USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 173 hydrogens (2 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 15 GLN : amide:sc= -10.2! C(o=-14!,f=-19!) USER MOD Set 1.2: A 18 GLN : amide:sc= -3.62! C(o=-14!,f=-17!) USER MOD Single : A 1 PHE N :NH3+ 176:sc= 0.00381 (180deg=0) USER MOD Single : A 2 ASN :FLIP amide:sc= -2.56! C(o=-3.9!,f=-2.6!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= -0.0417 USER MOD Single : A 16 TYR OH : rot 69:sc= 0.179 USER MOD Single : A 17 GLN : amide:sc= 0 K(o=0,f=-0.91) USER MOD Single : A 19 HIS : no HD1:sc= -0.121 X(o=-0.12,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -1.437 -10.822 2.809 1.00 0.00 N ATOM 2 CA PHE A 1 -2.410 -11.328 3.762 1.00 0.00 C ATOM 3 C PHE A 1 -3.465 -12.189 3.063 1.00 0.00 C ATOM 4 O PHE A 1 -3.671 -13.344 3.430 1.00 0.00 O ATOM 5 CB PHE A 1 -3.095 -10.113 4.390 1.00 0.00 C ATOM 6 CG PHE A 1 -2.245 -9.394 5.441 1.00 0.00 C ATOM 7 CD1 PHE A 1 -2.114 -9.923 6.687 1.00 0.00 C ATOM 8 CD2 PHE A 1 -1.622 -8.226 5.129 1.00 0.00 C ATOM 9 CE1 PHE A 1 -1.326 -9.256 7.662 1.00 0.00 C ATOM 10 CE2 PHE A 1 -0.835 -7.560 6.104 1.00 0.00 C ATOM 11 CZ PHE A 1 -0.702 -8.088 7.350 1.00 0.00 C ATOM 0 H1 PHE A 1 -0.772 -10.187 3.295 1.00 0.00 H new ATOM 0 H2 PHE A 1 -0.913 -11.618 2.392 1.00 0.00 H new ATOM 0 H3 PHE A 1 -1.928 -10.298 2.056 1.00 0.00 H new ATOM 0 HA PHE A 1 -1.912 -11.946 4.510 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -3.354 -9.406 3.601 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -4.030 -10.433 4.850 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -2.609 -10.850 6.935 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -1.726 -7.806 4.140 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -1.222 -9.676 8.652 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -0.341 -6.632 5.856 1.00 0.00 H new ATOM 0 HZ PHE A 1 -0.102 -7.581 8.091 1.00 0.00 H new ATOM 21 N ASN A 2 -4.105 -11.591 2.069 1.00 0.00 N ATOM 22 CA ASN A 2 -5.134 -12.289 1.316 1.00 0.00 C ATOM 23 C ASN A 2 -5.717 -11.344 0.262 1.00 0.00 C ATOM 24 O ASN A 2 -6.681 -10.630 0.529 1.00 0.00 O ATOM 25 CB ASN A 2 -6.274 -12.740 2.229 1.00 0.00 C ATOM 26 CG ASN A 2 -6.867 -11.554 2.993 1.00 0.00 C ATOM 27 OD1 ASN A 2 -6.203 -11.240 4.102 1.00 0.00 O flip ATOM 28 ND2 ASN A 2 -7.860 -10.964 2.602 1.00 0.00 N flip ATOM 0 H ASN A 2 -3.931 -10.632 1.768 1.00 0.00 H new ATOM 0 HA ASN A 2 -4.678 -13.163 0.851 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -7.052 -13.220 1.635 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -5.906 -13.485 2.935 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -8.322 -11.257 1.741 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -8.229 -10.177 3.136 1.00 0.00 H new ATOM 35 N ALA A 3 -5.105 -11.372 -0.913 1.00 0.00 N ATOM 36 CA ALA A 3 -5.552 -10.527 -2.008 1.00 0.00 C ATOM 37 C ALA A 3 -4.696 -10.807 -3.244 1.00 0.00 C ATOM 38 O ALA A 3 -3.968 -9.933 -3.713 1.00 0.00 O ATOM 39 CB ALA A 3 -5.493 -9.060 -1.579 1.00 0.00 C ATOM 0 H ALA A 3 -4.305 -11.966 -1.131 1.00 0.00 H new ATOM 0 HA ALA A 3 -6.587 -10.750 -2.266 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -5.828 -8.427 -2.401 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -6.140 -8.907 -0.716 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -4.468 -8.799 -1.315 1.00 0.00 H new ATOM 45 N PRO A 4 -4.813 -12.064 -3.753 1.00 0.00 N ATOM 46 CA PRO A 4 -4.059 -12.471 -4.926 1.00 0.00 C ATOM 47 C PRO A 4 -4.654 -11.863 -6.198 1.00 0.00 C ATOM 48 O PRO A 4 -5.056 -12.587 -7.107 1.00 0.00 O ATOM 49 CB PRO A 4 -4.105 -13.989 -4.916 1.00 0.00 C ATOM 50 CG PRO A 4 -5.265 -14.366 -4.009 1.00 0.00 C ATOM 51 CD PRO A 4 -5.665 -13.126 -3.226 1.00 0.00 C ATOM 0 HA PRO A 4 -3.028 -12.117 -4.907 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -4.253 -14.382 -5.922 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -3.168 -14.405 -4.545 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -6.106 -14.734 -4.597 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -4.975 -15.169 -3.331 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -6.721 -12.893 -3.366 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -5.508 -13.265 -2.156 1.00 0.00 H new ATOM 59 N PHE A 5 -4.691 -10.539 -6.222 1.00 0.00 N ATOM 60 CA PHE A 5 -5.229 -9.826 -7.367 1.00 0.00 C ATOM 61 C PHE A 5 -4.566 -8.456 -7.522 1.00 0.00 C ATOM 62 O PHE A 5 -5.249 -7.434 -7.579 1.00 0.00 O ATOM 63 CB PHE A 5 -6.724 -9.629 -7.110 1.00 0.00 C ATOM 64 CG PHE A 5 -7.599 -9.813 -8.351 1.00 0.00 C ATOM 65 CD1 PHE A 5 -7.850 -11.062 -8.827 1.00 0.00 C ATOM 66 CD2 PHE A 5 -8.126 -8.727 -8.979 1.00 0.00 C ATOM 67 CE1 PHE A 5 -8.662 -11.233 -9.979 1.00 0.00 C ATOM 68 CE2 PHE A 5 -8.938 -8.899 -10.131 1.00 0.00 C ATOM 69 CZ PHE A 5 -9.190 -10.147 -10.607 1.00 0.00 C ATOM 0 H PHE A 5 -4.357 -9.941 -5.466 1.00 0.00 H new ATOM 0 HA PHE A 5 -5.044 -10.394 -8.278 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -7.046 -10.334 -6.343 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -6.884 -8.628 -6.710 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -7.432 -11.924 -8.329 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -7.927 -7.735 -8.601 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -8.861 -12.225 -10.357 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -9.356 -8.037 -10.630 1.00 0.00 H new ATOM 0 HZ PHE A 5 -9.809 -10.277 -11.483 1.00 0.00 H new ATOM 79 N ASP A 6 -3.242 -8.478 -7.583 1.00 0.00 N ATOM 80 CA ASP A 6 -2.479 -7.249 -7.730 1.00 0.00 C ATOM 81 C ASP A 6 -1.006 -7.531 -7.429 1.00 0.00 C ATOM 82 O ASP A 6 -0.590 -7.507 -6.271 1.00 0.00 O ATOM 83 CB ASP A 6 -2.966 -6.179 -6.751 1.00 0.00 C ATOM 84 CG ASP A 6 -3.396 -6.704 -5.379 1.00 0.00 C ATOM 85 OD1 ASP A 6 -4.591 -6.721 -5.048 1.00 0.00 O ATOM 86 OD2 ASP A 6 -2.432 -7.113 -4.626 1.00 0.00 O ATOM 0 H ASP A 6 -2.678 -9.327 -7.533 1.00 0.00 H new ATOM 0 HA ASP A 6 -2.609 -6.890 -8.751 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -2.170 -5.448 -6.610 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -3.807 -5.652 -7.201 1.00 0.00 H new ATOM 92 N VAL A 7 -0.257 -7.791 -8.490 1.00 0.00 N ATOM 93 CA VAL A 7 1.161 -8.076 -8.354 1.00 0.00 C ATOM 94 C VAL A 7 1.934 -7.323 -9.438 1.00 0.00 C ATOM 95 O VAL A 7 3.111 -7.599 -9.671 1.00 0.00 O ATOM 96 CB VAL A 7 1.397 -9.588 -8.392 1.00 0.00 C ATOM 97 CG1 VAL A 7 0.709 -10.279 -7.214 1.00 0.00 C ATOM 98 CG2 VAL A 7 0.932 -10.181 -9.724 1.00 0.00 C ATOM 0 H VAL A 7 -0.606 -7.810 -9.448 1.00 0.00 H new ATOM 0 HA VAL A 7 1.530 -7.727 -7.390 1.00 0.00 H new ATOM 0 HB VAL A 7 2.469 -9.763 -8.303 1.00 0.00 H new ATOM 0 HG11 VAL A 7 0.892 -11.352 -7.264 1.00 0.00 H new ATOM 0 HG12 VAL A 7 1.108 -9.886 -6.279 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.364 -10.091 -7.258 1.00 0.00 H new ATOM 0 HG21 VAL A 7 1.111 -11.256 -9.726 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -0.133 -9.990 -9.855 1.00 0.00 H new ATOM 0 HG23 VAL A 7 1.487 -9.720 -10.541 1.00 0.00 H new ATOM 108 N GLY A 8 1.244 -6.387 -10.071 1.00 0.00 N ATOM 109 CA GLY A 8 1.851 -5.592 -11.125 1.00 0.00 C ATOM 110 C GLY A 8 1.763 -6.310 -12.473 1.00 0.00 C ATOM 111 O GLY A 8 1.434 -5.697 -13.488 1.00 0.00 O ATOM 0 H GLY A 8 0.269 -6.161 -9.874 1.00 0.00 H new ATOM 0 HA2 GLY A 8 1.351 -4.626 -11.190 1.00 0.00 H new ATOM 0 HA3 GLY A 8 2.895 -5.395 -10.881 1.00 0.00 H new ATOM 115 N ILE A 9 2.063 -7.600 -12.441 1.00 0.00 N ATOM 116 CA ILE A 9 2.024 -8.408 -13.649 1.00 0.00 C ATOM 117 C ILE A 9 2.932 -7.781 -14.708 1.00 0.00 C ATOM 118 O ILE A 9 2.586 -6.762 -15.302 1.00 0.00 O ATOM 119 CB ILE A 9 0.579 -8.604 -14.115 1.00 0.00 C ATOM 120 CG1 ILE A 9 -0.327 -8.990 -12.944 1.00 0.00 C ATOM 121 CG2 ILE A 9 0.504 -9.618 -15.256 1.00 0.00 C ATOM 122 CD1 ILE A 9 -0.949 -7.748 -12.299 1.00 0.00 C ATOM 0 H ILE A 9 2.334 -8.106 -11.598 