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= -1.21 F(o=-3.1!,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 -81:sc= 0.164 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN :FLIP amide:sc= -0.202 F(o=-3!,f=-0.2) USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=0) 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 2.911 2.073 10.840 1.00 0.00 C HETATM 2 O ACE A 0 2.050 2.171 9.966 1.00 0.00 O HETATM 3 CH3 ACE A 0 2.586 1.477 12.182 1.00 0.00 C HETATM 0 H1 ACE A 0 3.211 0.600 12.352 1.00 0.00 H new HETATM 0 H2 ACE A 0 2.775 2.214 12.963 1.00 0.00 H new HETATM 0 H3 ACE A 0 1.536 1.184 12.205 1.00 0.00 H new ATOM 7 N MET A 1 4.167 2.476 10.667 1.00 0.00 N ATOM 8 CA MET A 1 4.613 3.070 9.412 1.00 0.00 C ATOM 9 C MET A 1 4.866 1.996 8.358 1.00 0.00 C ATOM 10 O MET A 1 5.882 1.301 8.398 1.00 0.00 O ATOM 11 CB MET A 1 5.886 3.890 9.635 1.00 0.00 C ATOM 12 CG MET A 1 5.681 5.102 10.528 1.00 0.00 C ATOM 13 SD MET A 1 7.213 6.001 10.838 1.00 0.00 S ATOM 14 CE MET A 1 6.619 7.327 11.888 1.00 0.00 C ATOM 0 H MET A 1 4.893 2.402 11.380 1.00 0.00 H new ATOM 0 HA MET A 1 3.822 3.728 9.051 1.00 0.00 H new ATOM 0 HB2 MET A 1 6.648 3.249 10.077 1.00 0.00 H new ATOM 0 HB3 MET A 1 6.268 4.221 8.670 1.00 0.00 H new ATOM 0 HG2 MET A 1 4.958 5.773 10.064 1.00 0.00 H new ATOM 0 HG3 MET A 1 5.254 4.781 11.478 1.00 0.00 H new ATOM 0 HE1 MET A 1 7.452 7.972 12.166 1.00 0.00 H new ATOM 0 HE2 MET A 1 5.872 7.910 11.350 1.00 0.00 H new ATOM 0 HE3 MET A 1 6.171 6.906 12.788 1.00 0.00 H new ATOM 24 N ASN A 2 3.934 1.865 7.419 1.00 0.00 N ATOM 25 CA ASN A 2 4.058 0.879 6.352 1.00 0.00 C ATOM 26 C ASN A 2 4.178 1.555 4.996 1.00 0.00 C ATOM 27 O ASN A 2 4.628 0.938 4.030 1.00 0.00 O ATOM 28 CB ASN A 2 2.847 -0.057 6.334 1.00 0.00 C ATOM 29 CG ASN A 2 2.899 -1.043 5.176 1.00 0.00 C ATOM 30 OD1 ASN A 2 2.623 -0.559 3.965 1.00 0.00 O flip ATOM 31 ND2 ASN A 2 3.201 -2.220 5.366 1.00 0.00 N flip ATOM 0 H ASN A 2 3.085 2.429 7.376 1.00 0.00 H new ATOM 0 HA ASN A 2 4.962 0.302 6.547 1.00 0.00 H new ATOM 0 HB2 ASN A 2 2.800 -0.606 7.274 1.00 0.00 H new ATOM 0 HB3 ASN A 2 1.934 0.534 6.265 1.00 0.00 H new ATOM 0 HD21 ASN A 2 3.405 -2.548 6.310 1.00 0.00 H new ATOM 0 HD22 ASN A 2 3.248 -2.868 4.580 1.00 0.00 H new ATOM 38 N TRP A 3 3.783 2.827 4.930 1.00 0.00 N ATOM 39 CA TRP A 3 3.821 3.572 3.684 1.00 0.00 C ATOM 40 C TRP A 3 5.004 3.159 2.830 1.00 0.00 C ATOM 41 O TRP A 3 4.826 2.457 1.835 1.00 0.00 O ATOM 42 CB TRP A 3 3.827 5.080 3.950 1.00 0.00 C ATOM 43 CG TRP A 3 4.896 5.552 4.885 1.00 0.00 C ATOM 44 CD1 TRP A 3 4.894 5.491 6.243 1.00 0.00 