USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 233 hydrogens (0 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 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 GLN : amide:sc= -0.0221 K(o=-0.022,f=-2.1!) USER MOD Single : A 11 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= -0.196 K(o=-0.2,f=-2.3!) USER MOD Single : A 13 MET CE :methyl 156:sc= -0.189 (180deg=-0.918) USER MOD Single : A 16 SER OG : rot 180:sc= 0.073 USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0439 USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.0433 USER MOD Single : A 31 SER OG : rot 180:sc= -0.0812 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -15.599 2.500 -15.331 1.00 0.00 N ATOM 2 CA SER A 1 -14.121 2.548 -15.177 1.00 0.00 C ATOM 3 C SER A 1 -13.691 2.009 -13.817 1.00 0.00 C ATOM 4 O SER A 1 -13.771 2.710 -12.808 1.00 0.00 O ATOM 5 CB SER A 1 -13.661 3.999 -15.340 1.00 0.00 C ATOM 6 OG SER A 1 -12.253 4.076 -15.465 1.00 0.00 O ATOM 0 H1 SER A 1 -15.863 2.873 -16.265 1.00 0.00 H new ATOM 0 H2 SER A 1 -15.925 1.516 -15.246 1.00 0.00 H new ATOM 0 H3 SER A 1 -16.044 3.078 -14.590 1.00 0.00 H new ATOM 0 HA SER A 1 -13.661 1.920 -15.939 1.00 0.00 H new ATOM 0 HB2 SER A 1 -14.132 4.436 -16.220 1.00 0.00 H new ATOM 0 HB3 SER A 1 -13.986 4.585 -14.480 1.00 0.00 H new ATOM 0 HG SER A 1 -11.985 5.013 -15.569 1.00 0.00 H new ATOM 14 N VAL A 2 -13.232 0.763 -13.799 1.00 0.00 N ATOM 15 CA VAL A 2 -12.786 0.129 -12.566 1.00 0.00 C ATOM 16 C VAL A 2 -13.912 0.080 -11.536 1.00 0.00 C ATOM 17 O VAL A 2 -14.870 0.850 -11.610 1.00 0.00 O ATOM 18 CB VAL A 2 -11.579 0.874 -11.967 1.00 0.00 C ATOM 19 CG1 VAL A 2 -11.123 0.221 -10.670 1.00 0.00 C ATOM 20 CG2 VAL A 2 -10.437 0.929 -12.972 1.00 0.00 C ATOM 0 H VAL A 2 -13.159 0.171 -14.627 1.00 0.00 H new ATOM 0 HA VAL A 2 -12.488 -0.889 -12.815 1.00 0.00 H new ATOM 0 HB VAL A 2 -11.888 1.894 -11.738 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -10.269 0.767 -10.268 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -11.938 0.240 -9.947 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -10.834 -0.812 -10.865 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -9.591 1.459 -12.533 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -10.134 -0.085 -13.234 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -10.767 1.452 -13.869 1.00 0.00 H new ATOM 30 N GLN A 3 -13.789 -0.830 -10.574 1.00 0.00 N ATOM 31 CA GLN A 3 -14.795 -0.978 -9.530 1.00 0.00 C ATOM 32 C GLN A 3 -14.463 -0.104 -8.327 1.00 0.00 C ATOM 33 O GLN A 3 -13.565 0.735 -8.384 1.00 0.00 O ATOM 34 CB GLN A 3 -14.899 -2.444 -9.099 1.00 0.00 C ATOM 35 CG GLN A 3 -14.983 -3.417 -10.265 1.00 0.00 C ATOM 36 CD GLN A 3 -13.699 -4.200 -10.463 1.00 0.00 C ATOM 37 OE1 GLN A 3 -12.608 -3.707 -10.180 1.00 0.00 O ATOM 38 NE2 GLN A 3 -13.826 -5.428 -10.952 1.00 0.00 N ATOM 0 H GLN A 3 -13.003 -1.475 -10.497 1.00 0.00 H new ATOM 0 HA GLN A 3 -15.754 -0.656 -9.935 1.00 0.00 H new ATOM 0 HB2 GLN A 3 -14.033 -2.697 -8.488 1.00 0.00 H new ATOM 0 HB3 GLN A 3 -15.780 -2.567 -8.470 1.00 0.00 H new ATOM 0 HG2 GLN A 3 -15.806 -4.112 -10.096 1.00 0.00 H new ATOM 0 HG3 GLN A 3 -15.213 -2.867 -11.177 1.00 0.00 H new ATOM 0 HE21 GLN A 3 -14.751 -5.796 -11.172 1.00 0.00 H new ATOM 0 HE22 GLN A 3 -12.998 -6.003 -11.107 1.00 0.00 H new ATOM 47 N ILE A 4 -15.195 -0.307 -7.236 1.00 0.00 N ATOM 48 CA ILE A 4 -14.980 0.464 -6.017 1.00 0.00 C ATOM 49 C ILE A 4 -15.072 -0.428 -4.781 1.00 0.00 C ATOM 50 O ILE A 4 -15.857 -0.168 -3.868 1.00 0.00 O ATOM 51 CB ILE A 4 -15.998 1.617 -5.893 1.00 0.00 C ATOM 52 CG1 ILE A 4 -15.676 2.487 -4.677 1.00 0.00 C ATOM 53 CG2 ILE A 4 -17.416 1.069 -5.804 1.00 0.00 C ATOM 54 CD1 ILE A 4 -14.948 3.767 -5.025 1.00 0.00 C ATOM 0 H ILE A 4 -15.942 -0.999 -7.171 1.00 0.00 H new ATOM 0 HA ILE A 4 -13.977 0.887 -6.079 1.00 0.00 H new ATOM 0 HB ILE A 4 -15.928 2.238 -6.786 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -16.604 2.735 -4.162 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -15.068 1.911 -3.979 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -18.121 1.896 -5.717 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -17.641 0.494 -6.702 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -17.503 0.425 -4.929 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -14.753 4.333 -4.115 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -14.003 3.527 -5.513 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -15.563 4.364 -5.699 1.00 0.00 H new ATOM 66 N LEU A 5 -14.267 -1.485 -4.762 1.00 0.00 N ATOM 67 CA LEU A 5 -14.258 -2.418 -3.641 1.00 0.00 C ATOM 68 C LEU A 5 -13.118 -2.105 -2.677 1.00 0.00 C ATOM 69 O LEU A 5 -12.583 -2.999 -2.021 1.00 0.00 O ATOM 70 CB LEU A 5 -14.132 -3.855 -4.150 1.00 0.00 C ATOM 71 CG LEU A 5 -15.456 -4.548 -4.474 1.00 0.00 C ATOM 72 CD1 LEU A 5 -16.262 -4.781 -3.206 1.00 0.00 C ATOM 73 CD2 LEU A 5 -16.257 -3.723 -5.472 1.00 0.00 C ATOM 0 H LEU A 5 -13.613 -1.717 -5.509 1.00 0.00 H new ATOM 0 HA LEU A 5 -15.200 -2.310 -3.104 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -13.512 -3.853 -5.047 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -13.605 -4.445 -3.400 1.00 0.00 H new ATOM 0 HG LEU A 5 -15.237 -5.517 -4.923 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -17.201 -5.275 -3.457 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -15.692 -5.411 -2.523 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -16.472 -3.824 -2.728 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -17.196 -4.230 -5.692 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -16.465 -2.741 -5.048 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -15.683 -3.607 -6.392 1.00 0.00 H new ATOM 85 N ARG A 6 -12.753 -0.829 -2.593 1.00 0.00 N ATOM 86 CA ARG A 6 -11.677 -0.399 -1.707 1.00 0.00 C ATOM 87 C ARG A 6 -10.371 -1.109 -2.053 1.00 0.00 C ATOM 88 O ARG A 6 -10.370 -2.126 -2.744 1.00 0.00 O ATOM 89 CB ARG A 6 -12.055 -0.673 -0.251 1.00 0.00 C ATOM 90 CG ARG A 6 -10.973 -0.288 0.746 1.00 0.00 C ATOM 91 CD ARG A 6 -11.457 -0.434 2.179 1.00 0.00 C ATOM 92 NE ARG A 6 -12.122 0.776 2.659 1.00 0.00 N ATOM 93 CZ ARG A 6 -12.615 0.913 3.887 1.00 0.00 C ATOM 94 NH1 ARG A 6 -12.521 -0.080 4.763 1.00 0.00 N ATOM 95 NH2 ARG A 6 -13.203 2.048 4.242 1.00 0.00 N ATOM 0 H ARG A 6 -13.186 -0.076 -3.127 1.00 0.00 H new ATOM 0 HA ARG A 6 -11.530 0.673 -1.842 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -12.967 -0.126 -0.013 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -12.281 -1.733 -0.137 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -10.095 -0.916 0.592 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -10.664 0.742 0.569 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -12.146 -1.276 2.245 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -10.610 -0.663 2.826 1.00 0.00 H new ATOM 0 HE ARG A 6 -12.213 1.561 2.015 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -12.069 -0.954 4.496 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -12.901 0.031 