USER MOD reduce.3.24.130724 H: found=0, std=0, add=221, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 222 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 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= -0.013 K(o=-0.013,f=-0.68) 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+ -178:sc= 0 (180deg=-0.0058) USER MOD Single : A 16 GLN : amide:sc= -0.423 X(o=-0.42,f=-0.15) USER MOD Single : A 17 MET CE :methyl -120:sc= -0.0834 (180deg=-0.535) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ -165:sc= -0.0202 (180deg=-0.265) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= -10.4! C(o=-10!,f=-16!) USER MOD Single : A 25 SER OG : rot -77:sc= 0.284 USER MOD Single : A 28 ASN : amide:sc= -2.96! C(o=-3!,f=-6.3!) USER MOD ----------------------------------------------------------------- ATOM 42 N ALA A 4 -16.540 3.510 0.140 1.00 0.00 N ATOM 43 CA ALA A 4 -15.437 4.412 0.445 1.00 0.00 C ATOM 44 C ALA A 4 -14.422 3.746 1.367 1.00 0.00 C ATOM 45 O ALA A 4 -13.213 3.877 1.174 1.00 0.00 O ATOM 46 CB ALA A 4 -15.963 5.694 1.073 1.00 0.00 C ATOM 0 HA ALA A 4 -14.932 4.658 -0.489 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -15.129 6.359 1.296 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -16.644 6.186 0.379 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -16.494 5.456 1.995 1.00 0.00 H new ATOM 52 N VAL A 5 -14.921 3.032 2.371 1.00 0.00 N ATOM 53 CA VAL A 5 -14.056 2.345 3.324 1.00 0.00 C ATOM 54 C VAL A 5 -13.219 1.275 2.633 1.00 0.00 C ATOM 55 O VAL A 5 -12.037 1.106 2.934 1.00 0.00 O ATOM 56 CB VAL A 5 -14.874 1.693 4.454 1.00 0.00 C ATOM 57 CG1 VAL A 5 -15.890 0.716 3.882 1.00 0.00 C ATOM 58 CG2 VAL A 5 -13.953 0.997 5.445 1.00 0.00 C ATOM 0 H VAL A 5 -15.919 2.914 2.546 1.00 0.00 H new ATOM 0 HA VAL A 5 -13.395 3.098 3.753 1.00 0.00 H new ATOM 0 HB VAL A 5 -15.416 2.476 4.985 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -16.459 0.265 4.695 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -16.569 1.247 3.215 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -15.371 -0.065 3.326 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -14.548 0.542 6.237 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -13.382 0.224 4.930 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -13.268 1.726 5.879 1.00 0.00 H new ATOM 68 N PHE A 6 -13.840 0.553 1.706 1.00 0.00 N ATOM 69 CA PHE A 6 -13.152 -0.502 0.972 1.00 0.00 C ATOM 70 C PHE A 6 -11.965 0.060 0.194 1.00 0.00 C ATOM 71 O PHE A 6 -10.835 -0.407 0.339 1.00 0.00 O ATOM 72 CB PHE A 6 -14.119 -1.200 0.013 1.00 0.00 C ATOM 73 CG PHE A 6 -15.066 -2.143 0.698 1.00 0.00 C ATOM 74 CD1 PHE A 6 -14.683 -3.444 0.984 1.00 0.00 C ATOM 75 CD2 PHE A 6 -16.339 -1.729 1.057 1.00 0.00 C ATOM 76 CE1 PHE A 6 -15.553 -4.314 1.614 1.00 0.00 C ATOM 77 CE2 PHE A 6 -17.212 -2.595 1.687 1.00 0.00 C ATOM 78 CZ PHE A 6 -16.818 -3.889 1.967 1.00 0.00 C ATOM 0 H PHE A 6 -14.818 0.679 1.446 1.00 0.00 H new ATOM 0 HA PHE A 6 -12.779 -1.228 1.695 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -14.695 -0.445 -0.523 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -13.545 -1.751 -0.732 