C ATOM 45 CD2 TRP A 3 6.122 6.171 4.515 1.00 0.00 C ATOM 46 NE1 TRP A 3 6.044 6.056 6.743 1.00 0.00 N ATOM 47 CE2 TRP A 3 6.817 6.479 5.695 1.00 0.00 C ATOM 48 CE3 TRP A 3 6.690 6.493 3.293 1.00 0.00 C ATOM 49 CZ2 TRP A 3 8.060 7.103 5.680 1.00 0.00 C ATOM 50 CZ3 TRP A 3 7.925 7.109 3.271 1.00 0.00 C ATOM 51 CH2 TRP A 3 8.598 7.412 4.461 1.00 0.00 C ATOM 0 H TRP A 3 3.434 3.358 5.728 1.00 0.00 H new ATOM 0 HA TRP A 3 2.916 3.334 3.125 1.00 0.00 H new ATOM 0 HB2 TRP A 3 3.940 5.601 2.999 1.00 0.00 H new ATOM 0 HB3 TRP A 3 2.857 5.366 4.357 1.00 0.00 H new ATOM 0 HD1 TRP A 3 4.105 5.062 6.842 1.00 0.00 H new ATOM 0 HE1 TRP A 3 6.282 6.145 7.731 1.00 0.00 H new ATOM 0 HE3 TRP A 3 6.174 6.265 2.372 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 8.581 7.335 6.597 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 8.378 7.361 2.324 1.00 0.00 H new ATOM 0 HH2 TRP A 3 9.561 7.899 4.415 1.00 0.00 H new ATOM 62 N THR A 4 6.205 3.549 3.253 1.00 0.00 N ATOM 63 CA THR A 4 7.429 3.248 2.525 1.00 0.00 C ATOM 64 C THR A 4 7.142 3.027 1.040 1.00 0.00 C ATOM 65 O THR A 4 7.734 2.159 0.399 1.00 0.00 O ATOM 66 CB THR A 4 8.135 2.009 3.108 1.00 0.00 C ATOM 67 OG1 THR A 4 8.124 2.074 4.538 1.00 0.00 O ATOM 68 CG2 THR A 4 9.574 1.920 2.618 1.00 0.00 C ATOM 0 H THR A 4 6.353 4.082 4.110 1.00 0.00 H new ATOM 0 HA THR A 4 8.090 4.108 2.633 1.00 0.00 H new ATOM 0 HB THR A 4 7.598 1.122 2.773 1.00 0.00 H new ATOM 0 HG1 THR A 4 8.572 1.284 4.905 1.00 0.00 H new ATOM 0 HG21 THR A 4 10.050 1.037 3.044 1.00 0.00 H new ATOM 0 HG22 THR A 4 9.584 1.848 1.530 1.00 0.00 H new ATOM 0 HG23 THR A 4 10.120 2.811 2.928 1.00 0.00 H new ATOM 76 N GLY A 5 6.224 3.828 0.499 1.00 0.00 N ATOM 77 CA GLY A 5 5.846 3.687 -0.890 1.00 0.00 C ATOM 78 C GLY A 5 4.975 4.830 -1.386 1.00 0.00 C ATOM 79 O GLY A 5 4.132 4.638 -2.257 1.00 0.00 O ATOM 0 H GLY A 5 5.738 4.571 1.002 1.00 0.00 H new ATOM 0 HA2 GLY A 5 6.746 3.631 -1.502 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.312 2.746 -1.022 1.00 0.00 H new ATOM 83 N LEU A 6 5.165 6.016 -0.816 1.00 0.00 N ATOM 84 CA LEU A 6 4.390 7.190 -1.218 1.00 0.00 C ATOM 85 C LEU A 6 5.267 8.251 -1.873 1.00 0.00 C ATOM 86 O LEU A 6 4.924 9.433 -1.893 1.00 0.00 O ATOM 87 CB LEU A 6 3.690 7.789 -0.012 1.00 0.00 C ATOM 88 CG LEU A 6 4.549 7.878 1.251 1.00 0.00 C ATOM 89 CD1 LEU A 6 5.608 8.963 1.123 1.00 0.00 C ATOM 90 CD2 LEU A 6 3.687 8.124 2.474 1.00 0.00 C ATOM 0 H LEU A 6 5.846 6.192 -0.077 1.00 0.00 H new ATOM 0 HA LEU A 6 3.653 6.860 -1.950 1.00 0.00 H new ATOM 0 HB2 LEU A 6 3.344 8.790 -0.270 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.804 