USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=6 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 : amide:sc= -1.15! K(o=-1.2!,f=-0.55) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot -78:sc= -1.67! USER MOD Single : A 8 THR OG1 : rot -91:sc= 0.749 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -0.737 K(o=-0.74,f=0.007) USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 17 SER OG : rot 3:sc= 0.711 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 7.123 -1.651 9.614 1.00 0.00 C HETATM 2 O ACE A 0 5.978 -1.892 9.233 1.00 0.00 O HETATM 3 CH3 ACE A 0 7.820 -2.560 10.588 1.00 0.00 C HETATM 0 H1 ACE A 0 8.729 -2.953 10.132 1.00 0.00 H new HETATM 0 H2 ACE A 0 8.078 -2.001 11.487 1.00 0.00 H new HETATM 0 H3 ACE A 0 7.160 -3.386 10.851 1.00 0.00 H new ATOM 7 N MET A 1 7.815 -0.594 9.202 1.00 0.00 N ATOM 8 CA MET A 1 7.256 0.367 8.257 1.00 0.00 C ATOM 9 C MET A 1 7.594 -0.018 6.821 1.00 0.00 C ATOM 10 O MET A 1 8.738 0.117 6.387 1.00 0.00 O ATOM 11 CB MET A 1 7.780 1.775 8.552 1.00 0.00 C ATOM 12 CG MET A 1 7.277 2.360 9.862 1.00 0.00 C ATOM 13 SD MET A 1 7.917 1.491 11.307 1.00 0.00 S ATOM 14 CE MET A 1 7.173 2.441 12.630 1.00 0.00 C ATOM 0 H MET A 1 8.764 -0.381 9.508 1.00 0.00 H new ATOM 0 HA MET A 1 6.172 0.357 8.373 1.00 0.00 H new ATOM 0 HB2 MET A 1 8.870 1.749 8.572 1.00 0.00 H new ATOM 0 HB3 MET A 1 7.492 2.437 7.736 1.00 0.00 H new ATOM 0 HG2 MET A 1 7.563 3.410 9.919 1.00 0.00 H new ATOM 0 HG3 MET A 1 6.188 2.325 9.876 1.00 0.00 H new ATOM 0 HE1 MET A 1 7.475 2.025 13.591 1.00 0.00 H new ATOM 0 HE2 MET A 1 7.503 3.478 12.563 1.00 0.00 H new ATOM 0 HE3 MET A 1 6.087 2.399 12.542 1.00 0.00 H new ATOM 24 N ASN A 2 6.594 -0.502 6.091 1.00 0.00 N ATOM 25 CA ASN A 2 6.792 -0.902 4.702 1.00 0.00 C ATOM 26 C ASN A 2 6.000 0.005 3.765 1.00 0.00 C ATOM 27 O ASN A 2 5.700 -0.366 2.629 1.00 0.00 O ATOM 28 CB ASN A 2 6.372 -2.359 4.496 1.00 0.00 C ATOM 29 CG ASN A 2 7.071 -3.011 3.313 1.00 0.00 C ATOM 30 OD1 ASN A 2 7.248 -4.229 3.282 1.00 0.00 O ATOM 31 ND2 ASN A 2 7.481 -2.207 2.334 1.00 0.00 N ATOM 0 H ASN A 2 5.642 -0.626 6.436 1.00 0.00 H new ATOM 0 HA ASN A 2 7.853 -0.807 4.470 1.00 0.00 H new ATOM 0 HB2 ASN A 2 6.591 -2.927 5.400 1.00 0.00 H new ATOM 0 HB3 ASN A 2 5.293 -2.404 4.345 1.00 0.00 H new ATOM 0 HD21 ASN A 2 7.960 -2.596 1.522 1.00 0.00 H new ATOM 0 HD22 ASN A 2 7.316 -1.202 2.396 1.00 0.00 H new ATOM 38 N TRP A 3 5.654 1.194 4.246 1.00 0.00 N ATOM 39 CA TRP A 3 4.910 2.143 3.431 1.00 0.00 C ATOM 40 C TRP A 3 5.808 2.764 2.391 1.00 0.00 C ATOM 41 O TRP A 3 5.338 3.495 1.524 1.00 0.00 O ATOM 42 CB TRP A 3 