATOM 180 CB ARG A 12 -0.121 -2.917 -4.274 1.00 0.00 C ATOM 181 CG ARG A 12 -1.066 -1.907 -4.905 1.00 0.00 C ATOM 182 CD ARG A 12 -1.482 -2.330 -6.304 1.00 0.00 C ATOM 183 NE ARG A 12 -0.337 -2.447 -7.203 1.00 0.00 N ATOM 184 CZ ARG A 12 -0.446 -2.635 -8.515 1.00 0.00 C ATOM 185 NH1 ARG A 12 -1.642 -2.724 -9.079 1.00 0.00 N ATOM 186 NH2 ARG A 12 0.644 -2.731 -9.264 1.00 0.00 N ATOM 0 H ARG A 12 1.342 -3.986 -1.736 1.00 0.00 H new ATOM 0 HA ARG A 12 0.654 -1.476 -2.881 1.00 0.00 H new ATOM 0 HB2 ARG A 12 0.746 -3.043 -4.922 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -0.621 -3.884 -4.219 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -1.952 -1.796 -4.279 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -0.581 -0.932 -4.948 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -2.003 -3.286 -6.254 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -2.187 -1.604 -6.708 1.00 0.00 H new ATOM 0 HE ARG A 12 0.599 -2.381 -6.802 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -2.483 -2.648 -8.506 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -1.722 -2.868 -10.086 1.00 0.00 H new ATOM 0 HH21 ARG A 12 1.566 -2.661 -8.834 1.00 0.00 H new ATOM 0 HH22 ARG A 12 0.560 -2.875 -10.270 1.00 0.00 H new ATOM 200 N VAL A 13 -0.418 -3.094 -0.642 1.00 0.00 N ATOM 201 CA VAL A 13 -1.402 -3.300 0.414 1.00 0.00 C ATOM 202 C VAL A 13 -1.874 -1.972 0.998 1.00 0.00 C ATOM 203 O VAL A 13 -1.341 -0.913 0.666 1.00 0.00 O ATOM 204 CB VAL A 13 -0.835 -4.176 1.547 1.00 0.00 C ATOM 205 CG1 VAL A 13 -0.452 -5.550 1.018 1.00 0.00 C ATOM 206 CG2 VAL A 13 0.359 -3.498 2.203 1.00 0.00 C ATOM 0 H VAL A 13 0.545 -3.278 -0.362 1.00 0.00 H new ATOM 0 HA VAL A 13 -2.250 -3.812 -0.041 1.00 0.00 H new ATOM 0 HB VAL A 13 -1.610 -4.305 2.303 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -0.053 -6.155 1.832 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -1.333 -6.038 0.601 1.00 0.00 H new ATOM 0 HG13 VAL A 13 0.305 -5.443 0.241 1.00 0.00 H new ATOM 0 HG21 VAL A 13 0.745 -4.133 3.001 1.00 0.00 H new ATOM 0 HG22 VAL A 13 1.139 -3.335 1.459 1.00 0.00 H new ATOM 0 HG23 VAL A 13 0.050 -2.540 2.620 1.00 0.00 H new ATOM 216 N ASN A 14 -2.875 -2.038 1.870 1.00 0.00 N ATOM 217 CA ASN A 14 -3.420 -0.843 2.504 1.00 0.00 C ATOM 218 C ASN A 14 -2.901 -0.700 3.931 1.00 0.00 C ATOM 219 O ASN A 14 -2.090 -1.505 4.391 1.00 0.00 O ATOM 220 CB ASN A 14 -4.949 -0.895 2.508 1.00 0.00 C ATOM 221 CG ASN A 14 -5.485 -2.094 3.263 1.00 0.00 C ATOM 222 OD1 ASN A 14 -5.724 -2.026 4.469 1.00 0.00 O ATOM 223 ND2 ASN A 14 -5.679 -3.201 2.556 1.00 0.00 N ATOM 0 H ASN A 14 -3.326 -2.908 2.154 1.00 0.00 H new ATOM 0 HA ASN A 14 -3.094 0.024 1.929 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -5.340 0.018 2.957 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -5.311 -0.925 1.480 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -6.040 -4.040 3.011 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -5.467 -3.213 1.558 1.00 0.00 H new ATOM 230 N LYS A 15 -3.375 0.328 4.628 1.00 0.00 N ATOM 231 CA LYS A 15 -2.959 0.577 6.004 1.00 0.00 C ATOM 232 C LYS A 15 -4.146 0.992 6.867 1.00 0.00 C ATOM 233 O LYS A 15 -5.266 1.129 6.376 1.00 0.00 O ATOM 234 CB LYS A 15 -1.876 1.660 6.050 1.00 0.00 C ATOM 235 CG LYS A 15 -2.339 3.022 5.551 1.00 0.00 C ATOM 236 CD LYS A 15 -2.406 3.073 4.033 1.00 0.00 C ATOM 237 CE LYS A 15 -2.832 4.445 3.538 1.00 0.00 C ATOM 238 NZ LYS A 15 -4.188 4.816 4.026 1.00 0.00 N ATOM 0 H LYS A 15 -4.048 