USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=7 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 143:sc= -0.168 (180deg=-0.714) USER MOD Single : A 2 ASN : amide:sc= -1.36! K(o=-1.4!,f=-0.71) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 26:sc= 0.01 USER MOD Single : A 8 THR OG1 : rot -79:sc= 0.138 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -3.16! K(o=-3.2!,f=-0.18) USER MOD Single : A 16 HIS : no HD1:sc= -0.0654 K(o=-0.065,f=-0.83) 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 1.927 0.625 10.419 1.00 0.00 C HETATM 2 O ACE A 0 1.076 0.679 9.529 1.00 0.00 O HETATM 3 CH3 ACE A 0 1.673 -0.149 11.683 1.00 0.00 C HETATM 0 H1 ACE A 0 2.424 -0.932 11.787 1.00 0.00 H new HETATM 0 H2 ACE A 0 1.729 0.523 12.539 1.00 0.00 H new HETATM 0 H3 ACE A 0 0.682 -0.600 11.641 1.00 0.00 H new ATOM 7 N MET A 1 3.106 1.232 10.330 1.00 0.00 N ATOM 8 CA MET A 1 3.478 2.015 9.157 1.00 0.00 C ATOM 9 C MET A 1 4.288 1.174 8.174 1.00 0.00 C ATOM 10 O MET A 1 5.453 0.865 8.422 1.00 0.00 O ATOM 11 CB MET A 1 4.282 3.249 9.569 1.00 0.00 C ATOM 12 CG MET A 1 3.462 4.304 10.297 1.00 0.00 C ATOM 13 SD MET A 1 2.854 3.738 11.897 1.00 0.00 S ATOM 14 CE MET A 1 4.394 3.420 12.754 1.00 0.00 C ATOM 0 H MET A 1 3.821 1.197 11.057 1.00 0.00 H new ATOM 0 HA MET A 1 2.560 2.337 8.665 1.00 0.00 H new ATOM 0 HB2 MET A 1 5.106 2.936 10.211 1.00 0.00 H new ATOM 0 HB3 MET A 1 4.724 3.697 8.679 1.00 0.00 H new ATOM 0 HG2 MET A 1 4.072 5.196 10.440 1.00 0.00 H new ATOM 0 HG3 MET A 1 2.616 4.593 9.674 1.00 0.00 H new ATOM 0 HE1 MET A 1 4.293 3.704 13.802 1.00 0.00 H new ATOM 0 HE2 MET A 1 4.635 2.359 12.687 1.00 0.00 H new ATOM 0 HE3 MET A 1 5.193 4.003 12.296 1.00 0.00 H new ATOM 24 N ASN A 2 3.663 0.806 7.060 1.00 0.00 N ATOM 25 CA ASN A 2 4.328 0.005 6.039 1.00 0.00 C ATOM 26 C ASN A 2 4.404 0.764 4.725 1.00 0.00 C ATOM 27 O ASN A 2 5.008 0.287 3.764 1.00 0.00 O ATOM 28 CB ASN A 2 3.580 -1.306 5.804 1.00 0.00 C ATOM 29 CG ASN A 2 2.414 -1.140 4.842 1.00 0.00 C ATOM 30 OD1 ASN A 2 1.257 -1.074 5.259 1.00 0.00 O ATOM 31 ND2 ASN A 2 2.716 -1.053 3.546 1.00 0.00 N ATOM 0 H ASN A 2 2.697 1.050 6.842 1.00 0.00 H new ATOM 0 HA ASN A 2 5.335 -0.209 6.397 1.00 0.00 H new ATOM 0 HB2 ASN A 2 4.271 -2.050 5.409 1.00 0.00 H new ATOM 0 HB3 ASN A 2 3.211 -1.687 6.756 1.00 0.00 H new ATOM 0 HD21 ASN A 2 1.975 -0.927 2.857 1.00 0.00 H new ATOM 0 HD22 ASN A 2 3.688 -1.113 3.244 1.00 0.00 H new ATOM 38 N TRP A 3 3.783 1.940 4.692 1.00 0.00 N ATOM 39 CA TRP A 3 3.750 2.754 3.489 1.00 0.00 C ATOM 40 C TRP A 3 5.036 2.622 2.695 1.00 0.00 C ATOM 41 O TRP A 3 5.049 1.968 1.652 1.00 0.00 O