5.703 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -13.277 2.815 3.574 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -13.581 2.154 5.183 1.00 0.00 H new ATOM 109 N CYS A 7 -9.260 -0.562 -1.567 1.00 0.00 N ATOM 110 CA CYS A 7 -7.946 -1.141 -1.824 1.00 0.00 C ATOM 111 C CYS A 7 -7.588 -2.174 -0.754 1.00 0.00 C ATOM 112 O CYS A 7 -7.200 -1.813 0.357 1.00 0.00 O ATOM 113 CB CYS A 7 -6.883 -0.042 -1.859 1.00 0.00 C ATOM 114 SG CYS A 7 -6.817 0.882 -3.428 1.00 0.00 S ATOM 0 H CYS A 7 -9.244 0.281 -0.993 1.00 0.00 H new ATOM 0 HA CYS A 7 -7.978 -1.641 -2.792 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -7.073 0.658 -1.046 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -5.907 -0.490 -1.672 1.00 0.00 H new ATOM 119 N PRO A 8 -7.718 -3.478 -1.067 1.00 0.00 N ATOM 120 CA PRO A 8 -7.406 -4.548 -0.116 1.00 0.00 C ATOM 121 C PRO A 8 -5.980 -4.466 0.411 1.00 0.00 C ATOM 122 O PRO A 8 -5.301 -3.450 0.255 1.00 0.00 O ATOM 123 CB PRO A 8 -7.595 -5.839 -0.924 1.00 0.00 C ATOM 124 CG PRO A 8 -7.646 -5.415 -2.354 1.00 0.00 C ATOM 125 CD PRO A 8 -8.177 -4.011 -2.359 1.00 0.00 C ATOM 0 HA PRO A 8 -8.044 -4.487 0.766 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -6.773 -6.534 -0.750 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -8.512 -6.352 -0.634 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -6.656 -5.458 -2.808 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -8.291 -6.076 -2.933 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -7.784 -3.434 -3.196 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -9.264 -3.991 -2.441 1.00 0.00 H new ATOM 133 N ASP A 9 -5.534 -5.549 1.037 1.00 0.00 N ATOM 134 CA ASP A 9 -4.188 -5.613 1.594 1.00 0.00 C ATOM 135 C ASP A 9 -3.138 -5.467 0.496 1.00 0.00 C ATOM 136 O ASP A 9 -3.091 -6.264 -0.442 1.00 0.00 O ATOM 137 CB ASP A 9 -3.984 -6.934 2.338 1.00 0.00 C ATOM 138 CG ASP A 9 -4.406 -8.134 1.513 1.00 0.00 C ATOM 139 OD1 ASP A 9 -5.617 -8.274 1.243 1.00 0.00 O ATOM 140 OD2 ASP A 9 -3.525 -8.935 1.136 1.00 0.00 O ATOM 0 H ASP A 9 -6.086 -6.396 1.172 1.00 0.00 H new ATOM 0 HA ASP A 9 -4.072 -4.787 2.296 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -2.934 -7.036 2.611 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -4.554 -6.916 3.267 1.00 0.00 H new ATOM 145 N GLY A 10 -2.300 -4.445 0.620 1.00 0.00 N ATOM 146 CA GLY A 10 -1.263 -4.213 -0.367 1.00 0.00 C ATOM 147 C GLY A 10 -1.424 -2.882 -1.078 1.00 0.00 C ATOM 148 O GLY A 10 -0.450 -2.314 -1.572 1.00 0.00 O ATOM 0 H GLY A 10 -2.320 -3.773 1.387 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -0.289 -4.245 0.120 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.279 -5.018 -1.102 1.00 0.00 H new ATOM 152 N MET A 11 -2.656 -2.382 -1.127 1.00 0.00 N ATOM 153 CA MET A 11 -2.937 -1.110 -1.782 1.00 0.00 C ATOM 154 C MET A 11 -3.508 -0.103 -0.789 1.00 0.00 C ATOM 155 O MET A 11 -4.420 -0.417 -0.025 1.00 0.00 O ATOM 156 CB MET A 11 -3.916 -1.315 -2.939 1.00 0.00 C ATOM 157 CG MET A 11 -3.242 -1.691 -4.248 1.00 0.00 C ATOM 158 SD MET A 11 -4.322 -2.635 -5.340 1.00 0.00 S ATOM 159 CE MET A 11 -3.244 -2.884 -6.749 1.00 0.00 C ATOM 0 H MET A 11 -3.473 -2.838 -0.722 1.00 0.00 H new ATOM 0 HA MET A 11 -2.000 -0.715 -2.174 1.00 0.00 H new ATOM 0 HB2 MET A 11 -4.626 -2.096 -2.668 1.00 0.00 H new ATOM 0 HB3 MET A 11 -4.489 -0.400 -3.085 1.00 0.00 H new ATOM 0 HG2 MET A 11 -2.918 -0.784 -4.759 1.00 0.00 H new ATOM 0 HG3 MET A 11 -2.346 -2.275 -4.036 1.00 0.00 H new ATOM 0 HE1 MET A 11 -3.771 -3.455 -7.514 1.00 0.00 H new ATOM 0 HE2 MET A 11 -2.949 -1.917 -7.157 1.00 0.00 H new ATOM 0 HE3 MET A 11 -2.355 -3.432 -6.435 1.00 0.00 H new ATOM 169 N GLN A 12 -2.963 1.108 -0.806 1.00 0.00 N ATOM 170 CA GLN A 12 -3.417 2.162 0.092 1.00 0.00 C ATOM 171 C GLN A 12 -3.551 3.489 -0.648 1.00 0.00 C ATOM 172 O GLN A 12 -2.750 3.805 -1.528 1.00 0.00 O ATOM 173 CB GLN A 12 -2.447 2.317 1.265 1.00 0.00 C ATOM 174 CG GLN A 12 -2.785 1.432 2.455 1.00 0.00 C ATOM 175 CD GLN A 12 -2.267 1.994 3.763 1.00 0.00 C ATOM 176 OE1 GLN A 12 -1.905 3.167 3.850 1.00 0.00 O ATOM 177 NE2 GLN A 12 -2.230 1.156 4.793 1.00 0.00 N ATOM 0 H GLN A 12 -2.206 1.384 -1.432 1.00 0.00 H new ATOM 0 HA GLN A 12 -4.397 1.878 0.475 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -1.438 2.084 0.925 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -2.442 3.358 1.587 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -3.866 1.312 2.518 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -2.362 0.440 2.297 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -2.540 0.191 4.677 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -1.892 1.477 5.700 1.00 0.00 H new ATOM 186 N MET A 13 -4.570 4.263 -0.287 1.00 0.00 N ATOM 187 CA MET A 13 -4.809 5.555 -0.917 1.00 0.00 C ATOM 188 C MET A 13 -4.001 6.652 -0.232 1.00 0.00 C ATOM 189 O MET A 13 -4.032 6.789 0.991 1.00 0.00 O ATOM 190 CB MET A 13 -6.298 5.901 -0.873 1.00 0.00 C ATOM 191 CG MET A 13 -6.751 6.789 -2.020 1.00 0.00 C ATOM 192 SD MET A 13 -8.536 7.041 -2.041 1.00 0.00 S ATOM 193 CE MET A 13 -8.832 7.515 -0.340 1.00 0.00 C ATOM 0 H MET A 13 -5.243 4.017 0.439 1.00 0.00 H new ATOM 0 HA MET A 13 -4.489 5.488 -1.957 1.00 0.00 H new ATOM 0 HB2 MET A 13 -6.877 4.978 -0.889 1.00 0.00 H new ATOM 0 HB3 MET A 13 -6.519 6.400 0.071 1.00 0.00 H new ATOM 0 HG2 MET A 13 -6.253 7.755 -1.945 1.00 0.00 H new ATOM 0 HG3 MET A 13 -6.440 6.343 -2.965 1.00 0.00 H new ATOM 0 HE1 MET A 13 -9.751 8.098 -0.279 1.00 0.00 H new ATOM 0 HE2 MET A 13 -8.929 6.621 0.275 1.00 0.00 H new ATOM 0 HE3 MET A 13 -7.997 8.115 0.021 1.00 0.00 H new ATOM 203 N LEU A 14 -3.275 7.431 -1.028 1.00 0.00 N ATOM 204 CA LEU A 14 -2.459 8.517 -0.498 1.00 0.00 C ATOM 205 C LEU A 14 -3.272 9.802 -0.379 1.00 0.00 C ATOM 206 O LEU A 14 -4.446 9.841 -0.744 1.00 0.00 O ATOM 207 CB LEU A 14 -1.241 8.751 -1.396 1.00 0.00 C ATOM 208 CG LEU A 14 -0.547 7.481 -1.889 1.00 0.00 C ATOM 209 CD1 LEU A 14 0.609 7.831 -2.814 1.00 0.00 C ATOM 210 CD2 LEU A 14 -0.057 6.652 -0.712 1.00 0.00 C ATOM 0 H LEU A 14 -3.235 7.330 -2.042 1.00 0.00 H new ATOM 0 HA LEU A 14 -2.120 8.231 0.498 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -1.554 9.335 -2.261 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -0.516 9.354 -0.849 1.00 0.00 H new ATOM 0 HG LEU A 14 -1.269 6.888 -2.450 1.00 0.00 H new ATOM 0 HD11 LEU A 14 1.092 6.915 -3.156 1.00 0.00 H new ATOM 0 HD12 LEU A 14 0.232 8.385 -3.674 1.00 0.00 H new ATOM 0 HD13 LEU A 14 1.333 8.444 -2.276 1.00 0.00 H new ATOM 0 HD21 LEU A 14 0.434 5.752 -1.081 1.00 0.00 H new ATOM 0 HD22 LEU A 14 0.651 7.237 -0.124 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -0.904 6.372 -0.086 1.00 0.00 H new ATOM 222 N ARG A 15 -2.638 10.851 0.135 1.00 0.00 N ATOM 223 CA ARG A 15 -3.303 12.138 0.301 1.00 0.00 C ATOM 224 C ARG A 15 -3.774 12.687 -1.041 1.00 0.00 C ATOM 225 O ARG A 15 -4.777 13.396 -1.117 1.00 0.00 O ATOM 226 CB ARG A 15 -2.361 13.139 0.973 1.00 0.00 C ATOM 227 CG ARG A 15 -1.034 13.304 0.251 1.00 0.00 C ATOM 228 