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 Set 1.1: A 4 THR OG1 : rot -57:sc= 0.26 USER MOD Set 1.2: A 7 TYR OH : rot 29:sc= 0.259 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= -4.32! K(o=-4.3!,f=-1.4) USER MOD Single : A 8 THR OG1 : rot -80:sc= 0.0904 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= -3.17! K(o=-3.2!,f=-0.18) USER MOD Single : A 16 HIS : no HD1:sc= -0.202 X(o=-0.2,f=-0.5) USER MOD Single : A 17 SER OG : rot 180:sc= -0.534 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 2.806 0.555 11.221 1.00 0.00 C HETATM 2 O ACE A 0 2.148 -0.160 10.465 1.00 0.00 O HETATM 3 CH3 ACE A 0 3.377 0.006 12.500 1.00 0.00 C HETATM 0 H1 ACE A 0 4.463 0.103 12.485 1.00 0.00 H new HETATM 0 H2 ACE A 0 2.974 0.562 13.347 1.00 0.00 H new HETATM 0 H3 ACE A 0 3.108 -1.046 12.596 1.00 0.00 H new ATOM 7 N MET A 1 3.058 1.836 10.969 1.00 0.00 N ATOM 8 CA MET A 1 2.563 2.490 9.764 1.00 0.00 C ATOM 9 C MET A 1 3.276 1.952 8.527 1.00 0.00 C ATOM 10 O MET A 1 4.443 2.265 8.289 1.00 0.00 O ATOM 11 CB MET A 1 2.764 4.006 9.861 1.00 0.00 C ATOM 12 CG MET A 1 1.982 4.792 8.822 1.00 0.00 C ATOM 13 SD MET A 1 0.199 4.586 8.992 1.00 0.00 S ATOM 14 CE MET A 1 -0.389 5.594 7.634 1.00 0.00 C ATOM 0 H MET A 1 3.602 2.441 11.584 1.00 0.00 H new ATOM 0 HA MET A 1 1.498 2.276 9.674 1.00 0.00 H new ATOM 0 HB2 MET A 1 2.468 4.340 10.855 1.00 0.00 H new ATOM 0 HB3 MET A 1 3.825 4.231 9.752 1.00 0.00 H new ATOM 0 HG2 MET A 1 2.231 5.850 8.909 1.00 0.00 H new ATOM 0 HG3 MET A 1 2.287 4.473 7.825 1.00 0.00 H new ATOM 0 HE1 MET A 1 -1.478 5.568 7.607 1.00 0.00 H new ATOM 0 HE2 MET A 1 -0.054 6.622 7.772 1.00 0.00 H new ATOM 0 HE3 MET A 1 0.007 5.207 6.695 1.00 0.00 H new ATOM 24 N ASN A 2 2.573 1.139 7.743 1.00 0.00 N ATOM 25 CA ASN A 2 3.153 0.568 6.534 1.00 0.00 C ATOM 26 C ASN A 2 2.869 1.439 5.321 1.00 0.00 C ATOM 27 O ASN A 2 1.721 1.769 5.025 1.00 0.00 O ATOM 28 CB ASN A 2 2.627 -0.849 6.283 1.00 0.00 C ATOM 29 CG ASN A 2 2.858 -1.319 4.850 1.00 0.00 C ATOM 30 OD1 ASN A 2 2.096 -2.132 4.327 1.00 0.00 O ATOM 31 ND2 ASN A 2 3.910 -0.809 4.205 1.00 0.00 N ATOM 0 H ASN A 2 1.608 0.863 7.923 1.00 0.00 H new ATOM 0 HA ASN A 2 4.231 0.522 6.688 1.00 0.00 H new ATOM 0 HB2 ASN A 2 3.115 -1.540 6.970 1.00 0.00 H new ATOM 0 HB3 ASN A 2 1.560 -0.880 6.503 1.00 0.00 H new ATOM 0 HD21 ASN A 2 4.105 -1.091 3.244 1.00 0.00 H new ATOM 0 HD22 ASN A 2 4.518 -0.137 4.673 1.00 0.00 H new ATOM 38 N TRP A 3 3.937 1.802 4.627 1.00 0.00 N ATOM 39 CA TRP A 3 3.845 2.610 3.429 1.00 0.00 C ATOM 40 C TRP A 3 5.146 2.536 2.657 1.00 0.00 C ATOM 41 O TRP A 3 5.212 1.885 