ATOM 42 CB TRP A 3 3.461 4.217 3.833 1.00 0.00 C ATOM 43 CG TRP A 3 4.365 4.811 4.868 1.00 0.00 C ATOM 44 CD1 TRP A 3 4.293 4.658 6.217 1.00 0.00 C ATOM 45 CD2 TRP A 3 5.475 5.666 4.623 1.00 0.00 C ATOM 46 NE1 TRP A 3 5.286 5.385 6.829 1.00 0.00 N ATOM 47 CE2 TRP A 3 6.028 6.013 5.864 1.00 0.00 C ATOM 48 CE3 TRP A 3 6.045 6.168 3.464 1.00 0.00 C ATOM 49 CZ2 TRP A 3 7.133 6.851 5.974 1.00 0.00 C ATOM 50 CZ3 TRP A 3 7.144 6.998 3.565 1.00 0.00 C ATOM 51 CH2 TRP A 3 7.678 7.336 4.815 1.00 0.00 C ATOM 0 H TRP A 3 3.295 2.348 5.490 1.00 0.00 H new ATOM 0 HA TRP A 3 2.939 2.387 2.859 1.00 0.00 H new ATOM 0 HB2 TRP A 3 3.536 4.811 2.922 1.00 0.00 H new ATOM 0 HB3 TRP A 3 2.431 4.297 4.182 1.00 0.00 H new ATOM 0 HD1 TRP A 3 3.562 4.053 6.733 1.00 0.00 H new ATOM 0 HE1 TRP A 3 5.444 5.447 7.835 1.00 0.00 H new ATOM 0 HE3 TRP A 3 5.636 5.914 2.497 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 7.546 7.110 6.938 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 7.598 7.392 2.668 1.00 0.00 H new ATOM 0 HH2 TRP A 3 8.535 7.991 4.866 1.00 0.00 H new ATOM 62 N THR A 4 6.117 3.196 3.219 1.00 0.00 N ATOM 63 CA THR A 4 7.415 3.174 2.560 1.00 0.00 C ATOM 64 C THR A 4 7.257 3.013 1.047 1.00 0.00 C ATOM 65 O THR A 4 8.027 2.305 0.398 1.00 0.00 O ATOM 66 CB THR A 4 8.302 2.041 3.110 1.00 0.00 C ATOM 67 OG1 THR A 4 8.204 2.001 4.539 1.00 0.00 O ATOM 68 CG2 THR A 4 9.758 2.243 2.710 1.00 0.00 C ATOM 0 H THR A 4 6.115 3.689 4.112 1.00 0.00 H new ATOM 0 HA THR A 4 7.899 4.128 2.767 1.00 0.00 H new ATOM 0 HB THR A 4 7.953 1.099 2.687 1.00 0.00 H new ATOM 0 HG1 THR A 4 8.768 1.278 4.885 1.00 0.00 H new ATOM 0 HG21 THR A 4 10.362 1.429 3.111 1.00 0.00 H new ATOM 0 HG22 THR A 4 9.839 2.253 1.623 1.00 0.00 H new ATOM 0 HG23 THR A 4 10.117 3.192 3.109 1.00 0.00 H new ATOM 76 N GLY A 5 6.249 3.685 0.492 1.00 0.00 N ATOM 77 CA GLY A 5 5.985 3.584 -0.928 1.00 0.00 C ATOM 78 C GLY A 5 4.955 4.587 -1.417 1.00 0.00 C ATOM 79 O GLY A 5 4.255 4.334 -2.395 1.00 0.00 O ATOM 0 H GLY A 5 5.613 4.296 1.004 1.00 0.00 H new ATOM 0 HA2 GLY A 5 6.916 3.732 -1.476 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.638 2.576 -1.156 1.00 0.00 H new ATOM 83 N LEU A 6 4.852 5.721 -0.733 1.00 0.00 N ATOM 84 CA LEU A 6 3.896 6.762 -1.117 1.00 0.00 C ATOM 85 C LEU A 6 4.596 8.006 -1.652 1.00 0.00 C ATOM 86 O LEU A 6 4.049 9.109 -1.608 1.00 0.00 O ATOM 87 CB LEU A 6 3.033 7.143 0.072 1.00 0.00 C ATOM 88 CG LEU A 6 3.791 7.306 1.391 1.00 0.00 C ATOM 89 CD1 LEU A 6 4.609 8.588 1.403 1.00 0.00 C ATOM 90 CD2 LEU A 6 2.835 7.278 2.567 1.00 0.00 C ATOM 0 H LEU A 6 5.415 5.946 0.088 1.00 0.00 H new ATOM 0 HA