USER MOD reduce.3.24.130724 H: found=0, std=0, add=244, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 242 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 Set 1.1: A 24 ASN :FLIP amide:sc= -0.17 F(o=-3.9,f=-1.7) USER MOD Set 1.2: A 28 ASN :FLIP amide:sc= -1.54! C(o=-3.6!,f=-1.7!) USER MOD Single : A 1 HIS : no HD1:sc= -0.434 K(o=-0.43,f=-2.6!) USER MOD Single : A 1 HIS N :NH3+ -123:sc= 1.22 (180deg=-0.0229) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= -0.176 X(o=-0.18,f=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 165:sc=-0.00986 (180deg=-0.139) USER MOD Single : A 16 GLN :FLIP amide:sc= -0.857 F(o=-1.9!,f=-0.86) USER MOD Single : A 17 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ -163:sc= 0 (180deg=-0.212) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N HIS A 1 -7.396 24.414 -7.768 1.00 0.00 N ATOM 2 CA HIS A 1 -7.732 23.181 -7.065 1.00 0.00 C ATOM 3 C HIS A 1 -9.242 23.051 -6.889 1.00 0.00 C ATOM 4 O HIS A 1 -9.803 23.514 -5.896 1.00 0.00 O ATOM 5 CB HIS A 1 -7.042 23.142 -5.701 1.00 0.00 C ATOM 6 CG HIS A 1 -7.209 24.402 -4.909 1.00 0.00 C ATOM 7 ND1 HIS A 1 -6.690 25.615 -5.308 1.00 0.00 N ATOM 8 CD2 HIS A 1 -7.843 24.632 -3.736 1.00 0.00 C ATOM 9 CE1 HIS A 1 -6.997 26.538 -4.413 1.00 0.00 C ATOM 10 NE2 HIS A 1 -7.697 25.967 -3.449 1.00 0.00 N ATOM 0 H1 HIS A 1 -6.847 24.188 -8.622 1.00 0.00 H new ATOM 0 H2 HIS A 1 -8.270 24.908 -8.039 1.00 0.00 H new ATOM 0 H3 HIS A 1 -6.831 25.026 -7.145 1.00 0.00 H new ATOM 0 HA HIS A 1 -7.380 22.342 -7.665 1.00 0.00 H new ATOM 0 HB2 HIS A 1 -7.439 22.306 -5.126 1.00 0.00 H new ATOM 0 HB3 HIS A 1 -5.979 22.952 -5.846 1.00 0.00 H new ATOM 0 HD2 HIS A 1 -8.366 23.902 -3.137 1.00 0.00 H new ATOM 0 HE1 HIS A 1 -6.722 27.581 -4.462 1.00 0.00 H new ATOM 0 HE2 HIS A 1 -8.069 26.441 -2.626 1.00 0.00 H new ATOM 19 N SER A 2 -9.894 22.419 -7.859 1.00 0.00 N ATOM 20 CA SER A 2 -11.340 22.232 -7.813 1.00 0.00 C ATOM 21 C SER A 2 -11.694 20.751 -7.722 1.00 0.00 C ATOM 22 O SER A 2 -12.245 20.294 -6.720 1.00 0.00 O ATOM 23 CB SER A 2 -11.995 22.849 -9.051 1.00 0.00 C ATOM 24 OG SER A 2 -13.396 22.637 -9.045 1.00 0.00 O ATOM 0 H SER A 2 -9.444 22.028 -8.687 1.00 0.00 H new ATOM 0 HA SER A 2 -11.718 22.734 -6.922 1.00 0.00 H new ATOM 0 HB2 SER A 2 -11.786 23.918 -9.082 1.00 0.00 H new ATOM 0 HB3 SER A 2 -11.562 22.413 -9.951 1.00 0.00 H new ATOM 0 HG SER A 2 -13.792 23.042 -9.845 1.00 0.00 H new ATOM 30 N ASP A 3 -11.372 20.007 -8.774 1.00 0.00 N ATOM 31 CA ASP A 3 -11.655 18.576 -8.814 1.00 0.00 C ATOM 32 C ASP A 3 -10.604 17.793 -8.033 1.00 0.00 C ATOM 33 O ASP A 3 -9.606 18.354 -7.581 1.00 0.00 O ATOM 34 CB ASP A 3 -11.704 18.084 -10.261 1.00 0.00 C ATOM 35 CG ASP A 3 -10.331 18.029 -10.901 1.00 0.00 C ATOM 36 OD1 ASP A 3 -9.583 17.070 -10.619 1.00 0.00 O ATOM 37 OD2 ASP A 3 -10.005 18.945 -11.685 1.00 0.00 O ATOM 0 H ASP A 3 -10.915 20.370 -9.610 1.00 0.00 H new ATOM 0 HA ASP A 3 -12.627 18.410 -8.349 1.00 0.00 H new ATOM 0 HB2 ASP A 3 -12.155 17.092 -10.289 1.00 0.00 H new ATOM 0 HB3 ASP A 3 -12.347 18.743 -10.844 1.00 0.00 H new ATOM 42 N ALA A 4 -10.837 16.494 -7.877 1.00 0.00 N ATOM 43 CA ALA A 4 -9.910 15.634 -7.152 1.00 0.00 C ATOM 44 C ALA A 4 -9.580 14.381 -7.956 1.00 0.00 C ATOM 45 O ALA A 4 -10.261 13.361 -7.844 1.00 0.00 O ATOM 46 CB ALA A 4 -10.491 15.256 -5.797 1.00 0.00 C ATOM 0 H ALA A 4 -11.659 16.014 -8.243 1.00 0.00 H new ATOM 0 HA ALA A 4 -8.984 16.188 -6.997 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -9.788 14.614 -5.266 