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 140:sc= -0.212 (180deg=-0.705) USER MOD Single : A 2 ASN : amide:sc= -1.42! K(o=-1.4!,f=-0.64) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= -0.33 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -3.13! K(o=-3.1!,f=-0.19) USER MOD Single : A 16 HIS : no HD1:sc= -0.19 X(o=-0.19,f=-0.19) 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 5.547 1.011 11.018 1.00 0.00 C HETATM 2 O ACE A 0 4.461 0.886 10.450 1.00 0.00 O HETATM 3 CH3 ACE A 0 5.887 0.177 12.222 1.00 0.00 C HETATM 0 H1 ACE A 0 6.776 -0.418 12.013 1.00 0.00 H new HETATM 0 H2 ACE A 0 6.078 0.829 13.074 1.00 0.00 H new HETATM 0 H3 ACE A 0 5.053 -0.486 12.452 1.00 0.00 H new ATOM 7 N MET A 1 6.478 1.871 10.617 1.00 0.00 N ATOM 8 CA MET A 1 6.272 2.738 9.463 1.00 0.00 C ATOM 9 C MET A 1 6.592 2.005 8.165 1.00 0.00 C ATOM 10 O MET A 1 7.758 1.786 7.837 1.00 0.00 O ATOM 11 CB MET A 1 7.142 3.993 9.573 1.00 0.00 C ATOM 12 CG MET A 1 6.676 4.975 10.638 1.00 0.00 C ATOM 13 SD MET A 1 6.813 4.313 12.310 1.00 0.00 S ATOM 14 CE MET A 1 8.582 4.054 12.430 1.00 0.00 C ATOM 0 H MET A 1 7.382 1.986 11.074 1.00 0.00 H new ATOM 0 HA MET A 1 5.222 3.030 9.449 1.00 0.00 H new ATOM 0 HB2 MET A 1 8.167 3.694 9.792 1.00 0.00 H new ATOM 0 HB3 MET A 1 7.156 4.499 8.608 1.00 0.00 H new ATOM 0 HG2 MET A 1 7.265 5.889 10.565 1.00 0.00 H new ATOM 0 HG3 MET A 1 5.639 5.248 10.444 1.00 0.00 H new ATOM 0 HE1 MET A 1 8.925 4.341 13.424 1.00 0.00 H new ATOM 0 HE2 MET A 1 8.808 3.002 12.258 1.00 0.00 H new ATOM 0 HE3 MET A 1 9.090 4.661 11.681 1.00 0.00 H new ATOM 24 N ASN A 2 5.550 1.625 7.430 1.00 0.00 N ATOM 25 CA ASN A 2 5.728 0.925 6.165 1.00 0.00 C ATOM 26 C ASN A 2 5.232 1.782 5.005 1.00 0.00 C ATOM 27 O ASN A 2 4.925 1.272 3.927 1.00 0.00 O ATOM 28 CB ASN A 2 4.987 -0.414 6.177 1.00 0.00 C ATOM 29 CG ASN A 2 5.571 -1.419 5.194 1.00 0.00 C ATOM 30 OD1 ASN A 2 5.454 -2.628 5.390 1.00 0.00 O ATOM 31 ND2 ASN A 2 6.212 -0.928 4.134 1.00 0.00 N ATOM 0 H ASN A 2 4.577 1.790 7.689 1.00 0.00 H new ATOM 0 HA ASN A 2 6.793 0.734 6.033 1.00 0.00 H new ATOM 0 HB2 ASN A 2 5.021 -0.834 7.182 1.00 0.00 H new ATOM 0 HB3 ASN A 2 3.937 -0.246 5.937 1.00 0.00 H new ATOM 0 HD21 ASN A 2 6.627 -1.561 3.450 1.00 0.00 H new ATOM 0 HD22 ASN A 2 6.288 0.081 4.006 1.00 0.00 H new ATOM 38 N TRP A 3 5.143 3.087 5.230 1.00 0.00 N ATOM 39 CA TRP A 3 4.698 3.995 4.185 1.00 0.00 C ATOM 40 C TRP A 3 5.732 4.073 3.090 1.00 0.00 C ATOM 41 O TRP A 3 5.433 4.513 1.983 1.00 0.00 O ATOM 42 CB TRP A 3 4.470 5.398 4.719 1.00 0.00 C ATOM 43 CG TRP A 3 5.674 5.984 5.383 1.00 0.00 C ATOM 44 CD1 TRP