4.312 3.254 4.275 1.00 0.00 C ATOM 43 CG TRP A 3 5.329 4.058 5.016 1.00 0.00 C ATOM 44 CD1 TRP A 3 5.771 3.835 6.276 1.00 0.00 C ATOM 45 CD2 TRP A 3 6.032 5.207 4.539 1.00 0.00 C ATOM 46 NE1 TRP A 3 6.681 4.798 6.638 1.00 0.00 N ATOM 47 CE2 TRP A 3 6.860 5.651 5.581 1.00 0.00 C ATOM 48 CE3 TRP A 3 6.035 5.910 3.338 1.00 0.00 C ATOM 49 CZ2 TRP A 3 7.675 6.768 5.454 1.00 0.00 C ATOM 50 CZ3 TRP A 3 6.848 7.016 3.209 1.00 0.00 C ATOM 51 CH2 TRP A 3 7.657 7.439 4.264 1.00 0.00 C ATOM 0 H TRP A 3 5.875 1.520 5.187 1.00 0.00 H new ATOM 0 HA TRP A 3 4.105 1.588 2.950 1.00 0.00 H new ATOM 0 HB2 TRP A 3 3.736 3.918 3.631 1.00 0.00 H new ATOM 0 HB3 TRP A 3 3.614 2.819 4.990 1.00 0.00 H new ATOM 0 HD1 TRP A 3 5.454 3.017 6.906 1.00 0.00 H new ATOM 0 HE1 TRP A 3 7.146 4.867 7.543 1.00 0.00 H new ATOM 0 HE3 TRP A 3 5.408 5.593 2.517 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 8.303 7.096 6.269 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 6.859 7.563 2.278 1.00 0.00 H new ATOM 0 HH2 TRP A 3 8.280 8.312 4.138 1.00 0.00 H new ATOM 62 N THR A 4 7.101 2.487 2.500 1.00 0.00 N ATOM 63 CA THR A 4 8.068 3.029 1.568 1.00 0.00 C ATOM 64 C THR A 4 7.617 2.776 0.132 1.00 0.00 C ATOM 65 O THR A 4 8.041 1.812 -0.506 1.00 0.00 O ATOM 66 CB THR A 4 9.468 2.420 1.785 1.00 0.00 C ATOM 67 OG1 THR A 4 9.893 2.645 3.134 1.00 0.00 O ATOM 68 CG2 THR A 4 10.482 3.023 0.825 1.00 0.00 C ATOM 0 H THR A 4 7.499 1.890 3.225 1.00 0.00 H new ATOM 0 HA THR A 4 8.131 4.102 1.748 1.00 0.00 H new ATOM 0 HB THR A 4 9.405 1.349 1.593 1.00 0.00 H new ATOM 0 HG1 THR A 4 10.782 2.254 3.266 1.00 0.00 H new ATOM 0 HG21 THR A 4 11.460 2.575 1.000 1.00 0.00 H new ATOM 0 HG22 THR A 4 10.172 2.827 -0.202 1.00 0.00 H new ATOM 0 HG23 THR A 4 10.541 4.099 0.987 1.00 0.00 H new ATOM 76 N GLY A 5 6.742 3.645 -0.361 1.00 0.00 N ATOM 77 CA GLY A 5 6.221 3.497 -1.703 1.00 0.00 C ATOM 78 C GLY A 5 4.871 4.177 -1.890 1.00 0.00 C ATOM 79 O GLY A 5 4.092 3.780 -2.753 1.00 0.00 O ATOM 0 H GLY A 5 6.384 4.452 0.149 1.00 0.00 H new ATOM 0 HA2 GLY A 5 6.935 3.915 -2.413 1.00 0.00 H new ATOM 0 HA3 GLY A 5 6.124 2.436 -1.935 1.00 0.00 H new ATOM 83 N LEU A 6 4.585 5.186 -1.066 1.00 0.00 N ATOM 84 CA LEU A 6 3.327 5.934 -1.161 1.00 0.00 C ATOM 85 C LEU A 6 3.590 7.376 -1.571 1.00 0.00 C ATOM 86 O LEU A 6 2.714 8.234 -1.466 1.00 0.00 O ATOM 87 CB LEU A 6 2.595 5.922 0.183 1.00 0.00 C ATOM 88 CG LEU A 6 3.465 6.250 1.403 1.00 0.00 C ATOM 89 CD1 LEU A 6 3.901 7.710 1.409 1.00 0.00 C ATOM 90 CD2 LEU A 6 2.740 5.926 2.698 1.00 0.00 C ATOM 0 H LEU A 6 5.207 5.506 -0.324 1.00 0.00 H new ATOM 0 HA LEU A 6 2.707 5.452 -1.917 1.00 0.00 H new ATOM 0 HB2 LEU A 6 1.775 6.639 0.138 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.151 4.937 0.328 1.00 0.00 H new ATOM 0 HG LEU A 6 4.356 5.626 1.331 1.00 0.00 H new ATOM 0 HD11 LEU A 6 4.515 7.903 2.289 1.00 0.00 H new ATOM 0 HD12 LEU A 6 4.479 7.921 0.509 1.00 0.00 H new ATOM 0 HD13 LEU A 6 3.021 8.352 1.433 1.00 0.00 H new ATOM 0 HD21 LEU A 6 3.382 6.169 3.545 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.823 6.512 2.758 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.495 4.864 2.722 1.00 0.00 H new ATOM 102 N TYR A 7 4.798 7.627 -2.043 1.00 0.00 N ATOM 103 CA TYR A 7 5.204 8.968 -2.436 1.00 0.00 C ATOM 104 C TYR A 7 5.969 8.982 -3.763 1.00 0.00 C ATOM 105 O TYR A 7 5.618 9.730 -4.676 1.00 0.00 O ATOM 106 CB TYR A 7 6.068 9.575 -1.331 1.00 0.00 C ATOM 107 CG TYR A 7 7.181 8.658 -0.894 1.00 0.00 C ATOM 108 CD1 TYR A 7 6.892 7.399 -0.395 1.00 0.00 C ATOM 109 CD2 TYR A 7 8.514 9.030 -1.009 1.00 0.00 C ATOM 110 CE1 TYR A 7 7.883 6.539 -0.025 1.00 0.00 C ATOM 111 CE2 TYR A 7 9.525 8.167 -0.630 1.00 0.00 C ATOM 112 CZ TYR A 7 9.204 6.919 -0.139 1.00 0.00 C ATOM 113 OH TYR A 7 10.203 6.052 0.235 1.00 0.00 O ATOM 0 H TYR A 7 5.520 6.917 -2.165 1.00 0.00 H new ATOM 0 HA TYR A 7 4.301 9.560 -2.582 1.00 0.00 H new ATOM 0 HB2 TYR A 7 6.494 10.515 -1.683 1.00 0.00 H new ATOM 0 HB3 TYR A 7 5.439 9.812 -0.473 1.00 0.00 H new ATOM 0 HD1 TYR A 7 5.861 7.092 -0.297 1.00 0.00 H new ATOM 0 HD2 TYR A 7 8.764 10.006 -1.399 1.00 0.00 H new ATOM 0 HE1 TYR A 7 7.634 5.560 0.357 1.00 0.00 H new ATOM 0 HE2 TYR A 7 10.559 8.468 -0.718 1.00 0.00 H new ATOM 0 HH TYR A 7 10.286 6.050 1.211 1.00 0.00 H new ATOM 123 N THR A 8 7.012 8.158 -3.867 1.00 0.00 N ATOM 124 CA THR A 8 7.828 8.113 -5.081 1.00 0.00 C ATOM 125 C THR A 8 7.572 6.863 -5.911 1.00 0.00 C ATOM 126 O THR A 8 8.114 6.715 -7.008 1.00 0.00 O ATOM 127 CB THR A 8 9.329 8.190 -4.750 1.00 0.00 C ATOM 128 OG1 THR A 8 9.664 7.209 -3.759 1.00 0.00 O ATOM 129 CG2 THR A 8 9.703 9.577 -4.247 1.00 0.00 C ATOM 0 H THR A 8 7.310 7.517 -3.132 1.00 0.00 H new ATOM 0 HA THR A 8 7.535 8.983 -5.668 1.00 0.00 H new ATOM 0 HB THR A 8 9.890 7.989 -5.663 1.00 0.00 H new ATOM 0 HG1 THR A 8 9.574 7.602 -2.866 1.00 0.00 H new ATOM 0 HG21 THR A 8 10.769 9.607 -4.020 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.475 10.316 -5.015 1.00 0.00 H new ATOM 0 HG23 THR A 8 9.133 9.803 -3.346 1.00 0.00 H new ATOM 137 N LEU A 9 6.750 5.971 -5.391 1.00 0.00 N ATOM 138 CA LEU A 9 6.424 4.732 -6.093 1.00 0.00 C ATOM 139 C LEU A 9 4.924 4.593 -6.261 1.00 0.00 C ATOM 140 O LEU A 9 4.425 4.357 -7.361 