LEU A 6 3.273 6.354 -1.913 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.521 8.078 -0.154 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.264 6.382 0.203 1.00 0.00 H new ATOM 0 HG LEU A 6 4.479 6.466 1.483 1.00 0.00 H new ATOM 0 HD11 LEU A 6 5.136 8.675 2.353 1.00 0.00 H new ATOM 0 HD12 LEU A 6 5.332 8.566 0.588 1.00 0.00 H new ATOM 0 HD13 LEU A 6 3.946 9.444 1.276 1.00 0.00 H new ATOM 0 HD21 LEU A 6 3.396 7.396 3.494 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.117 8.092 2.471 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.304 6.326 2.582 1.00 0.00 H new ATOM 102 N TYR A 7 5.796 7.817 -2.165 1.00 0.00 N ATOM 103 CA TYR A 7 6.581 8.910 -2.720 1.00 0.00 C ATOM 104 C TYR A 7 7.107 8.560 -4.108 1.00 0.00 C ATOM 105 O TYR A 7 7.128 9.403 -5.005 1.00 0.00 O ATOM 106 CB TYR A 7 7.746 9.255 -1.791 1.00 0.00 C ATOM 107 CG TYR A 7 8.472 8.039 -1.277 1.00 0.00 C ATOM 108 CD1 TYR A 7 7.790 7.082 -0.554 1.00 0.00 C ATOM 109 CD2 TYR A 7 9.823 7.838 -1.524 1.00 0.00 C ATOM 110 CE1 TYR A 7 8.413 5.961 -0.089 1.00 0.00 C ATOM 111 CE2 TYR A 7 10.469 6.708 -1.055 1.00 0.00 C ATOM 112 CZ TYR A 7 9.756 5.769 -0.336 1.00 0.00 C ATOM 113 OH TYR A 7 10.385 4.639 0.132 1.00 0.00 O ATOM 0 H TYR A 7 6.255 6.907 -2.210 1.00 0.00 H new ATOM 0 HA TYR A 7 5.928 9.778 -2.810 1.00 0.00 H new ATOM 0 HB2 TYR A 7 8.451 9.893 -2.324 1.00 0.00 H new ATOM 0 HB3 TYR A 7 7.370 9.831 -0.945 1.00 0.00 H new ATOM 0 HD1 TYR A 7 6.739 7.224 -0.352 1.00 0.00 H new ATOM 0 HD2 TYR A 7 10.377 8.573 -2.089 1.00 0.00 H new ATOM 0 HE1 TYR A 7 7.855 5.225 0.472 1.00 0.00 H new ATOM 0 HE2 TYR A 7 11.521 6.562 -1.249 1.00 0.00 H new ATOM 0 HH TYR A 7 9.729 3.918 0.234 1.00 0.00 H new ATOM 123 N THR A 8 7.527 7.311 -4.277 1.00 0.00 N ATOM 124 CA THR A 8 8.052 6.847 -5.555 1.00 0.00 C ATOM 125 C THR A 8 7.556 5.443 -5.870 1.00 0.00 C ATOM 126 O THR A 8 8.030 4.801 -6.806 1.00 0.00 O ATOM 127 CB THR A 8 9.591 6.839 -5.560 1.00 0.00 C ATOM 128 OG1 THR A 8 10.074 5.969 -4.531 1.00 0.00 O ATOM 129 CG2 THR A 8 10.143 8.241 -5.347 1.00 0.00 C ATOM 0 H THR A 8 7.514 6.602 -3.544 1.00 0.00 H new ATOM 0 HA THR A 8 7.694 7.542 -6.315 1.00 0.00 H new ATOM 0 HB THR A 8 9.929 6.480 -6.532 1.00 0.00 H new ATOM 0 HG1 THR A 8 10.032 6.430 -3.667 1.00 0.00 H new ATOM 0 HG21 THR A 8 11.232 8.208 -5.355 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.794 8.895 -6.146 1.00 0.00 H new ATOM 0 HG23 THR A 8 9.798 8.626 -4.387 1.00 0.00 H new ATOM 137 N LEU A 9 6.596 4.979 -5.083 1.00 0.00 N ATOM 138 CA LEU A 9 6.035 3.646 -5.264 1.00 0.00 C ATOM 139 C LEU A 9 4.531 3.646 -5.007 1.00 0.00 C ATOM 140 O