A 3 5.970 5.933 6.705 1.00 0.00 C ATOM 45 CD2 TRP A 3 6.741 6.705 4.759 1.00 0.00 C ATOM 46 NE1 TRP A 3 7.141 6.606 6.956 1.00 0.00 N ATOM 47 CE2 TRP A 3 7.634 7.085 5.774 1.00 0.00 C ATOM 48 CE3 TRP A 3 7.024 7.071 3.445 1.00 0.00 C ATOM 49 CZ2 TRP A 3 8.785 7.818 5.511 1.00 0.00 C ATOM 50 CZ3 TRP A 3 8.169 7.795 3.183 1.00 0.00 C ATOM 51 CH2 TRP A 3 9.037 8.164 4.213 1.00 0.00 C ATOM 0 H TRP A 3 5.371 3.535 6.118 1.00 0.00 H new ATOM 0 HA TRP A 3 3.757 3.602 3.800 1.00 0.00 H new ATOM 0 HB2 TRP A 3 4.166 6.046 3.897 1.00 0.00 H new ATOM 0 HB3 TRP A 3 3.645 5.378 5.431 1.00 0.00 H new ATOM 0 HD1 TRP A 3 5.371 5.435 7.453 1.00 0.00 H new ATOM 0 HE1 TRP A 3 7.572 6.728 7.873 1.00 0.00 H new ATOM 0 HE3 TRP A 3 6.357 6.792 2.643 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 9.458 8.105 6.306 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 8.397 8.080 2.167 1.00 0.00 H new ATOM 0 HH2 TRP A 3 9.924 8.734 3.979 1.00 0.00 H new ATOM 62 N THR A 4 6.950 3.658 3.424 1.00 0.00 N ATOM 63 CA THR A 4 8.060 3.694 2.489 1.00 0.00 C ATOM 64 C THR A 4 7.608 3.316 1.083 1.00 0.00 C ATOM 65 O THR A 4 7.708 2.160 0.673 1.00 0.00 O ATOM 66 CB THR A 4 9.201 2.755 2.926 1.00 0.00 C ATOM 67 OG1 THR A 4 9.606 3.066 4.265 1.00 0.00 O ATOM 68 CG2 THR A 4 10.395 2.879 1.991 1.00 0.00 C ATOM 0 H THR A 4 7.190 3.290 4.345 1.00 0.00 H new ATOM 0 HA THR A 4 8.432 4.718 2.483 1.00 0.00 H new ATOM 0 HB THR A 4 8.832 1.730 2.885 1.00 0.00 H new ATOM 0 HG1 THR A 4 10.330 2.464 4.536 1.00 0.00 H new ATOM 0 HG21 THR A 4 11.187 2.206 2.321 1.00 0.00 H new ATOM 0 HG22 THR A 4 10.093 2.614 0.978 1.00 0.00 H new ATOM 0 HG23 THR A 4 10.762 3.905 2.004 1.00 0.00 H new ATOM 76 N GLY A 5 7.097 4.303 0.354 1.00 0.00 N ATOM 77 CA GLY A 5 6.623 4.064 -0.989 1.00 0.00 C ATOM 78 C GLY A 5 5.720 5.176 -1.500 1.00 0.00 C ATOM 79 O GLY A 5 5.583 5.355 -2.702 1.00 0.00 O ATOM 0 H GLY A 5 7.004 5.267 0.675 1.00 0.00 H new ATOM 0 HA2 GLY A 5 7.477 3.959 -1.658 1.00 0.00 H new ATOM 0 HA3 GLY A 5 6.080 3.119 -1.015 1.00 0.00 H new ATOM 83 N LEU A 6 5.125 5.937 -0.582 1.00 0.00 N ATOM 84 CA LEU A 6 4.213 7.035 -0.941 1.00 0.00 C ATOM 85 C LEU A 6 4.900 8.139 -1.740 1.00 0.00 C ATOM 86 O LEU A 6 4.346 9.225 -1.913 1.00 0.00 O ATOM 87 CB LEU A 6 3.604 7.643 0.323 1.00 0.00 C ATOM 88 CG LEU A 6 4.599 7.896 1.461 1.00 0.00 C ATOM 89 CD1 LEU A 6 5.564 9.023 1.116 1.00 0.00 C ATOM 90 CD2 LEU A 6 3.878 8.209 2.761 1.00 0.00 C ATOM 0 H LEU A 6 5.256 5.816 0.422 1.00 0.00 H new ATOM 0 HA LEU A 6 3.437 6.602 -1.573 1.00 0.00 H new ATOM 0 HB2 LEU A 6 3.126 8.587 0.061 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.820 