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= -1.25! K(o=-1.3!,f=-0.57) USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot -80:sc= -1.51! USER MOD Single : A 8 THR OG1 : rot -89:sc= 0.938 USER MOD Single : A 11 SER OG : rot -34:sc= 0.546 USER MOD Single : A 14 ASN : amide:sc= -2.85! K(o=-2.8!,f=-0.22) USER MOD Single : A 16 HIS : no HD1:sc= 0 X(o=0,f=-0.0044) 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 7.649 -1.976 9.280 1.00 0.00 C HETATM 2 O ACE A 0 6.529 -2.271 8.866 1.00 0.00 O HETATM 3 CH3 ACE A 0 8.393 -2.891 10.215 1.00 0.00 C HETATM 0 H1 ACE A 0 9.333 -3.196 9.755 1.00 0.00 H new HETATM 0 H2 ACE A 0 8.599 -2.368 11.149 1.00 0.00 H new HETATM 0 H3 ACE A 0 7.786 -3.773 10.420 1.00 0.00 H new ATOM 7 N MET A 1 8.273 -0.851 8.942 1.00 0.00 N ATOM 8 CA MET A 1 7.662 0.121 8.043 1.00 0.00 C ATOM 9 C MET A 1 7.983 -0.202 6.587 1.00 0.00 C ATOM 10 O MET A 1 9.119 -0.033 6.142 1.00 0.00 O ATOM 11 CB MET A 1 8.145 1.535 8.376 1.00 0.00 C ATOM 12 CG MET A 1 7.593 2.082 9.682 1.00 0.00 C ATOM 13 SD MET A 1 8.185 1.178 11.126 1.00 0.00 S ATOM 14 CE MET A 1 7.361 2.067 12.444 1.00 0.00 C ATOM 0 H MET A 1 9.201 -0.591 9.277 1.00 0.00 H new ATOM 0 HA MET A 1 6.582 0.069 8.181 1.00 0.00 H new ATOM 0 HB2 MET A 1 9.234 1.534 8.425 1.00 0.00 H new ATOM 0 HB3 MET A 1 7.863 2.206 7.564 1.00 0.00 H new ATOM 0 HG2 MET A 1 7.871 3.132 9.777 1.00 0.00 H new ATOM 0 HG3 MET A 1 6.504 2.042 9.656 1.00 0.00 H new ATOM 0 HE1 MET A 1 7.628 1.625 13.404 1.00 0.00 H new ATOM 0 HE2 MET A 1 7.671 3.112 12.427 1.00 0.00 H new ATOM 0 HE3 MET A 1 6.282 2.006 12.305 1.00 0.00 H new ATOM 24 N ASN A 2 6.980 -0.670 5.853 1.00 0.00 N ATOM 25 CA ASN A 2 7.160 -1.010 4.446 1.00 0.00 C ATOM 26 C ASN A 2 6.312 -0.100 3.562 1.00 0.00 C ATOM 27 O ASN A 2 5.986 -0.446 2.427 1.00 0.00 O ATOM 28 CB ASN A 2 6.791 -2.473 4.193 1.00 0.00 C ATOM 29 CG ASN A 2 7.478 -3.051 2.966 1.00 0.00 C ATOM 30 OD1 ASN A 2 7.703 -4.258 2.882 1.00 0.00 O ATOM 31 ND2 ASN A 2 7.824 -2.194 2.006 1.00 0.00 N ATOM 0 H ASN A 2 6.036 -0.823 6.207 1.00 0.00 H new ATOM 0 HA ASN A 2 8.211 -0.865 4.195 1.00 0.00 H new ATOM 0 HB2 ASN A 2 7.059 -3.067 5.067 1.00 0.00 H new ATOM 0 HB3 ASN A 2 5.711 -2.555 4.071 1.00 0.00 H new ATOM 0 HD21 ASN A 2 8.292 -2.532 1.165 1.00 0.00 H new ATOM 0 HD22 ASN A 2 7.620 -1.200 2.112 1.00 0.00 H new ATOM 38 N TRP A 3 5.948 1.062 4.090 1.00 0.00 N ATOM 39 CA TRP A 3 5.152 2.013 3.329 1.00 0.00 C ATOM 40 C TRP A 3 5.990 2.658 2.254 1.00 0.00 C ATOM 41 O TRP A 3 5.468 3.379 1.406 1.00 0.00 O ATOM 42 CB TRP A 3 4.588 3.106 4.217 1.00 0.00 