LEU A 9 3.937 2.600 -4.747 1.00 0.00 O ATOM 141 CB LEU A 9 6.726 2.654 -4.331 1.00 0.00 C ATOM 142 CG LEU A 9 8.238 2.531 -4.527 1.00 0.00 C ATOM 143 CD1 LEU A 9 8.849 1.708 -3.408 1.00 0.00 C ATOM 144 CD2 LEU A 9 8.557 1.913 -5.879 1.00 0.00 C ATOM 0 H LEU A 9 6.188 5.506 -4.311 1.00 0.00 H new ATOM 0 HA LEU A 9 6.205 3.343 -6.297 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.531 2.951 -3.300 1.00 0.00 H new ATOM 0 HB3 LEU A 9 6.275 1.672 -4.471 1.00 0.00 H new ATOM 0 HG LEU A 9 8.671 3.531 -4.500 1.00 0.00 H new ATOM 0 HD11 LEU A 9 9.925 1.629 -3.561 1.00 0.00 H new ATOM 0 HD12 LEU A 9 8.653 2.192 -2.451 1.00 0.00 H new ATOM 0 HD13 LEU A 9 8.408 0.711 -3.407 1.00 0.00 H new ATOM 0 HD21 LEU A 9 9.638 1.835 -5.997 1.00 0.00 H new ATOM 0 HD22 LEU A 9 8.113 0.919 -5.939 1.00 0.00 H new ATOM 0 HD23 LEU A 9 8.150 2.541 -6.671 1.00 0.00 H new ATOM 156 N LEU A 10 3.932 4.831 -5.067 1.00 0.00 N ATOM 157 CA LEU A 10 2.495 5.002 -4.846 1.00 0.00 C ATOM 158 C LEU A 10 1.695 3.855 -5.459 1.00 0.00 C ATOM 159 O LEU A 10 1.253 2.949 -4.754 1.00 0.00 O ATOM 160 CB LEU A 10 2.019 6.336 -5.435 1.00 0.00 C ATOM 161 CG LEU A 10 3.125 7.353 -5.738 1.00 0.00 C ATOM 162 CD1 LEU A 10 2.535 8.607 -6.366 1.00 0.00 C ATOM 163 CD2 LEU A 10 3.899 7.701 -4.478 1.00 0.00 C ATOM 0 H LEU A 10 4.426 5.700 -5.270 1.00 0.00 H new ATOM 0 HA LEU A 10 2.326 5.000 -3.769 1.00 0.00 H new ATOM 0 HB2 LEU A 10 1.473 6.133 -6.356 1.00 0.00 H new ATOM 0 HB3 LEU A 10 1.313 6.789 -4.740 1.00 0.00 H new ATOM 0 HG LEU A 10 3.818 6.902 -6.448 1.00 0.00 H new ATOM 0 HD11 LEU A 10 3.333 9.319 -6.575 1.00 0.00 H new ATOM 0 HD12 LEU A 10 2.030 8.345 -7.296 1.00 0.00 H new ATOM 0 HD13 LEU A 10 1.819 9.056 -5.678 1.00 0.00 H new ATOM 0 HD21 LEU A 10 4.678 8.424 -4.718 1.00 0.00 H new ATOM 0 HD22 LEU A 10 3.220 8.130 -3.741 1.00 0.00 H new ATOM 0 HD23 LEU A 10 4.354 6.799 -4.070 1.00 0.00 H new ATOM 175 N SER A 11 1.514 3.901 -6.776 1.00 0.00 N ATOM 176 CA SER A 11 0.773 2.861 -7.479 1.00 0.00 C ATOM 177 C SER A 11 1.555 1.554 -7.471 1.00 0.00 C ATOM 178 O SER A 11 1.056 0.512 -7.898 1.00 0.00 O ATOM 179 CB SER A 11 0.486 3.292 -8.919 1.00 0.00 C ATOM 180 OG SER A 11 1.687 3.538 -9.628 1.00 0.00 O ATOM 0 H SER A 11 1.870 4.646 -7.376 1.00 0.00 H new ATOM 0 HA SER A 11 -0.175 2.705 -6.964 1.00 0.00 H new ATOM 0 HB2 SER A 11 -0.087 2.516 -9.427 1.00 0.00 H new ATOM 0 HB3 SER A 11 -0.129 4.192 -8.917 1.00 0.00 H new ATOM 0 HG SER A 11 1.475 3.810 -10.545 1.00 0.00 H new ATOM 186 N ARG A 12 2.787 1.624 -6.981 1.00 0.00 N ATOM 187 CA ARG A 12 3.657 0.458 -6.905 1.00 0.00 C ATOM 188 C ARG A 12 3.571 -0.191 -5.529 1.00 0.00 C ATOM 189 O ARG A 12 4.343 -1.093 -5.204 1.00 0.00 O ATOM 190 CB ARG A 12 5.100 0.871 -7.199 1.00 0.00 C ATOM 191 CG ARG A 12 5.297 1.448 -8.592 1.00 0.00 C ATOM 192 CD ARG A 12 6.723 1.932 -8.799 1.00 0.00 C ATOM 193 NE ARG A 12 7.688 0.839 -8.730 1.00 0.00 N ATOM 194 CZ ARG A 12 8.966 0.962 -9.075 1.00 0.00 C ATOM 195 NH1 ARG A 12 9.431 2.125 -9.513 1.00 0.00 N ATOM 196 NH2 ARG A 12 9.783 -0.080 -8.982 1.00 0.00 N ATOM 0 H ARG A 12 3.208 2.483 -6.628 1.00 0.00 H new ATOM 0 HA ARG A 12 3.330 -0.269 -7.648 1.00 0.00 H new ATOM 0 HB2 ARG A 12 5.415 1.609 -6.461 1.00 0.00 H new ATOM 0 HB3 ARG A 12 5.749 0.003 -7.079 1.00 0.00 H new ATOM 0 HG2 ARG A 12 5.057 0.690 -9.338 1.00 0.00 H new ATOM 0 HG3 ARG A 12 4.605 2.276 -8.745 1.00 0.00 H new ATOM 0 HD2 ARG A 12 6.802 2.424 -9.768 1.00 0.00 H new ATOM 0 HD3 ARG A 12 6.966 2.678 -8.042 1.00 0.00 H new ATOM 0 HE ARG A 12 7.364 -0.070 -8.399 1.00 0.00 H new ATOM 0 HH11 ARG A 12 8.807 2.929 -9.586 1.00 0.00 H new ATOM 0 HH12 ARG A 12 10.412 2.215 -9.777 1.00 0.00 H new ATOM 0 HH21 ARG A 12 9.430 -0.976 -8.646 1.00 0.00 H new ATOM 0 HH22 ARG A 12 10.763 0.015 -9.247 1.00 0.00 H new ATOM 210 N VAL A 13 2.619 0.276 -4.731 1.00 0.00 N ATOM 211 CA VAL A 13 2.415 -0.236 -3.385 1.00 0.00 C ATOM 212 C VAL A 13 0.936 -0.233 -3.024 1.00 0.00 C ATOM 213 O VAL A 13 0.375 0.809 -2.687 1.00 0.00 O ATOM 214 CB VAL A 13 3.185 0.606 -2.349 1.00 0.00 C ATOM 215 CG1 VAL A 13 2.854 0.163 -0.935 1.00 0.00 C ATOM 216 CG2 VAL A 13 4.680 0.523 -2.603 1.00 0.00 C ATOM 0 H VAL A 13 1.970 1.017 -4.998 1.00 0.00 H new ATOM 0 HA VAL A 13 2.792 -1.259 -3.367 1.00 0.00 H new ATOM 0 HB VAL A 13 2.874 1.645 -2.456 1.00 0.00 H new ATOM 0 HG11 VAL A 13 3.410 0.773 -0.223 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.785 0.282 -0.757 1.00 0.00 H new ATOM 0 HG13 VAL A 13 3.129 -0.884 -0.808 1.00 0.00 H new ATOM 0 HG21 VAL A 13 5.209 1.123 -1.863 1.00 0.00 H new ATOM 0 HG22 VAL A 13 5.005 -0.515 -2.528 1.00 0.00 H new ATOM 0 HG23 VAL A 13 4.901 0.901 -3.601 1.00 0.00 H new ATOM 226 N ASN A 14 0.308 -1.400 -3.111 1.00 0.00 N ATOM 227 CA ASN A 14 -1.107 -1.531 -2.783 1.00 0.00 C ATOM 228 C ASN A 14 -1.390 -0.949 -1.404 1.00 0.00 C ATOM 229 O ASN A 14 -1.197 -1.614 -0.385 1.00 0.00 O ATOM 230 CB ASN A 14 -1.535 -3.001 -2.829 1.00 0.00 C ATOM 231 CG ASN A 14 -1.561 -3.562 -4.240 1.00 0.00 C ATOM 232 OD1 ASN A 14 -2.360 -4.445 -4.551 1.00 0.00 O ATOM 233 ND2 ASN A 14 -0.684 -3.058 -5.102 1.00 0.00 N ATOM 0 H ASN A 14 0.755 -2.268 -3.405 1.00 0.00 H new ATOM 0 HA ASN A 14 -1.682 -0.975 -3.524 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.852 -3.593 -2.220 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -2.525 -3.100 -2.385 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -0.656 -3.403 -6.062 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -0.039 -2.327 -4.804 1.00 0.00 H new ATOM 240 N ARG A 15 -1.841 0.301 -1.378 1.00 0.00 N ATOM 241 CA ARG A 15 -2.141 0.983 -0.125 1.00 0.00 C ATOM 242 C ARG A 15 -3.260 0.272 0.632 1.00 0.00 C ATOM 243 O ARG A 15 -3.747 -0.774 0.204 1.00 0.00 O ATOM 244 CB ARG A 15 -2.535 2.436 -0.392 1.00 0.00 C ATOM 245 CG ARG A 15 -3.781 2.583 -1.249 1.00 0.00 C ATOM 246 CD ARG A 15 -4.125 4.044 -1.490 1.00 0.00 C ATOM 247 NE ARG A 15 -4.362 4.764 -0.242 1.00 0.00 N ATOM 248 CZ ARG A 15 -4.548 6.079 -0.173 1.00 0.00 C ATOM 249 NH1 ARG A 15 -4.526 6.815 -1.276 1.00 0.00 N ATOM 250 NH2 ARG A 15 -4.758 6.659 1.001 1.00 0.00 N ATOM 0 H ARG A 15 -2.007 0.863 -2.213 1.00 0.00 H new ATOM 0 HA ARG A 15 -1.242 0.964 0.491 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.698 2.940 0.561 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -1.705 2.944 -0.883 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -3.627 2.082 -2.205 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -4.620 2.087 -0.761 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -3.312 4.523 -2.036 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -5.012 4.108 -2.120 1.00 0.00 H new ATOM 0 HE ARG A 15 -4.386 4.228 0.626 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -4.366 6.373 -2.181 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -4.669 7.823 -1.219 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -4.777 6.096 1.852 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -4.901 7.668 1.053 1.00 0.00 H new ATOM 264 N HIS A 16 -3.664 0.851 1.759 1.00 0.00 N ATOM 265 CA HIS A 16 -4.726 0.275 2.577 1.00 0.00 C ATOM 266 C HIS A 16 -5.771 1.327 2.932 1.00 0.00 C ATOM 267 O HIS A 16 -5.478 2.522 2.963 1.00 0.00 O ATOM 268 CB HIS A 16 -4.141 -0.331 3.853 1.00 0.00 C ATOM 269 CG HIS A 16 -3.160 -1.433 3.596 1.00 0.00 C ATOM 270 ND1 HIS A 16 -1.888 -1.211 3.113 1.00 0.00 N ATOM 271 CD2 HIS A 16 -3.271 -2.773 3.757 1.00 0.00 C ATOM 272 CE1 HIS A 16 -1.259 -2.366 2.987 1.00 0.00 C ATOM 273 NE2 HIS A 16 -2.076 -3.328 3.372 1.00 0.00 N ATOM 0 H HIS A 16 -3.272 1.718 2.126 1.00 0.00 H new ATOM 0 HA HIS A 16 -5.211 -0.511 1.998 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -3.650 0.455 4.427 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -4.954 -0.715 4.469 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -4.138 -3.305 4.120 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -0.249 -2.500 2.630 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -1.855 -4.324 3.382 1.00 0.00 H new ATOM 282 N SER A 17 -6.992 0.874 3.198 1.00 0.00 N ATOM 283 CA SER A 17 -8.082 1.775 3.551 1.00 0.00 C ATOM 284 C SER A 17 -7.983 2.207 5.010 1.00 0.00 C ATOM 285 O SER A 17 -8.131 1.392 5.921 1.00 0.00 O ATOM 286 CB SER A 17 -9.432 1.100 3.299 1.00 0.00 C ATOM 287 OG SER A 17 -10.506 1.959 3.640 1.00 0.00 O ATOM 0 H SER A 17 -7.251 -0.112 3.176 1.00 0.00 H new ATOM 0 HA SER A 17 -8.003 2.662 2.922 1.00 0.00 H new ATOM 0 HB2 SER A 17 -9.509 0.816 2.250 1.00 0.00 H new ATOM 0 HB3 SER A 17 -9.497 0.182 3.883 1.00 0.00 H new ATOM 0 HG SER A 17 -11.356 1.504 3.468 1.00 0.00 H new ATOM 293 N THR A 18 -7.730 3.495 5.225 1.00 0.00 N ATOM 294 CA THR A 18 -7.611 4.037 6.573 1.00 0.00 C ATOM 295 C THR A 18 -8.580 5.195 6.784 1.00 0.00 C ATOM 296 O THR A 18 -8.401 6.276 6.221 1.00 0.00 O ATOM 297 CB THR A 18 -6.177 4.520 6.860 1.00 0.00 C ATOM 298 OG1 THR A 18 -5.246 3.453 6.637 1.00 0.00 O ATOM 299 CG2 THR A 18 -6.048 5.018 8.293 1.00 0.00 C ATOM 0 H THR A 18 -7.604 4.182 4.482 1.00 0.00 H new ATOM 0 HA THR A 18 -7.857 3.230 7.263 1.00 0.00 H new ATOM 0 HB THR A 18 -5.955 5.345 6.183 1.00 0.00 H new ATOM 0 HG1 THR A 18 -4.337 3.769 6.820 1.00 0.00 H new ATOM 0 HG21 THR A 18 -5.026 5.354 8.471 1.00 0.00 H new ATOM 0 HG22 THR A 18 -6.736 5.848 8.453 1.00 0.00 H new ATOM 0 HG23 THR A 18 -6.289 4.209 8.982 1.00 0.00 H new ATOM 307 N ALA A 19 -9.607 4.961 7.597 1.00 0.00 N ATOM 308 CA ALA A 19 -10.609 5.982 7.886 1.00 0.00 C ATOM 309 C ALA A 19 -11.293 6.460 6.609 1.00 0.00 C ATOM 310 O ALA A 19 -11.073 5.909 5.530 1.00 0.00 O ATOM 311 CB ALA A 19 -9.974 7.155 8.618 1.00 0.00 C ATOM 0 H ALA A 19 -9.767 4.071 8.068 1.00 0.00 H new ATOM 0 HA ALA A 19 -11.369 5.536 8.528 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -10.734 7.908 8.827 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -9.541 6.807 9.556 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -9.192 7.591 7.997 1.00 0.00 H new ATOM 317 N ILE A 20 -12.127 7.488 6.739 1.00 0.00 N ATOM 318 CA ILE A 20 -12.844 8.041 5.597 1.00 0.00 C ATOM 319 C ILE A 20 -12.567 9.534 5.447 1.00 0.00 C ATOM 320 O ILE A 20 -12.839 10.319 6.356 1.00 0.00 O ATOM 321 CB ILE A 20 -14.364 7.818 5.725 1.00 0.00 C ATOM 322 CG1 ILE A 20 -14.668 6.329 5.908 1.00 0.00 C ATOM 323 CG2 ILE A 20 -15.086 8.369 4.503 1.00 0.00 C ATOM 324 CD1 ILE A 20 -16.128 6.034 6.179 1.00 0.00 C ATOM 0 H ILE A 20 -12.322 7.954 7.625 1.00 0.00 H new ATOM 0 HA ILE A 20 -12.484 7.517 4.711 1.00 0.00 H new ATOM 0 HB ILE A 20 -14.723 