CD ARG A 15 -0.166 14.361 0.916 1.00 0.00 C ATOM 229 NE ARG A 15 0.061 14.071 2.329 1.00 0.00 N ATOM 230 CZ ARG A 15 0.788 14.842 3.136 1.00 0.00 C ATOM 231 NH1 ARG A 15 1.356 15.949 2.673 1.00 0.00 N ATOM 232 NH2 ARG A 15 0.945 14.507 4.409 1.00 0.00 N ATOM 0 H ARG A 15 -1.666 10.835 0.443 1.00 0.00 H new ATOM 0 HA ARG A 15 -4.176 11.987 0.936 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -2.856 14.108 1.032 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -2.171 12.816 1.996 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -0.504 12.351 0.239 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -1.215 13.581 -0.787 1.00 0.00 H new ATOM 0 HD2 ARG A 15 0.792 14.421 0.400 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -0.643 15.336 0.818 1.00 0.00 H new ATOM 0 HE ARG A 15 -0.362 13.229 2.721 1.00 0.00 H new ATOM 0 HH11 ARG A 15 1.237 16.213 1.695 1.00 0.00 H new ATOM 0 HH12 ARG A 15 1.912 16.536 3.295 1.00 0.00 H new ATOM 0 HH21 ARG A 15 0.509 13.659 4.771 1.00 0.00 H new ATOM 0 HH22 ARG A 15 1.502 15.098 5.027 1.00 0.00 H new ATOM 246 N SER A 16 -3.043 12.354 -2.101 1.00 0.00 N ATOM 247 CA SER A 16 -3.386 12.812 -3.440 1.00 0.00 C ATOM 248 C SER A 16 -4.694 12.187 -3.912 1.00 0.00 C ATOM 249 O SER A 16 -5.476 12.818 -4.622 1.00 0.00 O ATOM 250 CB SER A 16 -2.262 12.473 -4.422 1.00 0.00 C ATOM 251 OG SER A 16 -1.024 12.330 -3.748 1.00 0.00 O ATOM 0 H SER A 16 -2.209 11.768 -2.057 1.00 0.00 H new ATOM 0 HA SER A 16 -3.514 13.894 -3.404 1.00 0.00 H new ATOM 0 HB2 SER A 16 -2.502 11.550 -4.950 1.00 0.00 H new ATOM 0 HB3 SER A 16 -2.182 13.258 -5.174 1.00 0.00 H new ATOM 0 HG SER A 16 -0.322 12.112 -4.396 1.00 0.00 H new ATOM 257 N GLY A 17 -4.926 10.940 -3.511 1.00 0.00 N ATOM 258 CA GLY A 17 -6.143 10.250 -3.901 1.00 0.00 C ATOM 259 C GLY A 17 -5.864 8.939 -4.612 1.00 0.00 C ATOM 260 O GLY A 17 -6.671 8.012 -4.558 1.00 0.00 O ATOM 0 H GLY A 17 -4.294 10.396 -2.924 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -6.748 10.058 -3.015 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -6.730 10.896 -4.554 1.00 0.00 H new ATOM 264 N GLN A 18 -4.718 8.864 -5.280 1.00 0.00 N ATOM 265 CA GLN A 18 -4.334 7.658 -6.005 1.00 0.00 C ATOM 266 C GLN A 18 -3.983 6.531 -5.040 1.00 0.00 C ATOM 267 O GLN A 18 -3.425 6.767 -3.969 1.00 0.00 O ATOM 268 CB GLN A 18 -3.145 7.946 -6.924 1.00 0.00 C ATOM 269 CG GLN A 18 -3.341 9.166 -7.809 1.00 0.00 C ATOM 270 CD GLN A 18 -3.657 8.799 -9.246 1.00 0.00 C ATOM 271 OE1 GLN A 18 -4.794 8.935 -9.698 1.00 0.00 O ATOM 272 NE2 GLN A 18 -2.650 8.329 -9.972 1.00 0.00 N ATOM 0 H GLN A 18 -4.039 9.623 -5.335 1.00 0.00 H new ATOM 0 HA GLN A 18 -5.184 7.343 -6.610 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -2.252 8.089 -6.315 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -2.965 7.075 -7.555 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -4.150 9.776 -7.407 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -2.439 9.777 -7.784 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -1.723 8.233 -9.557 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -2.803 8.064 -10.945 1.00 0.00 H new ATOM 281 N CYS A 19 -4.315 5.303 -5.428 1.00 0.00 N ATOM 282 CA CYS A 19 -4.035 4.137 -4.597 1.00 0.00 C ATOM 283 C CYS A 19 -2.769 3.428 -5.066 1.00 0.00 C ATOM 284 O CYS A 19 -2.763 2.773 -6.107 1.00 0.00 O ATOM 285 CB CYS A 19 -5.219 3.169 -4.623 1.00 0.00 C ATOM 286 SG CYS A 19 -5.666 2.496 -2.990 1.00 0.00 S ATOM 0 H CYS A 19 -4.778 5.090 -6.312 1.00 0.00 H new ATOM 