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -13.694 -3.782 0.712 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -16.652 -0.718 0.842 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -15.243 -5.326 1.830 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -18.202 -2.260 1.960 1.00 0.00 H new ATOM 0 HZ PHE A 6 -17.498 -4.567 2.461 1.00 0.00 H new ATOM 88 N THR A 7 -12.230 1.067 -0.632 1.00 0.00 N ATOM 89 CA THR A 7 -11.186 1.692 -1.434 1.00 0.00 C ATOM 90 C THR A 7 -10.196 2.448 -0.555 1.00 0.00 C ATOM 91 O THR A 7 -8.992 2.441 -0.812 1.00 0.00 O ATOM 92 CB THR A 7 -11.780 2.664 -2.471 1.00 0.00 C ATOM 93 OG1 THR A 7 -10.744 3.168 -3.321 1.00 0.00 O ATOM 94 CG2 THR A 7 -12.487 3.823 -1.784 1.00 0.00 C ATOM 0 H THR A 7 -13.159 1.467 -0.763 1.00 0.00 H new ATOM 0 HA THR A 7 -10.665 0.889 -1.956 1.00 0.00 H new ATOM 0 HB THR A 7 -12.508 2.118 -3.071 1.00 0.00 H new ATOM 0 HG1 THR A 7 -11.131 3.784 -3.978 1.00 0.00 H new ATOM 0 HG21 THR A 7 -12.898 4.496 -2.537 1.00 0.00 H new ATOM 0 HG22 THR A 7 -13.294 3.439 -1.161 1.00 0.00 H new ATOM 0 HG23 THR A 7 -11.775 4.366 -1.162 1.00 0.00 H new ATOM 102 N ASP A 8 -10.711 3.099 0.482 1.00 0.00 N ATOM 103 CA ASP A 8 -9.871 3.858 1.401 1.00 0.00 C ATOM 104 C ASP A 8 -8.808 2.964 2.032 1.00 0.00 C ATOM 105 O ASP A 8 -7.634 3.325 2.090 1.00 0.00 O ATOM 106 CB ASP A 8 -10.726 4.503 2.493 1.00 0.00 C ATOM 107 CG ASP A 8 -9.960 4.704 3.786 1.00 0.00 C ATOM 108 OD1 ASP A 8 -8.846 5.266 3.734 1.00 0.00 O ATOM 109 OD2 ASP A 8 -10.475 4.300 4.849 1.00 0.00 O ATOM 0 H ASP A 8 -11.706 3.116 0.707 1.00 0.00 H new ATOM 0 HA ASP A 8 -9.370 4.641 0.832 1.00 0.00 H new ATOM 0 HB2 ASP A 8 -11.095 5.466 2.140 1.00 0.00 H new ATOM 0 HB3 ASP A 8 -11.598 3.878 2.684 1.00 0.00 H new ATOM 114 N ASN A 9 -9.230 1.796 2.505 1.00 0.00 N ATOM 115 CA ASN A 9 -8.315 0.850 3.133 1.00 0.00 C ATOM 116 C ASN A 9 -7.263 0.368 2.139 1.00 0.00 C ATOM 117 O ASN A 9 -6.152 0.003 2.523 1.00 0.00 O ATOM 118 CB ASN A 9 -9.089 -0.345 3.694 1.00 0.00 C ATOM 119 CG ASN A 9 -8.257 -1.173 4.654 1.00 0.00 C ATOM 120 OD1 ASN A 9 -7.302 -1.838 4.251 1.00 0.00 O ATOM 121 ND2 ASN A 9 -8.617 -1.138 5.931 1.00 0.00 N ATOM 0 H ASN A 9 -10.200 1.482 2.465 1.00 0.00 H new ATOM 0 HA ASN A 9 -7.808 1.362 3.951 1.00 0.00 H new ATOM 0 HB2 ASN A 9 -9.982 0.012 4.207 1.00 0.00 H new ATOM 0 HB3 ASN A 9 -9.425 -0.976 2.871 1.00 0.00 H new ATOM 0 HD21 ASN A 9 -8.095 -1.676 6.623 1.00 0.00 H new ATOM 0 HD22 ASN A 9 -9.415 -0.573 6.221 1.00 0.00 H new ATOM 128 N TYR A 10 -7.622 0.370 0.860 1.00 0.00 N ATOM 129 CA TYR A 10 -6.710 -0.069 -0.190 1.00 0.00 C ATOM 130 C TYR A 10 -5.511 0.867 -0.297 1.00 0.00 C ATOM 131 O TYR A 10 -4.395 0.437 -0.594 1.00 0.00 O ATOM 132 CB TYR A 10 -7.440 -0.136 -1.533 1.00 0.00 C ATOM 133 CG TYR A 10 -8.624 -1.076 -1.533 1.00 0.00 C ATOM 134 CD1 TYR A 10 -8.824 -1.972 -0.490 1.00 0.00 C ATOM 135 CD2 TYR A 10 -9.542 -1.069 -2.575 1.00 0.00 C ATOM 136 CE1 TYR A 10 -9.904 -2.834 -0.485 1.00 0.00 C ATOM 137 CE2 TYR A 10 -10.626 -1.926 -2.578 1.00 0.00 C ATOM 138 CZ TYR A 10 -10.802 -2.806 -1.532 1.00 0.00 C ATOM 139 OH TYR A 10 -11.880 -3.662 -1.532 1.00 0.00 O