USER MOD reduce.3.24.130724 H: found=0, std=0, add=175, rem=0, adj=3 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= -0.253 K(o=-0.18,f=-1.6) USER MOD Set 1.2: A 18 GLN :FLIP amide:sc= 0.0694 F(o=-1.8,f=-0.18) USER MOD Single : A 1 PHE N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 ASN : amide:sc= 0.181 K(o=0.18,f=-3.4!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= -0.161 K(o=-0.16,f=-2.2!) USER MOD Single : A 19 HIS : no HD1:sc= -0.0369 X(o=-0.037,f=-0.0032) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 -12.068 9.791 -8.971 1.00 0.00 N ATOM 2 CA PHE A 1 -10.939 9.223 -8.255 1.00 0.00 C ATOM 3 C PHE A 1 -11.403 8.188 -7.229 1.00 0.00 C ATOM 4 O PHE A 1 -11.796 8.542 -6.119 1.00 0.00 O ATOM 5 CB PHE A 1 -10.248 10.375 -7.523 1.00 0.00 C ATOM 6 CG PHE A 1 -8.792 10.596 -7.941 1.00 0.00 C ATOM 7 CD1 PHE A 1 -7.802 9.854 -7.378 1.00 0.00 C ATOM 8 CD2 PHE A 1 -8.489 11.535 -8.877 1.00 0.00 C ATOM 9 CE1 PHE A 1 -6.452 10.058 -7.767 1.00 0.00 C ATOM 10 CE2 PHE A 1 -7.139 11.739 -9.266 1.00 0.00 C ATOM 11 CZ PHE A 1 -6.149 10.997 -8.703 1.00 0.00 C ATOM 0 H1 PHE A 1 -11.726 10.490 -9.661 1.00 0.00 H new ATOM 0 H2 PHE A 1 -12.579 9.035 -9.469 1.00 0.00 H new ATOM 0 H3 PHE A 1 -12.709 10.256 -8.296 1.00 0.00 H new ATOM 0 HA PHE A 1 -10.268 8.725 -8.955 1.00 0.00 H new ATOM 0 HB2 PHE A 1 -10.809 11.293 -7.700 1.00 0.00 H new ATOM 0 HB3 PHE A 1 -10.282 10.183 -6.451 1.00 0.00 H new ATOM 0 HD1 PHE A 1 -8.043 9.109 -6.634 1.00 0.00 H new ATOM 0 HD2 PHE A 1 -9.275 12.125 -9.324 1.00 0.00 H new ATOM 0 HE1 PHE A 1 -5.666 9.468 -7.320 1.00 0.00 H new ATOM 0 HE2 PHE A 1 -6.898 12.484 -10.010 1.00 0.00 H new ATOM 0 HZ PHE A 1 -5.122 11.153 -8.999 1.00 0.00 H new ATOM 21 N ASN A 2 -11.344 6.929 -7.638 1.00 0.00 N ATOM 22 CA ASN A 2 -11.755 5.839 -6.768 1.00 0.00 C ATOM 23 C ASN A 2 -10.513 5.181 -6.162 1.00 0.00 C ATOM 24 O ASN A 2 -10.531 4.760 -5.007 1.00 0.00 O ATOM 25 CB ASN A 2 -12.525 4.772 -7.548 1.00 0.00 C ATOM 26 CG ASN A 2 -11.765 4.364 -8.812 1.00 0.00 C ATOM 27 OD1 ASN A 2 -11.533 5.156 -9.711 1.00 0.00 O ATOM 28 ND2 ASN A 2 -11.395 3.086 -8.832 1.00 0.00 N ATOM 0 H ASN A 2 -11.018 6.639 -8.560 1.00 0.00 H new ATOM 0 HA ASN A 2 -12.399 6.251 -5.991 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -12.684 3.898 -6.916 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -13.510 5.153 -7.818 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -10.885 2.715 -9.634 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -11.622 2.477 -8.046 1.00 0.00 H new ATOM 35 N ALA A 3 -9.466 5.113 -6.971 1.00 0.00 N ATOM 36 