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -10.670 16.159 -5.213 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -11.432 14.724 -5.940 1.00 0.00 H new ATOM 52 N VAL A 5 -8.531 14.464 -8.769 1.00 0.00 N ATOM 53 CA VAL A 5 -8.110 13.337 -9.592 1.00 0.00 C ATOM 54 C VAL A 5 -7.024 12.524 -8.897 1.00 0.00 C ATOM 55 O VAL A 5 -7.031 11.293 -8.941 1.00 0.00 O ATOM 56 CB VAL A 5 -7.586 13.807 -10.962 1.00 0.00 C ATOM 57 CG1 VAL A 5 -6.536 14.894 -10.788 1.00 0.00 C ATOM 58 CG2 VAL A 5 -7.025 12.632 -11.749 1.00 0.00 C ATOM 0 H VAL A 5 -7.957 15.301 -8.875 1.00 0.00 H new ATOM 0 HA VAL A 5 -8.989 12.710 -9.743 1.00 0.00 H new ATOM 0 HB VAL A 5 -8.419 14.228 -11.526 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -6.177 15.214 -11.767 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -6.976 15.745 -10.267 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -5.701 14.504 -10.205 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -6.659 12.982 -12.714 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -6.204 12.180 -11.192 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -7.809 11.891 -11.905 1.00 0.00 H new ATOM 68 N PHE A 6 -6.092 13.219 -8.254 1.00 0.00 N ATOM 69 CA PHE A 6 -4.998 12.562 -7.548 1.00 0.00 C ATOM 70 C PHE A 6 -5.533 11.557 -6.531 1.00 0.00 C ATOM 71 O PHE A 6 -4.835 10.621 -6.139 1.00 0.00 O ATOM 72 CB PHE A 6 -4.121 13.599 -6.845 1.00 0.00 C ATOM 73 CG PHE A 6 -3.075 12.993 -5.952 1.00 0.00 C ATOM 74 CD1 PHE A 6 -2.569 11.730 -6.214 1.00 0.00 C ATOM 75 CD2 PHE A 6 -2.600 13.686 -4.851 1.00 0.00 C ATOM 76 CE1 PHE A 6 -1.607 11.170 -5.394 1.00 0.00 C ATOM 77 CE2 PHE A 6 -1.638 13.132 -4.028 1.00 0.00 C ATOM 78 CZ PHE A 6 -1.142 11.872 -4.300 1.00 0.00 C ATOM 0 H PHE A 6 -6.072 14.238 -8.207 1.00 0.00 H new ATOM 0 HA PHE A 6 -4.396 12.025 -8.281 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -3.631 14.218 -7.596 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -4.756 14.258 -6.253 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -2.930 11.177 -7.068 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -2.986 14.671 -4.633 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -1.220 10.185 -5.609 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -1.275 13.683 -3.173 1.00 0.00 H new ATOM 0 HZ PHE A 6 -0.391 11.436 -3.657 1.00 0.00 H new ATOM 88 N THR A 7 -6.776 11.758 -6.107 1.00 0.00 N ATOM 89 CA THR A 7 -7.405 10.873 -5.135 1.00 0.00 C ATOM 90 C THR A 7 -7.350 9.421 -5.598 1.00 0.00 C ATOM 91 O THR A 7 -7.121 8.513 -4.799 1.00 0.00 O ATOM 92 CB THR A 7 -8.873 11.265 -4.884 1.00 0.00 C ATOM 93 OG1 THR A 7 -8.935 12.408 -4.023 1.00 0.00 O ATOM 94 CG2 THR A 7 -9.643 10.111 -4.260 1.00 0.00 C ATOM 0 H THR A 7 -7.368 12.527 -6.422 1.00 0.00 H new ATOM 0 HA THR A 7 -6.846 10.977 -4.205 1.00 0.00 H new ATOM 0 HB THR A 7 -9.330 11.508 -5.843 1.00 0.00 H new ATOM 0 HG1 THR A 7 -9.872 12.652 -3.870 1.00 0.00 H new ATOM 0 HG21 THR A 7 -10.677 10.412 -4.092 1.00 0.00 H new ATOM 0 HG22 THR A 7 -9.619 9.253 -4.931 1.00 0.00 H new ATOM 0 HG23 THR A 7 -9.185 9.840 -3.309 1.00 0.00 H new ATOM 102 N ASP A 8 -7.562 9.210 -6.892 1.00 0.00 N ATOM 103 CA ASP A 8 -7.536 7.868 -7.462 1.00 0.00 C ATOM 104 C ASP A 8 -6.126 7.287 -7.418 1.00 0.00 C ATOM 105 O ASP A 8 -5.931 6.131 -7.043 1.00 0.00 O ATOM 106 CB ASP A 8 -8.046 7.892 -8.903 1.00 0.00 C ATOM 107 CG ASP A 8 -9.106 8.954 -9.124 1.00 0.00 C ATOM 108 OD1 ASP A 8 -10.211 8.816 -8.558 1.00 0.00 O ATOM 109 OD2 ASP A 8 -8.830 9.923 -9.861 1.00 0.00 O ATOM 0 H ASP A 8 -7.754 9.951 -7.566 1.00 0.00 H new ATOM 0 HA ASP A 8 -8.191 7.234 -6.864 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -7.210 8.071 -9.579 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -8.457 6.915 -9.157 1.00 0.00 H new ATOM 114 N ASN A 9 -5.146 8.096 -7.806 1.00 0.00 N ATOM 115 CA ASN A 9 -3.753 7.662 -7.813 1.00 0.00 C ATOM 116 C ASN A 9 -3.244 7.444 -6.391 1.00 0.00 C ATOM 117 O ASN A 9 -2.485 6.511 -6.129 1.00 0.00 O ATOM 118 CB ASN A 9 -2.879 8.694 -8.528 1.00 0.00 C ATOM 119 CG ASN A 9 -2.732 8.401 -10.008 1.00 0.00 C ATOM 120 OD1 ASN A 9 -1.624 8.405 -10.546 1.00 0.00 O ATOM 121 ND2 ASN A 9 -3.851 8.145 -10.675 1.00 0.00 N ATOM 0 H ASN A 9 -5.290 9.056 -8.120 1.00 0.00 H new ATOM 0 HA ASN A 9 -3.696 6.715 -8.349 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -3.312 9.686 -8.398 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -1.893 8.714 -8.065 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -3.814 7.941 -11.674 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -4.748 8.152 -10.189 1.00 0.00 H new ATOM 128 N TYR A 10 -3.667 8.311 -5.478 1.00 0.00 N ATOM 129 CA TYR A 10 -3.253 8.216 -4.084 1.00 0.00 C ATOM 130 C TYR A 10 -3.900 7.013 -3.404 1.00 0.00 C ATOM 131 O TYR A 10 -3.239 6.254 -2.695 1.00 0.00 O ATOM 132 CB TYR A 10 -3.618 9.497 -3.332 1.00 0.00 C ATOM 133 CG TYR A 10 -3.994 9.265 -1.886 1.00 0.00 C ATOM 134 CD1 TYR A 10 -3.093 8.689 -0.998 1.00 0.00 C ATOM 135 CD2 TYR A 10 -5.248 9.622 -1.408 1.00 0.00 C ATOM 136 CE1 TYR A 10 -3.432 8.474 0.324 1.00 0.00 C ATOM 137 CE2 TYR A 10 -5.595 9.412 -0.087 1.00 0.00 C ATOM 138 CZ TYR A 10 -4.684 8.838 0.774 1.00 0.00 C ATOM 139 OH TYR A 10 -5.026 8.627 2.090 1.00 0.00 O ATOM 0 H TYR A 10 -4.297 9.088 -5.679 1.00 0.00 H new ATOM 0 HA TYR A 10 -2.171 8.085 -4.062 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -2.774 10.185 -3.373 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -4.450 9.983 -3.842 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -2.111 8.405 -1.347 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -5.964 10.071 -2.080 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -2.721 8.024 1.001 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -6.574 9.696 0.269 1.00 0.00 H new ATOM 0 HH TYR A 10 -5.942 8.940 2.244 1.00 0.00 H new ATOM 149 N THR A 11 -5.200 6.844 -3.627 1.00 0.00 N ATOM 150 CA THR A 11 -5.939 5.735 -3.037 1.00 0.00 C ATOM 151 C THR A 11 -5.439 4.397 -3.569 1.00 0.00 C ATOM 152 O THR A 11 -5.296 3.433 -2.816 1.00 0.00 O ATOM 153 CB THR A 11 -7.449 5.854 -3.317 1.00 0.00 C ATOM 154 OG1 THR A 11 -8.195 5.292 -2.231 1.00 0.00 O ATOM 155 CG2 THR A 11 -7.817 5.144 -4.612 1.00 0.00 C ATOM 0 H THR A 11 -5.763 7.462 -4.212 1.00 0.00 H new ATOM 0 HA THR A 11 -5.772 5.781 -1.961 1.00 0.00 H new ATOM 0 HB THR A 11 -7.695 6.911 -3.418 1.00 0.00 H new ATOM 0 HG1 THR A 11 -9.154 5.373 -2.416 1.00 0.00 H new ATOM 0 HG21 THR A 11 -8.888 5.242 -4.789 1.00 0.00 H new ATOM 0 HG22 THR A 11 -7.270 5.593 -5.441 1.00 0.00 H new ATOM 0 HG23 THR A 11 -7.557 4.088 -4.535 1.00 0.00 H new ATOM 163 N ARG A 12 -5.173 4.344 -4.870 1.00 0.00 N ATOM 164 CA ARG A 12 -4.688 3.123 -5.502 1.00 0.00 C ATOM 165 C ARG A 12 -3.229 2.865 -5.138 1.00 0.00 C ATOM 166 O ARG A 12 -2.814 1.717 -4.970 1.00 0.00 O ATOM 167 CB ARG A 12 -4.838 3.216 -7.021 1.00 0.00 C ATOM 168 CG ARG A 12 -4.039 4.350 -7.643 1.00 0.00 C ATOM 169 CD ARG A 12 -2.630 3.907 -8.004 1.00 0.00 C ATOM 170 NE ARG A 12 -2.572 3.289 -9.326 1.00 0.00 N ATOM 171 CZ ARG A 12 -1.490 2.690 -9.810 