C ATOM 43 CG TRP A 3 5.636 3.885 4.943 1.00 0.00 C ATOM 44 CD1 TRP A 3 6.127 3.623 6.177 1.00 0.00 C ATOM 45 CD2 TRP A 3 6.322 5.049 4.475 1.00 0.00 C ATOM 46 NE1 TRP A 3 7.053 4.572 6.531 1.00 0.00 N ATOM 47 CE2 TRP A 3 7.192 5.458 5.496 1.00 0.00 C ATOM 48 CE3 TRP A 3 6.278 5.789 3.296 1.00 0.00 C ATOM 49 CZ2 TRP A 3 8.004 6.577 5.372 1.00 0.00 C ATOM 50 CZ3 TRP A 3 7.090 6.897 3.170 1.00 0.00 C ATOM 51 CH2 TRP A 3 7.942 7.285 4.205 1.00 0.00 C ATOM 0 H TRP A 3 6.189 1.366 5.033 1.00 0.00 H new ATOM 0 HA TRP A 3 4.328 1.456 2.883 1.00 0.00 H new ATOM 0 HB2 TRP A 3 3.996 3.789 3.608 1.00 0.00 H new ATOM 0 HB3 TRP A 3 3.910 2.659 4.944 1.00 0.00 H new ATOM 0 HD1 TRP A 3 5.832 2.787 6.794 1.00 0.00 H new ATOM 0 HE1 TRP A 3 7.555 4.611 7.418 1.00 0.00 H new ATOM 0 HE3 TRP A 3 5.618 5.500 2.492 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 8.664 6.878 6.172 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 7.066 7.473 2.257 1.00 0.00 H new ATOM 0 HH2 TRP A 3 8.563 8.160 4.081 1.00 0.00 H new ATOM 62 N THR A 4 7.293 2.411 2.311 1.00 0.00 N ATOM 63 CA THR A 4 8.213 2.980 1.347 1.00 0.00 C ATOM 64 C THR A 4 7.693 2.776 -0.073 1.00 0.00 C ATOM 65 O THR A 4 8.061 1.816 -0.751 1.00 0.00 O ATOM 66 CB THR A 4 9.620 2.361 1.473 1.00 0.00 C ATOM 67 OG1 THR A 4 10.110 2.534 2.808 1.00 0.00 O ATOM 68 CG2 THR A 4 10.589 3.001 0.489 1.00 0.00 C ATOM 0 H THR A 4 7.732 1.820 3.017 1.00 0.00 H new ATOM 0 HA THR A 4 8.286 4.047 1.558 1.00 0.00 H new ATOM 0 HB THR A 4 9.545 1.298 1.243 1.00 0.00 H new ATOM 0 HG1 THR A 4 11.003 2.137 2.883 1.00 0.00 H new ATOM 0 HG21 THR A 4 11.573 2.546 0.599 1.00 0.00 H new ATOM 0 HG22 THR A 4 10.230 2.846 -0.528 1.00 0.00 H new ATOM 0 HG23 THR A 4 10.659 4.070 0.690 1.00 0.00 H new ATOM 76 N GLY A 5 6.824 3.681 -0.510 1.00 0.00 N ATOM 77 CA GLY A 5 6.247 3.577 -1.834 1.00 0.00 C ATOM 78 C GLY A 5 4.901 4.280 -1.956 1.00 0.00 C ATOM 79 O GLY A 5 4.132 3.991 -2.870 1.00 0.00 O ATOM 0 H GLY A 5 6.509 4.486 0.032 1.00 0.00 H new ATOM 0 HA2 GLY A 5 6.940 4.003 -2.560 1.00 0.00 H new ATOM 0 HA3 GLY A 5 6.125 2.524 -2.089 1.00 0.00 H new ATOM 83 N LEU A 6 4.604 5.187 -1.025 1.00 0.00 N ATOM 84 CA LEU A 6 3.348 5.938 -1.050 1.00 0.00 C ATOM 85 C LEU A 6 3.598 7.381 -1.462 1.00 0.00 C ATOM 86 O LEU A 6 2.746 8.251 -1.281 1.00 0.00 O ATOM 87 CB LEU A 6 2.682 5.917 0.327 1.00 0.00 C ATOM 88 CG LEU A 6 3.618 6.209 1.506 1.00 0.00 C ATOM 89 CD1 LEU A 6 4.065 7.665 1.522 1.00 0.00 C ATOM 90 CD2 LEU A 6 2.959 5.857 2.829 1.00 0.00 C ATOM 0 H LEU A 6 5.217 5.420 -0.243 1.00 0.00 H new ATOM 0 HA LEU A 6 2.688 