CA ALA A 3 -8.219 4.511 -6.529 1.00 0.00 C ATOM 37 C ALA A 3 -7.156 4.700 -7.613 1.00 0.00 C ATOM 38 O ALA A 3 -7.480 4.999 -8.761 1.00 0.00 O ATOM 39 CB ALA A 3 -8.453 3.038 -6.192 1.00 0.00 C ATOM 0 H ALA A 3 -9.455 5.464 -7.929 1.00 0.00 H new ATOM 0 HA ALA A 3 -7.858 4.998 -5.623 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -7.517 2.587 -5.861 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -9.195 2.960 -5.397 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -8.814 2.515 -7.078 1.00 0.00 H new ATOM 45 N PRO A 4 -5.874 4.510 -7.201 1.00 0.00 N ATOM 46 CA PRO A 4 -4.760 4.655 -8.124 1.00 0.00 C ATOM 47 C PRO A 4 -4.670 3.454 -9.067 1.00 0.00 C ATOM 48 O PRO A 4 -5.499 2.548 -9.005 1.00 0.00 O ATOM 49 CB PRO A 4 -3.534 4.810 -7.239 1.00 0.00 C ATOM 50 CG PRO A 4 -3.937 4.282 -5.872 1.00 0.00 C ATOM 51 CD PRO A 4 -5.451 4.155 -5.849 1.00 0.00 C ATOM 0 HA PRO A 4 -4.869 5.516 -8.784 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -2.689 4.250 -7.640 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -3.225 5.854 -7.179 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -3.470 3.315 -5.683 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -3.599 4.958 -5.087 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -5.759 3.142 -5.591 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -5.893 4.821 -5.108 1.00 0.00 H new ATOM 59 N PHE A 5 -3.655 3.486 -9.918 1.00 0.00 N ATOM 60 CA PHE A 5 -3.446 2.411 -10.873 1.00 0.00 C ATOM 61 C PHE A 5 -2.244 1.552 -10.476 1.00 0.00 C ATOM 62 O PHE A 5 -1.802 1.588 -9.329 1.00 0.00 O ATOM 63 CB PHE A 5 -3.166 3.064 -12.228 1.00 0.00 C ATOM 64 CG PHE A 5 -3.882 2.394 -13.402 1.00 0.00 C ATOM 65 CD1 PHE A 5 -5.229 2.523 -13.540 1.00 0.00 C ATOM 66 CD2 PHE A 5 -3.171 1.670 -14.308 1.00 0.00 C ATOM 67 CE1 PHE A 5 -5.894 1.901 -14.630 1.00 0.00 C ATOM 68 CE2 PHE A 5 -3.836 1.049 -15.398 1.00 0.00 C ATOM 69 CZ PHE A 5 -5.184 1.177 -15.535 1.00 0.00 C ATOM 0 H PHE A 5 -2.969 4.239 -9.966 1.00 0.00 H new ATOM 0 HA PHE A 5 -4.324 1.767 -10.906 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -3.465 4.111 -12.184 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -2.092 3.046 -12.413 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -5.793 3.098 -12.821 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -2.101 1.568 -14.198 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -6.964 2.003 -14.740 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -3.272 0.475 -16.118 1.00 0.00 H new ATOM 0 HZ PHE A 5 -5.690 0.703 -16.363 1.00 0.00 H new ATOM 79 N ASP A 6 -1.749 0.799 -11.448 