1.00 0.00 C ATOM 172 NH1 ARG A 12 -0.382 2.628 -9.085 1.00 0.00 N ATOM 173 NH2 ARG A 12 -1.514 2.152 -11.023 1.00 0.00 N ATOM 0 H ARG A 12 -5.285 5.133 -5.507 1.00 0.00 H new ATOM 0 HA ARG A 12 -5.288 2.290 -5.135 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -4.522 2.273 -7.467 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -5.892 3.348 -7.266 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -4.549 4.708 -8.537 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -3.991 5.187 -6.947 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -1.961 4.767 -7.977 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -2.270 3.199 -7.257 1.00 0.00 H new ATOM 0 HE ARG A 12 -3.408 3.319 -9.909 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -0.359 3.041 -8.153 1.00 0.00 H new ATOM 0 HH12 ARG A 12 0.447 2.167 -9.459 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -2.364 2.198 -11.585 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -0.682 1.692 -11.394 1.00 0.00 H new ATOM 187 N LEU A 13 -2.456 3.938 -5.019 1.00 0.00 N ATOM 188 CA LEU A 13 -1.042 3.828 -4.675 1.00 0.00 C ATOM 189 C LEU A 13 -0.866 3.468 -3.204 1.00 0.00 C ATOM 190 O LEU A 13 -0.001 2.666 -2.850 1.00 0.00 O ATOM 191 CB LEU A 13 -0.319 5.141 -4.981 1.00 0.00 C ATOM 192 CG LEU A 13 1.197 5.133 -4.788 1.00 0.00 C ATOM 193 CD1 LEU A 13 1.557 5.555 -3.372 1.00 0.00 C ATOM 194 CD2 LEU A 13 1.767 3.756 -5.097 1.00 0.00 C ATOM 0 H LEU A 13 -2.784 4.894 -5.155 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.607 3.032 -5.279 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.532 5.418 -6.013 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -0.742 5.921 -4.348 1.00 0.00 H new ATOM 0 HG LEU A 13 1.636 5.850 -5.482 1.00 0.00 H new ATOM 0 HD11 LEU A 13 2.640 5.543 -3.253 1.00 0.00 H new ATOM 0 HD12 LEU A 13 1.182 6.562 -3.186 1.00 0.00 H new ATOM 0 HD13 LEU A 13 1.107 4.863 -2.660 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.848 3.769 -4.954 1.00 0.00 H new ATOM 0 HD22 LEU A 13 1.322 3.019 -4.428 1.00 0.00 H new ATOM 0 HD23 LEU A 13 1.541 3.492 -6.130 1.00 0.00 H new ATOM 206 N ARG A 14 -1.692 4.065 -2.351 1.00 0.00 N ATOM 207 CA ARG A 14 -1.628 3.806 -0.917 1.00 0.00 C ATOM 208 C ARG A 14 -1.784 2.316 -0.626 1.00 0.00 C ATOM 209 O ARG A 14 -1.217 1.797 0.335 1.00 0.00 O ATOM 210 CB ARG A 14 -2.714 4.596 -0.186 1.00 0.00 C ATOM 211 CG ARG A 14 -4.063 3.896 -0.159 1.00 0.00 C ATOM 212 CD ARG A 14 -4.247 3.090 1.117 1.00 0.00 C ATOM 213 NE ARG A 14 -3.819 3.832 2.300 1.00 0.00 N ATOM 214 CZ ARG A 14 -3.503 3.256 3.455 1.00 0.00 C ATOM 215 NH1 ARG A 14 -3.566 1.938 3.581 1.00 0.00 N ATOM 216 NH2 ARG A 14 -3.122 3.999 4.486 1.00 0.00 N ATOM 0 H ARG A 14 -2.413 4.731 -2.628 1.00 0.00 H new ATOM 0 HA ARG A 14 -0.650 4.128 -0.558 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -2.390 4.781 0.838 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -2.828 5.569 -0.665 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -4.860 4.635 -0.242 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -4.149 3.237 -1.023 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -5.296 2.813 1.223 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -3.678 2.163 1.045 1.00 0.00 H new ATOM 0 HE ARG A 14 -3.759 4.848 2.236 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -3.858 1.363 2.790 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -3.323 1.498 4.469 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -3.071 5.013 4.393 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -2.880 