1.615 1.00 0.00 O ATOM 42 CB TRP A 3 3.482 4.058 3.765 1.00 0.00 C ATOM 43 CG TRP A 3 4.324 4.683 4.834 1.00 0.00 C ATOM 44 CD1 TRP A 3 4.217 4.502 6.177 1.00 0.00 C ATOM 45 CD2 TRP A 3 5.395 5.602 4.639 1.00 0.00 C ATOM 46 NE1 TRP A 3 5.148 5.270 6.834 1.00 0.00 N ATOM 47 CE2 TRP A 3 5.886 5.953 5.907 1.00 0.00 C ATOM 48 CE3 TRP A 3 5.980 6.161 3.509 1.00 0.00 C ATOM 49 CZ2 TRP A 3 6.936 6.847 6.073 1.00 0.00 C ATOM 50 CZ3 TRP A 3 7.028 7.046 3.670 1.00 0.00 C ATOM 51 CH2 TRP A 3 7.496 7.385 4.946 1.00 0.00 C ATOM 0 H TRP A 3 4.890 1.543 4.882 1.00 0.00 H new ATOM 0 HA TRP A 3 3.046 2.214 2.802 1.00 0.00 H new ATOM 0 HB2 TRP A 3 3.565 4.658 2.859 1.00 0.00 H new ATOM 0 HB3 TRP A 3 2.438 4.093 4.077 1.00 0.00 H new ATOM 0 HD1 TRP A 3 3.504 3.849 6.658 1.00 0.00 H new ATOM 0 HE1 TRP A 3 5.269 5.322 7.845 1.00 0.00 H new ATOM 0 HE3 TRP A 3 5.621 5.908 2.522 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 7.298 7.108 7.057 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 7.494 7.483 2.799 1.00 0.00 H new ATOM 0 HH2 TRP A 3 8.314 8.084 5.042 1.00 0.00 H new ATOM 62 N THR A 4 6.186 3.159 3.206 1.00 0.00 N ATOM 63 CA THR A 4 7.496 3.199 2.590 1.00 0.00 C ATOM 64 C THR A 4 7.409 3.134 1.065 1.00 0.00 C ATOM 65 O THR A 4 8.316 2.633 0.400 1.00 0.00 O ATOM 66 CB THR A 4 8.384 2.057 3.116 1.00 0.00 C ATOM 67 OG1 THR A 4 9.747 2.343 2.813 1.00 0.00 O ATOM 68 CG2 THR A 4 7.986 0.714 2.515 1.00 0.00 C ATOM 0 H THR A 4 6.136 3.652 4.098 1.00 0.00 H new ATOM 0 HA THR A 4 7.948 4.153 2.861 1.00 0.00 H new ATOM 0 HB THR A 4 8.249 1.987 4.195 1.00 0.00 H new ATOM 0 HG1 THR A 4 9.848 2.467 1.846 1.00 0.00 H new ATOM 0 HG21 THR A 4 8.635 -0.068 2.910 1.00 0.00 H new ATOM 0 HG22 THR A 4 6.951 0.492 2.774 1.00 0.00 H new ATOM 0 HG23 THR A 4 8.087 0.756 1.431 1.00 0.00 H new ATOM 76 N GLY A 5 6.322 3.672 0.515 1.00 0.00 N ATOM 77 CA GLY A 5 6.128 3.633 -0.917 1.00 0.00 C ATOM 78 C GLY A 5 5.044 4.581 -1.404 1.00 0.00 C ATOM 79 O GLY A 5 4.374 4.302 -2.396 1.00 0.00 O ATOM 0 H GLY A 5 5.577 4.132 1.038 1.00 0.00 H new ATOM 0 HA2 GLY A 5 7.067 3.882 -1.411 1.00 0.00 H new ATOM 0 HA3 GLY A 5 5.872 2.616 -1.214 1.00 0.00 H new ATOM 83 N LEU A 6 4.859 5.694 -0.704 1.00 0.00 N ATOM 84 CA LEU A 6 3.847 6.679 -1.091 1.00 0.00 C ATOM 85 C LEU A 6 4.481 7.960 -1.623 1.00 0.00 C ATOM 86 O LEU A 6 3.880 9.034 -1.571 1.00 0.00 O ATOM 87 CB LEU A 6 2.953 7.007 0.091 1.00 0.00 C ATOM 88 CG LEU A 6 3.685 7.190 1.421 1.00 0.00 C ATOM 89 CD1 LEU A 6 4.457 8.501 1.451 1.00 0.00 C ATOM 90 CD2 LEU A 6 2.711 7.123 2.581 1.00 0.00 C ATOM 0 H LEU A 6 5.392 5.939 0.131 1.00 