1.00 0.00 N ATOM 80 CA ASP A 6 -0.606 -0.067 -11.214 1.00 0.00 C ATOM 81 C ASP A 6 -0.138 -0.657 -12.547 1.00 0.00 C ATOM 82 O ASP A 6 -0.633 -1.699 -12.976 1.00 0.00 O ATOM 83 CB ASP A 6 -0.975 -1.227 -10.288 1.00 0.00 C ATOM 84 CG ASP A 6 -0.809 -0.938 -8.794 1.00 0.00 C ATOM 85 OD1 ASP A 6 -1.677 -1.282 -7.977 1.00 0.00 O ATOM 86 OD2 ASP A 6 0.281 -0.328 -8.474 1.00 0.00 O ATOM 0 H ASP A 6 -2.118 0.771 -12.398 1.00 0.00 H new ATOM 0 HA ASP A 6 0.180 0.529 -10.750 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -2.012 -1.507 -10.476 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -0.360 -2.089 -10.547 1.00 0.00 H new ATOM 92 N VAL A 7 0.809 0.034 -13.164 1.00 0.00 N ATOM 93 CA VAL A 7 1.348 -0.409 -14.438 1.00 0.00 C ATOM 94 C VAL A 7 2.497 -1.386 -14.188 1.00 0.00 C ATOM 95 O VAL A 7 3.641 -0.970 -14.003 1.00 0.00 O ATOM 96 CB VAL A 7 1.763 0.801 -15.279 1.00 0.00 C ATOM 97 CG1 VAL A 7 0.571 1.726 -15.534 1.00 0.00 C ATOM 98 CG2 VAL A 7 2.914 1.559 -14.617 1.00 0.00 C ATOM 0 H VAL A 7 1.217 0.897 -12.805 1.00 0.00 H new ATOM 0 HA VAL A 7 0.588 -0.941 -15.011 1.00 0.00 H new ATOM 0 HB VAL A 7 2.114 0.435 -16.244 1.00 0.00 H new ATOM 0 HG11 VAL A 7 0.893 2.578 -16.133 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -0.206 1.179 -16.068 1.00 0.00 H new ATOM 0 HG13 VAL A 7 0.176 2.081 -14.582 1.00 0.00 H new ATOM 0 HG21 VAL A 7 3.190 2.414 -15.235 1.00 0.00 H new ATOM 0 HG22 VAL A 7 2.601 1.908 -13.633 1.00 0.00 H new ATOM 0 HG23 VAL A 7 3.773 0.896 -14.511 1.00 0.00 H new ATOM 108 N GLY A 8 2.156 -2.666 -14.191 1.00 0.00 N ATOM 109 CA GLY A 8 3.146 -3.706 -13.968 1.00 0.00 C ATOM 110 C GLY A 8 2.929 -4.387 -12.614 1.00 0.00 C ATOM 111 O GLY A 8 3.868 -4.534 -11.832 1.00 0.00 O ATOM 0 H GLY A 8 1.207 -3.007 -14.344 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.087 -4.447 -14.766 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.147 -3.275 -14.007 1.00 0.00 H new ATOM 115 N ILE A 9 1.687 -4.782 -12.379 1.00 0.00 N ATOM 116 CA ILE A 9 1.336 -5.444 -11.134 1.00 0.00 C ATOM 117 C ILE A 9 1.521 -6.955 -11.294 1.00 0.00 C ATOM 118 O ILE A 9 2.110 -7.411 -12.273 1.00 0.00 O ATOM 119 CB ILE A 9 -0.072 -5.042 -10.692 1.00 0.00 C ATOM 120 CG1 ILE A 9 -0.110 -4.734 -9.194 1.00 0.00 C ATOM 121 CG2 ILE A 9 -1.097 -6.109 -11.085 1.00 0.00 C ATOM 122 CD1 ILE A 9 0.881 -3.624 -8.837 1.00 0.00 C ATOM 0 H ILE A 9 0.911 -4.657 -13.029 1.00 0.00 H new ATOM 0 HA ILE A 9 2.001 -5.124 -10.332 1.00 0.00 H new ATOM 0 HB ILE A 9 -0.345 -4.126 -11.216 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -1.117 -4.433 -8.906 1.00 