7.193 0.209 1.00 0.00 H new ATOM 0 HG LEU A 6 5.057 6.921 1.372 1.00 0.00 H new ATOM 0 HD11 LEU A 6 6.202 9.001 2.036 1.00 0.00 H new ATOM 0 HD12 LEU A 6 6.258 8.739 0.277 1.00 0.00 H new ATOM 0 HD13 LEU A 6 5.124 9.927 0.964 1.00 0.00 H new ATOM 0 HD21 LEU A 6 4.320 8.183 3.359 1.00 0.00 H new ATOM 0 HD22 LEU A 6 3.143 9.061 2.353 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.977 7.305 2.590 1.00 0.00 H new ATOM 102 N TYR A 7 6.390 7.815 -2.412 1.00 0.00 N ATOM 103 CA TYR A 7 7.328 8.710 -3.076 1.00 0.00 C ATOM 104 C TYR A 7 7.719 8.171 -4.448 1.00 0.00 C ATOM 105 O TYR A 7 7.814 8.922 -5.419 1.00 0.00 O ATOM 106 CB TYR A 7 8.575 8.907 -2.214 1.00 0.00 C ATOM 107 CG TYR A 7 9.110 7.619 -1.645 1.00 0.00 C ATOM 108 CD1 TYR A 7 8.308 6.831 -0.843 1.00 0.00 C ATOM 109 CD2 TYR A 7 10.399 7.180 -1.919 1.00 0.00 C ATOM 110 CE1 TYR A 7 8.756 5.652 -0.325 1.00 0.00 C ATOM 111 CE2 TYR A 7 10.867 5.987 -1.397 1.00 0.00 C ATOM 112 CZ TYR A 7 10.038 5.224 -0.599 1.00 0.00 C ATOM 113 OH TYR A 7 10.491 4.033 -0.078 1.00 0.00 O ATOM 0 H TYR A 7 6.680 6.837 -2.404 1.00 0.00 H new ATOM 0 HA TYR A 7 6.837 9.673 -3.214 1.00 0.00 H new ATOM 0 HB2 TYR A 7 9.352 9.383 -2.813 1.00 0.00 H new ATOM 0 HB3 TYR A 7 8.340 9.589 -1.396 1.00 0.00 H new ATOM 0 HD1 TYR A 7 7.302 7.156 -0.621 1.00 0.00 H new ATOM 0 HD2 TYR A 7 11.044 7.777 -2.547 1.00 0.00 H new ATOM 0 HE1 TYR A 7 8.108 5.054 0.299 1.00 0.00 H new ATOM 0 HE2 TYR A 7 11.872 5.656 -1.612 1.00 0.00 H new ATOM 0 HH TYR A 7 11.414 3.879 -0.368 1.00 0.00 H new ATOM 123 N THR A 8 7.946 6.863 -4.517 1.00 0.00 N ATOM 124 CA THR A 8 8.326 6.216 -5.766 1.00 0.00 C ATOM 125 C THR A 8 7.572 4.908 -5.949 1.00 0.00 C ATOM 126 O THR A 8 7.871 4.124 -6.850 1.00 0.00 O ATOM 127 CB THR A 8 9.836 5.926 -5.813 1.00 0.00 C ATOM 128 OG1 THR A 8 10.190 5.041 -4.744 1.00 0.00 O ATOM 129 CG2 THR A 8 10.641 7.212 -5.704 1.00 0.00 C ATOM 0 H THR A 8 7.873 6.230 -3.720 1.00 0.00 H new ATOM 0 HA THR A 8 8.070 6.905 -6.571 1.00 0.00 H new ATOM 0 HB THR A 8 10.067 5.457 -6.769 1.00 0.00 H new ATOM 0 HG1 THR A 8 10.288 5.553 -3.914 1.00 0.00 H new ATOM 0 HG21 THR A 8 11.705 6.979 -5.740 1.00 0.00 H new ATOM 0 HG22 THR A 8 10.386 7.872 -6.533 1.00 0.00 H new ATOM 0 HG23 THR A 8 10.409 7.707 -4.761 1.00 0.00 H new ATOM 137 N LEU A 9 6.590 4.684 -5.088 1.00 0.00 N ATOM 138 CA LEU A 9 5.789 3.468 -5.138 1.00 0.00 C ATOM 139 C LEU A 9 4.331 3.759 -4.799 1.00 0.00 C ATOM 140 O LEU A 9 3.596 2.871 -4.373 1.00 0.00 O ATOM 141 CB LEU A 9 6.354 2.426 -4.174 1.00 0.00 C ATOM 142 CG LEU A 9 7.772 1.951 -4.497 1.00 