USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=5 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 VAL N :NH3+ -176:sc= -0.748 (180deg=-0.903) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00126) USER MOD Single : A 23 GLN : amide:sc= -2.88 K(o=-2.9,f=-6.8!) USER MOD Single : A 25 GLN : amide:sc=-0.00347 K(o=-0.0035,f=-2.1) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 2.131 -0.781 -0.678 1.00 0.00 N ATOM 2 CA VAL A 1 2.525 -0.428 -2.036 1.00 0.00 C ATOM 3 C VAL A 1 2.298 -1.591 -2.995 1.00 0.00 C ATOM 4 O VAL A 1 2.107 -1.392 -4.195 1.00 0.00 O ATOM 5 CB VAL A 1 4.005 -0.007 -2.099 1.00 0.00 C ATOM 6 CG1 VAL A 1 4.239 1.250 -1.276 1.00 0.00 C ATOM 7 CG2 VAL A 1 4.902 -1.140 -1.624 1.00 0.00 C ATOM 0 H1 VAL A 1 2.232 0.049 -0.060 1.00 0.00 H new ATOM 0 H2 VAL A 1 1.140 -1.096 -0.675 1.00 0.00 H new ATOM 0 H3 VAL A 1 2.739 -1.549 -0.329 1.00 0.00 H new ATOM 0 HA VAL A 1 1.902 0.414 -2.337 1.00 0.00 H new ATOM 0 HB VAL A 1 4.257 0.215 -3.136 1.00 0.00 H new ATOM 0 HG11 VAL A 1 5.290 1.532 -1.333 1.00 0.00 H new ATOM 0 HG12 VAL A 1 3.624 2.061 -1.667 1.00 0.00 H new ATOM 0 HG13 VAL A 1 3.970 1.060 -0.237 1.00 0.00 H new ATOM 0 HG21 VAL A 1 5.944 -0.825 -1.675 1.00 0.00 H new ATOM 0 HG22 VAL A 1 4.651 -1.396 -0.595 1.00 0.00 H new ATOM 0 HG23 VAL A 1 4.755 -2.012 -2.261 1.00 0.00 H new ATOM 17 N SER A 2 2.319 -2.807 -2.457 1.00 0.00 N ATOM 18 CA SER A 2 2.118 -4.004 -3.265 1.00 0.00 C ATOM 19 C SER A 2 0.634 -4.235 -3.534 1.00 0.00 C ATOM 20 O SER A 2 0.264 -4.950 -4.465 1.00 0.00 O ATOM 21 CB SER A 2 2.717 -5.224 -2.564 1.00 0.00 C ATOM 22 OG SER A 2 2.854 -6.312 -3.462 1.00 0.00 O ATOM 0 H SER A 2 2.473 -2.989 -1.465 1.00 0.00 H new ATOM 0 HA SER A 2 2.624 -3.858 -4.219 1.00 0.00 H new ATOM 0 HB2 SER A 2 3.691 -4.967 -2.148 1.00 0.00 H new ATOM 0 HB3 SER A 2 2.081 -5.516 -1.728 1.00 0.00 H new ATOM 0 HG SER A 2 3.240 -7.079 -2.990 1.00 0.00 H new ATOM 28 N VAL A 3 -0.213 -3.623 -2.712 1.00 0.00 N ATOM 29 CA VAL A 3 -1.656 -3.760 -2.860 1.00 0.00 C ATOM 30 C VAL A 3 -2.193 -2.807 -3.922 1.00 0.00 C ATOM 31 O VAL A 3 -3.289 -3.000 -4.447 1.00 0.00 O ATOM 32 CB VAL A 3 -2.385 -3.493 -1.530 1.00 0.00 C ATOM 33 CG1 VAL A 3 -3.865 -3.821 -1.656 1.00 0.00 C ATOM 34 CG2 VAL A 3 -1.748 -4.292 -0.404 1.00 0.00 C ATOM 0 H VAL A 3 0.076 -3.027 -1.936 1.00 0.00 H new ATOM 0 HA VAL A 3 -1.846 -4.788 -3.169 1.00 0.00 H new ATOM 0 HB VAL A 3 -2.292 -2.434 -1.291 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -4.363 -3.626 -0.706 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -4.310 -3.200 -2.433 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -3.984 -4.872 -1.919 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -2.276 -4.091 0.528 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -1.809 -5.356 -0.633 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -0.702 -4.002 -0.299 1.00 0.00 H new ATOM 44 N ASP A 4 -1.413 -1.778 -4.233 1.00 0.00 N ATOM 45 CA ASP A 4 -1.808 -0.793 -5.234 1.00 0.00 C ATOM 46 C ASP A 4 -1.950 -1.442 -6.607 1.00 0.00 C ATOM 47 O ASP A 4 -2.978 -1.321 -7.275 1.00 0.00 O ATOM 48 CB ASP A 4 -0.786 0.342 -5.296 1.00 0.00 C ATOM 49 CG ASP A 4 -1.415 1.701 -5.062 1.00 0.00 C ATOM 50 OD1 ASP A 4 -1.997 1.906 -3.976 1.00 0.00 O ATOM 51 OD2 ASP A 4 -1.326 2.560 -5.964 1.00 0.00 O ATOM 0 H ASP A 4 -0.503 -1.604 -3.806 1.00 0.00 H new ATOM 0 HA ASP A 4 -2.775 -0.384 -4.943 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -0.011 0.170 -4.549 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -0.297 