5.464 -1.777 1.00 0.00 H new ATOM 0 HB2 LEU A 6 1.874 6.649 0.334 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.226 4.938 0.478 1.00 0.00 H new ATOM 0 HG LEU A 6 4.500 5.582 1.374 1.00 0.00 H new ATOM 0 HD11 LEU A 6 4.727 7.833 2.372 1.00 0.00 H new ATOM 0 HD12 LEU A 6 4.596 7.893 0.598 1.00 0.00 H new ATOM 0 HD13 LEU A 6 3.192 8.313 1.608 1.00 0.00 H new ATOM 0 HD21 LEU A 6 3.646 6.074 3.647 1.00 0.00 H new ATOM 0 HD22 LEU A 6 2.051 6.447 2.951 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.707 4.797 2.839 1.00 0.00 H new ATOM 102 N TYR A 7 4.772 7.619 -2.021 1.00 0.00 N ATOM 103 CA TYR A 7 5.166 8.955 -2.433 1.00 0.00 C ATOM 104 C TYR A 7 5.892 8.964 -3.781 1.00 0.00 C ATOM 105 O TYR A 7 5.515 9.706 -4.688 1.00 0.00 O ATOM 106 CB TYR A 7 6.060 9.567 -1.355 1.00 0.00 C ATOM 107 CG TYR A 7 7.197 8.660 -0.958 1.00 0.00 C ATOM 108 CD1 TYR A 7 6.940 7.393 -0.462 1.00 0.00 C ATOM 109 CD2 TYR A 7 8.521 9.051 -1.108 1.00 0.00 C ATOM 110 CE1 TYR A 7 7.953 6.544 -0.128 1.00 0.00 C ATOM 111 CE2 TYR A 7 9.555 8.200 -0.766 1.00 0.00 C ATOM 112 CZ TYR A 7 9.265 6.944 -0.277 1.00 0.00 C ATOM 113 OH TYR A 7 10.287 6.087 0.060 1.00 0.00 O ATOM 0 H TYR A 7 5.473 6.900 -2.201 1.00 0.00 H new ATOM 0 HA TYR A 7 4.259 9.546 -2.558 1.00 0.00 H new ATOM 0 HB2 TYR A 7 6.464 10.512 -1.718 1.00 0.00 H new ATOM 0 HB3 TYR A 7 5.458 9.794 -0.475 1.00 0.00 H new ATOM 0 HD1 TYR A 7 5.917 7.071 -0.337 1.00 0.00 H new ATOM 0 HD2 TYR A 7 8.746 10.033 -1.497 1.00 0.00 H new ATOM 0 HE1 TYR A 7 7.729 5.559 0.253 1.00 0.00 H new ATOM 0 HE2 TYR A 7 10.581 8.516 -0.881 1.00 0.00 H new ATOM 0 HH TYR A 7 10.419 6.102 1.031 1.00 0.00 H new ATOM 123 N THR A 8 6.932 8.139 -3.911 1.00 0.00 N ATOM 124 CA THR A 8 7.716 8.088 -5.146 1.00 0.00 C ATOM 125 C THR A 8 7.526 6.779 -5.908 1.00 0.00 C ATOM 126 O THR A 8 8.390 6.381 -6.690 1.00 0.00 O ATOM 127 CB THR A 8 9.217 8.272 -4.857 1.00 0.00 C ATOM 128 OG1 THR A 8 9.646 7.327 -3.870 1.00 0.00 O ATOM 129 CG2 THR A 8 9.507 9.686 -4.377 1.00 0.00 C ATOM 0 H THR A 8 7.250 7.501 -3.181 1.00 0.00 H new ATOM 0 HA THR A 8 7.350 8.906 -5.766 1.00 0.00 H new ATOM 0 HB THR A 8 9.766 8.102 -5.783 1.00 0.00 H new ATOM 0 HG1 THR A 8 9.521 7.708 -2.976 1.00 0.00 H new ATOM 0 HG21 THR A 8 10.574 9.792 -4.179 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.208 10.399 -5.145 1.00 0.00 H new ATOM 0 HG23 THR A 8 8.947 9.882 -3.462 1.00 0.00 H new ATOM 137 N LEU A 9 6.398 6.118 -5.690 1.00 0.00 N ATOM 138 CA LEU A 9 6.112 4.859 -6.372 1.00 0.00 C ATOM 139 C LEU A 9 4.615 4.649 -6.491 1.00 0.00 C ATOM 140 O LEU A 9 4.080 