0.00 H new ATOM 0 HA LEU A 6 3.251 6.238 -1.890 1.00 0.00 H new ATOM 0 HB2 LEU A 6 2.401 7.920 -0.132 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.218 6.210 0.204 1.00 0.00 H new ATOM 0 HG LEU A 6 4.402 6.375 1.520 1.00 0.00 H new ATOM 0 HD11 LEU A 6 4.966 8.601 2.409 1.00 0.00 H new ATOM 0 HD12 LEU A 6 5.193 8.509 0.647 1.00 0.00 H new ATOM 0 HD13 LEU A 6 3.766 9.333 1.318 1.00 0.00 H new ATOM 0 HD21 LEU A 6 3.252 7.255 3.518 1.00 0.00 H new ATOM 0 HD22 LEU A 6 1.966 7.912 2.477 1.00 0.00 H new ATOM 0 HD23 LEU A 6 2.214 6.153 2.583 1.00 0.00 H new ATOM 102 N TYR A 7 5.687 7.830 -2.139 1.00 0.00 N ATOM 103 CA TYR A 7 6.418 8.961 -2.694 1.00 0.00 C ATOM 104 C TYR A 7 6.974 8.627 -4.074 1.00 0.00 C ATOM 105 O TYR A 7 7.024 9.483 -4.957 1.00 0.00 O ATOM 106 CB TYR A 7 7.553 9.372 -1.757 1.00 0.00 C ATOM 107 CG TYR A 7 8.338 8.200 -1.226 1.00 0.00 C ATOM 108 CD1 TYR A 7 7.697 7.212 -0.506 1.00 0.00 C ATOM 109 CD2 TYR A 7 9.701 8.070 -1.454 1.00 0.00 C ATOM 110 CE1 TYR A 7 8.371 6.129 -0.025 1.00 0.00 C ATOM 111 CE2 TYR A 7 10.398 6.978 -0.968 1.00 0.00 C ATOM 112 CZ TYR A 7 9.726 6.008 -0.253 1.00 0.00 C ATOM 113 OH TYR A 7 10.409 4.914 0.230 1.00 0.00 O ATOM 0 H TYR A 7 6.189 6.944 -2.187 1.00 0.00 H new ATOM 0 HA TYR A 7 5.723 9.795 -2.796 1.00 0.00 H new ATOM 0 HB2 TYR A 7 8.228 10.043 -2.287 1.00 0.00 H new ATOM 0 HB3 TYR A 7 7.139 9.933 -0.919 1.00 0.00 H new ATOM 0 HD1 TYR A 7 6.637 7.299 -0.319 1.00 0.00 H new ATOM 0 HD2 TYR A 7 10.223 8.830 -2.017 1.00 0.00 H new ATOM 0 HE1 TYR A 7 7.846 5.368 0.533 1.00 0.00 H new ATOM 0 HE2 TYR A 7 11.459 6.886 -1.147 1.00 0.00 H new ATOM 0 HH TYR A 7 9.802 4.146 0.282 1.00 0.00 H new ATOM 123 N THR A 8 7.390 7.377 -4.251 1.00 0.00 N ATOM 124 CA THR A 8 7.944 6.928 -5.523 1.00 0.00 C ATOM 125 C THR A 8 7.497 5.509 -5.843 1.00 0.00 C ATOM 126 O THR A 8 7.992 4.886 -6.782 1.00 0.00 O ATOM 127 CB THR A 8 9.483 6.970 -5.512 1.00 0.00 C ATOM 128 OG1 THR A 8 9.984 6.145 -4.454 1.00 0.00 O ATOM 129 CG2 THR A 8 9.988 8.394 -5.336 1.00 0.00 C ATOM 0 H THR A 8 7.354 6.657 -3.529 1.00 0.00 H new ATOM 0 HA THR A 8 7.572 7.610 -6.287 1.00 0.00 H new ATOM 0 HB THR A 8 9.842 6.594 -6.470 1.00 0.00 H new ATOM 0 HG1 THR A 8 9.929 6.632 -3.605 1.00 0.00 H new ATOM 0 HG21 THR A 8 11.078 8.396 -5.332 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.628 9.012 -6.158 1.00 0.00 H new ATOM 0 HG23 THR A 8 9.621 8.796 -4.392 1.00 0.00 H new ATOM 137 N LEU A 9 6.554 5.008 -5.057 1.00 0.00 N ATOM 138 CA LEU A 9 6.037 3.657 -5.247 1.00 0.00 C ATOM 139 C LEU A 9 4.532 3.611 -5.003 1.00 0.00 C ATOM 140 O LEU A 9 