0.00 H new ATOM 0 HG13 ILE A 9 0.128 -5.635 -8.628 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -2.089 -5.798 -10.759 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -1.094 -6.235 -12.168 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -0.839 -7.055 -10.609 1.00 0.00 H new ATOM 0 HD11 ILE A 9 0.834 -3.425 -7.766 1.00 0.00 H new ATOM 0 HD12 ILE A 9 1.890 -3.938 -9.104 1.00 0.00 H new ATOM 0 HD13 ILE A 9 0.626 -2.718 -9.386 1.00 0.00 H new ATOM 134 N LYS A 10 1.008 -7.689 -10.317 1.00 0.00 N ATOM 135 CA LYS A 10 1.110 -9.138 -10.338 1.00 0.00 C ATOM 136 C LYS A 10 2.585 -9.542 -10.290 1.00 0.00 C ATOM 137 O LYS A 10 3.390 -9.058 -11.085 1.00 0.00 O ATOM 138 CB LYS A 10 0.352 -9.711 -11.537 1.00 0.00 C ATOM 139 CG LYS A 10 -0.926 -10.422 -11.090 1.00 0.00 C ATOM 140 CD LYS A 10 -0.604 -11.738 -10.381 1.00 0.00 C ATOM 141 CE LYS A 10 -1.675 -12.080 -9.343 1.00 0.00 C ATOM 142 NZ LYS A 10 -1.064 -12.733 -8.164 1.00 0.00 N ATOM 0 H LYS A 10 0.521 -7.307 -9.506 1.00 0.00 H new ATOM 0 HA LYS A 10 0.634 -9.567 -9.456 1.00 0.00 H new ATOM 0 HB2 LYS A 10 0.102 -8.908 -12.231 1.00 0.00 H new ATOM 0 HB3 LYS A 10 0.992 -10.410 -12.076 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.492 -9.774 -10.421 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.559 -10.617 -11.956 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -0.533 -12.542 -11.114 1.00 0.00 H new ATOM 0 HD3 LYS A 10 0.368 -11.664 -9.894 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -2.194 -11.173 -9.035 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -2.421 -12.740 -9.786 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -1.804 -12.958 -7.469 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -0.589 -13.609 -8.460 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -0.369 -12.091 -7.733 1.00 0.00 H new ATOM 155 N LEU A 11 2.894 -10.424 -9.352 1.00 0.00 N ATOM 156 CA LEU A 11 4.258 -10.899 -9.191 1.00 0.00 C ATOM 157 C LEU A 11 5.130 -9.760 -8.659 1.00 0.00 C ATOM 158 O LEU A 11 5.516 -9.762 -7.491 1.00 0.00 O ATOM 159 CB LEU A 11 4.771 -11.508 -10.497 1.00 0.00 C ATOM 160 CG LEU A 11 4.801 -13.037 -10.559 1.00 0.00 C ATOM 161 CD1 LEU A 11 5.689 -13.612 -9.454 1.00 0.00 C ATOM 162 CD2 LEU A 11 3.386 -13.615 -10.517 1.00 0.00 C ATOM 0 H LEU A 11 2.223 -10.823 -8.695 1.00 0.00 H new ATOM 0 HA LEU A 11 4.298 -11.702 -8.455 1.00 0.00 H new ATOM 0 HB2 LEU A 11 4.148 -11.143 -11.314 1.00 0.00 H new ATOM 0 HB3 LEU A 11 5.780 -11.137 -10.676 1.00 0.00 H new ATOM 0 HG LEU A 11 5.240 -13.332 -11.512 1.00 0.00 H new ATOM 0 HD11 LEU A 11 5.693 -14.700 -9.520 1.00 0.00 H new ATOM 0 HD12 LEU A 11 6.706 -13.237 -9.572 1.00 0.00 H new ATOM 0 HD13 LEU A 11 5.302 -13.309 -8.481 1.00 0.00 H new ATOM 0 HD21 LEU A 11 3.436 -14.703 -10.562 1.00 0.00 H new ATOM 0 HD22 LEU A 11 2.897 -13.313 -9.591 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.815 -13.242 -11.367 1.00 0.00 H new ATOM 174 N SER A 12 5.414 -8.814 -9.542 1.00 0.00 N ATOM 175 CA SER A 12 6.234 -7.671 -9.175 1.00 0.00 C ATOM 176 C SER A 12 5.353 -6.551 -8.619 1.00 0.00 C ATOM 177 O SER A 12 5.791 -5.408 -8.511 1.00 0.00 O ATOM 178 CB SER A 12 7.042 -7.166 -10.373 1.00 0.00 C ATOM 179 OG SER A 12 8.383 -7.648 -10.354 1.00 0.00 O ATOM 0 H SER A 12 5.092 -8.815 -10.510 1.00 0.00 H new ATOM 0 HA SER A 12 6.937 -7.988 -8.404 1.00 0.00 H new ATOM 0 HB2 SER A 12 6.557 -7.481 -11.297 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.048 -6.076 -10.372 1.00 0.00 H new ATOM 0 HG SER A 12 8.865 -7.305 -11.135 1.00 0.00 H new ATOM 185 N GLY A 13 4.126 -6.920 -8.282 1.00 0.00 N ATOM 186 CA GLY A 13 3.179 -5.961 -7.740 1.00 0.00 C ATOM 187 C GLY A 13 3.034 -6.130 -6.226 1.00 0.00 C ATOM 188 O GLY A 13 3.238 -5.181 -5.470 1.00 0.00 O ATOM 0 H GLY A 13 3.766 -7.870 -8.374 1.00 0.00 H new ATOM 0 HA2 GLY A 13 3.512 -4.948 -7.966 1.00 0.00 H new ATOM 0 HA3 GLY A 13 2.209 -6.092 -8.219 1.00 0.00 H new ATOM 192 N ALA A 14 2.682 -7.344 -5.828 1.00 0.00 N ATOM 193 CA ALA A 14 2.508 -7.648 -4.418 1.00 0.00 C ATOM 194 C ALA A 14 1.098 -7.242 -3.984 1.00 0.00 C ATOM 195 O ALA A 14 0.282 -8.095 -3.637 1.00 0.00 O ATOM 196 CB ALA A 14 3.595 -6.943 -3.605 1.00 0.00 C ATOM 0 H ALA A 14 2.513 -8.128 -6.458 1.00 0.00 H new ATOM 0 HA ALA A 14 2.612 -8.718 -4.240 1.00 0.00 H new ATOM 0 HB1 ALA A 14 3.464 -7.171 -2.547 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.576 -7.288 -3.932 1.00 0.00 H new ATOM 0 HB3 ALA A 14 3.521 -5.866 -3.755 1.00 0.00 H new ATOM 202 N GLN A 15 0.856 -5.940 -4.017 1.00 0.00 N ATOM 203 CA GLN A 15 -0.441 -5.411 -3.631 1.00 0.00 C ATOM 204 C GLN A 15 -0.978 -4.477 -4.718 1.00 0.00 C ATOM 205 O GLN A 15 -0.861 -4.770 -5.907 1.00 0.00 O ATOM 206 CB GLN A 15 -0.361 -4.693 -2.282 1.00 0.00 C ATOM 207 CG GLN A 15 -1.720 -4.696 -1.579 1.00 0.00 C ATOM 208 CD GLN A 15 -1.620 -5.344 -0.197 1.00 0.00 C ATOM 209 OE1 GLN A 15 -0.945 -4.860 0.697 1.00 0.00 O ATOM 210 NE2 GLN A 15 -2.328 -6.463 -0.071 1.00 0.00 N ATOM 0 H GLN A 15 1.536 -5.236 -4.305 1.00 0.00 H new ATOM 0 HA GLN A 15 -1.134 -6.245 -3.521 1.00 0.00 H new ATOM 0 HB2 GLN A 15 0.381 -5.181 -1.650 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.027 -3.666 -2.431 