6.979 0.687 1.00 0.00 H new ATOM 0 HG LEU A 6 5.174 6.980 1.594 1.00 0.00 H new ATOM 0 HD11 LEU A 6 6.256 9.176 1.944 1.00 0.00 H new ATOM 0 HD12 LEU A 6 6.125 8.760 0.219 1.00 0.00 H new ATOM 0 HD13 LEU A 6 5.003 9.940 0.937 1.00 0.00 H new ATOM 0 HD21 LEU A 6 4.610 8.384 3.550 1.00 0.00 H new ATOM 0 HD22 LEU A 6 3.264 9.100 2.631 1.00 0.00 H new ATOM 0 HD23 LEU A 6 3.242 7.368 3.036 1.00 0.00 H new ATOM 102 N TYR A 7 6.096 7.865 -2.226 1.00 0.00 N ATOM 103 CA TYR A 7 6.854 8.846 -2.985 1.00 0.00 C ATOM 104 C TYR A 7 7.494 8.233 -4.232 1.00 0.00 C ATOM 105 O TYR A 7 7.607 8.892 -5.266 1.00 0.00 O ATOM 106 CB TYR A 7 7.926 9.472 -2.092 1.00 0.00 C ATOM 107 CG TYR A 7 8.810 8.445 -1.436 1.00 0.00 C ATOM 108 CD1 TYR A 7 8.257 7.442 -0.660 1.00 0.00 C ATOM 109 CD2 TYR A 7 10.186 8.451 -1.619 1.00 0.00 C ATOM 110 CE1 TYR A 7 9.033 6.482 -0.085 1.00 0.00 C ATOM 111 CE2 TYR A 7 10.983 7.486 -1.034 1.00 0.00 C ATOM 112 CZ TYR A 7 10.399 6.499 -0.267 1.00 0.00 C ATOM 113 OH TYR A 7 11.182 5.527 0.315 1.00 0.00 O ATOM 0 H TYR A 7 6.567 6.968 -2.109 1.00 0.00 H new ATOM 0 HA TYR A 7 6.162 9.617 -3.322 1.00 0.00 H new ATOM 0 HB2 TYR A 7 8.541 10.147 -2.688 1.00 0.00 H new ATOM 0 HB3 TYR A 7 7.445 10.075 -1.322 1.00 0.00 H new ATOM 0 HD1 TYR A 7 7.188 7.420 -0.507 1.00 0.00 H new ATOM 0 HD2 TYR A 7 10.639 9.220 -2.227 1.00 0.00 H new ATOM 0 HE1 TYR A 7 8.578 5.707 0.514 1.00 0.00 H new ATOM 0 HE2 TYR A 7 12.053 7.504 -1.176 1.00 0.00 H new ATOM 0 HH TYR A 7 12.122 5.684 0.087 1.00 0.00 H new ATOM 123 N THR A 8 7.909 6.973 -4.131 1.00 0.00 N ATOM 124 CA THR A 8 8.534 6.280 -5.256 1.00 0.00 C ATOM 125 C THR A 8 7.775 5.010 -5.607 1.00 0.00 C ATOM 126 O THR A 8 8.278 4.152 -6.332 1.00 0.00 O ATOM 127 CB THR A 8 9.990 5.898 -4.946 1.00 0.00 C ATOM 128 OG1 THR A 8 10.032 5.078 -3.773 1.00 0.00 O ATOM 129 CG2 THR A 8 10.849 7.138 -4.746 1.00 0.00 C ATOM 0 H THR A 8 7.824 6.411 -3.284 1.00 0.00 H new ATOM 0 HA THR A 8 8.511 6.973 -6.097 1.00 0.00 H new ATOM 0 HB THR A 8 10.390 5.342 -5.794 1.00 0.00 H new ATOM 0 HG1 THR A 8 10.961 4.834 -3.578 1.00 0.00 H new ATOM 0 HG21 THR A 8 11.874 6.839 -4.528 1.00 0.00 H new ATOM 0 HG22 THR A 8 10.832 7.742 -5.653 1.00 0.00 H new ATOM 0 HG23 THR A 8 10.457 7.722 -3.914 1.00 0.00 H new ATOM 137 N LEU A 9 6.561 4.900 -5.093 1.00 0.00 N ATOM 138 CA LEU A 9 5.735 3.729 -5.336 1.00 0.00 C ATOM 139 C LEU A 9 4.273 4.110 -5.493 1.00 0.00 C ATOM 140 O LEU A 9 3.684 3.932 -6.557 1.00 0.00 O ATOM 141 CB LEU A 9 5.911 2.724 -4.197 1.00 0.00 C ATOM 142 CG LEU A 9 7.292 2.064 -4.134 1.00 0.00 C ATOM 143 CD1 LEU A 9 7.415 1.202 -2.891 