3.967 2.550 -4.747 1.00 0.00 O ATOM 141 CB LEU A 9 6.748 2.685 -4.307 1.00 0.00 C ATOM 142 CG LEU A 9 8.266 2.615 -4.476 1.00 0.00 C ATOM 143 CD1 LEU A 9 8.882 1.801 -3.355 1.00 0.00 C ATOM 144 CD2 LEU A 9 8.630 2.024 -5.830 1.00 0.00 C ATOM 0 H LEU A 9 6.130 5.516 -4.281 1.00 0.00 H new ATOM 0 HA LEU A 9 6.227 3.361 -6.279 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.525 2.969 -3.279 1.00 0.00 H new ATOM 0 HB3 LEU A 9 6.334 1.688 -4.459 1.00 0.00 H new ATOM 0 HG LEU A 9 8.666 3.628 -4.430 1.00 0.00 H new ATOM 0 HD11 LEU A 9 9.963 1.759 -3.487 1.00 0.00 H new ATOM 0 HD12 LEU A 9 8.652 2.268 -2.397 1.00 0.00 H new ATOM 0 HD13 LEU A 9 8.475 0.790 -3.373 1.00 0.00 H new ATOM 0 HD21 LEU A 9 9.715 1.983 -5.930 1.00 0.00 H new ATOM 0 HD22 LEU A 9 8.220 1.017 -5.910 1.00 0.00 H new ATOM 0 HD23 LEU A 9 8.216 2.648 -6.622 1.00 0.00 H new ATOM 156 N LEU A 10 3.899 4.779 -5.072 1.00 0.00 N ATOM 157 CA LEU A 10 2.455 4.906 -4.865 1.00 0.00 C ATOM 158 C LEU A 10 1.695 3.745 -5.500 1.00 0.00 C ATOM 159 O LEU A 10 1.258 2.825 -4.808 1.00 0.00 O ATOM 160 CB LEU A 10 1.948 6.232 -5.445 1.00 0.00 C ATOM 161 CG LEU A 10 3.028 7.284 -5.722 1.00 0.00 C ATOM 162 CD1 LEU A 10 2.409 8.530 -6.338 1.00 0.00 C ATOM 163 CD2 LEU A 10 3.780 7.635 -4.448 1.00 0.00 C ATOM 0 H LEU A 10 4.368 5.662 -5.272 1.00 0.00 H new ATOM 0 HA LEU A 10 2.274 4.886 -3.790 1.00 0.00 H new ATOM 0 HB2 LEU A 10 1.420 6.024 -6.376 1.00 0.00 H new ATOM 0 HB3 LEU A 10 1.220 6.657 -4.754 1.00 0.00 H new ATOM 0 HG LEU A 10 3.741 6.864 -6.431 1.00 0.00 H new ATOM 0 HD11 LEU A 10 3.189 9.267 -6.529 1.00 0.00 H new ATOM 0 HD12 LEU A 10 1.920 8.268 -7.276 1.00 0.00 H new ATOM 0 HD13 LEU A 10 1.674 8.949 -5.651 1.00 0.00 H new ATOM 0 HD21 LEU A 10 4.541 8.383 -4.669 1.00 0.00 H new ATOM 0 HD22 LEU A 10 3.082 8.034 -3.712 1.00 0.00 H new ATOM 0 HD23 LEU A 10 4.256 6.740 -4.048 1.00 0.00 H new ATOM 175 N SER A 11 1.539 3.793 -6.819 1.00 0.00 N ATOM 176 CA SER A 11 0.837 2.741 -7.545 1.00 0.00 C ATOM 177 C SER A 11 1.630 1.440 -7.493 1.00 0.00 C ATOM 178 O SER A 11 1.152 0.387 -7.916 1.00 0.00 O ATOM 179 CB SER A 11 0.608 3.156 -8.999 1.00 0.00 C ATOM 180 OG SER A 11 1.837 3.404 -9.660 1.00 0.00 O ATOM 0 H SER A 11 1.889 4.549 -7.407 1.00 0.00 H new ATOM 0 HA SER A 11 -0.131 2.583 -7.069 1.00 0.00 H new ATOM 0 HB2 SER A 11 0.062 2.371 -9.523 1.00 0.00 H new ATOM 0 HB3 SER A 11 -0.013 4.052 -9.031 1.00 0.00 H new ATOM 0 HG SER A 11 1.662 3.666 -10.588 1.00 0.00 H new ATOM 186 N ARG A 12 2.846 1.530 -6.969 1.00 0.00 N ATOM 187 CA ARG A 12 3.725 0.374 -6.849 1.00 0.00 C ATOM 188 C ARG A 12 3.613 -0.248 -5.462 1.00 0.00 C ATOM 189 O ARG A 12 4.370 -1.152 -5.108 1.00 0.00 O ATOM 190 CB ARG A 12 5.170 0.794 -7.119 1.00 0.00 C ATOM 191 CG ARG A 12 5.402 1.298 -8.534 1.00 0.00 C ATOM 192 CD ARG A 12 6.809 1.850 -8.705 1.00 0.00 C ATOM 193 NE ARG A 12 7.049 2.330 -10.062 1.00 0.00 N ATOM 194 CZ ARG A 12 8.178 2.917 -10.448 1.00 0.00 C ATOM 195 NH1 ARG A 12 9.166 3.097 -9.582 1.00 0.00 N ATOM 196 NH2 ARG A 12 8.320 3.324 -11.703 1.00 0.00 N ATOM 0 H ARG A 12 3.248 2.399 -6.618 1.00 0.00 H new ATOM 0 HA ARG A 12 3.422 -0.371 -7.584 1.00 0.00 H new ATOM 0 HB2 ARG A 12 5.450 1.576 -6.413 1.00 0.00 H new ATOM 0 HB3 ARG A 12 5.827 -0.055 -6.932 1.00 0.00 H new ATOM 0 HG2 ARG A 12 5.240 0.485 -9.242 1.00 0.00 H new ATOM 0 HG3 ARG A 12 4.674 2.075 -8.769 1.00 0.00 H new ATOM 0 HD2 ARG A 12 6.966 2.666 -7.999 1.00 0.00 H new ATOM 0 HD3 ARG A 12 7.535 1.074 -8.462 1.00 0.00 H new ATOM 0 HE ARG A 12 6.309 2.208 -10.753 1.00 0.00 H new ATOM 0 HH11 ARG A 12 9.061 2.785 -8.617 1.00 0.00 H new ATOM 0 HH12 ARG A 12 10.031 3.548 -9.881 1.00 0.00 H new ATOM 0 HH21 ARG A 12 7.563 3.187 -12.372 1.00 0.00 H new ATOM 0 HH22 ARG A 12 9.186 3.774 -11.998 1.00 0.00 H new ATOM 210 N VAL A 13 2.658 0.248 -4.687 1.00 0.00 N ATOM 211 CA VAL A 13 2.429 -0.233 -3.334 1.00 0.00 C ATOM 212 C VAL A 13 0.944 -0.197 -2.993 1.00 0.00 C ATOM 213 O VAL A 13 0.394 0.865 -2.697 1.00 0.00 O ATOM 214 CB VAL A 13 3.200 0.618 -2.305 1.00 0.00 C ATOM 215 CG1 VAL A 13 2.848 0.200 -0.889 1.00 0.00 C ATOM 216 CG2 VAL A 13 4.698 0.514 -2.541 1.00 0.00 C ATOM 0 H VAL A 13 2.024 0.992 -4.978 1.00 0.00 H new ATOM 0 HA VAL A 13 2.788 -1.261 -3.289 1.00 0.00 H new ATOM 0 HB VAL A 13 2.905 1.660 -2.433 1.00 0.00 H new ATOM 0 HG11 VAL A 13 3.404 0.814 -0.180 1.00 0.00 H new ATOM 0 HG12 VAL A 13 1.779 0.334 -0.725 1.00 0.00 H new ATOM 0 HG13 VAL A 13 3.109 -0.848 -0.744 1.00 0.00 H new ATOM 0 HG21 VAL A 13 5.225 1.121 -1.805 1.00 0.00 H new ATOM 0 HG22 VAL A 13 5.010 -0.526 -2.444 1.00 0.00 H new ATOM 0 HG23 VAL A 13 4.934 0.872 -3.543 1.00 0.00 H new ATOM 226 N ASN A 14 0.301 -1.357 -3.048 1.00 0.00 N ATOM 227 CA ASN A 14 -1.121 -1.460 -2.738 1.00 0.00 C ATOM 228 C ASN A 14 -1.436 -0.761 -1.419 1.00 0.00 C ATOM 229 O ASN A 14 -1.180 -1.301 -0.342 1.00 0.00 O ATOM 230 CB ASN A 14 -1.551 -2.927 -2.668 1.00 0.00 C ATOM 231 CG ASN A 14 -1.571 -3.600 -4.029 1.00 0.00 C ATOM 232 OD1 ASN A 14 -2.375 -4.499 -4.275 1.00 0.00 O ATOM 233 ND2 ASN A 14 -0.685 -3.171 -4.921 1.00 0.00 N ATOM 0 H ASN A 14 0.741 -2.241 -3.304 1.00 0.00 H new ATOM 0 HA ASN A 14 -1.678 -0.969 -3.536 1.00 0.00 H new ATOM 0 