0.00 C ATOM 143 CD1 LEU A 9 8.305 1.079 -3.376 1.00 0.00 C ATOM 144 CD2 LEU A 9 7.799 1.199 -5.819 1.00 0.00 C ATOM 0 H LEU A 9 6.328 5.330 -4.344 1.00 0.00 H new ATOM 0 HA LEU A 9 5.831 3.075 -6.154 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.347 2.843 -3.167 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.690 1.562 -4.166 1.00 0.00 H new ATOM 0 HG LEU A 9 8.415 2.826 -4.590 1.00 0.00 H new ATOM 0 HD11 LEU A 9 9.315 0.749 -3.620 1.00 0.00 H new ATOM 0 HD12 LEU A 9 8.325 1.651 -2.448 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.659 0.210 -3.253 1.00 0.00 H new ATOM 0 HD21 LEU A 9 8.817 0.870 -6.030 1.00 0.00 H new ATOM 0 HD22 LEU A 9 7.142 0.331 -5.757 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.457 1.856 -6.619 1.00 0.00 H new ATOM 156 N LEU A 10 3.933 5.016 -4.975 1.00 0.00 N ATOM 157 CA LEU A 10 2.564 5.453 -4.703 1.00 0.00 C ATOM 158 C LEU A 10 1.551 4.401 -5.140 1.00 0.00 C ATOM 159 O LEU A 10 0.995 3.680 -4.311 1.00 0.00 O ATOM 160 CB LEU A 10 2.276 6.776 -5.422 1.00 0.00 C ATOM 161 CG LEU A 10 3.511 7.577 -5.847 1.00 0.00 C ATOM 162 CD1 LEU A 10 3.096 8.861 -6.551 1.00 0.00 C ATOM 163 CD2 LEU A 10 4.394 7.887 -4.649 1.00 0.00 C ATOM 0 H LEU A 10 4.547 5.759 -5.309 1.00 0.00 H new ATOM 0 HA LEU A 10 2.468 5.597 -3.627 1.00 0.00 H new ATOM 0 HB2 LEU A 10 1.678 6.565 -6.309 1.00 0.00 H new ATOM 0 HB3 LEU A 10 1.667 7.400 -4.768 1.00 0.00 H new ATOM 0 HG LEU A 10 4.087 6.970 -6.545 1.00 0.00 H new ATOM 0 HD11 LEU A 10 3.985 9.418 -6.846 1.00 0.00 H new ATOM 0 HD12 LEU A 10 2.510 8.617 -7.437 1.00 0.00 H new ATOM 0 HD13 LEU A 10 2.495 9.469 -5.875 1.00 0.00 H new ATOM 0 HD21 LEU A 10 5.264 8.456 -4.976 1.00 0.00 H new ATOM 0 HD22 LEU A 10 3.830 8.472 -3.923 1.00 0.00 H new ATOM 0 HD23 LEU A 10 4.722 6.955 -4.188 1.00 0.00 H new ATOM 175 N SER A 11 1.312 4.318 -6.444 1.00 0.00 N ATOM 176 CA SER A 11 0.371 3.343 -6.986 1.00 0.00 C ATOM 177 C SER A 11 0.973 1.944 -6.931 1.00 0.00 C ATOM 178 O SER A 11 0.339 0.964 -7.319 1.00 0.00 O ATOM 179 CB SER A 11 0.005 3.700 -8.428 1.00 0.00 C ATOM 180 OG SER A 11 1.154 3.719 -9.258 1.00 0.00 O ATOM 0 H SER A 11 1.755 4.912 -7.145 1.00 0.00 H new ATOM 0 HA SER A 11 -0.535 3.362 -6.380 1.00 0.00 H new ATOM 0 HB2 SER A 11 -0.714 2.977 -8.813 1.00 0.00 H new ATOM 0 HB3 SER A 11 -0.481 4.676 -8.452 1.00 0.00 H new ATOM 0 HG SER A 11 0.892 3.948 -10.174 1.00 0.00 H new ATOM 186 N ARG A 12 2.206 1.869 -6.443 1.00 0.00 N ATOM 187 CA ARG A 12 2.918 0.604 -6.326 1.00 0.00 C ATOM 188 C ARG A 12 2.935 0.124 -4.879 1.00 0.00 C ATOM 189 O ARG A 12 3.675 -0.796 -4.527 1.00 