1.00 0.00 C ATOM 144 CD2 LEU A 9 7.551 1.237 -5.384 1.00 0.00 C ATOM 0 H LEU A 9 6.125 5.609 -4.504 1.00 0.00 H new ATOM 0 HA LEU A 9 6.057 3.268 -6.270 1.00 0.00 H new ATOM 0 HB2 LEU A 9 5.722 3.231 -3.251 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.155 1.945 -4.298 1.00 0.00 H new ATOM 0 HG LEU A 9 8.044 2.851 -4.083 1.00 0.00 H new ATOM 0 HD11 LEU A 9 8.403 0.742 -2.864 1.00 0.00 H new ATOM 0 HD12 LEU A 9 7.279 1.821 -2.004 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.652 0.424 -2.911 1.00 0.00 H new ATOM 0 HD21 LEU A 9 8.537 0.777 -5.318 1.00 0.00 H new ATOM 0 HD22 LEU A 9 6.793 0.459 -5.469 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.509 1.882 -6.262 1.00 0.00 H new ATOM 156 N LEU A 10 3.718 4.656 -4.428 1.00 0.00 N ATOM 157 CA LEU A 10 2.322 5.083 -4.397 1.00 0.00 C ATOM 158 C LEU A 10 1.397 4.026 -4.997 1.00 0.00 C ATOM 159 O LEU A 10 0.858 3.182 -4.280 1.00 0.00 O ATOM 160 CB LEU A 10 2.167 6.414 -5.130 1.00 0.00 C ATOM 161 CG LEU A 10 2.972 7.571 -4.530 1.00 0.00 C ATOM 162 CD1 LEU A 10 4.463 7.385 -4.781 1.00 0.00 C ATOM 163 CD2 LEU A 10 2.498 8.901 -5.097 1.00 0.00 C ATOM 0 H LEU A 10 4.219 4.819 -3.555 1.00 0.00 H new ATOM 0 HA LEU A 10 2.032 5.215 -3.355 1.00 0.00 H new ATOM 0 HB2 LEU A 10 2.469 6.279 -6.169 1.00 0.00 H new ATOM 0 HB3 LEU A 10 1.112 6.689 -5.138 1.00 0.00 H new ATOM 0 HG LEU A 10 2.808 7.575 -3.452 1.00 0.00 H new ATOM 0 HD11 LEU A 10 5.012 8.220 -4.345 1.00 0.00 H new ATOM 0 HD12 LEU A 10 4.796 6.453 -4.323 1.00 0.00 H new ATOM 0 HD13 LEU A 10 4.650 7.349 -5.854 1.00 0.00 H new ATOM 0 HD21 LEU A 10 3.081 9.711 -4.660 1.00 0.00 H new ATOM 0 HD22 LEU A 10 2.629 8.903 -6.179 1.00 0.00 H new ATOM 0 HD23 LEU A 10 1.444 9.043 -4.859 1.00 0.00 H new ATOM 175 N SER A 11 1.215 4.076 -6.313 1.00 0.00 N ATOM 176 CA SER A 11 0.360 3.118 -7.005 1.00 0.00 C ATOM 177 C SER A 11 1.005 1.734 -7.030 1.00 0.00 C ATOM 178 O SER A 11 0.442 0.787 -7.579 1.00 0.00 O ATOM 179 CB SER A 11 0.080 3.590 -8.432 1.00 0.00 C ATOM 180 OG SER A 11 1.282 3.722 -9.171 1.00 0.00 O ATOM 0 H SER A 11 1.648 4.770 -6.922 1.00 0.00 H new ATOM 0 HA SER A 11 -0.583 3.050 -6.462 1.00 0.00 H new ATOM 0 HB2 SER A 11 -0.581 2.880 -8.930 1.00 0.00 H new ATOM 0 HB3 SER A 11 -0.442 4.547 -8.406 1.00 0.00 H new ATOM 0 HG SER A 11 1.075 4.023 -10.080 1.00 0.00 H new ATOM 186 N ARG A 12 2.187 1.628 -6.432 1.00 0.00 N ATOM 187 CA ARG A 12 2.914 0.364 -6.385 1.00 0.00 C ATOM 188 C ARG A 12 2.862 -0.235 -4.984 1.00 0.00 C ATOM 189 O ARG A 12 3.578 -1.188 -4.677 1.00 0.00 O ATOM 190 CB ARG A 12 4.371 0.573 -6.803 1.00 0.00 C ATOM 191 CG ARG A 12 