1.00 0.00 H new ATOM 0 HA ILE A 9 2.410 -9.408 -13.451 1.00 0.00 H new ATOM 0 HB ILE A 9 0.214 -7.654 -14.505 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -1.116 -9.656 -13.294 1.00 0.00 H new ATOM 0 HG13 ILE A 9 0.249 -9.541 -12.200 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -0.533 -9.739 -15.568 1.00 0.00 H new ATOM 0 HG22 ILE A 9 1.097 -9.262 -16.098 1.00 0.00 H new ATOM 0 HG23 ILE A 9 0.895 -10.577 -14.916 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -1.588 -8.050 -11.470 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -0.158 -7.096 -11.929 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -1.544 -7.213 -13.039 1.00 0.00 H new ATOM 134 N LYS A 10 4.077 -8.417 -14.910 1.00 0.00 N ATOM 135 CA LYS A 10 5.038 -7.934 -15.887 1.00 0.00 C ATOM 136 C LYS A 10 5.530 -6.546 -15.470 1.00 0.00 C ATOM 137 O LYS A 10 4.732 -5.626 -15.300 1.00 0.00 O ATOM 138 CB LYS A 10 4.438 -7.976 -17.295 1.00 0.00 C ATOM 139 CG LYS A 10 4.264 -9.419 -17.773 1.00 0.00 C ATOM 140 CD LYS A 10 4.895 -9.619 -19.152 1.00 0.00 C ATOM 141 CE LYS A 10 5.595 -10.976 -19.242 1.00 0.00 C ATOM 142 NZ LYS A 10 4.819 -11.905 -20.094 1.00 0.00 N ATOM 0 H LYS A 10 4.361 -9.262 -14.414 1.00 0.00 H new ATOM 0 HA LYS A 10 5.911 -8.586 -15.917 1.00 0.00 H new ATOM 0 HB2 LYS A 10 3.473 -7.469 -17.298 1.00 0.00 H new ATOM 0 HB3 LYS A 10 5.085 -7.435 -17.986 1.00 0.00 H new ATOM 0 HG2 LYS A 10 4.722 -10.101 -17.057 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.203 -9.667 -17.815 1.00 0.00 H new ATOM 0 HD2 LYS A 10 4.126 -9.551 -19.921 1.00 0.00 H new ATOM 0 HD3 LYS A 10 5.612 -8.822 -19.347 1.00 0.00 H new ATOM 0 HE2 LYS A 10 6.597 -10.848 -19.652 1.00 0.00 H new ATOM 0 HE3 LYS A 10 5.710 -11.399 -18.244 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 5.309 -12.821 -20.144 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 3.872 -12.040 -19.687 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 4.731 -11.507 -21.051 1.00 0.00 H new ATOM 155 N LEU A 11 6.841 -6.440 -15.316 1.00 0.00 N ATOM 156 CA LEU A 11 7.449 -5.180 -14.922 1.00 0.00 C ATOM 157 C LEU A 11 6.719 -4.629 -13.696 1.00 0.00 C ATOM 158 O LEU A 11 6.148 -3.541 -13.746 1.00 0.00 O ATOM 159 CB LEU A 11 7.486 -4.210 -16.104 1.00 0.00 C ATOM 160 CG LEU A 11 8.143 -4.733 -17.382 1.00 0.00 C ATOM 161 CD1 LEU A 11 7.098 -5.301 -18.344 1.00 0.00 C ATOM 162 CD2 LEU A 11 9.001 -3.651 -18.041 1.00 0.00 C ATOM 0 H LEU A 11 7.500 -7.206 -15.457 1.00 0.00 H new ATOM 0 HA LEU A 11 8.489 -5.332 -14.633 1.00 0.00 H new ATOM 0 HB2 LEU A 11 6.463 -3.916 -16.339 1.00 0.00 H new ATOM 0 HB3 LEU A 11 8.013 -3.308 -15.792 1.00 0.00 H new ATOM 0 HG LEU A 11 8.810 -5.552 -17.112 1.00 0.00 H new ATOM 0 HD11 LEU A 11 7.592 -5.666 -19.244 1.00 0.00 H new ATOM 0 HD12 LEU A 11 6.569 -6.123 -17.862 1.00 0.00 H new ATOM 0 HD13 LEU A 11 6.387 -4.519 -18.612 1.00 0.00 H new ATOM 0 HD21 LEU A 11 9.456 -4.050 -18.948 1.00 0.00 H new ATOM 0 HD22 LEU A 11 8.375 -2.795 -18.295 1.00 0.00 H new ATOM 0 HD23 LEU A 11 9.783 -3.336 -17.350 1.00 0.00 H new ATOM 174 N SER A 12 6.763 -5.404 -12.623 1.00 0.00 N ATOM 175 CA SER A 12 6.113 -5.007 -11.385 1.00 0.00 C ATOM 176 C SER A 12 7.050 -4.121 -10.563 1.00 0.00 C ATOM 177 O SER A 12 7.985 -4.614 -9.936 1.00 0.00 O ATOM 178 CB SER A 12 5.687 -6.229 -10.569 1.00 0.00 C ATOM 179 OG SER A 12 5.837 -6.016 -9.169 1.00 0.00 O ATOM 0 H SER A 12 7.239 -6.305 -12.585 1.00 0.00 H new ATOM 0 HA SER A 12 5.216 -4.442 -11.637 1.00 0.00 H new ATOM 0 HB2 SER A 12 4.647 -6.467 -10.790 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.282 -7.091 -10.870 1.00 0.00 H new ATOM 0 HG SER A 12 5.553 -6.819 -8.684 1.00 0.00 H new ATOM 185 N GLY A 13 6.766 -2.826 -10.594 1.00 0.00 N ATOM 186 CA GLY A 13 7.572 -1.866 -9.859 1.00 0.00 C ATOM 187 C GLY A 13 6.996 -1.622 -8.462 1.00 0.00 C ATOM 188 O GLY A 13 7.736 -1.332 -7.523 1.00 0.00 O ATOM 0 H GLY A 13 5.990 -2.420 -11.116 1.00 0.00 H new ATOM 0 HA2 GLY A 13 8.595 -2.233 -9.776 1.00 0.00 H new ATOM 0 HA3 GLY A 13 7.615 -0.925 -10.408 1.00 0.00 H new ATOM 192 N ALA A 14 5.680 -1.746 -8.369 1.00 0.00 N ATOM 193 CA ALA A 14 4.996 -1.543 -7.103 1.00 0.00 C ATOM 194 C ALA A 14 3.507 -1.312 -7.364 1.00 0.00 C ATOM 195 O ALA A 14 3.138 -0.418 -8.126 1.00 0.00 O ATOM 196 CB ALA A 14 5.645 -0.377 -6.355 1.00 0.00 C ATOM 0 H ALA A 14 5.069 -1.985 -9.150 1.00 0.00 H new ATOM 0 HA ALA A 14 5.086 -2.427 -6.471 1.00 0.00 H new ATOM 0 HB1 ALA A 14 5.133 -0.224 -5.405 1.00 0.00 H new ATOM 0 HB2 ALA A 14 6.695 -0.603 -6.169 1.00 0.00 H new ATOM 0 HB3 ALA A 14 5.571 0.528 -6.957 1.00 0.00 H new ATOM 202 N GLN A 15 2.691 -2.131 -6.719 1.00 0.00 N ATOM 203 CA GLN A 15 1.250 -2.027 -6.872 1.00 0.00 C ATOM 204 C GLN A 15 0.766 -0.648 -6.420 1.00 0.00 C ATOM 205 O GLN A 15 1.305 0.373 -6.847 1.00 0.00 O ATOM 206 CB GLN A 15 0.534 -3.138 -6.100 1.00 0.00 C ATOM 207 CG GLN A 15 1.056 -4.516 -6.513 1.00 0.00 C ATOM 208 CD GLN A 15 2.175 -4.982 -5.581 1.00 0.00 C ATOM 209 OE1 GLN A 15 3.061 -4.230 -5.208 1.00 0.00 O ATOM 210 NE2 GLN A 15 2.087 -6.261 -5.226 1.00 0.00 N ATOM 0 H GLN A 15 3.000 -2.871 -6.088 1.00 0.00 H new ATOM 0 HA GLN A 15 1.008 -2.148 -7.928 1.00 0.00 H new ATOM 0 HB2 GLN A 15 0.681 -2.995 -5.029 