4.420 -7.578 1.00 0.00 O ATOM 141 CB LEU A 9 6.753 3.689 -5.621 1.00 0.00 C ATOM 142 CG LEU A 9 7.528 2.696 -6.496 1.00 0.00 C ATOM 143 CD1 LEU A 9 6.618 2.089 -7.552 1.00 0.00 C ATOM 144 CD2 LEU A 9 8.725 3.373 -7.146 1.00 0.00 C ATOM 0 H LEU A 9 5.667 6.429 -5.050 1.00 0.00 H new ATOM 0 HA LEU A 9 6.537 4.905 -7.375 1.00 0.00 H new ATOM 0 HB2 LEU A 9 7.431 4.090 -4.867 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.971 3.147 -5.090 1.00 0.00 H new ATOM 0 HG LEU A 9 7.895 1.893 -5.857 1.00 0.00 H new ATOM 0 HD11 LEU A 9 7.186 1.387 -8.162 1.00 0.00 H new ATOM 0 HD12 LEU A 9 5.796 1.564 -7.066 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.218 2.880 -8.186 1.00 0.00 H new ATOM 0 HD21 LEU A 9 9.261 2.651 -7.762 1.00 0.00 H new ATOM 0 HD22 LEU A 9 8.382 4.199 -7.770 1.00 0.00 H new ATOM 0 HD23 LEU A 9 9.391 3.755 -6.373 1.00 0.00 H new ATOM 156 N LEU A 10 3.958 4.733 -5.355 1.00 0.00 N ATOM 157 CA LEU A 10 2.509 4.576 -5.259 1.00 0.00 C ATOM 158 C LEU A 10 2.039 3.224 -5.788 1.00 0.00 C ATOM 159 O LEU A 10 0.841 2.946 -5.826 1.00 0.00 O ATOM 160 CB LEU A 10 1.822 5.719 -5.999 1.00 0.00 C ATOM 161 CG LEU A 10 2.520 7.076 -5.850 1.00 0.00 C ATOM 162 CD1 LEU A 10 1.611 8.200 -6.321 1.00 0.00 C ATOM 163 CD2 LEU A 10 2.963 7.303 -4.408 1.00 0.00 C ATOM 0 H LEU A 10 4.412 4.914 -4.459 1.00 0.00 H new ATOM 0 HA LEU A 10 2.235 4.610 -4.205 1.00 0.00 H new ATOM 0 HB2 LEU A 10 1.764 5.468 -7.058 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.798 5.808 -5.636 1.00 0.00 H new ATOM 0 HG LEU A 10 3.411 7.072 -6.478 1.00 0.00 H new ATOM 0 HD11 LEU A 10 2.124 9.155 -6.207 1.00 0.00 H new ATOM 0 HD12 LEU A 10 1.357 8.047 -7.370 1.00 0.00 H new ATOM 0 HD13 LEU A 10 0.699 8.205 -5.724 1.00 0.00 H new ATOM 0 HD21 LEU A 10 3.456 8.272 -4.327 1.00 0.00 H new ATOM 0 HD22 LEU A 10 2.092 7.283 -3.752 1.00 0.00 H new ATOM 0 HD23 LEU A 10 3.658 6.517 -4.113 1.00 0.00 H new ATOM 175 N SER A 11 2.987 2.387 -6.192 1.00 0.00 N ATOM 176 CA SER A 11 2.673 1.057 -6.688 1.00 0.00 C ATOM 177 C SER A 11 3.142 0.028 -5.671 1.00 0.00 C ATOM 178 O SER A 11 3.049 -1.180 -5.889 1.00 0.00 O ATOM 179 CB SER A 11 3.339 0.808 -8.042 1.00 0.00 C ATOM 180 OG SER A 11 2.984 -0.462 -8.561 1.00 0.00 O ATOM 0 H SER A 11 3.983 2.609 -6.185 1.00 0.00 H new ATOM 0 HA SER A 11 1.595 0.972 -6.828 1.00 0.00 H new ATOM 0 HB2 SER A 11 3.043 1.587 -8.745 1.00 0.00 H new ATOM 0 HB3 SER A 11 4.422 0.870 -7.935 1.00 0.00 H new ATOM 0 HG SER A 11 2.880 -1.099 -7.824 1.00 0.00 H new ATOM 186 N ARG A 12 3.649 0.538 -4.553 1.00 0.00 N ATOM 187 CA ARG A 12 4.149 -0.294 -3.471 1.00 0.00 C ATOM 188 C ARG A 12 3.247 -0.184 -2.250 1.00 0.00 C ATOM 189 O ARG A 12 3.533 -0.752 -1.196 1.00 0.00 O ATOM 190 CB ARG A 12 5.571 0.133 -3.104 1.00 0.00 C ATOM 191 CG ARG A 12 6.601 -0.187 -4.174 1.00 0.00 C ATOM 192 CD ARG A 12 7.973 0.354 -3.803 1.00 0.00 C ATOM 193 NE ARG A 12 8.986 0.001 -4.794 1.00 0.00 N ATOM 194 CZ ARG A 12 10.263 0.362 -4.705 1.00 0.00 C ATOM 195 NH1 ARG A 12 10.682 1.082 -3.673 1.00 0.00 N ATOM 196 NH2 ARG A 12 11.123 0.001 -5.648 1.00 0.00 N ATOM 0 H ARG A 12 3.724 1.539 -4.374 1.00 0.00 H new ATOM 0 HA ARG A 12 4.157 -1.331 -3.805 1.00 0.00 H new ATOM 0 HB2 ARG A 12 5.581 1.206 -2.913 1.00 0.00 H new ATOM 0 HB3 ARG A 12 5.860 -0.359 -2.175 1.00 0.00 H new ATOM 0 HG2 ARG A 12 6.659 -1.266 -4.314 1.00 0.00 H new ATOM 0 HG3 ARG A 12 6.285 0.241 -5.125 1.00 0.00 H new ATOM 0 HD2 ARG A 12 7.921 1.439 -3.708 1.00 0.00 H new ATOM 0 HD3 ARG A 12 8.266 -0.038 -2.829 1.00 0.00 H new ATOM 0 HE ARG A 12 8.698 -0.554 -5.600 1.00 0.00 H new ATOM 0 HH11 ARG A 12 10.024 1.360 -2.945 1.00 0.00 H new ATOM 0 HH12 ARG A 12 11.662 1.357 -3.608 1.00 0.00 H new ATOM 0 HH21 ARG A 12 10.805 -0.554 -6.443 1.00 0.00 H new ATOM 0 HH22 ARG A 12 12.102 0.278 -5.579 1.00 0.00 H new ATOM 210 N VAL A 13 2.156 0.551 -2.407 1.00 0.00 N ATOM 211 CA VAL A 13 1.203 0.753 -1.325 1.00 0.00 C ATOM 212 C VAL A 13 -0.099 0.011 -1.597 1.00 0.00 C ATOM 213 O VAL A 13 -0.989 -0.048 -0.749 1.00 0.00 O ATOM 214 CB VAL A 13 0.910 2.252 -1.125 1.00 0.00 C ATOM 215 CG1 VAL A 13 0.290 2.843 -2.377 1.00 0.00 C ATOM 216 CG2 VAL A 13 0.012 2.474 0.078 1.00 0.00 C ATOM 0 H VAL A 13 1.908 1.020 -3.278 1.00 0.00 H new ATOM 0 HA VAL A 13 1.652 0.354 -0.415 1.00 0.00 H new ATOM 0 HB VAL A 13 1.855 2.762 -0.936 1.00 0.00 H new ATOM 0 HG11 VAL A 13 0.089 3.903 -2.218 1.00 0.00 H new ATOM 0 HG12 VAL A 13 0.978 2.725 -3.214 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -0.644 2.326 -2.599 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -0.180 3.540 0.197 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -0.932 1.950 -0.071 1.00 0.00 H new ATOM 0 HG23 VAL A 13 0.502 2.091 0.973 1.00 0.00 H new ATOM 226 N ASN A 14 -0.190 -0.567 -2.784 1.00 0.00 N ATOM 227 CA ASN A 14 -1.383 -1.301 -3.193 1.00 0.00 C ATOM 228 C ASN A 14 -2.613 -0.401 -3.114 1.00 0.00 C ATOM 229 O ASN A 14 -3.748 -0.871 -3.188 1.00 0.00 O ATOM 230 CB ASN A 14 -1.582 -2.541 -2.317 1.00 0.00 C ATOM 231 CG ASN A 14 -0.542 -3.617 -2.576 1.00 0.00 C ATOM 232 OD1 ASN A 14 -0.823 -4.808 -2.446 1.00 0.00 O ATOM 233 ND2 ASN A 14 0.667 -3.205 -2.940 1.00 0.00 N ATOM 