4.529 1.316 -8.121 1.00 0.00 C ATOM 192 CD ARG A 12 5.989 1.630 -8.411 1.00 0.00 C ATOM 193 NE ARG A 12 6.793 0.418 -8.542 1.00 0.00 N ATOM 194 CZ ARG A 12 8.112 0.423 -8.718 1.00 0.00 C ATOM 195 NH1 ARG A 12 8.770 1.572 -8.783 1.00 0.00 N ATOM 196 NH2 ARG A 12 8.771 -0.721 -8.829 1.00 0.00 N ATOM 0 H ARG A 12 2.663 2.404 -5.972 1.00 0.00 H new ATOM 0 HA ARG A 12 2.438 -0.327 -7.080 1.00 0.00 H new ATOM 0 HB2 ARG A 12 4.888 1.127 -6.020 1.00 0.00 H new ATOM 0 HB3 ARG A 12 4.860 -0.398 -6.883 1.00 0.00 H new ATOM 0 HG2 ARG A 12 4.117 0.714 -8.931 1.00 0.00 H new ATOM 0 HG3 ARG A 12 3.956 2.242 -8.089 1.00 0.00 H new ATOM 0 HD2 ARG A 12 6.059 2.213 -9.329 1.00 0.00 H new ATOM 0 HD3 ARG A 12 6.393 2.248 -7.610 1.00 0.00 H new ATOM 0 HE ARG A 12 6.317 -0.483 -8.496 1.00 0.00 H new ATOM 0 HH11 ARG A 12 8.265 2.454 -8.698 1.00 0.00 H new ATOM 0 HH12 ARG A 12 9.781 1.574 -8.918 1.00 0.00 H new ATOM 0 HH21 ARG A 12 8.267 -1.607 -8.780 1.00 0.00 H new ATOM 0 HH22 ARG A 12 9.782 -0.716 -8.964 1.00 0.00 H new ATOM 210 N VAL A 13 2.007 0.333 -4.142 1.00 0.00 N ATOM 211 CA VAL A 13 1.858 -0.132 -2.771 1.00 0.00 C ATOM 212 C VAL A 13 0.526 -0.850 -2.575 1.00 0.00 C ATOM 213 O VAL A 13 -0.356 -0.359 -1.871 1.00 0.00 O ATOM 214 CB VAL A 13 1.951 1.038 -1.775 1.00 0.00 C ATOM 215 CG1 VAL A 13 2.036 0.522 -0.350 1.00 0.00 C ATOM 216 CG2 VAL A 13 3.143 1.926 -2.102 1.00 0.00 C ATOM 0 H VAL A 13 1.405 1.119 -4.387 1.00 0.00 H new ATOM 0 HA VAL A 13 2.673 -0.831 -2.580 1.00 0.00 H new ATOM 0 HB VAL A 13 1.046 1.638 -1.864 1.00 0.00 H new ATOM 0 HG11 VAL A 13 2.101 1.364 0.339 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.146 -0.065 -0.122 1.00 0.00 H new ATOM 0 HG13 VAL A 13 2.922 -0.104 -0.242 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.192 2.747 -1.387 1.00 0.00 H new ATOM 0 HG22 VAL A 13 4.060 1.340 -2.044 1.00 0.00 H new ATOM 0 HG23 VAL A 13 3.032 2.328 -3.109 1.00 0.00 H new ATOM 226 N ASN A 14 0.389 -2.012 -3.210 1.00 0.00 N ATOM 227 CA ASN A 14 -0.834 -2.804 -3.113 1.00 0.00 C ATOM 228 C ASN A 14 -2.067 -1.954 -3.415 1.00 0.00 C ATOM 229 O ASN A 14 -2.464 -1.812 -4.572 1.00 0.00 O ATOM 230 CB ASN A 14 -0.957 -3.437 -1.724 1.00 0.00 C ATOM 231 CG ASN A 14 0.055 -4.543 -1.488 1.00 0.00 C ATOM 232 OD1 ASN A 14 -0.211 -5.495 -0.755 1.00 0.00 O ATOM 233 ND2 ASN A 14 1.225 -4.425 -2.107 1.00 0.00 N ATOM 0 H ASN A 14 1.112 -2.426 -3.798 1.00 0.00 H new ATOM 0 HA ASN A 14 -0.776 -3.598 -3.858 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.828 -2.665 -0.966 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -1.963 -3.839 -1.601 