3.556 5.372 1.00 0.00 H new ATOM 230 N LYS A 15 -2.558 1.633 -1.463 1.00 0.00 N ATOM 231 CA LYS A 15 -2.790 0.203 -1.298 1.00 0.00 C ATOM 232 C LYS A 15 -1.528 -0.593 -1.615 1.00 0.00 C ATOM 233 O LYS A 15 -1.242 -1.601 -0.970 1.00 0.00 O ATOM 234 CB LYS A 15 -3.936 -0.256 -2.201 1.00 0.00 C ATOM 235 CG LYS A 15 -3.477 -0.746 -3.564 1.00 0.00 C ATOM 236 CD LYS A 15 -4.573 -0.600 -4.607 1.00 0.00 C ATOM 237 CE LYS A 15 -4.338 -1.521 -5.794 1.00 0.00 C ATOM 238 NZ LYS A 15 -4.605 -2.946 -5.452 1.00 0.00 N ATOM 0 H LYS A 15 -3.036 2.048 -2.263 1.00 0.00 H new ATOM 0 HA LYS A 15 -3.061 0.022 -0.258 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -4.483 -1.056 -1.702 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -4.634 0.570 -2.337 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.598 -0.183 -3.877 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -3.177 -1.792 -3.494 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -5.539 -0.826 -4.155 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.615 0.434 -4.950 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.981 -1.219 -6.621 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -3.309 -1.416 -6.137 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -4.684 -3.504 -6.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -3.824 -3.316 -4.874 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -5.494 -3.014 -4.917 1.00 0.00 H new ATOM 252 N GLN A 16 -0.777 -0.131 -2.609 1.00 0.00 N ATOM 253 CA GLN A 16 0.455 -0.800 -3.010 1.00 0.00 C ATOM 254 C GLN A 16 1.410 -0.935 -1.829 1.00 0.00 C ATOM 255 O GLN A 16 2.161 -1.906 -1.733 1.00 0.00 O ATOM 256 CB GLN A 16 1.133 -0.030 -4.144 1.00 0.00 C ATOM 257 CG GLN A 16 0.599 -0.381 -5.523 1.00 0.00 C ATOM 258 CD GLN A 16 0.764 -1.851 -5.856 1.00 0.00 C ATOM 259 OE1 GLN A 16 -0.175 -2.671 -5.398 1.00 0.00 O flip ATOM 260 NE2 GLN A 16 1.725 -2.246 -6.517 1.00 0.00 N flip ATOM 0 H GLN A 16 -1.000 0.704 -3.151 1.00 0.00 H new ATOM 0 HA GLN A 16 0.198 -1.799 -3.362 1.00 0.00 H new ATOM 0 HB2 GLN A 16 1.003 1.039 -3.975 1.00 0.00 H new ATOM 0 HB3 GLN A 16 2.204 -0.229 -4.117 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -0.457 -0.116 -5.578 1.00 0.00 H new ATOM 0 HG3 GLN A 16 1.117 0.218 -6.272 1.00 0.00 H new ATOM 0 HE21 GLN A 16 2.423 -1.581 -6.849 1.00 0.00 H new ATOM 0 HE22 GLN A 16 1.823 -3.238 -6.732 1.00 0.00 H new ATOM 269 N MET A 17 1.376 0.045 -0.931 1.00 0.00 N ATOM 270 CA MET A 17 2.239 0.034 0.244 1.00 0.00 C ATOM 271 C MET A 17 2.064 -1.258 1.036 1.00 0.00 C ATOM 272 O MET A 17 2.905 -1.610 1.862 1.00 0.00 O ATOM 273 CB MET A 17 1.934 1.238 1.138 1.00 0.00 C ATOM 274 CG MET A 17 2.217 2.575 0.473 1.00 0.00 C ATOM 275 SD MET A 17 1.375 3.947 1.285 1.00 0.00 S ATOM 276 CE MET A 17 2.676 4.557 2.355 1.00 0.00 C ATOM 0 H MET A 17 0.760 0.856 -0.995 1.00 0.00 H new ATOM 0 HA MET A 17 3.273 0.094 -0.095 1.00 0.00 H new ATOM 0 HB2 MET A 17 0.886 1.204 1.435 1.00 0.00 H new ATOM 0 HB3 MET A 17 2.526 1.162 2.050 1.00 0.00 H new ATOM 0 HG2 MET A 17 3.291 2.759 0.478 1.00 0.00 H new ATOM 0 HG3 MET A 17 1.907 2.530 -0.571 1.00 0.00 H new ATOM 0 HE1 MET A 17 2.308 5.410 2.925 1.00 0.00 H new ATOM 0 HE2 MET A 17 2.983 3.767 3.041 1.00 0.00 H new ATOM 0 HE3 MET A 17 3.529 4.866 1.751 1.00 0.00 H new ATOM 286 N ALA A 18 0.966 -1.961 0.777 1.00 0.00 N ATOM 287 CA ALA A 18 0.682 -3.215 1.464 1.00 0.00 C ATOM 288 C ALA A 18 1.730 -4.272 1.132 1.00 0.00 C ATOM 289 O ALA A 18 2.101 -5.081 1.983 1.00 0.00 O ATOM 290 CB