0 H ASN A 14 0.550 -0.543 -3.486 1.00 0.00 H new ATOM 0 HA ASN A 14 -1.248 -1.624 -4.225 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -1.543 -2.249 -1.268 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -2.576 -2.952 -2.497 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.404 -3.886 -3.123 1.00 0.00 H new ATOM 0 HD22 ASN A 14 0.858 -2.208 -3.036 1.00 0.00 H new ATOM 240 N ARG A 15 -2.368 0.899 -2.965 1.00 0.00 N ATOM 241 CA ARG A 15 -3.436 1.887 -2.869 1.00 0.00 C ATOM 242 C ARG A 15 -4.376 1.571 -1.708 1.00 0.00 C ATOM 243 O ARG A 15 -4.165 0.611 -0.967 1.00 0.00 O ATOM 244 CB ARG A 15 -4.225 1.951 -4.178 1.00 0.00 C ATOM 245 CG ARG A 15 -3.375 2.317 -5.385 1.00 0.00 C ATOM 246 CD ARG A 15 -4.206 2.361 -6.657 1.00 0.00 C ATOM 247 NE ARG A 15 -3.400 2.703 -7.826 1.00 0.00 N ATOM 248 CZ ARG A 15 -3.890 2.796 -9.058 1.00 0.00 C ATOM 249 NH1 ARG A 15 -5.179 2.573 -9.282 1.00 0.00 N ATOM 250 NH2 ARG A 15 -3.092 3.112 -10.068 1.00 0.00 N ATOM 0 H ARG A 15 -1.429 1.294 -2.908 1.00 0.00 H new ATOM 0 HA ARG A 15 -2.976 2.858 -2.683 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -4.696 0.984 -4.356 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -5.027 2.682 -4.074 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -2.907 3.288 -5.221 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -2.571 1.590 -5.499 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -4.680 1.392 -6.814 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -5.006 3.092 -6.542 1.00 0.00 H new ATOM 0 HE ARG A 15 -2.405 2.880 -7.689 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -5.797 2.330 -8.508 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -5.552 2.645 -10.229 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -2.101 3.284 -9.900 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -3.469 3.183 -11.013 1.00 0.00 H new ATOM 264 N HIS A 16 -5.414 2.392 -1.556 1.00 0.00 N ATOM 265 CA HIS A 16 -6.392 2.207 -0.488 1.00 0.00 C ATOM 266 C HIS A 16 -5.721 2.212 0.882 1.00 0.00 C ATOM 267 O HIS A 16 -4.527 2.490 0.999 1.00 0.00 O ATOM 268 CB HIS A 16 -7.158 0.898 -0.691 1.00 0.00 C ATOM 269 CG HIS A 16 -7.924 0.844 -1.976 1.00 0.00 C ATOM 270 ND1 HIS A 16 -7.474 0.171 -3.092 1.00 0.00 N ATOM 271 CD2 HIS A 16 -9.118 1.382 -2.319 1.00 0.00 C ATOM 272 CE1 HIS A 16 -8.358 0.298 -4.067 1.00 0.00 C ATOM 273 NE2 HIS A 16 -9.364 1.028 -3.623 1.00 0.00 N ATOM 0 H HIS A 16 -5.599 3.193 -2.161 1.00 0.00 H new ATOM 0 HA HIS A 16 -7.092 3.041 -0.527 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -6.454 0.067 -0.663 