HB2 ASN A 14 -0.872 -3.469 -2.010 1.00 0.00 H new ATOM 0 HB3 ASN A 14 -2.544 -2.989 -2.222 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -0.654 -3.590 -5.851 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -0.036 -2.423 -4.676 1.00 0.00 H new ATOM 240 N ARG A 15 -1.985 0.446 -1.515 1.00 0.00 N ATOM 241 CA ARG A 15 -2.329 1.229 -0.333 1.00 0.00 C ATOM 242 C ARG A 15 -3.245 0.441 0.599 1.00 0.00 C ATOM 243 O ARG A 15 -2.856 0.085 1.711 1.00 0.00 O ATOM 244 CB ARG A 15 -3.004 2.539 -0.748 1.00 0.00 C ATOM 245 CG ARG A 15 -3.299 3.468 0.418 1.00 0.00 C ATOM 246 CD ARG A 15 -3.924 4.772 -0.053 1.00 0.00 C ATOM 247 NE ARG A 15 -4.190 5.684 1.055 1.00 0.00 N ATOM 248 CZ ARG A 15 -4.768 6.873 0.910 1.00 0.00 C ATOM 249 NH1 ARG A 15 -5.137 7.293 -0.293 1.00 0.00 N ATOM 250 NH2 ARG A 15 -4.977 7.643 1.969 1.00 0.00 N ATOM 0 H ARG A 15 -2.201 0.904 -2.400 1.00 0.00 H new ATOM 0 HA ARG A 15 -1.408 1.455 0.205 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.364 3.058 -1.462 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.936 2.310 -1.264 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -3.972 2.973 1.118 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -2.376 3.680 0.958 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -3.258 5.255 -0.768 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -4.855 4.559 -0.578 1.00 0.00 H new ATOM 0 HE ARG A 15 -3.917 5.393 1.994 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -4.978 6.704 -1.110 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -5.580 8.205 -0.401 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -4.694 7.324 2.896 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -5.420 8.555 1.857 1.00 0.00 H new ATOM 264 N HIS A 16 -4.463 0.172 0.136 1.00 0.00 N ATOM 265 CA HIS A 16 -5.433 -0.575 0.928 1.00 0.00 C ATOM 266 C HIS A 16 -5.739 -1.923 0.283 1.00 0.00 C ATOM 267 O HIS A 16 -6.458 -2.745 0.854 1.00 0.00 O ATOM 268 CB HIS A 16 -6.725 0.230 1.088 1.00 0.00 C ATOM 269 CG HIS A 16 -6.546 1.505 1.853 1.00 0.00 C ATOM 270 ND1 HIS A 16 -6.603 2.751 1.264 1.00 0.00 N ATOM 271 CD2 HIS A 16 -6.318 1.724 3.170 1.00 0.00 C ATOM 272 CE1 HIS A 16 -6.417 3.681 2.185 1.00 0.00 C ATOM 273 NE2 HIS A 16 -6.243 3.083 3.348 1.00 0.00 N ATOM 0 H HIS A 16 -4.800 0.460 -0.782 1.00 0.00 H new ATOM 0 HA HIS A 16 -4.999 -0.752 1.912 1.00 0.00 H new ATOM 0 HB2 HIS A 16 -7.124 0.462 0.100 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -7.467 -0.387 1.595 1.00 0.00 H new ATOM 0 HD2 HIS A 16 -6.215 0.970 3.937 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -6.409 4.747 