0.334 -6.270 1.00 0.00 H new ATOM 56 N PRO A 5 -0.895 -2.146 -7.041 1.00 0.00 N ATOM 57 CA PRO A 5 -0.877 -2.827 -8.340 1.00 0.00 C ATOM 58 C PRO A 5 -1.817 -4.027 -8.377 1.00 0.00 C ATOM 59 O PRO A 5 -2.016 -4.641 -9.426 1.00 0.00 O ATOM 60 CB PRO A 5 0.577 -3.283 -8.482 1.00 0.00 C ATOM 61 CG PRO A 5 1.076 -3.399 -7.083 1.00 0.00 C ATOM 62 CD PRO A 5 0.363 -2.332 -6.299 1.00 0.00 C ATOM 0 HA PRO A 5 -1.214 -2.176 -9.146 1.00 0.00 H new ATOM 0 HB2 PRO A 5 0.644 -4.236 -9.006 1.00 0.00 H new ATOM 0 HB3 PRO A 5 1.164 -2.563 -9.053 1.00 0.00 H new ATOM 0 HG2 PRO A 5 0.867 -4.388 -6.675 1.00 0.00 H new ATOM 0 HG3 PRO A 5 2.156 -3.258 -7.041 1.00 0.00 H new ATOM 0 HD2 PRO A 5 0.180 -2.643 -5.271 1.00 0.00 H new ATOM 0 HD3 PRO A 5 0.943 -1.410 -6.255 1.00 0.00 H new ATOM 70 N PHE A 6 -2.394 -4.358 -7.226 1.00 0.00 N ATOM 71 CA PHE A 6 -3.313 -5.485 -7.128 1.00 0.00 C ATOM 72 C PHE A 6 -4.757 -5.003 -7.029 1.00 0.00 C ATOM 73 O PHE A 6 -5.695 -5.797 -7.106 1.00 0.00 O ATOM 74 CB PHE A 6 -2.967 -6.348 -5.912 1.00 0.00 C ATOM 75 CG PHE A 6 -2.172 -7.575 -6.255 1.00 0.00 C ATOM 76 CD1 PHE A 6 -2.808 -8.746 -6.633 1.00 0.00 C ATOM 77 CD2 PHE A 6 -0.788 -7.558 -6.198 1.00 0.00 C ATOM 78 CE1 PHE A 6 -2.079 -9.877 -6.949 1.00 0.00 C ATOM 79 CE2 PHE A 6 -0.054 -8.685 -6.513 1.00 0.00 C ATOM 80 CZ PHE A 6 -0.700 -9.847 -6.888 1.00 0.00 C ATOM 0 H PHE A 6 -2.241 -3.861 -6.348 1.00 0.00 H new ATOM 0 HA PHE A 6 -3.210 -6.085 -8.032 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -2.403 -5.747 -5.199 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -3.890 -6.649 -5.416 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -3.887 -8.776 -6.681 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -0.277 -6.653 -5.904 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -2.588 -10.783 -7.243 1.00 0.00 H new ATOM 0 HE2 PHE A 6 1.025 -8.658 -6.466 1.00 0.00 H new ATOM 0 HZ PHE A 6 -0.128 -10.730 -7.133 1.00 0.00 H new ATOM 90 N TYR A 7 -4.928 -3.697 -6.858 1.00 0.00 N ATOM 91 CA TYR A 7 -6.257 -3.108 -6.745 1.00 0.00 C ATOM 92 C TYR A 7 -7.086 -3.391 -7.994 1.00 0.00 C ATOM 93 O TYR A 7 -8.187 -3.933 -7.910 1.00 0.00 O ATOM 94 CB TYR A 7 -6.151 -1.598 -6.522 1.00 0.00 C ATOM 95 CG TYR A 7 -6.204 -1.196 -5.065 1.00 0.00 C ATOM 96 CD1 TYR A 7 -7.127 -1.770 -4.199 1.00 0.00 C ATOM 97 CD2 TYR A 7 -5.332 -0.243 -4.554 1.00 0.00 C ATOM 98 CE1 TYR A 7 -7.180 -1.406 -2.867 1.00 0.00 C ATOM 99 CE2 TYR A 7 -5.376 0.126 -3.224 1.00 0.00 C ATOM 100 CZ TYR A 7 -6.302 -0.458 -2.385 1.00 0.00 C ATOM 101 OH TYR A 7 -6.350 -0.092 -1.059 1.00 0.00 O ATOM 0 H TYR A 7 -4.163 -3.026 -6.795 1.00 0.00 H new ATOM 0 HA TYR A 7 -6.756 -3.562 -5.889 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -5.217 -1.240 -6.955 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -6.961 -1.102 -7.057 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -7.815 -2.514 -4.574 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -4.607 0.218 -5.209 1.00 0.00 H new ATOM 0 HE1 TYR A 7 -7.904 -1.861 -2.208 1.00 0.00 H new ATOM 0 HE2 TYR A 7 -4.689 0.867 -2.843 1.00 0.00 H new ATOM 0 HH TYR A 7 -5.664 0.585 -0.882 1.00 0.00 H new ATOM 111 N GLU A 8 -6.547 -3.021 -9.151 1.00 0.00 N ATOM 112 CA GLU A 8 -7.237 -3.235 -10.418 1.00 0.00 C ATOM 113 C GLU A 8 -7.508 -4.719 -10.645 1.00 0.00 C ATOM 114 O GLU A 8 -8.386 -5.088 -11.425 1.00 0.00 O ATOM 115 CB GLU A 8 -6.410 -2.673 -11.576 1.00 0.00 C ATOM 116 CG GLU A 8 -5.009 -3.254 -11.662 1.00 0.00 C ATOM 117 CD GLU A 8 -4.559 -3.482 -13.092 1.00 