ALA A 18 -0.708 -3.714 1.098 1.00 0.00 C ATOM 0 H ALA A 18 0.259 -1.683 0.096 1.00 0.00 H new ATOM 0 HA ALA A 18 0.718 -3.029 2.537 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -0.907 -4.651 1.618 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.450 -2.972 1.392 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.764 -3.877 0.022 1.00 0.00 H new ATOM 296 N VAL A 19 2.204 -4.260 -0.110 1.00 0.00 N ATOM 297 CA VAL A 19 3.210 -5.218 -0.554 1.00 0.00 C ATOM 298 C VAL A 19 4.557 -4.944 0.104 1.00 0.00 C ATOM 299 O VAL A 19 5.193 -5.849 0.645 1.00 0.00 O ATOM 300 CB VAL A 19 3.381 -5.183 -2.084 1.00 0.00 C ATOM 301 CG1 VAL A 19 4.807 -5.546 -2.470 1.00 0.00 C ATOM 302 CG2 VAL A 19 2.385 -6.118 -2.753 1.00 0.00 C ATOM 0 H VAL A 19 1.907 -3.597 -0.827 1.00 0.00 H new ATOM 0 HA VAL A 19 2.859 -6.207 -0.258 1.00 0.00 H new ATOM 0 HB VAL A 19 3.182 -4.169 -2.431 1.00 0.00 H new ATOM 0 HG11 VAL A 19 4.909 -5.516 -3.555 1.00 0.00 H new ATOM 0 HG12 VAL A 19 5.498 -4.833 -2.021 1.00 0.00 H new ATOM 0 HG13 VAL A 19 5.037 -6.549 -2.112 1.00 0.00 H new ATOM 0 HG21 VAL A 19 2.520 -6.080 -3.834 1.00 0.00 H new ATOM 0 HG22 VAL A 19 2.550 -7.137 -2.402 1.00 0.00 H new ATOM 0 HG23 VAL A 19 1.370 -5.808 -2.503 1.00 0.00 H new ATOM 312 N LYS A 20 4.989 -3.688 0.056 1.00 0.00 N ATOM 313 CA LYS A 20 6.261 -3.292 0.649 1.00 0.00 C ATOM 314 C LYS A 20 6.320 -3.686 2.121 1.00 0.00 C ATOM 315 O LYS A 20 7.391 -3.980 2.653 1.00 0.00 O ATOM 316 CB LYS A 20 6.466 -1.782 0.505 1.00 0.00 C ATOM 317 CG LYS A 20 5.632 -0.960 1.471 1.00 0.00 C ATOM 318 CD LYS A 20 6.329 0.337 1.846 1.00 0.00 C ATOM 319 CE LYS A 20 6.022 1.443 0.849 1.00 0.00 C ATOM 320 NZ LYS A 20 6.894 1.362 -0.355 1.00 0.00 N ATOM 0 H LYS A 20 4.476 -2.926 -0.388 1.00 0.00 H new ATOM 0 HA LYS A 20 7.059 -3.813 0.119 1.00 0.00 H new ATOM 0 HB2 LYS A 20 7.520 -1.551 0.660 1.00 0.00 H new ATOM 0 HB3 LYS A 20 6.222 -1.486 -0.515 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.665 -0.737 1.020 1.00 0.00 H new ATOM 0 HG3 LYS A 20 5.437 -1.543 2.371 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.013 0.646 2.842 1.00 0.00 H new ATOM 0 HD3 LYS A 20 7.406 0.173 1.889 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.977 1.379 0.546 1.00 0.00 H new ATOM 0 HE3 LYS A 20 6.155 2.412 1.329 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 6.866 2.268 -0.866 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.871 1.160 -0.063 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.555 0.602 -0.979 1.00 0.00 H new ATOM 334 N LYS A 21 5.164 -3.690 2.775 1.00 0.00 N ATOM 335 CA LYS A 21 5.083 -4.050 4.186 1.00 0.00 C ATOM 336 C LYS A 21 5.483 -5.507 4.399 1.00 0.00 C ATOM 337 O LYS A 21 6.350 -5.808 5.220 1.00 0.00 O ATOM 338 CB LYS A 21 3.665 -3.818 4.713 1.00 0.00 C ATOM 339 CG LYS A 21 3.600 -3.622 6.217 1.00 0.00 C ATOM 340 CD LYS A 21 3.463 -4.947 6.947 1.00 0.00 C ATOM 341 CE LYS A 21 2.052 -5.503 6.833 1.00 0.00 C ATOM 342 NZ LYS A 21 1.116 -4.838 7.782 1.00 0.00 N ATOM 0 H LYS A 21 4.269 -3.448 2.350 1.00 0.00 H new ATOM 0 HA LYS A 21 5.777 -3.416 4.737 1.00 0.00 H new ATOM 0 HB2 LYS A 21 3.243 -2.941 4.222 1.00 0.00 H new ATOM 0 HB3 LYS A 21 3.041 -4.668 4.438 1.00 0.00 H new ATOM 0 HG2 LYS A 21 4.500 -3.110 6.557 1.00 0.00 H new ATOM 0 HG3 LYS A 21 2.755 -2.980 6.465 1.00 0.00 H new ATOM 0 HD2 LYS A 21 4.172 -5.665 6.536 1.00 0.00 H new ATOM 0 HD3 LYS A 21 3.718 -4.813 7.998 1.00 0.00 H new ATOM 0 HE2 LYS A 21 1.691 -5.370 5.813 1.00 0.00 H new ATOM 0 HE3 LYS A 21 2.067 -6.575 7.029 