0.00 O ATOM 190 CB ARG A 12 4.352 0.769 -6.831 1.00 0.00 C ATOM 191 CG ARG A 12 4.445 1.176 -8.292 1.00 0.00 C ATOM 192 CD ARG A 12 5.879 1.488 -8.691 1.00 0.00 C ATOM 193 NE ARG A 12 5.982 1.891 -10.091 1.00 0.00 N ATOM 194 CZ ARG A 12 7.137 2.111 -10.713 1.00 0.00 C ATOM 195 NH1 ARG A 12 8.283 1.966 -10.062 1.00 0.00 N ATOM 196 NH2 ARG A 12 7.146 2.476 -11.988 1.00 0.00 N ATOM 0 H ARG A 12 2.736 2.678 -6.120 1.00 0.00 H new ATOM 0 HA ARG A 12 2.401 -0.140 -6.932 1.00 0.00 H new ATOM 0 HB2 ARG A 12 4.858 1.518 -6.222 1.00 0.00 H new ATOM 0 HB3 ARG A 12 4.887 -0.170 -6.690 1.00 0.00 H new ATOM 0 HG2 ARG A 12 4.057 0.374 -8.920 1.00 0.00 H new ATOM 0 HG3 ARG A 12 3.818 2.050 -8.468 1.00 0.00 H new ATOM 0 HD2 ARG A 12 6.267 2.284 -8.055 1.00 0.00 H new ATOM 0 HD3 ARG A 12 6.502 0.610 -8.520 1.00 0.00 H new ATOM 0 HE ARG A 12 5.119 2.011 -10.622 1.00 0.00 H new ATOM 0 HH11 ARG A 12 8.281 1.685 -9.081 1.00 0.00 H new ATOM 0 HH12 ARG A 12 9.167 2.135 -10.542 1.00 0.00 H new ATOM 0 HH21 ARG A 12 6.267 2.588 -12.493 1.00 0.00 H new ATOM 0 HH22 ARG A 12 8.032 2.644 -12.464 1.00 0.00 H new ATOM 210 N VAL A 13 2.114 0.750 -4.047 1.00 0.00 N ATOM 211 CA VAL A 13 2.039 0.399 -2.634 1.00 0.00 C ATOM 212 C VAL A 13 1.085 -0.763 -2.403 1.00 0.00 C ATOM 213 O VAL A 13 0.886 -1.209 -1.271 1.00 0.00 O ATOM 214 CB VAL A 13 1.587 1.602 -1.785 1.00 0.00 C ATOM 215 CG1 VAL A 13 0.129 1.927 -2.060 1.00 0.00 C ATOM 216 CG2 VAL A 13 1.805 1.324 -0.310 1.00 0.00 C ATOM 0 H VAL A 13 1.489 1.506 -4.326 1.00 0.00 H new ATOM 0 HA VAL A 13 3.042 0.102 -2.327 1.00 0.00 H new ATOM 0 HB VAL A 13 2.190 2.467 -2.062 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -0.175 2.779 -1.452 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.003 2.170 -3.115 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -0.489 1.065 -1.810 1.00 0.00 H new ATOM 0 HG21 VAL A 13 1.480 2.185 0.274 1.00 0.00 H new ATOM 0 HG22 VAL A 13 1.228 0.447 -0.016 1.00 0.00 H new ATOM 0 HG23 VAL A 13 2.864 1.140 -0.127 1.00 0.00 H new ATOM 226 N ASN A 14 0.509 -1.258 -3.484 1.00 0.00 N ATOM 227 CA ASN A 14 -0.437 -2.364 -3.409 1.00 0.00 C ATOM 228 C ASN A 14 -1.593 -2.017 -2.477 1.00 0.00 C ATOM 229 O ASN A 14 -2.323 -2.899 -2.023 1.00 0.00 O ATOM 230 CB ASN A 14 0.262 -3.639 -2.930 1.00 0.00 C ATOM 231 CG ASN A 14 1.220 -4.210 -3.961 1.00 0.00 C ATOM 232 OD1 ASN A 14 1.826 -3.339 -4.761 1.00 0.00 O flip ATOM 233 ND2 ASN A 14 1.414 -5.423 -4.036 1.00 0.00 N flip ATOM 0 H ASN A 14 0.679 -0.912 -4.428 1.00 0.00 H new ATOM 0 HA ASN A 14 -0.835 -2.540 -4.408 1.00 0.00 H new ATOM 0 HB2 ASN A 14 0.809 -3.424 -2.012 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -0.490 -4.389 -2.685 1.00 0.00 H new ATOM 0 HD21 ASN A 14 0.928 -6.057 -3.402 1.00 0.00 H new ATOM 0 HD22 ASN A 14 2.061 -5.794 -4.732 1.00 0.00 H new ATOM 240 N ARG A 15 -1.748 -0.719 -2.207 1.00 0.00 N ATOM 241 CA ARG A 15 -2.804 -0.210 -1.330 1.00 0.00 C ATOM 242 C ARG A 15 -2.983 -1.089 -0.092 1.00 0.00 C ATOM 243 O ARG A 15 -2.082 -1.835 0.289 1.00 0.00 O ATOM 244 CB ARG A 15 -4.130 -0.086 -2.094 1.00 0.00 C ATOM 245 CG ARG A 15 -4.736 -1.417 -2.510 1.00 0.00 C ATOM 246 CD ARG A 15 -6.043 -1.222 -3.262 1.00 0.00 C ATOM 247 NE ARG A 15 -5.865 -0.427 -4.474 1.00 0.00 N ATOM 248 CZ ARG A 15 -6.841 -0.167 -5.338 1.00 0.00 C ATOM 249 NH1 ARG A 15 -8.062 -0.640 -5.125 1.00 0.00 N ATOM 250 NH2 ARG A 15 -6.597 0.565 -6.415 1.00 0.00 N ATOM 0 H ARG A 15 -1.145 0.009 -2.590 1.00 0.00 H new ATOM 0 HA ARG A 15 -2.499 0.780 -0.992 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -4.847 0.448 -1.471 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.968 0.521 -2.985 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -4.030 -1.959 -3.139 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -4.911 -2.031 -1.626 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -6.458 -2.195 -3.525 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -6.766 -0.732 -2.610 1.00 0.00 H new ATOM 0 HE ARG A 15 -4.938 -0.049 -4.669 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -8.253 -1.204 -4.297 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -8.810 -0.439 -5.789 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -5.659 0.930 -6.582 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -7.347 0.764 -7.077 1.00 0.00 H new ATOM 264 N HIS A 16 -4.149 -0.982 0.539 1.00 0.00 N ATOM 265 CA HIS A 16 -4.446 -1.766 1.733 1.00 0.00 C ATOM 266 C HIS A 16 -4.770 -3.211 1.370 1.00 0.00 C ATOM 267 O HIS A 16 -5.579 -3.470 0.479 1.00 0.00 O ATOM 268 CB HIS A 16 -5.618 -1.144 2.497 1.00 0.00 C ATOM 269 CG HIS A 16 -5.363 0.263 2.941 1.00 0.00 C ATOM 270 ND1 HIS A 16 -5.858 1.364 2.273 1.00 0.00 N ATOM 271 CD2 HIS A 16 -4.662 0.747 3.995 1.00 0.00 C ATOM 272 CE1 HIS A 16 -5.471 2.464 2.896 1.00 0.00 C ATOM 273 NE2 HIS A 16 -4.746 2.116 3.942 1.00 0.00 N ATOM 0 H HIS A 16 -4.902 -0.361 0.244 1.00 0.00 H new ATOM 0 HA HIS A 16 -3.561 -1.761 2.370 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -6.505 -1.161 1.863 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -5.839 -1.758 3.370 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -4.136 0.165 4.737 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -5.708 