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -2.085 -3.674 -1.480 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -2.447 -5.236 -2.186 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -2.872 -6.814 -0.859 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -2.327 -6.970 0.814 1.00 0.00 H new ATOM 219 N TYR A 16 -1.555 -3.372 -4.272 1.00 0.00 N ATOM 220 CA TYR A 16 -2.111 -2.393 -5.191 1.00 0.00 C ATOM 221 C TYR A 16 -1.714 -0.972 -4.784 1.00 0.00 C ATOM 222 O TYR A 16 -2.414 -0.326 -4.007 1.00 0.00 O ATOM 223 CB TYR A 16 -3.630 -2.534 -5.089 1.00 0.00 C ATOM 224 CG TYR A 16 -4.135 -2.827 -3.675 1.00 0.00 C ATOM 225 CD1 TYR A 16 -4.236 -4.131 -3.236 1.00 0.00 C ATOM 226 CD2 TYR A 16 -4.490 -1.788 -2.839 1.00 0.00 C ATOM 227 CE1 TYR A 16 -4.711 -4.408 -1.905 1.00 0.00 C ATOM 228 CE2 TYR A 16 -4.965 -2.065 -1.508 1.00 0.00 C ATOM 229 CZ TYR A 16 -5.052 -3.361 -1.106 1.00 0.00 C ATOM 230 OH TYR A 16 -5.501 -3.622 0.151 1.00 0.00 O ATOM 0 H TYR A 16 -1.650 -3.132 -3.285 1.00 0.00 H new ATOM 0 HA TYR A 16 -1.742 -2.563 -6.203 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -4.095 -1.615 -5.446 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -3.956 -3.335 -5.753 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -3.959 -4.944 -3.891 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -4.412 -0.767 -3.183 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -4.795 -5.424 -1.549 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -5.246 -1.261 -0.844 1.00 0.00 H new ATOM 0 HH TYR A 16 -5.706 -2.779 0.607 1.00 0.00 H new ATOM 240 N GLN A 17 -0.592 -0.527 -5.329 1.00 0.00 N ATOM 241 CA GLN A 17 -0.093 0.805 -5.034 1.00 0.00 C ATOM 242 C GLN A 17 -0.003 1.015 -3.521 1.00 0.00 C ATOM 243 O GLN A 17 0.077 2.149 -3.051 1.00 0.00 O ATOM 244 CB GLN A 17 -0.970 1.876 -5.684 1.00 0.00 C ATOM 245 CG GLN A 17 -0.165 3.144 -5.974 1.00 0.00 C ATOM 246 CD GLN A 17 0.438 3.102 -7.380 1.00 0.00 C ATOM 247 OE1 GLN A 17 -0.181 3.484 -8.360 1.00 0.00 O ATOM 248 NE2 GLN A 17 1.676 2.620 -7.424 1.00 0.00 N ATOM 0 H GLN A 17 -0.014 -1.066 -5.974 1.00 0.00 H new ATOM 0 HA GLN A 17 0.908 0.898 -5.455 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -1.394 1.490 -6.611 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -1.806 2.114 -5.026 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -0.809 4.018 -5.877 1.00 0.00 H new ATOM 0 HG3 GLN A 17 0.630 3.251 -5.236 1.00 0.00 H new ATOM 0 HE21 GLN A 17 2.136 2.318 -6.565 1.00 0.00 H new ATOM 0 HE22 GLN A 17 2.166 2.553 -8.316 1.00 0.00 H new ATOM 257 N GLN A 18 -0.020 -0.096 -2.800 1.00 