1.002 4.263 1.00 0.00 H new ATOM 0 HA LYS A 15 -2.549 -0.351 6.403 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -1.522 1.762 7.076 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -1.026 1.335 5.450 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -3.321 3.247 5.966 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.657 3.792 5.911 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -1.430 2.822 3.616 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -3.109 2.321 3.674 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -2.110 5.191 3.871 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -2.823 4.456 2.448 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -4.809 5.008 3.214 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -4.582 4.033 4.586 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.122 5.667 4.620 1.00 0.00 H new ATOM 252 N HIS A 16 -3.891 1.190 8.157 1.00 0.00 N ATOM 253 CA HIS A 16 -4.937 1.589 9.092 1.00 0.00 C ATOM 254 C HIS A 16 -5.438 2.995 8.781 1.00 0.00 C ATOM 255 O HIS A 16 -6.587 3.179 8.377 1.00 0.00 O ATOM 256 CB HIS A 16 -4.415 1.527 10.528 1.00 0.00 C ATOM 257 CG HIS A 16 -3.964 0.161 10.943 1.00 0.00 C ATOM 258 ND1 HIS A 16 -2.636 -0.209 11.001 1.00 0.00 N ATOM 259 CD2 HIS A 16 -4.672 -0.929 11.323 1.00 0.00 C ATOM 260 CE1 HIS A 16 -2.548 -1.466 11.398 1.00 0.00 C ATOM 261 NE2 HIS A 16 -3.769 -1.924 11.600 1.00 0.00 N ATOM 0 H HIS A 16 -2.969 1.081 8.578 1.00 0.00 H new ATOM 0 HA HIS A 16 -5.770 0.895 8.985 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -3.583 2.223 10.634 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -5.200 1.863 11.206 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -5.747 -1.002 11.395 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -1.633 -2.024 11.534 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -4.004 -2.866 11.912 1.00 0.00 H new ATOM 270 N SER A 17 -4.569 3.985 8.972 1.00 0.00 N ATOM 271 CA SER A 17 -4.920 5.378 8.713 1.00 0.00 C ATOM 272 C SER A 17 -6.127 5.801 9.544 1.00 0.00 C ATOM 273 O SER A 17 -6.826 6.755 9.200 1.00 0.00 O ATOM 274 CB SER A 17 -5.208 5.584 7.223 1.00 0.00 C ATOM 275 OG SER A 17 -5.470 6.948 6.937 1.00 0.00 O ATOM 0 H SER A 17 -3.615 3.847 9.306 1.00 0.00 H new ATOM 0 HA SER A 17 -4.072 6.000 9.000 1.00 0.00 H new ATOM 0 HB2 SER A 17 -4.356 5.243 6.634 1.00 0.00 H new ATOM 0 HB3 SER A 17 -6.063 4.977 6.927 1.00 0.00 H new ATOM 0 HG SER A 17 -6.112 7.301 7.588 1.00 0.00 H new ATOM 281 N THR A 18 -6.362 5.089 10.642 1.00 0.00 N ATOM 282 CA THR A 18 -7.482 5.393 11.526 1.00 0.00 C ATOM 283 C THR A 18 -7.389 6.821 12.053 1.00 0.00 C ATOM 284 O THR A 18 -8.368 7.377 12.551 1.00 0.00 O ATOM 285 CB THR A 18 -7.538 4.420 12.719 1.00 0.00 C ATOM 286 OG1 THR A 18 -8.627 4.765 13.584 1.00 0.00 O ATOM 287 CG2 THR A 18 -6.235 4.447 13.502 1.00 0.00 C ATOM 0 H THR A 18 -5.792 4.298 10.941 1.00 0.00 H new ATOM 0 HA THR A 18 -8.392 5.282 10.936 1.00 0.00 H new ATOM 0 HB THR A 18 -7.689 3.413 12.330 1.00 0.00 H new ATOM 0 HG1 THR A 18 -8.911 5.685 13.402 1.00 0.00 H new ATOM 0 HG21 THR A 18 -6.299 3.752 14.339 1.00 0.00 H new ATOM 0 HG22 THR A 18 -5.412 4.154 12.850 1.00 0.00 H new ATOM 0 HG23 THR A 18 -6.058 5.454 13.879 1.00 0.00 H new ATOM 295 N SER A 19 -6.201 7.409 11.938 1.00 0.00 N ATOM 296 CA SER A 19 -5.971 8.772 12.396 1.00 0.00 C ATOM 297 C SER A 19 -6.808 9.765 11.597 1.00 0.00 C ATOM 298 O SER A 19 -6.709 9.830 10.371 1.00 0.00 O ATOM 299 CB SER A 19 -4.487 9.124 12.275 1.00 0.00 C ATOM 300 OG SER A 19 -4.251 10.477 12.623 1.00 0.00 O ATOM 0 H SER A 19 -5.382 6.959 11.530 1.00 0.00 H new ATOM 0 HA SER A 19 -6.271 8.834 13.442 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.902 8.472 12.923 1.00 0.00 H new ATOM 0 HB3 SER A 19 -4.150 8.944 11.254 1.00 0.00 H new ATOM 0 HG SER A 19 -3.295 10.675 12.538 1.00 0.00 H new ATOM 306 N ILE A 20 -7.632 10.537 12.299 1.00 0.00 N ATOM 307 CA ILE A 20 -8.488 11.526 11.655 1.00 0.00 C ATOM 308 C ILE A 20 -8.483 12.841 12.429 1.00 0.00 C ATOM 309 O ILE A 20 -8.481 12.849 13.660 1.00 0.00 O ATOM 310 CB ILE A 20 -9.938 11.015 11.526 1.00 0.00 C ATOM 311 CG1 ILE A 20 -10.815 12.054 10.821 1.00 0.00 C ATOM 312 CG2 ILE A 20 -10.507 10.678 12.896 1.00 0.00 C ATOM 313 CD1 ILE A 20 -10.410 12.319 9.386 1.00 0.00 C ATOM 0 H ILE A 20 -7.725 10.496 13.314 1.00 0.00 H new ATOM 0 HA ILE A 20 -8.085 11.696 10.657 1.00 0.00 H new ATOM 0 HB ILE A 20 -9.930 10.107 10.923 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -11.851 11.715 10.840 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -10.775 12.989 11.379 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -11.530 10.319 12.787 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -9.899 9.903 13.362 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -10.500 11.570 13.522 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -11.076 13.065 8.952 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -9.385 12.688 9.360 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -10.478 11.395 8.812 1.00 0.00 H new ATOM 325 N GLY A 21 -8.477 13.952 11.697 1.00 0.00 N ATOM 326 CA GLY A 21 -8.473 15.258 12.330 1.00 0.00 C ATOM 327 C GLY A 21 -8.975 16.351 11.408 1.00 0.00 C ATOM 328 O GLY A 21 -8.813 17.536 11.694 1.00 0.00 O ATOM 0 H GLY A 21 -8.475 13.970 10.677 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -9.096 15.227 13.224 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -7.461 15.498 12.655 1.00 0.00 H new ATOM 332 N LYS A 22 -9.586 15.950 10.297 1.00 0.00 N ATOM 333 CA LYS A 22 -10.115 16.902 9.327 1.00 0.00 C ATOM 334 C LYS A 22 -11.560 17.264 9.654 1.00 0.00 C ATOM 335 O LYS A 22 -12.470 16.538 9.199 1.00 0.00 O ATOM 336 CB LYS A 22 -10.026 16.323 7.913 1.00 0.00 C ATOM 337 CG LYS A 22 -10.524 17.269 6.830 1.00 0.00 C ATOM 338 CD LYS A 22 -9.665 18.523 6.736 1.00 0.00 C ATOM 339 CE LYS A 22 -8.255 18.202 6.266 1.00 0.00 C ATOM 340 NZ LYS A 22 -7.413 19.426 6.161 1.00 0.00 N ATOM 341 OXT LYS A 22 -11.771 18.271 10.363 1.00 0.00 O ATOM 0 H LYS A 22 -9.727 14.971 10.046 1.00 0.00 H new ATOM 0 HA LYS A 22 -9.513 17.809 9.378 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -8.990 16.059 7.703 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -10.605 15.400 7.871 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -10.522 16.754 5.869 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -11.556 17.550 7.039 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -10.127 19.230 6.047 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -9.622 19.009 7.711 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -7.792 17.501 6.960 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -8.299 17.707 5.296 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -6.460 19.165 5.838 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -7.841 20.085 5.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -7.349 19.884 7.092 1.00 0.00 H new TER 355 LYS A 22