2.015 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -6.079 3.555 4.237 1.00 0.00 H new ATOM 282 N SER A 17 -5.188 -2.141 -0.908 1.00 0.00 N ATOM 283 CA SER A 17 -5.398 -3.388 -1.641 1.00 0.00 C ATOM 284 C SER A 17 -6.879 -3.612 -1.931 1.00 0.00 C ATOM 285 O SER A 17 -7.632 -4.056 -1.064 1.00 0.00 O ATOM 286 CB SER A 17 -4.835 -4.573 -0.853 1.00 0.00 C ATOM 287 OG SER A 17 -3.444 -4.422 -0.626 1.00 0.00 O ATOM 0 H SER A 17 -4.590 -1.468 -1.388 1.00 0.00 H new ATOM 0 HA SER A 17 -4.870 -3.310 -2.591 1.00 0.00 H new ATOM 0 HB2 SER A 17 -5.355 -4.659 0.101 1.00 0.00 H new ATOM 0 HB3 SER A 17 -5.019 -5.498 -1.400 1.00 0.00 H new ATOM 0 HG SER A 17 -3.110 -5.191 -0.119 1.00 0.00 H new ATOM 293 N THR A 18 -7.291 -3.300 -3.156 1.00 0.00 N ATOM 294 CA THR A 18 -8.681 -3.466 -3.562 1.00 0.00 C ATOM 295 C THR A 18 -8.792 -4.346 -4.803 1.00 0.00 C ATOM 296 O THR A 18 -9.800 -5.021 -5.009 1.00 0.00 O ATOM 297 CB THR A 18 -9.349 -2.107 -3.849 1.00 0.00 C ATOM 298 OG1 THR A 18 -10.696 -2.308 -4.291 1.00 0.00 O ATOM 299 CG2 THR A 18 -8.574 -1.334 -4.907 1.00 0.00 C ATOM 0 H THR A 18 -6.681 -2.930 -3.885 1.00 0.00 H new ATOM 0 HA THR A 18 -9.196 -3.948 -2.731 1.00 0.00 H new ATOM 0 HB THR A 18 -9.351 -1.527 -2.926 1.00 0.00 H new ATOM 0 HG1 THR A 18 -11.115 -1.440 -4.470 1.00 0.00 H new ATOM 0 HG21 THR A 18 -9.065 -0.379 -5.092 1.00 0.00 H new ATOM 0 HG22 THR A 18 -7.557 -1.157 -4.557 1.00 0.00 H new ATOM 0 HG23 THR A 18 -8.544 -1.912 -5.831 1.00 0.00 H new ATOM 307 N ALA A 19 -7.748 -4.334 -5.626 1.00 0.00 N ATOM 308 CA ALA A 19 -7.727 -5.132 -6.846 1.00 0.00 C ATOM 309 C ALA A 19 -6.298 -5.382 -7.315 1.00 0.00 C ATOM 310 O ALA A 19 -5.563 -4.444 -7.625 1.00 0.00 O ATOM 311 CB ALA A 19 -8.531 -4.443 -7.939 1.00 0.00 C ATOM 0 H ALA A 19 -6.906 -3.780 -5.470 1.00 0.00 H new ATOM 0 HA ALA A 19 -8.183 -6.098 -6.628 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -8.508 -5.049 -8.845 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -9.563 -4.322 -7.610 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -8.099 -3.464 -8.146 1.00 0.00 H new ATOM 317 N ILE A 20 -5.911 -6.653 -7.366 1.00 0.00 N ATOM 318 CA ILE A 20 -4.570 -7.027 -7.798 1.00 0.00 C ATOM 319 C ILE A 20 -4.529 -7.292 -9.298 1.00 0.00 C ATOM 320 O ILE A 20 -5.557 -7.564 -9.919 1.00 0.00 O ATOM 321 CB ILE A 20 -4.068 -8.279 -7.051 1.00 0.00 C ATOM 322 CG1 ILE A 20 -5.037 -9.447 -7.257 1.00 0.00 C ATOM 323 CG2 ILE A 20 -3.896 -7.975 -5.569 1.00 0.00 C ATOM 324 CD1 ILE A 20 -4.553 -10.752 -6.665 1.00 0.00 C ATOM 0 H ILE A 20 -6.508 -7.441 -7.113 1.00 0.00 H new ATOM 0 HA ILE A 20 -3.916 -6.187 -7.564 1.00 0.00 H new ATOM 0 HB ILE A 20 -3.098 -8.565 -7.458 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -5.999 -9.192 -6.813 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -5.205 -9.583 -8.325 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -3.541 -8.867 -5.053 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.170 -7.171 -5.444 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.853 -7.669 -5.147 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -5.292 -11.532 -6.851 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -3.606 -11.032 -7.127 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -4.412 -10.634 -5.591 1.00 0.00 H new ATOM 336 N GLY A 21 -3.333 -7.211 -9.875 1.00 0.00 N ATOM 337 CA GLY A 21 -3.178 -7.444 -11.299 1.00 0.00 C ATOM 338 C GLY A 21 -3.163 -6.158 -12.100 1.00 0.00 C ATOM 339 O GLY A 21 -4.010 -5.286 -11.904 1.00 0.00 O ATOM 0 H GLY A 21 -2.469 -6.988 -9.381 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -2.251 -7.989 -11.476 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -3.992 -8.078 -11.651 1.00 0.00 H new ATOM 343 N ARG A 22 -2.197 -6.038 -13.005 1.00 0.00 N ATOM 344 CA ARG A 22 -2.072 -4.848 -13.839 1.00 0.00 C ATOM 345 C ARG A 22 -3.028 -4.913 -15.026 1.00 0.00 C ATOM 346 O ARG A 22 -4.163 -4.406 -14.899 1.00 0.00 O ATOM 347 CB ARG A 22 -0.632 -4.691 -14.338 1.00 0.00 C ATOM 348 CG ARG A 22 0.366 -4.335 -13.243 1.00 0.00 C ATOM 349 CD ARG A 22 0.650 -5.517 -12.330 1.00 0.00 C ATOM 350 NE ARG A 22 1.654 -5.198 -11.318 1.00 0.00 N ATOM 351 CZ ARG A 22 2.127 -6.083 -10.445 1.00 0.00 C ATOM 352 NH1 ARG A 22 1.690 -7.335 -10.459 1.00 0.00 N ATOM 353 NH2 ARG A 22 3.040 -5.715 -9.556 1.00 0.00 N ATOM 354 OXT ARG A 22 -2.635 -5.470 -16.073 1.00 0.00 O ATOM 0 H ARG A 22 -1.489 -6.751 -13.180 1.00 0.00 H new ATOM 0 HA ARG A 22 -2.332 -3.982 -13.230 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -0.319 -5.621 -14.813 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -0.606 -3.917 -15.105 1.00 0.00 H new ATOM 0 HG2 ARG A 22 1.297 -3.995 -13.697 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -0.023 -3.505 -12.653 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -0.273 -5.827 -11.840 1.00 0.00 H new ATOM 0 HD3 ARG A 22 0.993 -6.362 -12.927 1.00 0.00 H new ATOM 0 HE ARG A 22 2.012 -4.244 -11.279 1.00 0.00 H new ATOM 0 HH11 ARG A 22 0.988 -7.623 -11.141 1.00 0.00 H new ATOM 0 HH12 ARG A 22 2.056 -8.010 -9.788 1.00 0.00 H new ATOM 0 HH21 ARG A 22 3.379 -4.753 -9.542 1.00 0.00 H new ATOM 0 HH22 ARG A 22 3.403 -6.394 -8.887 1.00 0.00 H new TER 368 ARG A 22