ATOM 0 H TYR A 10 -8.537 0.671 0.525 1.00 0.00 H new ATOM 0 HA TYR A 10 -6.349 -1.064 0.070 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -7.781 0.864 -1.802 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -6.737 -0.451 -2.304 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -8.123 -1.995 0.331 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -9.406 -0.382 -3.397 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -10.044 -3.525 0.333 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -11.331 -1.906 -3.396 1.00 0.00 H new ATOM 0 HH TYR A 10 -12.415 -3.514 -2.339 1.00 0.00 H new ATOM 149 N THR A 11 -5.747 2.152 -0.051 1.00 0.00 N ATOM 150 CA THR A 11 -4.688 3.151 -0.119 1.00 0.00 C ATOM 151 C THR A 11 -3.644 2.920 0.967 1.00 0.00 C ATOM 152 O THR A 11 -2.442 2.995 0.711 1.00 0.00 O ATOM 153 CB THR A 11 -5.252 4.578 0.022 1.00 0.00 C ATOM 154 OG1 THR A 11 -6.314 4.780 -0.917 1.00 0.00 O ATOM 155 CG2 THR A 11 -4.163 5.615 -0.205 1.00 0.00 C ATOM 0 H THR A 11 -6.663 2.525 0.197 1.00 0.00 H new ATOM 0 HA THR A 11 -4.219 3.049 -1.098 1.00 0.00 H new ATOM 0 HB THR A 11 -5.637 4.695 1.035 1.00 0.00 H new ATOM 0 HG1 THR A 11 -6.668 5.689 -0.820 1.00 0.00 H new ATOM 0 HG21 THR A 11 -4.585 6.615 -0.100 1.00 0.00 H new ATOM 0 HG22 THR A 11 -3.370 5.477 0.530 1.00 0.00 H new ATOM 0 HG23 THR A 11 -3.752 5.498 -1.208 1.00 0.00 H new ATOM 163 N ARG A 12 -4.110 2.638 2.179 1.00 0.00 N ATOM 164 CA ARG A 12 -3.215 2.397 3.305 1.00 0.00 C ATOM 165 C ARG A 12 -2.532 1.039 3.174 1.00 0.00 C ATOM 166 O ARG A 12 -1.327 0.914 3.395 1.00 0.00 O ATOM 167 CB ARG A 12 -3.988 2.466 4.623 1.00 0.00 C ATOM 168 CG ARG A 12 -5.183 1.527 4.678 1.00 0.00 C ATOM 169 CD ARG A 12 -5.973 1.706 5.965 1.00 0.00 C ATOM 170 NE ARG A 12 -5.495 0.825 7.027 1.00 0.00 N ATOM 171 CZ ARG A 12 -4.485 1.128 7.834 1.00 0.00 C ATOM 172 NH1 ARG A 12 -3.849 2.284 7.700 1.00 0.00 N ATOM 173 NH2 ARG A 12 -4.108 0.274 8.777 1.00 0.00 N ATOM 0 H ARG A 12 -5.102 2.571 2.407 1.00 0.00 H new ATOM 0 HA ARG A 12 -2.449 3.172 3.301 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -3.312 2.228 5.444 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -4.332 3.488 4.779 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -5.832 1.712 3.822 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -4.840 0.495 4.601 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -5.900 2.743 6.294 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -7.027 1.505 5.774 1.00 0.00 H new ATOM 0 HE ARG A 12 -5.963 -0.072 7.156 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -4.135 2.943 6.976 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -3.073 2.514 8.321 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -4.594 -0.616 8.883 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -3.332 0.508 9.396 1.00 0.00 H new ATOM 187 N LEU A 13 -3.309 0.023 2.813 1.00 0.00 N ATOM 188 CA LEU A 13 -2.780 -1.326 2.653 1.00 0.00 C ATOM 189 C LEU A 13 -1.671 -1.356 1.606 1.00 0.00 C ATOM 190 O LEU A 13 -0.655 -2.029 1.782 1.00 0.00 O ATOM 191 CB LEU A 13 -3.898 -2.290 2.255 1.00 0.00 C ATOM 192 CG LEU A 13 -3.472 -3.730 1.964 1.00 