0 HA CYS A 19 -3.880 4.479 -3.574 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -6.085 3.682 -5.042 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -4.984 2.342 -5.293 1.00 0.00 H new ATOM 291 N VAL A 20 -1.698 3.564 -4.291 1.00 0.00 N ATOM 292 CA VAL A 20 -0.426 2.936 -4.626 1.00 0.00 C ATOM 293 C VAL A 20 -0.220 1.651 -3.831 1.00 0.00 C ATOM 294 O VAL A 20 -0.822 1.460 -2.774 1.00 0.00 O ATOM 295 CB VAL A 20 0.757 3.890 -4.366 1.00 0.00 C ATOM 296 CG1 VAL A 20 0.844 4.251 -2.890 1.00 0.00 C ATOM 297 CG2 VAL A 20 2.060 3.271 -4.849 1.00 0.00 C ATOM 0 H VAL A 20 -1.686 4.104 -3.426 1.00 0.00 H new ATOM 0 HA VAL A 20 -0.460 2.697 -5.689 1.00 0.00 H new ATOM 0 HB VAL A 20 0.587 4.808 -4.929 1.00 0.00 H new ATOM 0 HG11 VAL A 20 1.686 4.925 -2.729 1.00 0.00 H new ATOM 0 HG12 VAL A 20 -0.078 4.742 -2.581 1.00 0.00 H new ATOM 0 HG13 VAL A 20 0.987 3.345 -2.302 1.00 0.00 H new ATOM 0 HG21 VAL A 20 2.883 3.959 -4.657 1.00 0.00 H new ATOM 0 HG22 VAL A 20 2.237 2.336 -4.318 1.00 0.00 H new ATOM 0 HG23 VAL A 20 1.994 3.074 -5.919 1.00 0.00 H new ATOM 307 N ALA A 21 0.634 0.773 -4.346 1.00 0.00 N ATOM 308 CA ALA A 21 0.920 -0.494 -3.684 1.00 0.00 C ATOM 309 C ALA A 21 2.058 -0.346 -2.681 1.00 0.00 C ATOM 310 O ALA A 21 2.960 0.472 -2.866 1.00 0.00 O ATOM 311 CB ALA A 21 1.257 -1.563 -4.714 1.00 0.00 C ATOM 0 H ALA A 21 1.140 0.916 -5.220 1.00 0.00 H new ATOM 0 HA ALA A 21 0.028 -0.799 -3.138 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.468 -2.504 -4.206 1.00 0.00 H new ATOM 0 HB2 ALA A 21 0.412 -1.697 -5.389 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.132 -1.255 -5.285 1.00 0.00 H new ATOM 317 N THR A 22 2.011 -1.141 -1.618 1.00 0.00 N ATOM 318 CA THR A 22 3.039 -1.099 -0.584 1.00 0.00 C ATOM 319 C THR A 22 4.411 -1.423 -1.168 1.00 0.00 C ATOM 320 O THR A 22 4.837 -2.577 -1.172 1.00 0.00 O ATOM 321 CB THR A 22 2.705 -2.082 0.538 1.00 0.00 C ATOM 322 OG1 THR A 22 1.302 -2.248 0.657 1.00 0.00 O ATOM 323 CG2 THR A 22 3.232 -1.649 1.889 1.00 0.00 C ATOM 0 H THR A 22 1.272 -1.823 -1.449 1.00 0.00 H new ATOM 0 HA THR A 22 3.067 -0.089 -0.175 1.00 0.00 H new ATOM 0 HB THR A 22 3.192 -3.017 0.259 1.00 0.00 H new ATOM 0 HG1 THR A 22 1.108 -2.882 1.379 1.00 0.00 H new ATOM 0 HG21 THR A 22 2.960 -2.391 2.640 1.00 0.00 H new ATOM 0 HG22 THR A 22 4.317 -1.559 1.844 1.00 0.00 H new ATOM 0 HG23 THR A 22 2.798 -0.686 2.157 1.00 0.00 H new ATOM 331 N THR A 23 5.096 -0.396 -1.661 1.00 0.00 N ATOM 332 CA THR A 23 6.420 -0.572 -2.247 1.00 0.00 C ATOM 333 C THR A 23 7.511 -0.210 -1.245 1.00 0.00 C ATOM 334 O THR A 23 8.580 0.271 -1.624 1.00 0.00 O ATOM 335 CB THR A 23 6.560 0.285 -3.507 1.00 0.00 C ATOM 336 OG1 THR A 23 5.754 1.446 -3.414 1.00 0.00 O ATOM 337 CG2 THR A 23 6.170 -0.446 -4.773 1.00 0.00 C ATOM 0 H THR A 23 4.757 0.566 -1.666 1.00 0.00 H new ATOM 0 HA THR A 23 6.535 -1.622 -2.516 1.00 0.00 H new ATOM 0 HB THR A 23 7.617 0.542 -3.567 1.00 0.00 H new ATOM 0 HG1 THR A 23 5.858 1.982 -4.228 1.00 0.00 H new ATOM 0 HG21 THR A 23 6.292 0.218 -5.629 1.00 0.00 H new ATOM 0 HG22 THR A 23 6.807 -1.321 -4.899 1.00 0.00 H new ATOM 0 HG23 THR A 23 5.129 -0.762 -4.705 1.00 0.00 H new ATOM 345 N GLU A 24 7.235 -0.443 0.033 1.00 0.00 N ATOM 346 CA GLU A 24 8.197 -0.141 1.088 1.00 0.00 C ATOM 347 C GLU A 24 9.367 -1.121 1.054 1.00 0.00 C ATOM 348 O GLU A 24 9.186 -2.304 0.763 1.00 0.00 O ATOM 349 CB GLU A 24 7.514 -0.189 2.457 1.00 0.00 C ATOM 350 CG GLU A 24 6.880 1.129 2.869 1.00 0.00 C ATOM 351 CD GLU A 24 7.046 1.418 