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 0.165 -5.245 7.674 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 1.447 -4.986 8.757 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 1.082 -3.819 7.579 1.00 0.00 H new ATOM 356 N TYR A 22 4.848 -6.405 3.655 1.00 0.00 N ATOM 357 CA TYR A 22 5.138 -7.830 3.764 1.00 0.00 C ATOM 358 C TYR A 22 6.488 -8.161 3.135 1.00 0.00 C ATOM 359 O TYR A 22 7.329 -8.817 3.751 1.00 0.00 O ATOM 360 CB TYR A 22 4.034 -8.649 3.091 1.00 0.00 C ATOM 361 CG TYR A 22 4.333 -9.000 1.651 1.00 0.00 C ATOM 362 CD1 TYR A 22 5.389 -9.843 1.326 1.00 0.00 C ATOM 363 CD2 TYR A 22 3.562 -8.488 0.616 1.00 0.00 C ATOM 364 CE1 TYR A 22 5.666 -10.167 0.012 1.00 0.00 C ATOM 365 CE2 TYR A 22 3.831 -8.807 -0.701 1.00 0.00 C ATOM 366 CZ TYR A 22 4.884 -9.646 -0.998 1.00 0.00 C ATOM 367 OH TYR A 22 5.156 -9.965 -2.308 1.00 0.00 O ATOM 0 H TYR A 22 4.129 -6.172 2.970 1.00 0.00 H new ATOM 0 HA TYR A 22 5.178 -8.087 4.822 1.00 0.00 H new ATOM 0 HB2 TYR A 22 3.880 -9.568 3.656 1.00 0.00 H new ATOM 0 HB3 TYR A 22 3.100 -8.088 3.133 1.00 0.00 H new ATOM 0 HD1 TYR A 22 6.004 -10.252 2.114 1.00 0.00 H new ATOM 0 HD2 TYR A 22 2.738 -7.829 0.844 1.00 0.00 H new ATOM 0 HE1 TYR A 22 6.490 -10.824 -0.223 1.00 0.00 H new ATOM 0 HE2 TYR A 22 3.220 -8.401 -1.494 1.00 0.00 H new ATOM 0 HH TYR A 22 4.512 -9.517 -2.894 1.00 0.00 H new ATOM 377 N LEU A 23 6.688 -7.702 1.905 1.00 0.00 N ATOM 378 CA LEU A 23 7.936 -7.948 1.190 1.00 0.00 C ATOM 379 C LEU A 23 9.135 -7.489 2.014 1.00 0.00 C ATOM 380 O LEU A 23 10.198 -8.106 1.977 1.00 0.00 O ATOM 381 CB LEU A 23 7.924 -7.227 -0.159 1.00 0.00 C ATOM 382 CG LEU A 23 9.138 -6.347 -0.461 1.00 0.00 C ATOM 383 CD1 LEU A 23 9.139 -5.922 -1.921 1.00 0.00 C ATOM 384 CD2 LEU A 23 9.154 -5.130 0.452 1.00 0.00 C ATOM 0 H LEU A 23 6.002 -7.157 1.382 1.00 0.00 H new ATOM 0 HA LEU A 23 8.024 -9.021 1.021 1.00 0.00 H new ATOM 0 HB2 LEU A 23 7.837 -7.975 -0.947 1.00 0.00 H new ATOM 0 HB3 LEU A 23 7.029 -6.606 -0.209 1.00 0.00 H new ATOM 0 HG LEU A 23 10.041 -6.928 -0.273 1.00 0.00 H new ATOM 0 HD11 LEU A 23 10.010 -5.297 -2.117 1.00 0.00 H new ATOM 0 HD12 LEU A 23 9.176 -6.806 -2.557 1.00 0.00 H new ATOM 0 HD13 LEU A 23 8.231 -5.358 -2.136 1.00 0.00 H new ATOM 0 HD21 LEU A 23 10.024 -4.515 0.223 1.00 0.00 H new ATOM 0 HD22 LEU A 23 8.247 -4.547 0.297 1.00 0.00 H new ATOM 0 HD23 LEU A 23 9.203 -5.455 1.491 1.00 0.00 H new ATOM 396 N ASN A 24 8.953 -6.403 2.759 1.00 0.00 N ATOM 397 CA ASN A 24 10.020 -5.862 3.594 1.00 0.00 C ATOM 398 C ASN A 24 10.303 -6.782 4.778 1.00 0.00 C ATOM 399 O ASN A 24 11.441 -6.889 5.236 1.00 0.00 O ATOM 400 CB ASN A 24 9.644 -4.467 4.097 1.00 0.00 C ATOM 401 CG ASN A 24 10.700 -3.879 5.013 1.00 0.00 C ATOM 402 OD1 ASN A 24 11.940 -3.842 4.539 1.00 0.00 O flip ATOM 403 ND2 ASN A 24 10.404 -3.463 6.133 1.00 0.00 N flip ATOM 0 H ASN A 24 8.078 -5.881 2.802 1.00 0.00 H new ATOM 0 HA ASN A 24 10.923 -5.791 2.987 1.00 0.00 H new ATOM 0 HB2 ASN A 24 9.496 -3.804 3.245 1.00 0.00 H new ATOM 0 HB3 ASN A 24 8.694 -4.519 4.629 1.00 0.00 H new ATOM 0 HD21 ASN A 24 9.438 -3.511 6.456 1.00 0.00 H new ATOM 0 HD22 ASN A 24 11.125 -3.070 6.738 1.00 0.00 H new ATOM 410 N SER A 25 9.261 -7.446 5.267 1.00 0.00 N ATOM 411 CA SER A 25 9.397 -8.355 6.399 1.00 0.00 C ATOM 412 C SER A 25 10.013 -9.680 5.961 1.00 0.00 C ATOM 413 O SER A 25 10.760 -10.308 6.712 1.00 0.00 O ATOM 414 CB SER A 25 8.034 -8.603 7.048 1.00 0.00 C ATOM 415 OG SER A 25 8.179 -9.158 8.344 1.00 0.00 O ATOM 0 H SER A 25 8.313 -7.372 4.897 