0.00 C ATOM 193 CD1 LEU A 13 -3.481 -4.557 3.240 1.00 0.00 C ATOM 194 CD2 LEU A 13 -4.382 -4.354 0.916 1.00 0.00 C ATOM 0 H LEU A 13 -4.308 0.109 2.626 1.00 0.00 H new ATOM 0 HA LEU A 13 -2.361 -1.640 3.609 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -4.638 -2.306 3.055 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -4.394 -1.893 1.369 1.00 0.00 H new ATOM 0 HG LEU A 13 -2.455 -3.716 1.571 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -3.175 -5.578 3.014 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.788 -4.122 3.960 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -4.486 -4.564 3.662 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -4.064 -5.378 0.722 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -5.409 -4.356 1.281 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -4.325 -3.775 -0.006 1.00 0.00 H new ATOM 206 N ARG A 14 -1.872 -0.620 0.518 1.00 0.00 N ATOM 207 CA ARG A 14 -0.889 -0.561 -0.557 1.00 0.00 C ATOM 208 C ARG A 14 0.450 -0.041 -0.042 1.00 0.00 C ATOM 209 O ARG A 14 1.511 -0.497 -0.468 1.00 0.00 O ATOM 210 CB ARG A 14 -1.394 0.335 -1.690 1.00 0.00 C ATOM 211 CG ARG A 14 -0.876 -0.068 -3.061 1.00 0.00 C ATOM 212 CD ARG A 14 -0.861 1.112 -4.020 1.00 0.00 C ATOM 213 NE ARG A 14 -0.038 0.851 -5.197 1.00 0.00 N ATOM 214 CZ ARG A 14 0.434 1.807 -5.991 1.00 0.00 C ATOM 215 NH1 ARG A 14 0.165 3.079 -5.734 1.00 0.00 N ATOM 216 NH2 ARG A 14 1.177 1.490 -7.043 1.00 0.00 N ATOM 0 H ARG A 14 -2.707 -0.056 0.358 1.00 0.00 H new ATOM 0 HA ARG A 14 -0.744 -1.572 -0.939 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -2.484 0.313 -1.702 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -1.098 1.364 -1.487 1.00 0.00 H new ATOM 0 HG2 ARG A 14 0.131 -0.474 -2.966 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -1.502 -0.862 -3.469 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -1.880 1.337 -4.333 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -0.484 1.994 -3.503 1.00 0.00 H new ATOM 0 HE ARG A 14 0.187 -0.118 -5.423 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -0.405 3.326 -4.925 1.00 0.00 H new ATOM 0 HH12 ARG A 14 0.528 3.811 -6.345 1.00 0.00 H new ATOM 0 HH21 ARG A 14 1.387 0.512 -7.243 1.00 0.00 H new ATOM 0 HH22 ARG A 14 1.539 2.224 -7.652 1.00 0.00 H new ATOM 230 N LYS A 15 0.392 0.915 0.879 1.00 0.00 N ATOM 231 CA LYS A 15 1.599 1.497 1.454 1.00 0.00 C ATOM 232 C LYS A 15 2.460 0.424 2.113 1.00 0.00 C ATOM 233 O LYS A 15 3.676 0.393 1.930 1.00 0.00 O ATOM 234 CB LYS A 15 1.232 2.573 2.479 1.00 0.00 C ATOM 235 CG LYS A 15 2.412 3.424 2.917 1.00 0.00 C ATOM 236 CD LYS A 15 2.751 4.482 1.881 1.00 0.00 C ATOM 237 CE LYS A 15 4.141 5.057 2.105 1.00 0.00 C ATOM 238 NZ LYS A 15 4.246 5.761 3.412 1.00 0.00 N ATOM 0 H LYS A 15 -0.478 1.303 1.243 1.00 0.00 H new ATOM 0 HA LYS A 15 2.173 1.953 0.647 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.465 3.221 2.054 1.00 0.00 H new ATOM 0 HB3 LYS A 15 0.795 2.094 3.355 1.00 0.00 H new ATOM 0 HG2 LYS A 15 2.182 3.905 3.868 1.00 0.00 H new ATOM 0 HG3 LYS A 15 3.280 2.786 3.084 1.00 0.00 H new ATOM 0 HD2 LYS A 15 2.693 4.047 0.883 1.00 0.00 H new ATOM 0 