1.00 0.00 O ATOM 141 CB LEU A 9 6.982 3.517 -5.347 1.00 0.00 C ATOM 142 CG LEU A 9 8.472 3.223 -5.566 1.00 0.00 C ATOM 143 CD1 LEU A 9 8.781 3.083 -7.051 1.00 0.00 C ATOM 144 CD2 LEU A 9 9.338 4.303 -4.937 1.00 0.00 C ATOM 0 H LEU A 9 6.293 6.076 -4.485 1.00 0.00 H new ATOM 0 HA LEU A 9 6.887 4.775 -7.079 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.813 3.661 -4.280 1.00 0.00 H new ATOM 0 HB3 LEU A 9 6.410 2.638 -5.645 1.00 0.00 H new ATOM 0 HG LEU A 9 8.704 2.277 -5.077 1.00 0.00 H new ATOM 0 HD11 LEU A 9 9.843 2.875 -7.184 1.00 0.00 H new ATOM 0 HD12 LEU A 9 8.196 2.264 -7.469 1.00 0.00 H new ATOM 0 HD13 LEU A 9 8.526 4.010 -7.565 1.00 0.00 H new ATOM 0 HD21 LEU A 9 10.389 4.071 -5.106 1.00 0.00 H new ATOM 0 HD22 LEU A 9 9.102 5.267 -5.388 1.00 0.00 H new ATOM 0 HD23 LEU A 9 9.144 4.346 -3.865 1.00 0.00 H new ATOM 156 N LEU A 10 4.227 4.756 -5.154 1.00 0.00 N ATOM 157 CA LEU A 10 2.768 4.670 -5.111 1.00 0.00 C ATOM 158 C LEU A 10 2.270 3.266 -5.441 1.00 0.00 C ATOM 159 O LEU A 10 1.738 2.572 -4.575 1.00 0.00 O ATOM 160 CB LEU A 10 2.162 5.705 -6.056 1.00 0.00 C ATOM 161 CG LEU A 10 2.881 7.058 -6.047 1.00 0.00 C ATOM 162 CD1 LEU A 10 2.063 8.104 -6.790 1.00 0.00 C ATOM 163 CD2 LEU A 10 3.171 7.508 -4.620 1.00 0.00 C ATOM 0 H LEU A 10 4.654 4.954 -4.249 1.00 0.00 H new ATOM 0 HA LEU A 10 2.445 4.886 -4.093 1.00 0.00 H new ATOM 0 HB2 LEU A 10 2.174 5.306 -7.070 1.00 0.00 H new ATOM 0 HB3 LEU A 10 1.117 5.859 -5.787 1.00 0.00 H new ATOM 0 HG LEU A 10 3.834 6.942 -6.563 1.00 0.00 H new ATOM 0 HD11 LEU A 10 2.590 9.058 -6.773 1.00 0.00 H new ATOM 0 HD12 LEU A 10 1.920 7.787 -7.823 1.00 0.00 H new ATOM 0 HD13 LEU A 10 1.092 8.217 -6.307 1.00 0.00 H new ATOM 0 HD21 LEU A 10 3.682 8.471 -4.639 1.00 0.00 H new ATOM 0 HD22 LEU A 10 2.234 7.605 -4.072 1.00 0.00 H new ATOM 0 HD23 LEU A 10 3.805 6.771 -4.128 1.00 0.00 H new ATOM 175 N SER A 11 2.434 2.853 -6.693 1.00 0.00 N ATOM 176 CA SER A 11 2.007 1.524 -7.120 1.00 0.00 C ATOM 177 C SER A 11 2.722 0.439 -6.316 1.00 0.00 C ATOM 178 O SER A 11 2.366 -0.738 -6.388 1.00 0.00 O ATOM 179 CB SER A 11 2.280 1.333 -8.613 1.00 0.00 C ATOM 180 OG SER A 11 3.661 1.468 -8.900 1.00 0.00 O ATOM 0 H SER A 11 2.858 3.417 -7.429 1.00 0.00 H new ATOM 0 HA SER A 11 0.935 1.438 -6.940 1.00 0.00 H new ATOM 0 HB2 SER A 11 1.935 0.348 -8.926 1.00 0.00 H new ATOM 0 HB3 SER A 11 1.713 2.066 -9.186 1.00 0.00 H new ATOM 0 HG SER A 11 3.810 1.340 -9.860 1.00 0.00 H new ATOM 186 N ARG A 12 3.732 0.846 -5.553 1.00 0.00 N ATOM 187 CA ARG A 12 4.504 -0.081 -4.731 1.00 0.00 C ATOM 188 C ARG A 12 3.784 -0.364 -3.417 1.00 0.00 