0.00 N ATOM 258 CA GLN A 18 0.058 -0.048 -1.350 1.00 0.00 C ATOM 259 C GLN A 18 1.487 0.275 -0.906 1.00 0.00 C ATOM 260 O GLN A 18 1.765 0.358 0.290 1.00 0.00 O ATOM 261 CB GLN A 18 -0.423 -1.362 -0.731 1.00 0.00 C ATOM 262 CG GLN A 18 -1.364 -1.101 0.446 1.00 0.00 C ATOM 263 CD GLN A 18 -0.758 -1.608 1.756 1.00 0.00 C ATOM 264 OE1 GLN A 18 -1.316 -2.724 2.215 1.00 0.00 O flip ATOM 265 NE2 GLN A 18 0.157 -1.024 2.313 1.00 0.00 N flip ATOM 0 H GLN A 18 -0.087 -1.035 -3.193 1.00 0.00 H new ATOM 0 HA GLN A 18 -0.601 0.745 -0.996 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -0.936 -1.958 -1.486 1.00 0.00 H new ATOM 0 HB3 GLN A 18 0.434 -1.945 -0.394 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -1.566 -0.033 0.524 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -2.320 -1.594 0.268 1.00 0.00 H new ATOM 0 HE21 GLN A 18 0.540 -0.171 1.906 1.00 0.00 H new ATOM 0 HE22 GLN A 18 0.539 -1.389 3.185 1.00 0.00 H new ATOM 274 N HIS A 19 2.354 0.451 -1.891 1.00 0.00 N ATOM 275 CA HIS A 19 3.746 0.764 -1.618 1.00 0.00 C ATOM 276 C HIS A 19 4.254 -0.117 -0.475 1.00 0.00 C ATOM 277 O HIS A 19 3.602 -1.089 -0.098 1.00 0.00 O ATOM 278 CB HIS A 19 3.922 2.258 -1.338 1.00 0.00 C ATOM 279 CG HIS A 19 3.794 3.131 -2.563 1.00 0.00 C ATOM 280 ND1 HIS A 19 4.461 4.337 -2.697 1.00 0.00 N ATOM 281 CD2 HIS A 19 3.071 2.962 -3.707 1.00 0.00 C ATOM 282 CE1 HIS A 19 4.146 4.861 -3.873 1.00 0.00 C ATOM 283 NE2 HIS A 19 3.284 4.007 -4.497 1.00 0.00 N ATOM 0 H HIS A 19 2.119 0.383 -2.881 1.00 0.00 H new ATOM 0 HA HIS A 19 4.352 0.545 -2.497 1.00 0.00 H new ATOM 0 HB2 HIS A 19 3.180 2.569 -0.603 1.00 0.00 H new ATOM 0 HB3 HIS A 19 4.902 2.420 -0.889 1.00 0.00 H new ATOM 0 HD2 HIS A 19 2.433 2.120 -3.932 1.00 0.00 H new ATOM 0 HE1 HIS A 19 4.508 5.799 -4.268 1.00 0.00 H new ATOM 0 HE2 HIS A 19 2.871 4.148 -5.419 1.00 0.00 H new ATOM 291 N GLY A 20 5.415 0.255 0.044 1.00 0.00 N ATOM 292 CA GLY A 20 6.020 -0.490 1.137 1.00 0.00 C ATOM 293 C GLY A 20 7.515 -0.701 0.895 1.00 0.00 C ATOM 294 O GLY A 20 8.257 -1.022 1.821 1.00 0.00 O ATOM 0 H GLY A 20 5.953 1.062 -0.271 1.00 0.00 H new ATOM 0 HA2 GLY A 20 5.872 0.047 2.074 1.00 0.00 H new ATOM 0 HA3 GLY A 20 5.525 -1.456 1.242 1.00 0.00 H new ATOM 298 N ARG A 21 7.913 -0.512 -0.354 1.00 0.00 N ATOM 299 CA ARG A 21 9.306 -0.679 -0.730 1.00 0.00 C ATOM 300 C ARG A 21 9.803 -2.067 -0.325 1.00 0.00 C ATOM 301 O ARG A 21 10.205 -2.278 0.818 1.00 0.00 O ATOM 302 CB ARG A 21 10.186 0.383 -0.067 1.00 0.00 C ATOM 303 CG ARG A 21 9.857 1.779 -0.601 1.00 0.00 C ATOM 304 CD ARG A 21 10.946 2.272 -1.556 1.00 0.00 C ATOM 