HD3 LYS A 15 2.013 5.284 1.923 1.00 0.00 H new ATOM 0 HE2 LYS A 15 4.877 4.254 2.065 1.00 0.00 H new ATOM 0 HE3 LYS A 15 4.381 5.750 1.299 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 5.198 6.168 3.512 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 3.538 6.522 3.454 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 4.075 5.086 4.185 1.00 0.00 H new ATOM 252 N GLN A 16 1.820 -0.454 2.879 1.00 0.00 N ATOM 253 CA GLN A 16 2.528 -1.528 3.564 1.00 0.00 C ATOM 254 C GLN A 16 3.252 -2.426 2.566 1.00 0.00 C ATOM 255 O GLN A 16 4.418 -2.770 2.758 1.00 0.00 O ATOM 256 CB GLN A 16 1.553 -2.358 4.401 1.00 0.00 C ATOM 257 CG GLN A 16 1.323 -1.803 5.797 1.00 0.00 C ATOM 258 CD GLN A 16 2.545 -1.934 6.685 1.00 0.00 C ATOM 259 OE1 GLN A 16 2.761 -2.969 7.315 1.00 0.00 O ATOM 260 NE2 GLN A 16 3.353 -0.881 6.740 1.00 0.00 N ATOM 0 H GLN A 16 0.813 -0.442 3.040 1.00 0.00 H new ATOM 0 HA GLN A 16 3.269 -1.077 4.224 1.00 0.00 H new ATOM 0 HB2 GLN A 16 0.597 -2.415 3.880 1.00 0.00 H new ATOM 0 HB3 GLN A 16 1.933 -3.376 4.482 1.00 0.00 H new ATOM 0 HG2 GLN A 16 1.042 -0.752 5.725 1.00 0.00 H new ATOM 0 HG3 GLN A 16 0.485 -2.326 6.258 1.00 0.00 H new ATOM 0 HE21 GLN A 16 3.136 -0.043 6.201 1.00 0.00 H new ATOM 0 HE22 GLN A 16 4.191 -0.911 7.321 1.00 0.00 H new ATOM 269 N MET A 17 2.553 -2.802 1.500 1.00 0.00 N ATOM 270 CA MET A 17 3.130 -3.660 0.472 1.00 0.00 C ATOM 271 C MET A 17 4.202 -2.915 -0.318 1.00 0.00 C ATOM 272 O MET A 17 5.218 -3.494 -0.701 1.00 0.00 O ATOM 273 CB MET A 17 2.038 -4.162 -0.476 1.00 0.00 C ATOM 274 CG MET A 17 0.906 -4.887 0.232 1.00 0.00 C ATOM 275 SD MET A 17 0.000 -5.998 -0.862 1.00 0.00 S ATOM 276 CE MET A 17 1.223 -7.278 -1.133 1.00 0.00 C ATOM 0 H MET A 17 1.587 -2.526 1.326 1.00 0.00 H new ATOM 0 HA MET A 17 3.594 -4.514 0.965 1.00 0.00 H new ATOM 0 HB2 MET A 17 1.628 -3.315 -1.026 1.00 0.00 H new ATOM 0 HB3 MET A 17 2.485 -4.832 -1.210 1.00 0.00 H new ATOM 0 HG2 MET A 17 1.312 -5.457 1.068 1.00 0.00 H new ATOM 0 HG3 MET A 17 0.217 -4.154 0.651 1.00 0.00 H new ATOM 0 HE1 MET A 17 1.450 -7.345 -2.197 1.00 0.00 H new ATOM 0 HE2 MET A 17 2.132 -7.035 -0.583 1.00 0.00 H new ATOM 0 HE3 MET A 17 0.833 -8.234 -0.784 1.00 0.00 H new ATOM 286 N ALA A 18 3.968 -1.629 -0.558 1.00 0.00 N ATOM 287 CA ALA A 18 4.914 -0.806 -1.300 1.00 0.00 C ATOM 288 C ALA A 18 6.146 -0.492 -0.458 1.00 0.00 C ATOM 289 O ALA A 18 7.229 -0.250 -0.991 1.00 0.00 O ATOM 290 CB ALA A 18 4.246 0.481 -1.761 1.00 0.00 C ATOM 0 H ALA A 18 3.131 -1.135 -0.249 1.00 0.00 H new ATOM 0 HA ALA A 18 5.238 -1.368 -2.176 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.965 1.086 -2.314 1.00 0.00 H new ATOM 0 HB2 ALA A 18 3.401 0.241 -2.406 1.00 0.00 H new ATOM 0 HB3 ALA A 18 3.893 1.039 -0.894 1.00 0.00 H new ATOM 296 N VAL A 19 5.974 -0.497 0.860 1.00 0.00 N ATOM 297 CA VAL A 19 7.073 -0.212 1.776 1.00 0.00 C ATOM 298 C VAL A 19 8.189 -1.240 1.630 1.00 0.00 C ATOM 299 O VAL A 19 9.364 -0.887 1.529 1.00 0.00 O ATOM 300 CB VAL A 19 6.593 -0.195 3.239 1.00 0.00 C ATOM 301 CG1 VAL A 19 7.699 -0.670 4.169 1.00 0.00 C ATOM 302 CG2 VAL A 19 6.119 1.197 3.628 1.00 0.00 C ATOM 0 H VAL A 19 5.084 -0.695 1.318 1.00 0.00 H new ATOM 0 HA VAL A 19 7.456 0.775 1.516 1.00 0.00 H new ATOM 0 HB VAL A 19 5.751 -0.880 3.335 1.00 0.00 H new ATOM 0 HG11 VAL A 19 7.342 -0.651 5.199 1.00 0.00 H new ATOM 0 HG12 VAL A 19 7.986 -1.687 3.903 1.00 0.00 H new ATOM 0 HG13 VAL A 19 8.563 -0.012 4.073 1.00 0.00 H new ATOM 0 HG21 VAL A 19 5.783 1.190 4.665 1.00 0.00 H new ATOM 0 HG22 VAL A 19 6.940 1.905 3.517 1.00 0.00 H new ATOM 0 HG23 VAL A 19 5.293 1.494 2.981 1.00 0.00 H new ATOM 312 N LYS A 20 7.815 -2.515 1.619 1.00 0.00 N ATOM 313 CA LYS A 20 8.783 -3.596 1.483 1.00 0.00 C ATOM 314 C LYS A 20 9.608 -3.432 0.211 1.00 0.00 C ATOM 315 O LYS A 20 10.831 -3.569 0.229 1.00 0.00 O ATOM 316 CB LYS A 20 8.069 -4.950 1.470 1.00 0.00 C ATOM 317 CG LYS A 20 7.906 -5.565 2.849 1.00 0.00 C ATOM 318 CD LYS A 20 6.644 -6.407 2.938 1.00 0.00 C ATOM 319 CE LYS A 20 5.393 -5.551 2.812 1.00 0.00 C ATOM 320 NZ LYS A 20 4.248 -6.129 3.568 1.00 0.00 N ATOM 0 H LYS A 20 6.847 -2.825 1.703 1.00 0.00 H new ATOM 0 HA LYS A 20 9.457 -3.556 2.339 1.00 0.00 H new ATOM 0 HB2 LYS A 20 7.085 -4.828 1.017 1.00 0.00 H new ATOM 0 HB3 LYS A 20 8.628 -5.640 0.837 1.00 0.00 H new ATOM 0 HG2 LYS A 20 8.774 -6.183 3.078 1.00 0.00 H new ATOM 0 HG3 LYS A 20 7.871 -4.775 3.599 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.652 -7.160 2.150 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.627 -6.940 3.889 1.00 0.00 H new ATOM 0 HE2 LYS A 20 5.602 -4.547 3.180 1.00 0.00 H new ATOM 0 HE3 LYS A 20 5.123 -5.455 1.760 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.415 -5.517 3.457 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.032 -7.077 3.200 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.496 -6.197 4.576 1.00 0.00 H new ATOM 334 N LYS A 21 8.931 -3.136 -0.894 1.00 0.00 N ATOM 335 CA LYS A 21 9.600 -2.950 -2.175 1.00 0.00 C ATOM 336 C LYS A 21 10.602 -1.802 -2.104 1.00 0.00 C ATOM 337 O LYS A 21 11.705 -1.894 -2.643 1.00 0.00 O ATOM 338 CB LYS A 21 8.572 -2.676 -3.276 1.00 0.00 C ATOM 339 CG LYS A 21 9.193 -2.420 -4.638 1.00 0.00 C ATOM 340 CD LYS A 21 9.414 -3.715 -5.402 1.00 0.00 C ATOM 341 CE LYS A 21 9.925 -3.451 -6.810 1.00 0.00 C ATOM 342 NZ LYS A 21 8.919 -2.731 -7.640 1.00 0.00 N ATOM 0 H LYS A 21 7.918 -3.020 -0.927 1.00 0.00 H new ATOM 0 HA LYS A 21 10.140 -3.867 -2.411 1.00 0.00 H new ATOM 0 HB2 LYS A 21 7.895 -3.527 -3.349 1.00 0.00 H new ATOM 0 HB3 LYS A 21 7.970 -1.813 -2.993 1.00 0.00 H new ATOM 0 HG2 LYS A 21 8.545 -1.761 -5.216 1.00 0.00 H new ATOM 0 HG3 LYS A 21 10.144 -1.903 -4.514 1.00 0.00 H new ATOM 0 HD2 LYS A 21 10.129 -4.338 -4.865 1.00 0.00 H new ATOM 0 HD3 LYS A 21 8.479 -4.273 -5.452 1.00 0.00 H new ATOM 0 HE2 LYS A 21 10.842 -2.863 -6.759 1.00 0.00 H new ATOM 0 HE3 LYS A 21 10.179 -4.397 -7.287 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 9.188 -2.792 -8.643 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 7.983 -3.165 -7.506 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 8.882 -1.732 -7.352 1.00 0.00 H new ATOM 356 N TYR A 22 10.212 -0.723 -1.435 1.00 0.00 N ATOM 357 CA TYR A 22 11.076 0.443 -1.295 1.00 0.00 C ATOM 358 C TYR A 22 12.369 