C ATOM 189 O ARG A 12 4.270 -1.115 -2.571 1.00 0.00 O ATOM 190 CB ARG A 12 5.894 0.501 -4.461 1.00 0.00 C ATOM 191 CG ARG A 12 6.840 -0.442 -3.735 1.00 0.00 C ATOM 192 CD ARG A 12 8.193 0.210 -3.497 1.00 0.00 C ATOM 193 NE ARG A 12 9.104 -0.669 -2.768 1.00 0.00 N ATOM 194 CZ ARG A 12 10.364 -0.354 -2.485 1.00 0.00 C ATOM 195 NH1 ARG A 12 10.862 0.814 -2.870 1.00 0.00 N ATOM 196 NH2 ARG A 12 11.129 -1.207 -1.818 1.00 0.00 N ATOM 0 H ARG A 12 4.036 1.817 -5.487 1.00 0.00 H new ATOM 0 HA ARG A 12 4.610 -1.022 -5.270 1.00 0.00 H new ATOM 0 HB2 ARG A 12 6.345 0.788 -5.411 1.00 0.00 H new ATOM 0 HB3 ARG A 12 5.785 1.411 -3.872 1.00 0.00 H new ATOM 0 HG2 ARG A 12 6.403 -0.736 -2.781 1.00 0.00 H new ATOM 0 HG3 ARG A 12 6.970 -1.352 -4.320 1.00 0.00 H new ATOM 0 HD2 ARG A 12 8.639 0.480 -4.454 1.00 0.00 H new ATOM 0 HD3 ARG A 12 8.056 1.135 -2.937 1.00 0.00 H new ATOM 0 HE ARG A 12 8.753 -1.576 -2.459 1.00 0.00 H new ATOM 0 HH11 ARG A 12 10.278 1.473 -3.385 1.00 0.00 H new ATOM 0 HH12 ARG A 12 11.829 1.053 -2.651 1.00 0.00 H new ATOM 0 HH21 ARG A 12 10.751 -2.107 -1.521 1.00 0.00 H new ATOM 0 HH22 ARG A 12 12.096 -0.964 -1.602 1.00 0.00 H new ATOM 210 N VAL A 13 2.612 0.236 -3.264 1.00 0.00 N ATOM 211 CA VAL A 13 1.810 0.072 -2.064 1.00 0.00 C ATOM 212 C VAL A 13 0.325 0.078 -2.401 1.00 0.00 C ATOM 213 O VAL A 13 -0.264 1.135 -2.626 1.00 0.00 O ATOM 214 CB VAL A 13 2.092 1.187 -1.041 1.00 0.00 C ATOM 215 CG1 VAL A 13 1.209 1.020 0.183 1.00 0.00 C ATOM 216 CG2 VAL A 13 3.561 1.201 -0.649 1.00 0.00 C ATOM 0 H VAL A 13 2.194 0.847 -3.965 1.00 0.00 H new ATOM 0 HA VAL A 13 2.084 -0.888 -1.627 1.00 0.00 H new ATOM 0 HB VAL A 13 1.858 2.145 -1.505 1.00 0.00 H new ATOM 0 HG11 VAL A 13 1.421 1.817 0.896 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.162 1.069 -0.115 1.00 0.00 H new ATOM 0 HG13 VAL A 13 1.409 0.054 0.647 1.00 0.00 H new ATOM 0 HG21 VAL A 13 3.737 1.997 0.075 1.00 0.00 H new ATOM 0 HG22 VAL A 13 3.828 0.242 -0.206 1.00 0.00 H new ATOM 0 HG23 VAL A 13 4.172 1.374 -1.535 1.00 0.00 H new ATOM 226 N ASN A 14 -0.270 -1.108 -2.447 1.00 0.00 N ATOM 227 CA ASN A 14 -1.689 -1.241 -2.751 1.00 0.00 C ATOM 228 C ASN A 14 -2.524 -0.373 -1.815 1.00 0.00 C ATOM 229 O ASN A 14 -2.859 -0.783 -0.704 1.00 0.00 O ATOM 230 CB ASN A 14 -2.121 -2.704 -2.631 1.00 0.00 C ATOM 231 CG ASN A 14 -1.300 -3.621 -3.518 1.00 0.00 C ATOM 232 OD1 ASN A 14 -1.678 -3.905 -4.655 1.00 0.00 O ATOM 233 ND2 ASN A 14 -0.168 -4.086 -3.001 1.00 0.00 N ATOM 0 H ASN A 14 0.209 -1.992 -2.277 1.00 0.00 H new ATOM 0 HA ASN A 14 -1.853 -0.905 -3.775 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -2.026 -3.025 -1.594 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -3.174 -2.793 -2.897 1.00 0.00 H new ATOM 0 HD21 ASN A 14 0.427 -4.705 -3.551 1.00 0.00 H new ATOM 0 HD22 ASN A 14 0.106 -3.824 -2.054 1.00 0.00 H new ATOM 240 N ARG A 15 -2.848 0.834 -2.270 1.00 0.00 N ATOM 241 CA ARG A 15 -3.635 1.766 -1.472 1.00 0.00 C ATOM 242 C ARG A 15 -5.017 1.194 -1.172 1.00 0.00 C ATOM 243 O ARG A 15 -5.767 0.846 -2.083 1.00 0.00 O ATOM 244 CB ARG A 15 -3.769 3.105 -2.201 1.00 0.00 C ATOM 245 CG ARG A 15 -4.541 4.152 -1.414 1.00 0.00 C ATOM 246 CD ARG A 15 -4.608 5.475 -2.161 1.00 0.00 C ATOM 247 NE ARG A 15 -3.281 6.030 -2.409 1.00 0.00 N ATOM 248 CZ ARG A 15 -3.071 7.231 -2.943 1.00 0.00 C ATOM 249 NH1 ARG A 15 -4.099 7.997 -3.284 1.00 0.00 N ATOM 250 NH2 ARG A 15 -1.833 7.664 -3.136 1.00 0.00 N ATOM 0 H ARG A 15 -2.577 1.189 -3.187 1.00 0.00 H new ATOM 0 HA ARG A 15 -3.117 1.925 -0.527 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.774 3.490 -2.422 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -4.267 2.941 -3.157 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -5.551 3.791 -1.220 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -4.065 4.304 -0.445 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -5.124 5.330 -3.110 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -5.197 6.188 -1.584 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.469 5.466 -2.159 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -5.053 7.666 -3.137 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -3.936 8.917 -3.693 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -1.041 7.077 -2.875 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -1.673 8.584 -3.545 1.00 0.00 H new ATOM 264 N HIS A 16 -5.347 1.103 0.113 1.00 0.00 N ATOM 265 CA HIS A 16 -6.638 0.575 0.535 1.00 0.00 C ATOM 266 C HIS A 16 -7.723 1.641 0.424 1.00 0.00 C ATOM 267 O HIS A 16 -7.473 2.820 0.679 1.00 0.00 O ATOM 268 CB HIS A 16 -6.557 0.061 1.973 1.00 0.00 C ATOM 269 CG HIS A 16 -5.559 -1.038 2.161 1.00 0.00 C ATOM 270 ND1 HIS A 16 -4.286 -0.825 2.650 1.00 0.00 N ATOM 271 CD2 HIS A 16 -5.650 -2.369 1.926 1.00 0.00 C ATOM 272 CE1 HIS A 16 -3.640 -1.974 2.707 1.00 0.00 C ATOM 273 NE2 HIS A 16 -4.445 -2.926 2.274 1.00 0.00 N ATOM 0 H HIS A 16 -4.737 1.388 0.879 1.00 0.00 H new ATOM 0 HA HIS A 16 -6.898 -0.253 -0.125 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -6.300 0.890 2.632 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -7.540 -0.296 2.278 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -6.510 -2.894 1.537 