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -7.849 0.759 0.140 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -9.758 1.978 -1.685 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -8.272 -0.124 -5.058 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -10.191 1.287 -4.161 1.00 0.00 H new ATOM 282 N SER A 17 -6.498 1.905 1.916 1.00 0.00 N ATOM 283 CA SER A 17 -5.981 1.872 3.279 1.00 0.00 C ATOM 284 C SER A 17 -5.871 0.437 3.784 1.00 0.00 C ATOM 285 O SER A 17 -6.866 -0.285 3.854 1.00 0.00 O ATOM 286 CB SER A 17 -6.884 2.684 4.209 1.00 0.00 C ATOM 287 OG SER A 17 -6.397 2.664 5.539 1.00 0.00 O ATOM 0 H SER A 17 -7.489 1.675 1.835 1.00 0.00 H new ATOM 0 HA SER A 17 -4.985 2.314 3.274 1.00 0.00 H new ATOM 0 HB2 SER A 17 -6.943 3.713 3.856 1.00 0.00 H new ATOM 0 HB3 SER A 17 -7.896 2.279 4.183 1.00 0.00 H new ATOM 0 HG SER A 17 -6.991 3.192 6.113 1.00 0.00 H new ATOM 293 N THR A 18 -4.656 0.031 4.135 1.00 0.00 N ATOM 294 CA THR A 18 -4.414 -1.318 4.634 1.00 0.00 C ATOM 295 C THR A 18 -3.606 -1.291 5.927 1.00 0.00 C ATOM 296 O THR A 18 -3.622 -2.248 6.700 1.00 0.00 O ATOM 297 CB THR A 18 -3.671 -2.177 3.594 1.00 0.00 C ATOM 298 OG1 THR A 18 -3.422 -3.484 4.124 1.00 0.00 O ATOM 299 CG2 THR A 18 -2.354 -1.526 3.195 1.00 0.00 C ATOM 0 H THR A 18 -3.823 0.617 4.083 1.00 0.00 H new ATOM 0 HA THR A 18 -5.390 -1.762 4.830 1.00 0.00 H new ATOM 0 HB THR A 18 -4.300 -2.259 2.708 1.00 0.00 H new ATOM 0 HG1 THR A 18 -2.951 -4.024 3.455 1.00 0.00 H new ATOM 0 HG21 THR A 18 -1.847 -2.151 2.460 1.00 0.00 H new ATOM 0 HG22 THR A 18 -2.549 -0.544 2.764 1.00 0.00 H new ATOM 0 HG23 THR A 18 -1.721 -1.416 4.076 1.00 0.00 H new ATOM 307 N ALA A 19 -2.900 -0.188 6.154 1.00 0.00 N ATOM 308 CA ALA A 19 -2.085 -0.035 7.353 1.00 0.00 C ATOM 309 C ALA A 19 -2.073 1.414 7.827 1.00 0.00 C ATOM 310 O ALA A 19 -2.664 2.290 7.194 1.00 0.00 O ATOM 311 CB ALA A 19 -0.667 -0.520 7.091 1.00 0.00 C ATOM 0 H ALA A 19 -2.876 0.613 5.523 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.525 -0.644 8.143 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -0.069 -0.400 7.994 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -0.689 -1.572 6.807 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -0.226 0.064 6.284 1.00 0.00 H new ATOM 317 N ILE A 20 -1.394 1.660 8.944 1.00 0.00 N ATOM 318 CA ILE A 20 -1.304 3.004 9.504 1.00 0.00 C ATOM 319 C ILE A 20 -0.150 3.781 8.879 1.00 0.00 C ATOM 320 O ILE A 20 1.018 3.447 9.084 1.00 0.00 O ATOM 321 CB ILE A 20 -1.117 2.964 11.033 1.00 0.00 C ATOM 322 CG1 ILE A 20 -2.244 2.156 11.685 1.00 0.00 C ATOM 323 