1.00 0.00 H new ATOM 0 HA SER A 25 10.060 -7.890 7.129 1.00 0.00 H new ATOM 0 HB2 SER A 25 7.482 -7.665 7.110 1.00 0.00 H new ATOM 0 HB3 SER A 25 7.448 -9.277 6.424 1.00 0.00 H new ATOM 0 HG SER A 25 7.294 -9.305 8.738 1.00 0.00 H new ATOM 421 N ILE A 26 9.694 -10.099 4.741 1.00 0.00 N ATOM 422 CA ILE A 26 10.217 -11.348 4.202 1.00 0.00 C ATOM 423 C ILE A 26 11.361 -11.091 3.228 1.00 0.00 C ATOM 424 O ILE A 26 12.458 -11.628 3.385 1.00 0.00 O ATOM 425 CB ILE A 26 9.118 -12.155 3.484 1.00 0.00 C ATOM 426 CG1 ILE A 26 9.724 -12.993 2.357 1.00 0.00 C ATOM 427 CG2 ILE A 26 8.046 -11.222 2.940 1.00 0.00 C ATOM 428 CD1 ILE A 26 9.726 -12.293 1.016 1.00 0.00 C ATOM 0 H ILE A 26 9.076 -9.592 4.107 1.00 0.00 H new ATOM 0 HA ILE A 26 10.587 -11.926 5.049 1.00 0.00 H new ATOM 0 HB ILE A 26 8.654 -12.830 4.204 1.00 0.00 H new ATOM 0 HG12 ILE A 26 10.748 -13.256 2.622 1.00 0.00 H new ATOM 0 HG13 ILE A 26 9.167 -13.926 2.270 1.00 0.00 H new ATOM 0 HG21 ILE A 26 7.277 -11.807 2.436 1.00 0.00 H new ATOM 0 HG22 ILE A 26 7.597 -10.665 3.762 1.00 0.00 H new ATOM 0 HG23 ILE A 26 8.495 -10.526 2.232 1.00 0.00 H new ATOM 0 HD11 ILE A 26 10.170 -12.946 0.265 1.00 0.00 H new ATOM 0 HD12 ILE A 26 8.702 -12.054 0.729 1.00 0.00 H new ATOM 0 HD13 ILE A 26 10.307 -11.374 1.086 1.00 0.00 H new ATOM 440 N LEU A 27 11.099 -10.264 2.221 1.00 0.00 N ATOM 441 CA LEU A 27 12.108 -9.932 1.221 1.00 0.00 C ATOM 442 C LEU A 27 13.276 -9.182 1.854 1.00 0.00 C ATOM 443 O LEU A 27 14.402 -9.238 1.362 1.00 0.00 O ATOM 444 CB LEU A 27 11.490 -9.089 0.105 1.00 0.00 C ATOM 445 CG LEU A 27 12.037 -9.333 -1.302 1.00 0.00 C ATOM 446 CD1 LEU A 27 11.825 -10.782 -1.713 1.00 0.00 C ATOM 447 CD2 LEU A 27 11.379 -8.391 -2.301 1.00 0.00 C ATOM 0 H LEU A 27 10.197 -9.811 2.076 1.00 0.00 H new ATOM 0 HA LEU A 27 12.485 -10.863 0.798 1.00 0.00 H new ATOM 0 HB2 LEU A 27 10.415 -9.271 0.092 1.00 0.00 H new ATOM 0 HB3 LEU A 27 11.632 -8.037 0.351 1.00 0.00 H new ATOM 0 HG LEU A 27 13.108 -9.132 -1.295 1.00 0.00 H new ATOM 0 HD11 LEU A 27 12.220 -10.937 -2.717 1.00 0.00 H new ATOM 0 HD12 LEU A 27 12.343 -11.438 -1.014 1.00 0.00 H new ATOM 0 HD13 LEU A 27 10.759 -11.011 -1.703 1.00 0.00 H new ATOM 0 HD21 LEU A 27 11.780 -8.579 -3.297 1.00 0.00 H new ATOM 0 HD22 LEU A 27 10.302 -8.560 -2.306 1.00 0.00 H new ATOM 0 HD23 LEU A 27 11.583 -7.359 -2.016 1.00 0.00 H new ATOM 459 N ASN A 28 12.999 -8.481 2.949 1.00 0.00 N ATOM 460 CA ASN A 28 14.027 -7.721 3.650 1.00 0.00 C ATOM 461 C ASN A 28 14.071 -8.100 5.127 1.00 0.00 C ATOM 462 O ASN A 28 14.753 -7.457 5.924 1.00 0.00 O ATOM 463 CB ASN A 28 13.768 -6.220 3.505 1.00 0.00 C ATOM 464 CG ASN A 28 14.609 -5.393 4.459 1.00 0.00 C ATOM 465 OD1 ASN A 28 14.071 -5.125 5.642 1.00 0.00 O flip ATOM 466 ND2 ASN A 28 15.731 -5.002 4.134 1.00 0.00 N flip ATOM 0 H ASN A 28 12.072 -8.424 3.370 1.00 0.00 H new ATOM 0 HA ASN A 28 14.991 -7.962 3.202 1.00 0.00 H new ATOM 0 HB2 ASN A 28 13.980 -5.915 2.480 1.00 0.00 H new ATOM 0 HB3 ASN A 28 12.712 -6.017 3.686 1.00 0.00 H new ATOM 0 HD21 ASN A 28 16.104 -5.232 3.213 1.00 0.00 H new ATOM 0 HD22 ASN A 28 16.287 -4.448 4.786 1.00 0.00 H new ATOM 473 N GLY A 29 13.340 -9.152 5.485 1.00 0.00 N ATOM 474 CA GLY A 29 13.311 -9.600 6.865 1.00 0.00 C ATOM 475 C GLY A 29 12.451 -8.713 7.744 1.00 0.00 C ATOM 476 O GLY A 29 12.789 -8.459 8.900 1.00 0.00 O ATOM 0 H GLY A 29 12.768 -9.701 4.844 1.00 0.00 H new ATOM 0 HA2 GLY A 29 12.933 -10.622 6.904 1.00 0.00 H new ATOM 0 HA3 GLY A 29 14.327 -9.621 7.259 1.00 0.00 H new TER 480 GLY A 29