0.079 -0.571 1.00 0.00 C ATOM 359 O TYR A 22 13.445 0.571 -0.912 1.00 0.00 O ATOM 360 CB TYR A 22 10.349 1.554 -0.535 1.00 0.00 C ATOM 361 CG TYR A 22 9.405 2.361 -1.399 1.00 0.00 C ATOM 362 CD1 TYR A 22 8.581 1.739 -2.329 1.00 0.00 C ATOM 363 CD2 TYR A 22 9.339 3.744 -1.286 1.00 0.00 C ATOM 364 CE1 TYR A 22 7.718 2.472 -3.121 1.00 0.00 C ATOM 365 CE2 TYR A 22 8.478 4.485 -2.073 1.00 0.00 C ATOM 366 CZ TYR A 22 7.670 3.844 -2.989 1.00 0.00 C ATOM 367 OH TYR A 22 6.812 4.578 -3.776 1.00 0.00 O ATOM 0 H TYR A 22 9.303 -0.631 -0.981 1.00 0.00 H new ATOM 0 HA TYR A 22 11.328 0.799 -2.294 1.00 0.00 H new ATOM 0 HB2 TYR A 22 9.787 1.112 0.288 1.00 0.00 H new ATOM 0 HB3 TYR A 22 11.087 2.224 -0.094 1.00 0.00 H new ATOM 0 HD1 TYR A 22 8.616 0.665 -2.435 1.00 0.00 H new ATOM 0 HD2 TYR A 22 9.971 4.249 -0.571 1.00 0.00 H new ATOM 0 HE1 TYR A 22 7.084 1.973 -3.840 1.00 0.00 H new ATOM 0 HE2 TYR A 22 8.438 5.559 -1.971 1.00 0.00 H new ATOM 0 HH TYR A 22 6.901 5.529 -3.557 1.00 0.00 H new ATOM 377 N LEU A 23 12.254 -0.786 0.431 1.00 0.00 N ATOM 378 CA LEU A 23 13.413 -1.218 1.204 1.00 0.00 C ATOM 379 C LEU A 23 14.333 -2.096 0.362 1.00 0.00 C ATOM 380 O LEU A 23 15.556 -2.008 0.463 1.00 0.00 O ATOM 381 CB LEU A 23 12.963 -1.981 2.451 1.00 0.00 C ATOM 382 CG LEU A 23 11.763 -1.398 3.198 1.00 0.00 C ATOM 383 CD1 LEU A 23 11.852 -1.715 4.682 1.00 0.00 C ATOM 384 CD2 LEU A 23 11.675 0.105 2.975 1.00 0.00 C ATOM 0 H LEU A 23 11.371 -1.202 0.727 1.00 0.00 H new ATOM 0 HA LEU A 23 13.967 -0.330 1.508 1.00 0.00 H new ATOM 0 HB2 LEU A 23 12.722 -3.003 2.160 1.00 0.00 H new ATOM 0 HB3 LEU A 23 13.804 -2.036 3.142 1.00 0.00 H new ATOM 0 HG LEU A 23 10.856 -1.857 2.804 1.00 0.00 H new ATOM 0 HD11 LEU A 23 10.989 -1.292 5.197 1.00 0.00 H new ATOM 0 HD12 LEU A 23 11.865 -2.796 4.823 1.00 0.00 H new ATOM 0 HD13 LEU A 23 12.766 -1.285 5.092 1.00 0.00 H new ATOM 0 HD21 LEU A 23 10.815 0.503 3.514 1.00 0.00 H new ATOM 0 HD22 LEU A 23 12.585 0.581 3.341 1.00 0.00 H new ATOM 0 HD23 LEU A 23 11.562 0.309 1.910 1.00 0.00 H new ATOM 396 N ASN A 24 13.736 -2.942 -0.472 1.00 0.00 N ATOM 397 CA ASN A 24 14.502 -3.835 -1.334 1.00 0.00 C ATOM 398 C ASN A 24 15.295 -3.043 -2.370 1.00 0.00 C ATOM 399 O ASN A 24 16.498 -3.246 -2.533 1.00 0.00 O ATOM 400 CB ASN A 24 13.570 -4.824 -2.035 1.00 0.00 C ATOM 401 CG ASN A 24 13.130 -4.335 -3.402 1.00 0.00 C ATOM 402 OD1 ASN A 24 11.952 -4.055 -3.623 1.00 0.00 O ATOM 403 ND2 ASN A 24 14.078 -4.231 -4.326 1.00 0.00 N ATOM 0 H ASN A 24 12.724 -3.028 -0.569 1.00 0.00 H new ATOM 0 HA ASN A 24 15.204 -4.388 -0.710 1.00 0.00 H new ATOM 0 HB2 ASN A 24 14.076 -5.783 -2.141 1.00 0.00 H new ATOM 0 HB3 ASN A 24 12.691 -4.994 -1.413 1.00 0.00 H new ATOM 0 HD21 ASN A 24 13.842 -3.908 -5.264 1.00 0.00 H new ATOM 0 HD22 ASN A 24 15.042 -4.474 -4.097 1.00 0.00 H new ATOM 410 N SER A 25 14.611 -2.141 -3.066 1.00 0.00 N ATOM 411 CA SER A 25 15.250 -1.321 -4.089 1.00 0.00 C ATOM 412 C SER A 25 16.200 -0.307 -3.458 1.00 0.00 C ATOM 413 O SER A 25 17.229 0.041 -4.038 1.00 0.00 O ATOM 414 CB SER A 25 14.194 -0.595 -4.924 1.00 0.00 C ATOM 415 OG SER A 25 13.370 0.220 -4.109 1.00 0.00 O ATOM 0 