0.00 C ATOM 118 OE1 GLU A 8 -5.210 -4.281 -13.798 1.00 0.00 O ATOM 119 OE2 GLU A 8 -3.557 -2.863 -13.506 1.00 0.00 O ATOM 0 H GLU A 8 -5.635 -2.572 -9.238 1.00 0.00 H new ATOM 0 HA GLU A 8 -8.192 -2.711 -10.376 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -6.933 -2.867 -12.512 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -6.339 -1.591 -11.469 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -4.309 -2.580 -11.168 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -4.978 -4.199 -11.120 1.00 0.00 H new ATOM 126 N MET A 9 -6.746 -5.566 -9.960 1.00 0.00 N ATOM 127 CA MET A 9 -6.904 -7.010 -10.086 1.00 0.00 C ATOM 128 C MET A 9 -8.059 -7.508 -9.224 1.00 0.00 C ATOM 129 O MET A 9 -9.053 -8.024 -9.737 1.00 0.00 O ATOM 130 CB MET A 9 -5.611 -7.723 -9.688 1.00 0.00 C ATOM 131 CG MET A 9 -4.354 -7.013 -10.165 1.00 0.00 C ATOM 132 SD MET A 9 -4.304 -6.820 -11.957 1.00 0.00 S ATOM 133 CE MET A 9 -2.639 -7.377 -12.311 1.00 0.00 C ATOM 0 H MET A 9 -6.013 -5.277 -9.312 1.00 0.00 H new ATOM 0 HA MET A 9 -7.129 -7.236 -11.128 1.00 0.00 H new ATOM 0 HB2 MET A 9 -5.576 -7.816 -8.603 1.00 0.00 H new ATOM 0 HB3 MET A 9 -5.624 -8.734 -10.094 1.00 0.00 H new ATOM 0 HG2 MET A 9 -4.296 -6.031 -9.696 1.00 0.00 H new ATOM 0 HG3 MET A 9 -3.478 -7.574 -9.839 1.00 0.00 H new ATOM 0 HE1 MET A 9 -2.456 -7.317 -13.384 1.00 0.00 H new ATOM 0 HE2 MET A 9 -1.924 -6.745 -11.784 1.00 0.00 H new ATOM 0 HE3 MET A 9 -2.523 -8.409 -11.981 1.00 0.00 H new ATOM 143 N LEU A 10 -7.923 -7.352 -7.912 1.00 0.00 N ATOM 144 CA LEU A 10 -8.955 -7.786 -6.978 1.00 0.00 C ATOM 145 C LEU A 10 -10.263 -7.042 -7.227 1.00 0.00 C ATOM 146 O LEU A 10 -11.337 -7.642 -7.246 1.00 0.00 O ATOM 147 CB LEU A 10 -8.494 -7.562 -5.537 1.00 0.00 C ATOM 148 CG LEU A 10 -7.094 -8.071 -5.193 1.00 0.00 C ATOM 149 CD1 LEU A 10 -6.451 -7.190 -4.133 1.00 0.00 C ATOM 150 CD2 LEU A 10 -7.152 -9.518 -4.724 1.00 0.00 C ATOM 0 H LEU A 10 -7.107 -6.928 -7.471 1.00 0.00 H new ATOM 0 HA LEU A 10 -9.128 -8.850 -7.136 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -8.532 -6.493 -5.327 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -9.208 -8.044 -4.869 1.00 0.00 H new ATOM 0 HG LEU A 10 -6.481 -8.027 -6.093 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.455 -7.568 -3.901 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -6.374 -6.169 -4.506 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -7.063 -7.201 -3.231 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -6.146 -9.863 -4.484 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -7.781 -9.588 -3.837 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -7.570 -10.140 -5.515 1.00 0.00 H new ATOM 162 N ALA A 11 -10.164 -5.730 -7.419 1.00 0.00 N ATOM 163 CA ALA A 11 -11.338 -4.905 -7.672 1.00 0.00 C ATOM 164 C ALA A 11 -11.889 -5.147 -9.073 1.00 0.00 C ATOM 165 O ALA A 11 -12.944 -5.760 -9.237 1.00 0.00 O ATOM 166 CB ALA A 11 -10.999 -3.433 -7.483 1.00 0.00 C ATOM 0 H ALA A 11 -9.283 -5.217 -7.404 1.00 0.00 H new ATOM 0 HA ALA A 11 -12.109 -5.185 -6.954 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -11.885 -2.828 -7.675 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -10.660 -3.266 -6.460 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -10.208 -3.150 -8.178 1.00 0.00 H new ATOM 172 N ALA A 12 -11.169 -4.663 -10.079 1.00 0.00 N ATOM 173 CA ALA A 12 -11.586 -4.828 -11.466 1.00 0.00 C ATOM 174 C ALA A 12 -11.369 -6.263 -11.936 1.00 0.00 C ATOM 175 O ALA A 12 -10.289 -6.827 -11.762 1.00 0.00 O ATOM 176 CB ALA A 12 -10.833 -3.857 -12.363 1.00 0.00 C ATOM 0 H ALA A 12 -10.294 -4.153 -9.960 1.00 0.00 H new ATOM 0 HA ALA A 12 -12.652 -4.610 -11.528 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -11.155 -3.992 -13.396 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -11.042 -2.834 -12.048 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -9.763 -4.048 -12.289 1.00 0.00 H new ATOM 182 N ARG A 13 -12.403 -6.847 -12.533 1.00 0.00 N ATOM 183 CA ARG A 13 -12.325 -8.217 -13.027 1.00 0.00 C ATOM 184 C ARG A 13 -11.639 -8.266 -14.389 1.00 0.00 C ATOM 185 O ARG A 13 -11.506 -9.331 -14.992 1.00 0.00 O ATOM 186 CB ARG A 13 -13.725 -8.825 -13.128 1.00 0.00 C ATOM 187 CG ARG A 13 -14.500 -8.790 -11.821 1.00 0.00 C ATOM 188 CD ARG A 13 -15.983 -8.553 -12.058 1.00 0.00 C ATOM 189 NE ARG A 13 -16.622 -7.898 -10.920 1.00 0.00 N ATOM 190 CZ ARG A 13 -16.372 -6.645 -10.557 1.00 0.00 C ATOM 191 NH1 ARG A 13 -15.501 -5.915 -11.239 1.00 0.00 N ATOM 192 NH2 ARG A 13 -16.994 -6.120 -9.509 1.00 0.00 N ATOM 0 H ARG A 13 -13.304 -6.394 -12.686 1.00 0.00 H new ATOM 0 HA ARG A 13 -11.733 -8.798 -12.320 1.00 0.00 H new ATOM 0 HB2 ARG A 13 -14.290 -8.289 -13.890 1.00 0.00 H new ATOM 0 HB3 ARG A 13 -13.640 -9.859 -13.462 1.00 0.00 H new ATOM 0 HG2 ARG A 13 -14.361 -9.731 -11.289 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -14.102 -8.002 -11.182 1.00 0.00 H new ATOM 0 HD2 ARG A 13 -16.114 -7.940 -12.950 1.00 0.00 H new ATOM 0 HD3 ARG A 13 -16.476 -9.506 -12.251 1.00 0.00 H new ATOM 0 HE ARG A 13 -17.298 -8.432 -10.374 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -15.021 -6.315 -12.045 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -15.311 -4.953 -10.958 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -17.665 -6.679 -8.981 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -16.801 -5.158 -9.231 1.00 0.00 H new ATOM 206 N LYS A 14 -11.204 -7.105 -14.868 1.00 0.00 N ATOM 207 CA LYS A 14 -10.531 -7.014 -16.158 1.00 0.00 C ATOM 208 C LYS A 14 -9.262 -7.861 -16.171 1.00 0.00 C ATOM 209 O LYS A 14 -8.754 -8.221 -17.233 1.00 0.00 O ATOM 210 CB LYS A 14 -10.186 -5.557 -16.475 1.00 0.00 C ATOM 211 CG LYS A 14 -11.270 -4.831 -17.253 1.00 0.00 C ATOM 212 CD LYS A 14 -12.253 -4.137 -16.325 1.00 0.00 C ATOM 213 CE LYS A 14 -13.436 -5.034 -15.994 1.00 0.00 C ATOM 214 NZ LYS A 14 -14.676 -4.248 -15.747 1.00 0.00 N ATOM 0 H LYS A 14 -11.306 -6.214 -14.382 1.00 0.00 H new ATOM 0 HA LYS A 14 -11.210 -7.395 -16.921 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -10.002 -5.025 -15.542 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -9.259 -5.528 -17.047 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -10.813 -4.096 -17.916 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -11.804 -5.541 -17.884 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -11.745 -3.849 -15.405 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -12.610 -3.219 -16.792 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -13.605 -5.730 -16.816 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -13.203 -5.632 -15.113 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -15.459 -4.895 -15.525 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -14.524 -3.602 -14.947 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -14.913 -3.697 -16.597 1.00 0.00 H new ATOM 228 N LYS A 15 -8.756 -8.178 -14.984 1.00 0.00 N ATOM 229 CA LYS A 15 -7.549 -8.986 -14.857 1.00 0.00 C ATOM 230 C LYS A 15 -7.742 -10.357 -15.497 1.00 0.00 C ATOM 231 O LYS A 15 -7.047 -10.711 -16.450 1.00 0.00 O