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.942 -5.140 -1.983 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.406 -3.620 -2.706 1.00 0.00 H new ATOM 240 N ARG A 15 -2.664 -1.386 -2.369 1.00 0.00 N ATOM 241 CA ARG A 15 -3.847 -0.546 -2.520 1.00 0.00 C ATOM 242 C ARG A 15 -4.260 0.060 -1.181 1.00 0.00 C ATOM 243 O ARG A 15 -4.575 -0.659 -0.232 1.00 0.00 O ATOM 244 CB ARG A 15 -5.006 -1.357 -3.108 1.00 0.00 C ATOM 245 CG ARG A 15 -5.325 -2.623 -2.328 1.00 0.00 C ATOM 246 CD ARG A 15 -6.456 -3.405 -2.973 1.00 0.00 C ATOM 247 NE ARG A 15 -6.130 -3.816 -4.336 1.00 0.00 N ATOM 248 CZ ARG A 15 -6.901 -4.611 -5.071 1.00 0.00 C ATOM 249 NH1 ARG A 15 -8.041 -5.077 -4.579 1.00 0.00 N ATOM 250 NH2 ARG A 15 -6.534 -4.938 -6.303 1.00 0.00 N ATOM 0 H ARG A 15 -2.346 -1.494 -1.406 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.599 0.266 -3.204 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -5.896 -0.729 -3.143 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -4.765 -1.626 -4.136 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -4.435 -3.250 -2.270 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -5.599 -2.362 -1.306 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -6.676 -4.287 -2.371 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -7.359 -2.794 -2.985 1.00 0.00 H new ATOM 0 HE ARG A 15 -5.262 -3.474 -4.747 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -8.329 -4.826 -3.633 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -8.630 -5.687 -5.146 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -5.660 -4.579 -6.687 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -7.126 -5.548 -6.867 1.00 0.00 H new ATOM 264 N HIS A 16 -4.250 1.387 -1.109 1.00 0.00 N ATOM 265 CA HIS A 16 -4.624 2.090 0.113 1.00 0.00 C ATOM 266 C HIS A 16 -5.393 3.367 -0.205 1.00 0.00 C ATOM 267 O HIS A 16 -6.119 3.894 0.637 1.00 0.00 O ATOM 268 CB HIS A 16 -3.379 2.425 0.939 1.00 0.00 C ATOM 269 CG HIS A 16 -2.591 1.220 1.352 1.00 0.00 C ATOM 270 ND1 HIS A 16 -3.024 0.333 2.315 1.00 0.00 N ATOM 271 CD2 HIS A 16 -1.392 0.757 0.927 1.00 0.00 C ATOM 272 CE1 HIS A 16 -2.123 -0.623 2.466 1.00 0.00 C ATOM 273 NE2 HIS A 16 -1.126 -0.389 1.634 1.00 0.00 N ATOM 0 H HIS A 16 -3.987 1.997 -1.883 1.00 0.00 H new ATOM 0 HA HIS A 16 -5.271 1.432 0.693 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -2.736 3.088 0.360 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -3.682 2.974 1.831 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -0.762 1.205 0.173 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -2.191 -1.454 3.153 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -0.292 -0.967 1.533 1.00 0.00 H new ATOM 282 N SER A 17 -5.229 3.861 -1.429 1.00 0.00 N ATOM 283 CA SER A 17 -5.906 5.078 -1.861 1.00 0.00 C ATOM 284 C SER A 17 -7.418 4.876 -1.896 1.00 0.00 C ATOM 285 O SER A 17 -7.902 3.783 -2.188 1.00 0.00 O ATOM 286 CB SER A 17 -5.405 5.503 -3.243 1.00 0.00 C ATOM 287 OG SER A 17 -6.052 6.685 -3.679 1.00 0.00 O ATOM 0 H SER A 17 -4.632 3.436 -2.139 1.00 0.00 H new ATOM 0 HA SER A 17 -5.679 5.865 -1.142 1.00 0.00 H new ATOM 0 HB2 SER A 17 -4.328 5.666 -3.208 1.00 0.00 H new ATOM 0 HB3 SER A 17 -5.583 4.702 -3.960 1.00 0.00 H new ATOM 0 HG SER A 17 -5.713 6.936 -4.563 1.00 0.00 H new ATOM 293 N THR A 18 -8.158 5.939 -1.594 1.00 0.00 N ATOM 294 CA THR A 18 -9.615 5.881 -1.589 1.00 0.00 C ATOM 295 C THR A 18 -10.215 7.028 -2.397 1.00 0.00 C ATOM 296 O THR A 18 -11.324 6.917 -2.919 1.00 0.00 O ATOM 297 CB THR A 18 -10.175 5.931 -0.155 1.00 0.00 C ATOM 298 OG1 THR A 18 -11.607 5.911 -0.186 1.00 0.00 O ATOM 299 CG2 THR A 18 -9.697 7.180 0.572 1.00 0.00 C ATOM 0 H THR A 18 -7.772 6.851 -1.350 1.00 0.00 H new ATOM 0 HA THR A 18 -9.894 4.932 -2.047 1.00 0.00 H new ATOM 0 HB THR A 18 -9.811 5.055 0.382 1.00 0.00 H new ATOM 0 HG1 THR A 18 -11.954 5.942 0.730 1.00 0.00 H new ATOM 0 HG21 THR A 18 -10.106 7.192 1.582 1.00 0.00 H new ATOM 0 HG22 THR A 18 -8.608 7.178 0.621 1.00 0.00 H new ATOM 0 HG23 THR A 18 -10.034 8.066 0.034 1.00 0.00 H new ATOM 307 N ALA A 19 -9.472 8.126 -2.496 1.00 0.00 N ATOM 308 CA ALA A 19 -9.930 9.293 -3.240 1.00 0.00 C ATOM 309 C ALA A 19 -9.381 9.285 -4.663 1.00 0.00 C ATOM 310 O ALA A 19 -8.169 9.327 -4.872 1.00 0.00 O ATOM 311 CB ALA A 19 -9.522 10.570 -2.521 1.00 0.00 C ATOM 0 H ALA A 19 -8.551 8.231 -2.071 1.00 0.00 H new ATOM 0 HA ALA A 19 -11.018 9.254 -3.298 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -9.870 11.434 -3.087 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -9.967 10.585 -1.526 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -8.436 10.607 -2.434 1.00 0.00 H new ATOM 317 N ILE A 20 -10.283 9.232 -5.639 1.00 0.00 N ATOM 318 CA ILE A 20 -9.891 9.219 -7.043 1.00 0.00 C ATOM 319 C ILE A 20 -9.494 10.614 -7.515 1.00 0.00 C ATOM 320 O ILE A 20 -10.131 11.606 -7.158 1.00 0.00 O ATOM 321 CB ILE A 20 -11.027 8.682 -7.938 1.00 0.00 C ATOM 322 CG1 ILE A 20 -10.581 8.648 -9.403 1.00 0.00 C ATOM 323 CG2 ILE A 20 -12.278 9.532 -7.774 1.00 0.00 C ATOM 324 CD1 ILE A 20 -11.588 7.999 -10.330 1.00 0.00 C ATOM 0 H ILE A 20 -11.290 9.197 -5.482 1.00 0.00 H new ATOM 0 HA ILE A 20 -9.031 8.555 -7.128 1.00 0.00 H new ATOM 0 HB ILE A 20 -11.263 7.664 -7.629 