4.347 1.00 0.00 C ATOM 352 OE1 GLU A 24 7.192 0.455 5.128 1.00 0.00 O ATOM 353 OE2 GLU A 24 7.029 2.609 4.725 1.00 0.00 O ATOM 0 H GLU A 24 6.355 -0.839 0.364 1.00 0.00 H new ATOM 0 HA GLU A 24 8.584 0.864 0.918 1.00 0.00 H new ATOM 0 HB2 GLU A 24 6.746 -0.963 2.443 1.00 0.00 H new ATOM 0 HB3 GLU A 24 8.247 -0.480 3.209 1.00 0.00 H new ATOM 0 HG2 GLU A 24 7.326 1.939 2.292 1.00 0.00 H new ATOM 0 HG3 GLU A 24 5.818 1.110 2.623 1.00 0.00 H new ATOM 360 N PRO A 25 10.589 -0.642 1.349 1.00 0.00 N ATOM 361 CA PRO A 25 11.788 -1.483 1.346 1.00 0.00 C ATOM 362 C PRO A 25 11.873 -2.381 2.581 1.00 0.00 C ATOM 363 O PRO A 25 12.091 -1.898 3.693 1.00 0.00 O ATOM 364 CB PRO A 25 12.926 -0.464 1.351 1.00 0.00 C ATOM 365 CG PRO A 25 12.361 0.722 2.054 1.00 0.00 C ATOM 366 CD PRO A 25 10.897 0.758 1.705 1.00 0.00 C ATOM 0 HA PRO A 25 11.807 -2.166 0.497 1.00 0.00 H new ATOM 0 HB2 PRO A 25 13.804 -0.851 1.869 1.00 0.00 H new ATOM 0 HB3 PRO A 25 13.239 -0.213 0.337 1.00 0.00 H new ATOM 0 HG2 PRO A 25 12.503 0.640 3.132 1.00 0.00 H new ATOM 0 HG3 PRO A 25 12.860 1.637 1.736 1.00 0.00 H new ATOM 0 HD2 PRO A 25 10.293 1.100 2.545 1.00 0.00 H new ATOM 0 HD3 PRO A 25 10.700 1.435 0.874 1.00 0.00 H new ATOM 374 N PRO A 26 11.704 -3.705 2.405 1.00 0.00 N ATOM 375 CA PRO A 26 11.766 -4.660 3.515 1.00 0.00 C ATOM 376 C PRO A 26 13.193 -4.883 4.004 1.00 0.00 C ATOM 377 O PRO A 26 14.124 -4.983 3.204 1.00 0.00 O ATOM 378 CB PRO A 26 11.201 -5.942 2.908 1.00 0.00 C ATOM 379 CG PRO A 26 11.517 -5.839 1.456 1.00 0.00 C ATOM 380 CD PRO A 26 11.441 -4.375 1.116 1.00 0.00 C ATOM 0 HA PRO A 26 11.217 -4.310 4.389 1.00 0.00 H new ATOM 0 HB2 PRO A 26 11.658 -6.826 3.352 1.00 0.00 H new ATOM 0 HB3 PRO A 26 10.127 -6.021 3.076 1.00 0.00 H new ATOM 0 HG2 PRO A 26 12.509 -6.238 1.244 1.00 0.00 H new ATOM 0 HG3 PRO A 26 10.808 -6.415 0.861 1.00 0.00 H new ATOM 0 HD2 PRO A 26 12.179 -4.099 0.363 1.00 0.00 H new ATOM 0 HD3 PRO A 26 10.463 -4.106 0.717 1.00 0.00 H new ATOM 388 N PHE A 27 13.360 -4.964 5.320 1.00 0.00 N ATOM 389 CA PHE A 27 14.676 -5.177 5.911 1.00 0.00 C ATOM 390 C PHE A 27 14.578 -5.315 7.428 1.00 0.00 C ATOM 391 O PHE A 27 15.411 -4.787 8.164 1.00 0.00 O ATOM 392 CB PHE A 27 15.611 -4.021 5.551 1.00 0.00 C ATOM 393 CG PHE A 27 17.012 -4.459 5.233 1.00 0.00 C ATOM 394 CD1 PHE A 27 17.840 -4.955 6.227 1.00 0.00 C ATOM 395 CD2 PHE A 27 17.503 -4.374 3.939 1.00 0.00 C ATOM 396 CE1 PHE A 27 19.129 -5.360 5.937 1.00 0.00 C ATOM 397 CE2 PHE A 27 18.791 -4.776 3.644 1.00 0.00 C ATOM 398 CZ PHE A 27 19.605 -5.269 4.643 1.00 0.00 C ATOM 0 H PHE A 27 12.601 -4.885 5.997 1.00 0.00 H new ATOM 0 HA PHE A 27 15.082 -6.104 5.507 1.00 0.00 H new ATOM 0 HB2 PHE A 27 15.202 -3.488 4.693 1.00 0.00 H new ATOM 0 HB3 PHE A 27 15.639 -3.315 6.381 1.00 0.00 H new ATOM 0 HD1 PHE A 27 17.474 -5.026 7.240 1.00 0.00 H new ATOM 0 HD2 PHE A 27 16.871 -3.989 3.153 1.00 0.00 H new ATOM 0 HE1 PHE A 27 19.763 -5.747 6.721 1.00 0.00 H new ATOM 0 HE2 PHE A 27 19.161 -4.704 2.632 1.00 0.00 H new ATOM 0 HZ PHE A 27 20.613 -5.583 4.414 1.00 0.00 H new ATOM 408 N ASP A 28 13.556 -6.031 7.886 1.00 0.00 N ATOM 409 CA ASP A 28 13.351 -6.237 9.316 1.00 0.00 C ATOM 410 C ASP A 28 14.442 -7.133 9.899 1.00 0.00 C ATOM 411 O ASP A 28 15.090 -6.774 10.882 1.00 0.00 O ATOM 412 CB ASP A 28 11.972 -6.852 9.572 1.00 0.00 C ATOM 413 CG ASP A 28 10.973 -5.834 10.086 1.00 0.00 C ATOM 414 OD1 ASP A 28 11.343 -5.032 10.969 1.00 0.00 O ATOM 415 OD2 ASP A 28 9.819 -5.838 9.604 1.00 0.00 O ATOM 0 H ASP