ATOM 232 CB LYS A 15 -7.171 -9.148 -13.383 1.00 0.00 C ATOM 233 CG LYS A 15 -5.899 -9.949 -13.166 1.00 0.00 C ATOM 234 CD LYS A 15 -5.977 -10.786 -11.900 1.00 0.00 C ATOM 235 CE LYS A 15 -6.493 -12.187 -12.188 1.00 0.00 C ATOM 236 NZ LYS A 15 -6.389 -13.073 -10.996 1.00 0.00 N ATOM 0 H LYS A 15 -9.164 -7.887 -14.095 1.00 0.00 H new ATOM 0 HA LYS A 15 -6.742 -8.472 -15.378 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -7.049 -8.161 -12.937 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.992 -9.636 -12.858 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -5.727 -10.600 -14.023 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -5.047 -9.272 -13.104 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.990 -10.848 -11.442 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -6.632 -10.297 -11.179 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -7.533 -12.132 -12.510 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -5.927 -12.620 -13.013 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -6.751 -14.019 -11.234 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -5.394 -13.147 -10.704 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -6.950 -12.674 -10.217 1.00 0.00 H new ATOM 250 N ARG A 16 -8.690 -11.123 -14.968 1.00 0.00 N ATOM 251 CA ARG A 16 -8.974 -12.455 -15.489 1.00 0.00 C ATOM 252 C ARG A 16 -9.421 -12.386 -16.946 1.00 0.00 C ATOM 253 O ARG A 16 -9.356 -13.378 -17.673 1.00 0.00 O ATOM 254 CB ARG A 16 -10.053 -13.136 -14.645 1.00 0.00 C ATOM 255 CG ARG A 16 -11.445 -12.566 -14.860 1.00 0.00 C ATOM 256 CD ARG A 16 -12.179 -12.375 -13.543 1.00 0.00 C ATOM 257 NE ARG A 16 -13.527 -12.938 -13.580 1.00 0.00 N ATOM 258 CZ ARG A 16 -13.780 -14.242 -13.550 1.00 0.00 C ATOM 259 NH1 ARG A 16 -12.782 -15.113 -13.480 1.00 0.00 N ATOM 260 NH2 ARG A 16 -15.033 -14.677 -13.587 1.00 0.00 N ATOM 0 H ARG A 16 -9.274 -10.845 -14.180 1.00 0.00 H new ATOM 0 HA ARG A 16 -8.057 -13.041 -15.436 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -10.066 -14.201 -14.878 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -9.790 -13.043 -13.591 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -11.372 -11.610 -15.379 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -12.018 -13.234 -15.503 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -11.612 -12.846 -12.740 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -12.237 -11.311 -13.311 1.00 0.00 H new ATOM 0 HE ARG A 16 -14.317 -12.295 -13.632 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -11.818 -14.782 -13.449 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -12.979 -16.114 -13.457 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -15.803 -14.010 -13.639 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -15.226 -15.678 -13.564 1.00 0.00 H new ATOM 274 N ILE A 17 -9.875 -11.209 -17.365 1.00 0.00 N ATOM 275 CA ILE A 17 -10.332 -11.011 -18.734 1.00 0.00 C ATOM 276 C ILE A 17 -9.156 -10.787 -19.679 1.00 0.00 C ATOM 277 O ILE A 17 -9.148 -11.285 -20.805 1.00 0.00 O ATOM 278 CB ILE A 17 -11.295 -9.814 -18.839 1.00 0.00 C ATOM 279 CG1 ILE A 17 -12.501 -10.020 -17.919 1.00 0.00 C ATOM 280 CG2 ILE A 17 -11.747 -9.622 -20.278 1.00 0.00 C ATOM 281 CD1 ILE A 17 -13.297 -8.757 -17.674 1.00 0.00 C ATOM 0 H ILE A 17 -9.936 -10.379 -16.776 1.00 0.00 H new ATOM 0 HA ILE A 17 -10.861 -11.919 -19.024 1.00 0.00 H new ATOM 0 HB ILE A 17 -10.768 -8.914 -18.521 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -13.156 -10.774 -18.356 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -12.155 -10.413 -16.963 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -12.427 -8.772 -20.335 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -10.879 -9.435 -20.910 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -12.259 -10.521 -20.621 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -14.136 -8.978 -17.014 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -12.657 -8.008 -17.209 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -13.673 -8.374 -18.623 1.00 0.00 H new ATOM 293 N SER A 18 -8.164 -10.035 -19.213 1.00 0.00 N ATOM 294 CA SER A 18 -6.983 -9.743 -20.017 1.00 0.00 C ATOM 295 C SER A 18 -5.996 -10.905 -19.974 1.00 0.00 C ATOM 296 O SER A 18 -4.913 -10.837 -20.556 1.00 0.00 O ATOM 297 CB SER A 18 -6.305 -8.465 -19.520 1.00 0.00 C ATOM 298 OG SER A 18 -5.600 -7.821 -20.567 1.00 0.00 O ATOM 0 H SER A 18 -8.155 -9.617 -18.283 1.00 0.00 H new ATOM 0 HA SER A 18 -7.303 -9.599 -21.049 1.00 0.00 H new ATOM 0 HB2 SER A 18 -7.055 -7.787 -19.112 1.00 0.00 H new ATOM 0 HB3 SER A 18 -5.618 -8.706 -18.709 1.00 0.00 H new ATOM 0 HG SER A 18 -5.177 -7.006 -20.224 1.00 0.00 H new ATOM 304 N VAL A 19 -6.378 -11.973 -19.281 1.00 0.00 N ATOM 305 CA VAL A 19 -5.528 -13.152 -19.162 1.00 0.00 C ATOM 306 C VAL A 19 -5.210 -13.740 -20.532 1.00 0.00 C ATOM 307 O VAL A 19 -6.023 -13.669 -21.455 1.00 0.00 O ATOM 308 CB VAL A 19 -6.190 -14.236 -18.291 1.00 0.00 C ATOM 309 CG1 VAL A 19 -7.333 -14.901 -19.043 1.00 0.00 C ATOM 310 CG2 VAL A 19 -5.161 -15.266 -17.849 1.00 0.00 C ATOM 0 H VAL A 19 -7.271 -12.046 -18.793 1.00 0.00 H new ATOM 0 HA VAL A 19 -4.603 -12.829 -18.685 1.00 0.00 H new ATOM 0 HB VAL A 19 -6.601 -13.761 -17.400 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -7.789 -15.664 -18.412 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -8.081 -14.152 -19.304 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -6.950 -15.364 -19.952 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -5.646 -16.024 -17.234 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -4.719 -15.738 -18.726 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -4.380 -14.774 -17.269 1.00 0.00 H new ATOM 320 N LYS A 20 -4.023 -14.322 -20.659 1.00 0.00 N ATOM 321 CA LYS A 20 -3.596 -14.926 -21.916 1.00 0.00 C ATOM 322 C LYS A 20 -4.177 -16.327 -22.071 1.00 0.00 C ATOM 323 O LYS A 20 -3.893 -17.024 -23.046 1.00 0.00 O ATOM 324 CB LYS A 20 -2.068 -14.985 -21.984 1.00 0.00 C ATOM 325 CG LYS A 20 -1.414 -15.359 -20.665 1.00 0.00 C ATOM 326 CD LYS A 20 -1.030 -14.126 -19.864 1.00 0.00 C ATOM 327 CE LYS A 20 -1.070 -14.398 -18.368 1.00 0.00 C ATOM 328 NZ LYS A 20 -1.083 -13.137 -17.576 1.00 0.00 N ATOM 0 H LYS A 20 -3.338 -14.389 -19.906 1.00 0.00 H new ATOM 0 HA LYS A 20 -3.966 -14.306 -22.733 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.774 -15.709 -22.744 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.689 -14.015 -22.305 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -2.097 -15.975 -20.081 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.526 -15.961 -20.856 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.029 -13.803 -20.149 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.710 -13.308 -20.104 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -1.956 -14.986 -18.129 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.204 -14.996 -18.084 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.110 -13.364 -16.562 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.225 -12.587 -17.785 