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -2.625 -2.112 3.050 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -4.209 -3.916 2.209 1.00 0.00 H new ATOM 282 N SER A 17 -8.925 1.215 0.038 1.00 0.00 N ATOM 283 CA SER A 17 -10.060 2.124 -0.111 1.00 0.00 C ATOM 284 C SER A 17 -9.690 3.334 -0.966 1.00 0.00 C ATOM 285 O SER A 17 -8.663 3.338 -1.643 1.00 0.00 O ATOM 286 CB SER A 17 -10.564 2.583 1.261 1.00 0.00 C ATOM 287 OG SER A 17 -9.592 3.367 1.931 1.00 0.00 O ATOM 0 H SER A 17 -9.138 0.241 -0.178 1.00 0.00 H new ATOM 0 HA SER A 17 -10.858 1.580 -0.617 1.00 0.00 H new ATOM 0 HB2 SER A 17 -11.480 3.161 1.139 1.00 0.00 H new ATOM 0 HB3 SER A 17 -10.814 1.713 1.868 1.00 0.00 H new ATOM 0 HG SER A 17 -8.810 3.484 1.352 1.00 0.00 H new ATOM 293 N THR A 18 -10.540 4.356 -0.935 1.00 0.00 N ATOM 294 CA THR A 18 -10.303 5.570 -1.706 1.00 0.00 C ATOM 295 C THR A 18 -9.823 6.706 -0.809 1.00 0.00 C ATOM 296 O THR A 18 -9.131 7.617 -1.262 1.00 0.00 O ATOM 297 CB THR A 18 -11.574 6.022 -2.451 1.00 0.00 C ATOM 298 OG1 THR A 18 -11.318 7.234 -3.168 1.00 0.00 O ATOM 299 CG2 THR A 18 -12.726 6.235 -1.480 1.00 0.00 C ATOM 0 H THR A 18 -11.398 4.367 -0.384 1.00 0.00 H new ATOM 0 HA THR A 18 -9.529 5.334 -2.436 1.00 0.00 H new ATOM 0 HB THR A 18 -11.853 5.237 -3.154 1.00 0.00 H new ATOM 0 HG1 THR A 18 -12.131 7.513 -3.640 1.00 0.00 H new ATOM 0 HG21 THR A 18 -13.611 6.554 -2.030 1.00 0.00 H new ATOM 0 HG22 THR A 18 -12.939 5.302 -0.958 1.00 0.00 H new ATOM 0 HG23 THR A 18 -12.454 7.002 -0.755 1.00 0.00 H new ATOM 307 N ALA A 19 -10.196 6.645 0.465 1.00 0.00 N ATOM 308 CA ALA A 19 -9.804 7.667 1.427 1.00 0.00 C ATOM 309 C ALA A 19 -8.889 7.088 2.502 1.00 0.00 C ATOM 310 O ALA A 19 -8.609 5.890 2.511 1.00 0.00 O ATOM 311 CB ALA A 19 -11.036 8.293 2.062 1.00 0.00 C ATOM 0 H ALA A 19 -10.770 5.897 0.855 1.00 0.00 H new ATOM 0 HA ALA A 19 -9.250 8.440 0.894 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -10.729 9.055 2.779 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -11.652 8.751 1.288 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -11.612 7.523 2.576 1.00 0.00 H new ATOM 317 N ILE A 20 -8.429 7.947 3.405 1.00 0.00 N ATOM 318 CA ILE A 20 -7.546 7.520 4.485 1.00 0.00 C ATOM 319 C ILE A 20 -8.341 7.204 5.749 1.00 0.00 C ATOM 320 O ILE A 20 -9.296 7.906 6.086 1.00 0.00 O ATOM 321 CB ILE A 20 -6.487 8.595 4.804 1.00 0.00 C ATOM 322 CG1 ILE A 20 -5.559 8.116 5.924 1.00 0.00 C ATOM 323 CG2 ILE A 20 -7.161 9.907 5.187 1.00 0.00 C ATOM 324 CD1 ILE A 20 -4.402 9.054 6.199 1.00 0.00 C ATOM 0 H ILE A 20 -8.652 8.942 3.411 1.00 0.00 H new ATOM 0 HA ILE A 20 -7.039 6.617 4.145 1.00 