8.353 6.604 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -14.358 5.791 5.012 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -14.069 5.944 6.734 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -16.158 8.204 4.609 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -14.890 9.438 4.416 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -14.727 7.860 3.608 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -16.266 4.959 6.297 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -16.439 6.543 7.092 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -16.732 6.387 5.343 1.00 0.00 H new ATOM 336 N GLY A 21 -12.028 9.917 4.293 1.00 0.00 N ATOM 337 CA GLY A 21 -11.724 11.314 4.044 1.00 0.00 C ATOM 338 C GLY A 21 -11.866 11.686 2.581 1.00 0.00 C ATOM 339 O GLY A 21 -12.023 10.816 1.725 1.00 0.00 O ATOM 0 H GLY A 21 -11.797 9.285 3.527 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -12.388 11.939 4.641 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -10.706 11.525 4.372 1.00 0.00 H new ATOM 343 N ARG A 22 -11.811 12.983 2.293 1.00 0.00 N ATOM 344 CA ARG A 22 -11.936 13.469 0.925 1.00 0.00 C ATOM 345 C ARG A 22 -10.563 13.650 0.285 1.00 0.00 C ATOM 346 O ARG A 22 -9.981 14.747 0.431 1.00 0.00 O ATOM 347 CB ARG A 22 -12.703 14.793 0.899 1.00 0.00 C ATOM 348 CG ARG A 22 -14.112 14.690 1.461 1.00 0.00 C ATOM 349 CD ARG A 22 -14.830 16.029 1.416 1.00 0.00 C ATOM 350 NE ARG A 22 -14.946 16.542 0.054 1.00 0.00 N ATOM 351 CZ ARG A 22 -15.537 17.694 -0.252 1.00 0.00 C ATOM 352 NH1 ARG A 22 -16.060 18.450 0.704 1.00 0.00 N ATOM 353 NH2 ARG A 22 -15.602 18.092 -1.516 1.00 0.00 N ATOM 354 OXT ARG A 22 -10.079 12.694 -0.357 1.00 0.00 O ATOM 0 H ARG A 22 -11.681 13.716 2.990 1.00 0.00 H new ATOM 0 HA ARG A 22 -12.490 12.726 0.351 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -12.147 15.537 1.469 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -12.756 15.153 -0.129 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -14.679 13.953 0.892 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -14.069 14.334 2.490 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -15.825 15.922 1.849 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -14.291 16.750 2.030 1.00 0.00 H new ATOM 0 HE ARG A 22 -14.552 15.986 -0.705 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -16.010 18.149 1.677 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -16.512 19.333 0.466 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -15.199 17.515 -2.254 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -16.055 18.975 -1.750 1.00 0.00 H new TER 368 ARG A 22