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.539 -3.081 -6.285 1.00 0.00 H new ATOM 0 HG2 GLN A 15 0.240 -5.238 -6.496 1.00 0.00 H new ATOM 0 HG3 GLN A 15 1.425 -4.477 -7.538 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.319 -6.835 -5.574 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.787 -6.667 -4.605 1.00 0.00 H new ATOM 219 N TYR A 16 -0.244 -0.660 -5.564 1.00 0.00 N ATOM 220 CA TYR A 16 -0.807 0.577 -5.051 1.00 0.00 C ATOM 221 C TYR A 16 -1.036 0.490 -3.541 1.00 0.00 C ATOM 222 O TYR A 16 -0.752 1.438 -2.810 1.00 0.00 O ATOM 223 CB TYR A 16 -2.156 0.749 -5.751 1.00 0.00 C ATOM 224 CG TYR A 16 -3.051 -0.490 -5.691 1.00 0.00 C ATOM 225 CD1 TYR A 16 -2.848 -1.530 -6.573 1.00 0.00 C ATOM 226 CD2 TYR A 16 -4.062 -0.566 -4.754 1.00 0.00 C ATOM 227 CE1 TYR A 16 -3.691 -2.697 -6.517 1.00 0.00 C ATOM 228 CE2 TYR A 16 -4.905 -1.732 -4.697 1.00 0.00 C ATOM 229 CZ TYR A 16 -4.677 -2.741 -5.582 1.00 0.00 C ATOM 230 OH TYR A 16 -5.473 -3.842 -5.529 1.00 0.00 O ATOM 0 H TYR A 16 -0.688 -1.508 -5.212 1.00 0.00 H new ATOM 0 HA TYR A 16 -0.131 1.412 -5.236 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -2.684 1.588 -5.298 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -1.981 1.008 -6.795 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -2.057 -1.470 -7.306 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -4.221 0.249 -4.064 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -3.543 -3.518 -7.202 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -5.700 -1.804 -3.969 1.00 0.00 H new ATOM 0 HH TYR A 16 -4.952 -4.607 -5.206 1.00 0.00 H new ATOM 240 N GLN A 17 -1.548 -0.656 -3.117 1.00 0.00 N ATOM 241 CA GLN A 17 -1.819 -0.880 -1.707 1.00 0.00 C ATOM 242 C GLN A 17 -0.945 -2.015 -1.172 1.00 0.00 C ATOM 243 O GLN A 17 -1.077 -2.414 -0.016 1.00 0.00 O ATOM 244 CB GLN A 17 -3.302 -1.173 -1.474 1.00 0.00 C ATOM 245 CG GLN A 17 -4.092 0.121 -1.275 1.00 0.00 C ATOM 246 CD GLN A 17 -5.580 -0.172 -1.063 1.00 0.00 C ATOM 247 OE1 GLN A 17 -6.069 -1.257 -1.330 1.00 0.00 O ATOM 248 NE2 GLN A 17 -6.269 0.854 -0.571 1.00 0.00 N ATOM 0 H GLN A 17 -1.783 -1.440 -3.726 1.00 0.00 H new ATOM 0 HA GLN A 17 -1.572 0.030 -1.161 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -3.706 -1.722 -2.324 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -3.417 -1.812 -0.598 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -3.698 0.663 -0.415 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -3.965 0.766 -2.144 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -5.797 1.736 -0.370 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -7.269 0.759 -0.395 1.00 0.00 H new ATOM 257 N GLN A 18 -0.069 -2.504 -2.038 1.00 0.00 N ATOM 258 CA GLN A 18 0.827 -3.585 -1.667 1.00 0.00 C ATOM 259 C GLN A 18 1.859 -3.094 -0.651 1.00 0.00 C ATOM 260 O GLN A 18 3.060 -3.124 -0.915 1.00 0.00 O ATOM 261 CB GLN A 18 1.512 -4.179 -2.901 1.00 0.00 C ATOM 262 CG GLN A 18 2.395 -5.368 -2.519 1.00 0.00 C ATOM 263 CD GLN A 18 1.605 -6.678 -2.577 1.00 0.00 C ATOM 264 OE1 GLN A 18 0.514 -6.751 -3.117 1.00 0.00 O ATOM 265 NE2 GLN A 18 2.217 -7.704 -1.992 1.00 0.00 N ATOM 0 H GLN A 18 0.039 -2.171 -2.996 1.00 0.00 H new ATOM 0 HA GLN A 18 0.237 -4.376 -1.204 1.00 0.00 H new ATOM 0 HB2 GLN A 18 0.759 -4.498 -3.621 1.00 0.00 H new ATOM 0 HB3 GLN A 18 2.117 -3.415 -3.389 1.00 0.00 H new ATOM 0 HG2 GLN A 18 3.249 -5.424 -3.194 1.00 0.00 H new ATOM 0 HG3 GLN A 18 2.792 -5.223 -1.514 1.00 0.00 H new ATOM 0 HE21 GLN A 18 3.131 -7.573 -1.558 1.00 0.00 H new ATOM 0 HE22 GLN A 18 1.772 -8.622 -1.977 1.00 0.00 H new ATOM 274 N HIS A 19 1.354 -2.654 0.493 1.00 0.00 N ATOM 275 CA HIS A 19 2.217 -2.157 1.550 1.00 0.00 C ATOM 276 C HIS A 19 2.949 -0.904 1.069 1.00 0.00 C ATOM 277 O HIS A 19 2.574 0.214 1.423 1.00 0.00 O ATOM 278 CB HIS A 19 3.171 -3.252 2.033 1.00 0.00 C ATOM 279 CG HIS A 19 3.250 -3.379 3.536 1.00 0.00 C ATOM 280 ND1 HIS A 19 4.450 -3.373 4.226 1.00 0.00 N ATOM 281 CD2 HIS A 19 2.267 -3.513 4.472 1.00 0.00 C ATOM 282 CE1 HIS A 19 4.188 -3.500 5.519 1.00 0.00 C ATOM 283 NE2 HIS A 19 2.836 -3.587 5.669 1.00 0.00 N ATOM 0 H HIS A 19 0.358 -2.632 0.710 1.00 0.00 H new ATOM 0 HA HIS A 19 1.614 -1.874 2.413 1.00 0.00 H new ATOM 0 HB2 HIS A 19 2.853 -4.207 1.614 1.00 0.00 H new ATOM 0 HB3 HIS A 19 4.168 -3.049 1.643 1.00 0.00 H new ATOM 0 HD2 HIS A 19 1.206 -3.552 4.273 1.00 0.00 H new ATOM 0 HE1 HIS A 19 4.918 -3.529 6.314 1.00 0.00 H new ATOM 0 HE2 HIS A 19 2.343 -3.692 6.556 1.00 0.00 H new ATOM 291 N GLY A 20 3.980 -1.130 0.268 1.00 0.00 N ATOM 292 CA GLY A 20 4.768 -0.032 -0.267 1.00 0.00 C ATOM 293 C GLY A 20 6.230 -0.445 -0.449 1.00 0.00 C ATOM 294 O GLY A 20 7.068 -0.171 0.409 1.00 0.00 O ATOM 0 H GLY A 20 4.288 -2.058 -0.024 1.00 0.00 H new ATOM 0 HA2 GLY A 20 4.354 0.285 -1.224 1.00 0.00 H new ATOM 0 HA3 GLY A 20 4.709 0.824 0.405 1.00 0.00 H new ATOM 298 N ARG A 21 6.491 -1.098 -1.571 1.00 0.00 N ATOM 299 CA ARG A 21 7.837 -1.550 -1.878 1.00 0.00 C ATOM 300 C ARG A 21 8.443 -2.269 -0.670 1.00 0.00 C ATOM 301 O ARG A 21 9.057 -1.638 0.189 1.00 0.00 O ATOM 302 CB ARG A 21 8.738 -0.378 -2.269 1.00 0.00 C ATOM 303 CG ARG A 21 9.880 -0.842 -3.174 1.00 0.00 C ATOM 304 CD ARG A 21 11.205 -0.197 -2.761 1.00 0.00 C ATOM 305 NE