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -10.394 9.667 -9.741 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -9.636 8.110 -9.474 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -13.070 9.140 -8.412 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -12.603 9.505 -6.734 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -12.059 10.561 -8.059 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -11.204 8.011 -11.350 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -11.758 6.968 -10.018 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -12.528 8.550 -10.289 1.00 0.00 H new ATOM 336 N GLY A 21 -8.436 10.683 -8.316 1.00 0.00 N ATOM 337 CA GLY A 21 -7.971 11.960 -8.825 1.00 0.00 C ATOM 338 C GLY A 21 -7.351 11.844 -10.204 1.00 0.00 C ATOM 339 O GLY A 21 -7.655 10.915 -10.952 1.00 0.00 O ATOM 0 H GLY A 21 -7.892 9.876 -8.622 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -8.807 12.658 -8.864 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -7.238 12.378 -8.135 1.00 0.00 H new ATOM 343 N ARG A 22 -6.480 12.791 -10.541 1.00 0.00 N ATOM 344 CA ARG A 22 -5.816 12.791 -11.840 1.00 0.00 C ATOM 345 C ARG A 22 -4.488 12.041 -11.771 1.00 0.00 C ATOM 346 O ARG A 22 -4.478 10.830 -12.075 1.00 0.00 O ATOM 347 CB ARG A 22 -5.582 14.227 -12.315 1.00 0.00 C ATOM 348 CG ARG A 22 -4.940 14.317 -13.690 1.00 0.00 C ATOM 349 CD ARG A 22 -4.743 15.761 -14.121 1.00 0.00 C ATOM 350 NE ARG A 22 -3.864 16.489 -13.210 1.00 0.00 N ATOM 351 CZ ARG A 22 -3.448 17.734 -13.424 1.00 0.00 C ATOM 352 NH1 ARG A 22 -3.830 18.386 -14.514 1.00 0.00 N ATOM 353 NH2 ARG A 22 -2.648 18.329 -12.549 1.00 0.00 N ATOM 354 OXT ARG A 22 -3.470 12.671 -11.414 1.00 0.00 O ATOM 0 H ARG A 22 -6.218 13.567 -9.933 1.00 0.00 H new ATOM 0 HA ARG A 22 -6.464 12.281 -12.553 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -6.536 14.754 -12.333 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -4.947 14.741 -11.593 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -3.977 13.806 -13.677 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -5.565 13.801 -14.419 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -4.323 15.785 -15.127 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -5.711 16.261 -14.168 1.00 0.00 H new ATOM 0 HE ARG A 22 -3.552 16.016 -12.362 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -4.444 17.933 -15.190 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -3.510 19.341 -14.676 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -2.350 17.832 -11.710 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -2.330 19.284 -12.716 1.00 0.00 H new TER 368 ARG A 22