H SER A 25 13.615 -1.959 -2.941 1.00 0.00 H new ATOM 0 HA SER A 25 15.827 -1.979 -4.738 1.00 0.00 H new ATOM 0 HB2 SER A 25 14.683 0.019 -5.680 1.00 0.00 H new ATOM 0 HB3 SER A 25 13.580 -1.324 -5.453 1.00 0.00 H new ATOM 0 HG SER A 25 12.720 -0.341 -3.636 1.00 0.00 H new ATOM 421 N ILE A 26 15.846 0.162 -2.266 1.00 0.00 N ATOM 422 CA ILE A 26 16.667 1.135 -1.555 1.00 0.00 C ATOM 423 C ILE A 26 17.925 0.484 -0.989 1.00 0.00 C ATOM 424 O ILE A 26 19.043 0.880 -1.319 1.00 0.00 O ATOM 425 CB ILE A 26 15.884 1.798 -0.405 1.00 0.00 C ATOM 426 CG1 ILE A 26 14.853 2.781 -0.963 1.00 0.00 C ATOM 427 CG2 ILE A 26 16.838 2.505 0.546 1.00 0.00 C ATOM 428 CD1 ILE A 26 13.772 3.150 0.030 1.00 0.00 C ATOM 0 H ILE A 26 14.997 -0.116 -1.773 1.00 0.00 H new ATOM 0 HA ILE A 26 16.950 1.899 -2.279 1.00 0.00 H new ATOM 0 HB ILE A 26 15.356 1.023 0.151 1.00 0.00 H new ATOM 0 HG12 ILE A 26 15.365 3.688 -1.285 1.00 0.00 H new ATOM 0 HG13 ILE A 26 14.389 2.345 -1.848 1.00 0.00 H new ATOM 0 HG21 ILE A 26 16.270 2.968 1.353 1.00 0.00 H new ATOM 0 HG22 ILE A 26 17.538 1.781 0.964 1.00 0.00 H new ATOM 0 HG23 ILE A 26 17.390 3.272 0.004 1.00 0.00 H new ATOM 0 HD11 ILE A 26 13.076 3.850 -0.433 1.00 0.00 H new ATOM 0 HD12 ILE A 26 13.235 2.251 0.334 1.00 0.00 H new ATOM 0 HD13 ILE A 26 14.225 3.615 0.905 1.00 0.00 H new ATOM 440 N LEU A 27 17.734 -0.517 -0.137 1.00 0.00 N ATOM 441 CA LEU A 27 18.854 -1.225 0.474 1.00 0.00 C ATOM 442 C LEU A 27 19.714 -1.902 -0.588 1.00 0.00 C ATOM 443 O LEU A 27 20.940 -1.919 -0.490 1.00 0.00 O ATOM 444 CB LEU A 27 18.342 -2.266 1.471 1.00 0.00 C ATOM 445 CG LEU A 27 17.718 -1.716 2.754 1.00 0.00 C ATOM 446 CD1 LEU A 27 17.093 -2.838 3.568 1.00 0.00 C ATOM 447 CD2 LEU A 27 18.761 -0.975 3.579 1.00 0.00 C ATOM 0 H LEU A 27 16.815 -0.857 0.146 1.00 0.00 H new ATOM 0 HA LEU A 27 19.468 -0.496 1.003 1.00 0.00 H new ATOM 0 HB2 LEU A 27 17.601 -2.888 0.968 1.00 0.00 H new ATOM 0 HB3 LEU A 27 19.172 -2.917 1.745 1.00 0.00 H new ATOM 0 HG LEU A 27 16.932 -1.012 2.480 1.00 0.00 H new ATOM 0 HD11 LEU A 27 16.654 -2.427 4.477 1.00 0.00 H new ATOM 0 HD12 LEU A 27 16.317 -3.326 2.979 1.00 0.00 H new ATOM 0 HD13 LEU A 27 17.860 -3.566 3.832 1.00 0.00 H new ATOM 0 HD21 LEU A 27 18.299 -0.590 4.488 1.00 0.00 H new ATOM 0 HD22 LEU A 27 19.569 -1.658 3.843 1.00 0.00 H new ATOM 0 HD23 LEU A 27 19.163 -0.145 2.997 1.00 0.00 H new ATOM 459 N ASN A 28 19.063 -2.458 -1.605 1.00 0.00 N ATOM 460 CA ASN A 28 19.768 -3.135 -2.687 1.00 0.00 C ATOM 461 C ASN A 28 20.757 -2.192 -3.365 1.00 0.00 C ATOM 462 O ASN A 28 21.832 -2.608 -3.796 1.00 0.00 O ATOM 463 CB ASN A 28 18.772 -3.673 -3.715 1.00 0.00 C ATOM 464 CG ASN A 28 19.458 -4.240 -4.943 1.00 0.00 C ATOM 465 OD1 ASN A 28 20.427 -3.671 -5.445 1.00 0.00 O ATOM 466 ND2 ASN A 28 18.956 -5.367 -5.434 1.00 0.00 N ATOM 0 H ASN A 28 18.048 -2.453 -1.702 1.00 0.00 H new ATOM 0 HA ASN A 28 20.324 -3.969 -2.259 1.00 0.00 H new ATOM 0 HB2 ASN A 28 18.161 -4.448 -3.253 1.00 0.00 H new ATOM 0 HB3 ASN A 28 18.097 -2.872 -4.017 1.00 0.00 H new ATOM 0 HD21 ASN A 28 19.375 -5.795 -6.260 1.00 0.00 H new ATOM 0 HD22 ASN A 28 18.151 -5.805 -4.986 1.00 0.00 H new