3.475 2.599 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -4.317 2.761 4.605 1.00 0.00 H new ATOM 282 N SER A 17 -4.132 -4.147 2.065 1.00 0.00 N ATOM 283 CA SER A 17 -4.352 -5.567 1.815 1.00 0.00 C ATOM 284 C SER A 17 -4.343 -6.359 3.119 1.00 0.00 C ATOM 285 O SER A 17 -3.987 -5.833 4.173 1.00 0.00 O ATOM 286 CB SER A 17 -3.280 -6.110 0.868 1.00 0.00 C ATOM 287 OG SER A 17 -3.313 -5.438 -0.379 1.00 0.00 O ATOM 0 H SER A 17 -3.459 -3.948 2.805 1.00 0.00 H new ATOM 0 HA SER A 17 -5.331 -5.681 1.350 1.00 0.00 H new ATOM 0 HB2 SER A 17 -2.296 -5.992 1.322 1.00 0.00 H new ATOM 0 HB3 SER A 17 -3.434 -7.178 0.713 1.00 0.00 H new ATOM 0 HG SER A 17 -2.617 -5.802 -0.965 1.00 0.00 H new ATOM 293 N THR A 18 -4.738 -7.625 3.038 1.00 0.00 N ATOM 294 CA THR A 18 -4.775 -8.491 4.210 1.00 0.00 C ATOM 295 C THR A 18 -3.593 -9.454 4.220 1.00 0.00 C ATOM 296 O THR A 18 -3.318 -10.126 3.225 1.00 0.00 O ATOM 297 CB THR A 18 -6.085 -9.302 4.267 1.00 0.00 C ATOM 298 OG1 THR A 18 -7.210 -8.415 4.256 1.00 0.00 O ATOM 299 CG2 THR A 18 -6.133 -10.171 5.515 1.00 0.00 C ATOM 0 H THR A 18 -5.037 -8.074 2.172 1.00 0.00 H new ATOM 0 HA THR A 18 -4.719 -7.843 5.085 1.00 0.00 H new ATOM 0 HB THR A 18 -6.122 -9.950 3.391 1.00 0.00 H new ATOM 0 HG1 THR A 18 -8.039 -8.937 4.291 1.00 0.00 H new ATOM 0 HG21 THR A 18 -7.067 -10.733 5.531 1.00 0.00 H new ATOM 0 HG22 THR A 18 -5.292 -10.865 5.508 1.00 0.00 H new ATOM 0 HG23 THR A 18 -6.074 -9.539 6.401 1.00 0.00 H new ATOM 307 N ALA A 19 -2.895 -9.515 5.350 1.00 0.00 N ATOM 308 CA ALA A 19 -1.742 -10.395 5.491 1.00 0.00 C ATOM 309 C ALA A 19 -2.039 -11.537 6.458 1.00 0.00 C ATOM 310 O ALA A 19 -2.272 -11.313 7.646 1.00 0.00 O ATOM 311 CB ALA A 19 -0.529 -9.606 5.962 1.00 0.00 C ATOM 0 H ALA A 19 -3.109 -8.964 6.182 1.00 0.00 H new ATOM 0 HA ALA A 19 -1.524 -10.826 4.514 1.00 0.00 H new ATOM 0 HB1 ALA A 19 0.324 -10.277 6.063 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -0.296 -8.829 5.234 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -0.746 -9.147 6.927 1.00 0.00 H new ATOM 317 N ILE A 20 -2.030 -12.761 5.940 1.00 0.00 N ATOM 318 CA ILE A 20 -2.299 -13.939 6.757 1.00 0.00 C ATOM 319 C ILE A 20 -1.005 -14.525 7.311 1.00 0.00 C ATOM 320 O ILE A 20 -0.072 -14.815 6.560 1.00 0.00 O ATOM 321 CB ILE A 20 -3.046 -15.028 5.955 1.00 0.00 C ATOM 322 CG1 ILE A 20 -4.418 -14.518 5.499 1.00 0.00 C ATOM 323 CG2 ILE A 20 -3.201 -16.292 6.788 1.00 0.00 C ATOM 324 CD1 ILE A 20 -4.358 -13.573 4.319 1.00 0.00 C ATOM 0 H ILE A 20 -1.839 -12.963 4.959 1.00 0.00 H new ATOM 0 HA ILE A 20 -2.933 -13.614 7.582 1.00 0.00 H new ATOM 0 HB ILE A 20 -2.455 -15.266 5.070 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -5.044 -15.371 5.237 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -4.903 -14.011 6.334 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -3.729 -17.048 6.207 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -2.216 -16.669 7.064 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -3.769 -16.066 7.691 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -5.367 -13.256 4.055 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -3.760 -12.700 4.582 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -3.904 -14.081 3.469 1.00 0.00 H new ATOM 336 N GLY A 21 -0.956 -14.699 8.628 1.00 0.00 N ATOM 337 CA GLY A 21 0.228 -15.250 9.260 1.00 0.00 C ATOM 338 C GLY A 21 1.159 -14.175 9.786 1.00 0.00 C ATOM 339 O GLY A 21 2.177 -13.870 9.166 1.00 0.00 O ATOM 0 H GLY A 21 -1.715 -14.468 9.269 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -0.072 -15.900 10.082 1.00 0.00 H new ATOM 0 HA3 GLY A 21 0.764 -15.871 8.542 1.00 0.00 H new ATOM 343 N ARG A 22 0.809 -13.602 10.933 1.00 0.00 N ATOM 344 CA ARG A 22 1.621 -12.555 11.544 1.00 0.00 C ATOM 345 C ARG A 22 2.606 -13.146 12.548 1.00 0.00 C ATOM 346 O ARG A 22 2.228 -13.295 13.729 1.00 0.00 O ATOM 347 CB ARG A 22 0.727 -11.523 12.235 1.00 0.00 C ATOM 348 CG ARG A 22 -0.247 -10.834 11.291 1.00 0.00 C ATOM 349 CD ARG A 22 -1.114 -9.825 12.025 1.00 0.00 C ATOM 350 NE ARG A 22 -0.319 -8.774 12.655 1.00 0.00 N ATOM 351 CZ ARG A 22 -0.843 -7.762 13.338 1.00 0.00 C ATOM 352 NH1 ARG A 22 -2.157 -7.662 13.481 1.00 0.00 N ATOM 353 NH2 ARG A 22 -0.051 -6.847 13.882 1.00 0.00 N ATOM 354 OXT ARG A 22 3.746 -13.456 12.144 1.00 0.00 O ATOM 0 H ARG A 22 -0.031 -13.845 11.458 1.00 0.00 H new ATOM 0 HA ARG A 22 2.187 -12.062 10.754 1.00 0.00 H new ATOM 0 HB2 ARG A 22 0.165 -12.015 13.029 1.00 0.00 H new ATOM 0 HB3 ARG A 22 1.355 -10.769 12.709 1.00 0.00 H new ATOM 0 HG2 ARG A 22 0.307 -10.331 10.498 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -0.881 -11.580 10.812 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -1.819 -9.376 11.325 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -1.703 -10.338 12.785 1.00 0.00 H new ATOM 0 HE ARG A 22 0.696 -8.820 12.566 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -2.770 -8.364 13.066 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -2.555 -6.883 14.006 1.00 0.00 H new ATOM 0 HH21 ARG A 22 0.961 -6.920 13.776 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -0.454 -6.070 14.406 1.00 0.00 H new TER 368 ARG A 22