ARG A 21 11.934 0.275 -3.959 1.00 0.00 N ATOM 306 CZ ARG A 21 11.610 1.386 -4.655 1.00 0.00 C ATOM 307 NH1 ARG A 21 10.563 2.150 -4.276 1.00 0.00 N ATOM 308 NH2 ARG A 21 12.331 1.713 -5.711 1.00 0.00 N ATOM 0 H ARG A 21 5.793 -1.325 -2.279 1.00 0.00 H new ATOM 0 HA ARG A 21 7.771 -2.238 -2.721 1.00 0.00 H new ATOM 0 HB2 ARG A 21 8.149 0.383 -2.782 1.00 0.00 H new ATOM 0 HB3 ARG A 21 9.146 0.086 -1.371 1.00 0.00 H new ATOM 0 HG2 ARG A 21 9.969 -1.927 -3.125 1.00 0.00 H new ATOM 0 HG3 ARG A 21 9.655 -0.587 -4.209 1.00 0.00 H new ATOM 0 HD2 ARG A 21 11.017 0.639 -2.087 1.00 0.00 H new ATOM 0 HD3 ARG A 21 11.814 -0.917 -2.215 1.00 0.00 H new ATOM 0 HE ARG A 21 12.732 -0.274 -4.279 1.00 0.00 H new ATOM 0 HH11 ARG A 21 10.011 1.889 -3.459 1.00 0.00 H new ATOM 0 HH12 ARG A 21 10.324 2.988 -4.807 1.00 0.00 H new ATOM 0 HH21 ARG A 21 13.120 1.130 -5.991 1.00 0.00 H new ATOM 0 HH22 ARG A 21 12.100 2.549 -6.248 1.00 0.00 H new ATOM 321 N ALA A 22 8.249 -3.579 -0.643 1.00 0.00 N ATOM 322 CA ALA A 22 8.769 -4.390 0.445 1.00 0.00 C ATOM 323 C ALA A 22 10.296 -4.305 0.455 1.00 0.00 C ATOM 324 O ALA A 22 10.891 -3.859 1.436 1.00 0.00 O ATOM 325 CB ALA A 22 8.266 -5.828 0.296 1.00 0.00 C ATOM 0 H ALA A 22 7.739 -4.099 -1.357 1.00 0.00 H new ATOM 0 HA ALA A 22 8.412 -4.017 1.405 1.00 0.00 H new ATOM 0 HB1 ALA A 22 8.656 -6.436 1.112 1.00 0.00 H new ATOM 0 HB2 ALA A 22 7.176 -5.837 0.325 1.00 0.00 H new ATOM 0 HB3 ALA A 22 8.607 -6.236 -0.656 1.00 0.00 H new ATOM 331 N LEU A 23 10.889 -4.740 -0.647 1.00 0.00 N ATOM 332 CA LEU A 23 12.335 -4.718 -0.779 1.00 0.00 C ATOM 333 C LEU A 23 12.871 -3.391 -0.240 1.00 0.00 C ATOM 334 O LEU A 23 12.286 -2.335 -0.482 1.00 0.00 O ATOM 335 CB LEU A 23 12.747 -5.006 -2.224 1.00 0.00 C ATOM 336 CG LEU A 23 12.295 -6.353 -2.794 1.00 0.00 C ATOM 337 CD1 LEU A 23 12.471 -6.392 -4.313 1.00 0.00 C ATOM 338 CD2 LEU A 23 13.017 -7.510 -2.103 1.00 0.00 C ATOM 0 H LEU A 23 10.393 -5.110 -1.458 1.00 0.00 H new ATOM 0 HA LEU A 23 12.784 -5.511 -0.181 1.00 0.00 H new ATOM 0 HB2 LEU A 23 12.351 -4.214 -2.859 1.00 0.00 H new ATOM 0 HB3 LEU A 23 13.834 -4.953 -2.289 1.00 0.00 H new ATOM 0 HG LEU A 23 11.231 -6.471 -2.591 1.00 0.00 H new ATOM 0 HD11 LEU A 23 12.143 -7.360 -4.693 1.00 0.00 H new ATOM 0 HD12 LEU A 23 11.874 -5.602 -4.769 1.00 0.00 H new ATOM 0 HD13 LEU A 23 13.522 -6.242 -4.561 1.00 0.00 H new ATOM 0 HD21 LEU A 23 12.678 -8.455 -2.526 1.00 0.00 H new ATOM 0 HD22 LEU A 23 14.092 -7.410 -2.254 1.00 0.00 H new ATOM 0 HD23 LEU A 23 12.797 -7.491 -1.036 1.00 0.00 H new HETATM 350 N NH2 A 224 13.979 -3.485 0.481 1.00 0.00 N TER 353 NH2 A 224