A 28 12.859 -6.477 7.290 1.00 0.00 H new ATOM 0 HA ASP A 28 13.403 -5.267 9.810 1.00 0.00 H new ATOM 0 HB2 ASP A 28 11.596 -7.292 8.648 1.00 0.00 H new ATOM 0 HB3 ASP A 28 12.067 -7.662 10.295 1.00 0.00 H new ATOM 420 N PRO A 29 14.663 -8.317 9.299 1.00 0.00 N ATOM 421 CA PRO A 29 15.683 -9.260 9.768 1.00 0.00 C ATOM 422 C PRO A 29 17.058 -8.611 9.886 1.00 0.00 C ATOM 423 O PRO A 29 17.315 -7.566 9.289 1.00 0.00 O ATOM 424 CB PRO A 29 15.696 -10.343 8.685 1.00 0.00 C ATOM 425 CG PRO A 29 14.346 -10.272 8.060 1.00 0.00 C ATOM 426 CD PRO A 29 13.937 -8.827 8.120 1.00 0.00 C ATOM 0 HA PRO A 29 15.458 -9.640 10.765 1.00 0.00 H new ATOM 0 HB2 PRO A 29 16.481 -10.160 7.952 1.00 0.00 H new ATOM 0 HB3 PRO A 29 15.883 -11.328 9.113 1.00 0.00 H new ATOM 0 HG2 PRO A 29 14.374 -10.627 7.030 1.00 0.00 H new ATOM 0 HG3 PRO A 29 13.635 -10.901 8.595 1.00 0.00 H new ATOM 0 HD2 PRO A 29 14.217 -8.292 7.213 1.00 0.00 H new ATOM 0 HD3 PRO A 29 12.858 -8.719 8.234 1.00 0.00 H new ATOM 434 N ASP A 30 17.938 -9.236 10.662 1.00 0.00 N ATOM 435 CA ASP A 30 19.287 -8.718 10.858 1.00 0.00 C ATOM 436 C ASP A 30 20.112 -9.662 11.724 1.00 0.00 C ATOM 437 O ASP A 30 21.049 -10.301 11.248 1.00 0.00 O ATOM 438 CB ASP A 30 19.235 -7.330 11.501 1.00 0.00 C ATOM 439 CG ASP A 30 20.262 -6.382 10.913 1.00 0.00 C ATOM 440 OD1 ASP A 30 20.625 -6.559 9.731 1.00 0.00 O ATOM 441 OD2 ASP A 30 20.705 -5.465 11.636 1.00 0.00 O ATOM 0 H ASP A 30 17.741 -10.101 11.165 1.00 0.00 H new ATOM 0 HA ASP A 30 19.765 -8.640 9.881 1.00 0.00 H new ATOM 0 HB2 ASP A 30 18.238 -6.909 11.369 1.00 0.00 H new ATOM 0 HB3 ASP A 30 19.403 -7.423 12.574 1.00 0.00 H new ATOM 446 N SER A 31 19.754 -9.744 12.999 1.00 0.00 N ATOM 447 CA SER A 31 20.458 -10.610 13.939 1.00 0.00 C ATOM 448 C SER A 31 19.820 -10.543 15.323 1.00 0.00 C ATOM 449 O SER A 31 19.710 -11.553 16.016 1.00 0.00 O ATOM 450 CB SER A 31 21.932 -10.214 14.025 1.00 0.00 C ATOM 451 OG SER A 31 22.111 -8.838 13.735 1.00 0.00 O ATOM 0 H SER A 31 18.979 -9.221 13.407 1.00 0.00 H new ATOM 0 HA SER A 31 20.385 -11.635 13.574 1.00 0.00 H new ATOM 0 HB2 SER A 31 22.312 -10.430 15.024 1.00 0.00 H new ATOM 0 HB3 SER A 31 22.514 -10.814 13.326 1.00 0.00 H new ATOM 0 HG SER A 31 23.062 -8.611 13.799 1.00 0.00 H new ATOM 457 N TYR A 32 19.405 -9.345 15.717 1.00 0.00 N ATOM 458 CA TYR A 32 18.777 -9.143 17.017 1.00 0.00 C ATOM 459 C TYR A 32 17.662 -8.106 16.929 1.00 0.00 C ATOM 460 O TYR A 32 17.616 -7.372 15.920 1.00 0.00 O ATOM 461 CB TYR A 32 19.820 -8.704 18.046 1.00 0.00 C ATOM 462 CG TYR A 32 19.676 -9.391 19.387 1.00 0.00 C ATOM 463 CD1 TYR A 32 20.136 -10.688 19.577 1.00 0.00 C ATOM 464 CD2 TYR A 32 19.080 -8.742 20.461 1.00 0.00 C ATOM 465 CE1 TYR A 32 20.006 -11.318 20.800 1.00 0.00 C ATOM 466 CE2 TYR A 32 18.946 -9.366 21.686 1.00 0.00 C ATOM 467 CZ TYR A 32 19.411 -10.654 21.850 1.00 0.00 C ATOM 468 OH TYR A 32 19.277 -11.279 23.070 1.00 0.00 O ATOM 469 OXT TYR A 32 16.843 -8.036 17.870 1.00 0.00 O ATOM 0 H TYR A 32 19.492 -8.498 15.155 1.00 0.00 H new ATOM 0 HA TYR A 32 18.341 -10.090 17.333 1.00 0.00 H new ATOM 0 HB2 TYR A 32 20.816 -8.904 17.650 1.00 0.00 H new ATOM 0 HB3 TYR A 32 19.745 -7.626 18.190 1.00 0.00 H new ATOM 0 HD1 TYR A 32 20.603 -11.212 18.756 1.00 0.00 H new ATOM 0 HD2 TYR A 32 18.715 -7.733 20.336 1.00 0.00 H new ATOM 0 HE1 TYR A 32 20.369 -12.326 20.932 1.00 0.00 H new ATOM 0 HE2 TYR A 32 18.480 -8.848 22.511 1.00 0.00 H new ATOM 0 HH TYR A 32 18.838 -10.672 23.702 1.00 0.00 H new TER 479 TYR A 32