0.00 H new ATOM 0 HB ILE A 20 -5.885 8.766 3.911 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -6.140 7.993 6.838 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -5.165 7.134 5.662 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -6.400 10.655 5.409 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -7.780 10.253 4.359 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -7.785 9.752 6.067 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -3.789 8.649 7.004 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -3.796 9.159 5.299 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -4.787 10.031 6.493 1.00 0.00 H new ATOM 336 N GLY A 21 -7.942 6.143 6.443 1.00 0.00 N ATOM 337 CA GLY A 21 -8.628 5.753 7.662 1.00 0.00 C ATOM 338 C GLY A 21 -8.099 6.479 8.882 1.00 0.00 C ATOM 339 O GLY A 21 -8.783 7.330 9.450 1.00 0.00 O ATOM 0 H GLY A 21 -7.156 5.546 6.184 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -9.694 5.956 7.556 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -8.521 4.678 7.808 1.00 0.00 H new ATOM 343 N ARG A 22 -6.877 6.143 9.285 1.00 0.00 N ATOM 344 CA ARG A 22 -6.255 6.769 10.446 1.00 0.00 C ATOM 345 C ARG A 22 -4.750 6.924 10.245 1.00 0.00 C ATOM 346 O ARG A 22 -4.005 5.977 10.575 1.00 0.00 O ATOM 347 CB ARG A 22 -6.541 5.949 11.708 1.00 0.00 C ATOM 348 CG ARG A 22 -6.320 4.455 11.532 1.00 0.00 C ATOM 349 CD ARG A 22 -6.636 3.691 12.808 1.00 0.00 C ATOM 350 NE ARG A 22 -8.026 3.870 13.223 1.00 0.00 N ATOM 351 CZ ARG A 22 -8.554 3.295 14.299 1.00 0.00 C ATOM 352 NH1 ARG A 22 -7.812 2.507 15.067 1.00 0.00 N ATOM 353 NH2 ARG A 22 -9.826 3.508 14.609 1.00 0.00 N ATOM 354 OXT ARG A 22 -4.328 7.993 9.757 1.00 0.00 O ATOM 0 H ARG A 22 -6.298 5.441 8.824 1.00 0.00 H new ATOM 0 HA ARG A 22 -6.685 7.764 10.566 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -5.904 6.308 12.516 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -7.573 6.121 12.016 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -6.948 4.086 10.721 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -5.285 4.271 11.243 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -6.437 2.630 12.654 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -5.973 4.027 13.605 1.00 0.00 H new ATOM 0 HE ARG A 22 -8.624 4.470 12.655 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -6.833 2.341 14.832 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -8.220 2.067 15.892 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -10.400 4.113 14.022 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -10.231 3.066 15.435 1.00 0.00 H new TER 368 ARG A 22