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -1.923 -12.577 -17.828 1.00 0.00 H new ATOM 342 N LYS A 21 -4.994 -16.735 -21.106 1.00 0.00 N ATOM 343 CA LYS A 21 -5.618 -18.052 -21.136 1.00 0.00 C ATOM 344 C LYS A 21 -6.794 -18.075 -22.107 1.00 0.00 C ATOM 345 O LYS A 21 -6.754 -18.758 -23.131 1.00 0.00 O ATOM 346 CB LYS A 21 -6.092 -18.447 -19.735 1.00 0.00 C ATOM 347 CG LYS A 21 -4.987 -19.002 -18.853 1.00 0.00 C ATOM 348 CD LYS A 21 -5.540 -19.562 -17.553 1.00 0.00 C ATOM 349 CE LYS A 21 -6.242 -20.893 -17.774 1.00 0.00 C ATOM 350 NZ LYS A 21 -6.841 -21.419 -16.516 1.00 0.00 N ATOM 0 H LYS A 21 -5.240 -16.171 -20.292 1.00 0.00 H new ATOM 0 HA LYS A 21 -4.873 -18.771 -21.477 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -6.530 -17.575 -19.249 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -6.883 -19.192 -19.825 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -4.451 -19.785 -19.389 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -4.265 -18.215 -18.634 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -4.728 -19.692 -16.837 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -6.239 -18.849 -17.116 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -7.023 -20.772 -18.525 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -5.530 -21.618 -18.168 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -7.310 -22.327 -16.708 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -6.093 -21.559 -15.807 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -7.539 -20.739 -16.153 1.00 0.00 H new ATOM 364 N LYS A 22 -7.840 -17.322 -21.781 1.00 0.00 N ATOM 365 CA LYS A 22 -9.026 -17.253 -22.625 1.00 0.00 C ATOM 366 C LYS A 22 -8.813 -16.286 -23.785 1.00 0.00 C ATOM 367 O LYS A 22 -9.715 -16.063 -24.592 1.00 0.00 O ATOM 368 CB LYS A 22 -10.240 -16.818 -21.801 1.00 0.00 C ATOM 369 CG LYS A 22 -10.069 -15.463 -21.136 1.00 0.00 C ATOM 370 CD LYS A 22 -10.713 -14.356 -21.955 1.00 0.00 C ATOM 371 CE LYS A 22 -12.231 -14.434 -21.902 1.00 0.00 C ATOM 372 NZ LYS A 22 -12.788 -13.646 -20.768 1.00 0.00 N ATOM 0 H LYS A 22 -7.890 -16.751 -20.937 1.00 0.00 H new ATOM 0 HA LYS A 22 -9.209 -18.247 -23.033 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -11.116 -16.788 -22.449 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -10.436 -17.568 -21.034 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -10.513 -15.486 -20.141 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -9.008 -15.251 -21.007 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -10.384 -13.387 -21.580 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -10.380 -14.427 -22.990 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -12.646 -14.065 -22.840 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -12.538 -15.475 -21.806 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -13.821 -13.766 -20.736 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -12.373 -13.981 -19.875 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -12.560 -12.640 -20.900 1.00 0.00 H new ATOM 386 N GLN A 23 -7.615 -15.716 -23.862 1.00 0.00 N ATOM 387 CA GLN A 23 -7.285 -14.773 -24.924 1.00 0.00 C ATOM 388 C GLN A 23 -7.431 -15.425 -26.295 1.00 0.00 C ATOM 389 O GLN A 23 -7.872 -14.788 -27.251 1.00 0.00 O ATOM 390 CB GLN A 23 -5.859 -14.249 -24.744 1.00 0.00 C ATOM 391 CG GLN A 23 -4.787 -15.254 -25.134 1.00 0.00 C ATOM 392 CD GLN A 23 -4.458 -15.213 -26.613 1.00 0.00 C ATOM 393 OE1 GLN A 23 -4.467 -16.240 -27.292 1.00 0.00 O ATOM 394 NE2 GLN A 23 -4.166 -14.022 -27.122 1.00 