305 NE ARG A 21 11.145 3.728 -1.388 1.00 0.00 N ATOM 306 CZ ARG A 21 11.954 4.477 -2.168 1.00 0.00 C ATOM 307 NH1 ARG A 21 12.647 3.910 -3.178 1.00 0.00 N ATOM 308 NH2 ARG A 21 12.056 5.770 -1.928 1.00 0.00 N ATOM 0 H ARG A 21 7.294 -0.244 -1.119 1.00 0.00 H new ATOM 0 HA ARG A 21 9.373 -0.567 -1.812 1.00 0.00 H new ATOM 0 HB2 ARG A 21 10.040 0.359 1.013 1.00 0.00 H new ATOM 0 HB3 ARG A 21 11.236 0.157 -0.252 1.00 0.00 H new ATOM 0 HG2 ARG A 21 8.898 1.758 -1.118 1.00 0.00 H new ATOM 0 HG3 ARG A 21 9.755 2.476 0.231 1.00 0.00 H new ATOM 0 HD2 ARG A 21 11.879 1.744 -1.360 1.00 0.00 H new ATOM 0 HD3 ARG A 21 10.665 2.051 -2.586 1.00 0.00 H new ATOM 0 HE ARG A 21 10.639 4.196 -0.636 1.00 0.00 H new ATOM 0 HH11 ARG A 21 12.562 2.909 -3.356 1.00 0.00 H new ATOM 0 HH12 ARG A 21 13.256 4.482 -3.763 1.00 0.00 H new ATOM 0 HH21 ARG A 21 11.528 6.190 -1.163 1.00 0.00 H new ATOM 0 HH22 ARG A 21 12.663 6.350 -2.508 1.00 0.00 H new ATOM 321 N ALA A 22 9.758 -2.981 -1.285 1.00 0.00 N ATOM 322 CA ALA A 22 10.199 -4.343 -1.041 1.00 0.00 C ATOM 323 C ALA A 22 9.383 -4.942 0.106 1.00 0.00 C ATOM 324 O ALA A 22 8.756 -4.212 0.873 1.00 0.00 O ATOM 325 CB ALA A 22 11.702 -4.351 -0.756 1.00 0.00 C ATOM 0 H ALA A 22 9.423 -2.804 -2.232 1.00 0.00 H new ATOM 0 HA ALA A 22 10.032 -4.963 -1.922 1.00 0.00 H new ATOM 0 HB1 ALA A 22 12.032 -5.374 -0.573 1.00 0.00 H new ATOM 0 HB2 ALA A 22 12.237 -3.945 -1.614 1.00 0.00 H new ATOM 0 HB3 ALA A 22 11.909 -3.740 0.123 1.00 0.00 H new ATOM 331 N LEU A 23 9.420 -6.264 0.190 1.00 0.00 N ATOM 332 CA LEU A 23 8.692 -6.968 1.232 1.00 0.00 C ATOM 333 C LEU A 23 7.322 -6.314 1.422 1.00 0.00 C ATOM 334 O LEU A 23 7.162 -5.436 2.269 1.00 0.00 O ATOM 335 CB LEU A 23 9.524 -7.038 2.513 1.00 0.00 C ATOM 336 CG LEU A 23 10.943 -7.590 2.363 1.00 0.00 C ATOM 337 CD1 LEU A 23 11.980 -6.467 2.436 1.00 0.00 C ATOM 338 CD2 LEU A 23 11.215 -8.689 3.392 1.00 0.00 C ATOM 0 H LEU A 23 9.943 -6.866 -0.446 1.00 0.00 H new ATOM 0 HA LEU A 23 8.513 -8.003 0.940 1.00 0.00 H new ATOM 0 HB2 LEU A 23 9.589 -6.035 2.936 1.00 0.00 H new ATOM 0 HB3 LEU A 23 8.990 -7.655 3.236 1.00 0.00 H new ATOM 0 HG LEU A 23 11.030 -8.044 1.376 1.00 0.00 H new ATOM 0 HD11 LEU A 23 12.980 -6.887 2.327 1.00 0.00 H new ATOM 0 HD12 LEU A 23 11.798 -5.751 1.635 1.00 0.00 H new ATOM 0 HD13 LEU A 23 11.902 -5.962 3.399 1.00 0.00 H new ATOM 0 HD21 LEU A 23 12.230 -9.064 3.264 1.00 0.00 H new ATOM 0 HD22 LEU A 23 11.103 -8.282 4.397 1.00 0.00 H new ATOM 0 HD23 LEU A 23 10.506 -9.505 3.249 1.00 0.00 H new HETATM 350 N NH2 A 224 6.368 -6.766 0.621 1.00 0.00 N TER 353 NH2 A 224