CG2 ILE A 20 -1.071 4.376 11.599 1.00 0.00 C ATOM 324 CD1 ILE A 20 -2.061 1.947 13.173 1.00 0.00 C ATOM 0 H ILE A 20 -0.899 0.946 9.478 1.00 0.00 H new ATOM 0 HA ILE A 20 -2.243 3.508 9.276 1.00 0.00 H new ATOM 0 HB ILE A 20 -0.169 2.475 11.257 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -3.192 2.666 11.513 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -2.312 1.184 11.196 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -0.939 4.331 12.680 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -0.238 4.919 11.154 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -2.004 4.891 11.369 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -2.897 1.367 13.565 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -1.130 1.409 13.353 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -2.024 2.914 13.674 1.00 0.00 H new ATOM 336 N GLY A 21 -0.485 4.817 8.117 1.00 0.00 N ATOM 337 CA GLY A 21 0.534 5.625 7.474 1.00 0.00 C ATOM 338 C GLY A 21 0.791 6.927 8.207 1.00 0.00 C ATOM 339 O GLY A 21 1.600 6.976 9.134 1.00 0.00 O ATOM 0 H GLY A 21 -1.444 5.111 7.933 1.00 0.00 H new ATOM 0 HA2 GLY A 21 1.462 5.055 7.416 1.00 0.00 H new ATOM 0 HA3 GLY A 21 0.229 5.842 6.450 1.00 0.00 H new ATOM 343 N ARG A 22 0.101 7.985 7.790 1.00 0.00 N ATOM 344 CA ARG A 22 0.257 9.294 8.413 1.00 0.00 C ATOM 345 C ARG A 22 -1.084 10.013 8.510 1.00 0.00 C ATOM 346 O ARG A 22 -1.461 10.698 7.535 1.00 0.00 O ATOM 347 CB ARG A 22 1.252 10.144 7.617 1.00 0.00 C ATOM 348 CG ARG A 22 1.515 11.513 8.228 1.00 0.00 C ATOM 349 CD ARG A 22 2.188 11.400 9.587 1.00 0.00 C ATOM 350 NE ARG A 22 3.476 10.720 9.505 1.00 0.00 N ATOM 351 CZ ARG A 22 4.267 10.508 10.554 1.00 0.00 C ATOM 352 NH1 ARG A 22 3.901 10.924 11.760 1.00 0.00 N ATOM 353 NH2 ARG A 22 5.425 9.881 10.397 1.00 0.00 N ATOM 354 OXT ARG A 22 -1.748 9.885 9.560 1.00 0.00 O ATOM 0 H ARG A 22 -0.571 7.960 7.023 1.00 0.00 H new ATOM 0 HA ARG A 22 0.642 9.147 9.422 1.00 0.00 H new ATOM 0 HB2 ARG A 22 2.196 9.604 7.538 1.00 0.00 H new ATOM 0 HB3 ARG A 22 0.874 10.275 6.603 1.00 0.00 H new ATOM 0 HG2 ARG A 22 2.145 12.097 7.557 1.00 0.00 H new ATOM 0 HG3 ARG A 22 0.574 12.053 8.331 1.00 0.00 H new ATOM 0 HD2 ARG A 22 2.330 12.397 10.005 1.00 0.00 H new ATOM 0 HD3 ARG A 22 1.535 10.858 10.271 1.00 0.00 H new ATOM 0 HE ARG A 22 3.788 10.388 8.592 1.00 0.00 H new ATOM 0 HH11 ARG A 22 3.012 11.407 11.885 1.00 0.00 H new ATOM 0 HH12 ARG A 22 4.509 10.760 12.562 1.00 0.00 H new ATOM 0 HH21 ARG A 22 5.710 9.561 9.472 1.00 0.00 H new ATOM 0 HH22 ARG A 22 6.030 9.719 11.202 1.00 0.00 H new TER 368 ARG A 22