0.00 N ATOM 0 H GLN A 23 -6.857 -15.891 -23.202 1.00 0.00 H new ATOM 0 HA GLN A 23 -7.982 -13.937 -24.864 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -5.734 -13.347 -25.343 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -5.715 -13.963 -23.702 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -3.882 -15.056 -24.559 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -5.121 -16.257 -24.868 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -4.170 -13.196 -26.523 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -3.937 -13.933 -28.112 1.00 0.00 H new ATOM 403 N GLU A 24 -7.056 -16.697 -26.383 1.00 0.00 N ATOM 404 CA GLU A 24 -7.145 -17.434 -27.638 1.00 0.00 C ATOM 405 C GLU A 24 -8.595 -17.776 -27.967 1.00 0.00 C ATOM 406 O GLU A 24 -8.894 -18.274 -29.052 1.00 0.00 O ATOM 407 CB GLU A 24 -6.311 -18.715 -27.563 1.00 0.00 C ATOM 408 CG GLU A 24 -6.934 -19.797 -26.697 1.00 0.00 C ATOM 409 CD GLU A 24 -6.043 -21.015 -26.554 1.00 0.00 C ATOM 410 OE1 GLU A 24 -4.988 -20.905 -25.896 1.00 0.00 O ATOM 411 OE2 GLU A 24 -6.401 -22.079 -27.101 1.00 0.00 O ATOM 0 H GLU A 24 -6.688 -17.238 -25.601 1.00 0.00 H new ATOM 0 HA GLU A 24 -6.751 -16.799 -28.431 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -6.168 -19.105 -28.571 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -5.323 -18.473 -27.172 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -7.146 -19.389 -25.709 1.00 0.00 H new ATOM 0 HG3 GLU A 24 -7.888 -20.098 -27.129 1.00 0.00 H new ATOM 418 N GLN A 25 -9.490 -17.506 -27.022 1.00 0.00 N ATOM 419 CA GLN A 25 -10.908 -17.787 -27.211 1.00 0.00 C ATOM 420 C GLN A 25 -11.573 -16.694 -28.041 1.00 0.00 C ATOM 421 O GLN A 25 -11.133 -15.544 -28.066 1.00 0.00 O ATOM 422 CB GLN A 25 -11.609 -17.913 -25.858 1.00 0.00 C ATOM 423 CG GLN A 25 -10.904 -18.853 -24.893 1.00 0.00 C ATOM 424 CD GLN A 25 -11.054 -20.310 -25.282 1.00 0.00 C ATOM 425 OE1 GLN A 25 -11.798 -20.645 -26.205 1.00 0.00 O ATOM 426 NE2 GLN A 25 -10.347 -21.187 -24.579 1.00 0.00 N ATOM 0 H GLN A 25 -9.258 -17.093 -26.118 1.00 0.00 H new ATOM 0 HA GLN A 25 -10.997 -18.731 -27.748 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -11.682 -16.925 -25.402 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -12.628 -18.266 -26.017 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -9.845 -18.599 -24.853 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -11.305 -18.706 -23.890 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -9.743 -20.866 -23.822 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -10.408 -22.182 -24.796 1.00 0.00 H new ATOM 435 N PRO A 26 -12.660 -17.058 -28.738 1.00 0.00 N ATOM 436 CA PRO A 26 -13.409 -16.123 -29.583 1.00 0.00 C ATOM 437 C PRO A 26 -14.163 -15.080 -28.765 1.00 0.00 C ATOM 438 O PRO A 26 -14.222 -15.164 -27.538 1.00 0.00 O ATOM 439 CB PRO A 26 -14.391 -17.028 -30.330 1.00 0.00 C ATOM 440 CG PRO A 26 -14.563 -18.214 -29.444 1.00 0.00 C ATOM 441 CD PRO A 26 -13.241 -18.411 -28.756 1.00 0.00 C ATOM 0 HA PRO A 26 -12.753 -15.551 -30.239 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -15.341 -16.523 -30.504 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -14.000 -17.316 -31.306 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -15.359 -18.047 -28.719 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -14.838 -19.096 -30.022 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -13.368 -18.807 -27.748 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -12.607 -19.113 -29.297 1.00 0.00 H new TER 449 PRO A 26