USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 185 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 22 ASN : amide:sc= -0.304 X(o=-0.3,f=0.058) USER MOD Set 1.2: A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ 165:sc= -1.7 (180deg=-2.02!) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 HIS : no HD1:sc= -0.0512 X(o=-0.051,f=-0.53) USER MOD Single : A 8 SER OG : rot 6:sc= 0.0699 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -153:sc= -0.836 (180deg=-2.01!) USER MOD Single : A 14 LYS NZ :NH3+ -168:sc= -0.0141 (180deg=-0.18) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -15.978 1.308 -1.986 1.00 0.00 N ATOM 2 CA GLY A 1 -16.571 0.601 -0.853 1.00 0.00 C ATOM 3 C GLY A 1 -15.612 -0.390 -0.202 1.00 0.00 C ATOM 4 O GLY A 1 -14.480 -0.069 0.141 1.00 0.00 O ATOM 0 H1 GLY A 1 -16.729 1.768 -2.540 1.00 0.00 H new ATOM 0 H2 GLY A 1 -15.314 2.029 -1.637 1.00 0.00 H new ATOM 0 H3 GLY A 1 -15.468 0.631 -2.589 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -16.895 1.327 -0.108 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -17.461 0.070 -1.189 1.00 0.00 H new ATOM 10 N ILE A 2 -16.145 -1.618 -0.061 1.00 0.00 N ATOM 11 CA ILE A 2 -15.337 -2.665 0.549 1.00 0.00 C ATOM 12 C ILE A 2 -14.233 -3.098 -0.422 1.00 0.00 C ATOM 13 O ILE A 2 -13.088 -3.310 -0.042 1.00 0.00 O ATOM 14 CB ILE A 2 -16.234 -3.850 0.909 1.00 0.00 C ATOM 15 CG1 ILE A 2 -15.477 -4.846 1.791 1.00 0.00 C ATOM 16 CG2 ILE A 2 -16.749 -4.543 -0.353 1.00 0.00 C ATOM 17 CD1 ILE A 2 -16.397 -5.947 2.317 1.00 0.00 C ATOM 0 H ILE A 2 -17.085 -1.892 -0.348 1.00 0.00 H new ATOM 0 HA ILE A 2 -14.868 -2.288 1.458 1.00 0.00 H new ATOM 0 HB ILE A 2 -17.091 -3.471 1.467 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -14.664 -5.293 1.220 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -15.024 -4.318 2.630 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -17.385 -5.383 -0.073 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -17.325 -3.834 -0.948 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -15.905 -4.907 -0.939 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -15.823 -6.634 2.939 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -17.195 -5.501 2.910 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -16.829 -6.492 1.478 1.00 0.00 H new ATOM 29 N GLY A 3 -14.655 -3.207 -1.695 1.00 0.00 N ATOM 30 CA GLY A 3 -13.699 -3.607 -2.715 1.00 0.00 C ATOM 31 C GLY A 3 -12.664 -2.516 -2.976 1.00 0.00 C ATOM 32 O GLY A 3 -11.480 -2.775 -3.141 1.00 0.00 O ATOM 0 H GLY A 3 -15.605 -3.031 -2.021 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -13.194 -4.521 -2.402 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -14.228 -3.836 -3.640 1.00 0.00 H new ATOM 36 N LYS A 4 -13.196 -1.283 -2.999 1.00 0.00 N ATOM 37 CA LYS A 4 -12.317 -0.152 -3.236 1.00 0.00 C ATOM 38 C LYS A 4 -11.140 -0.197 -2.258 1.00 0.00 C ATOM 39 O LYS A 4 -9.992 0.038 -2.616 1.00 0.00 O ATOM 40 CB LYS A 4 -13.106 1.144 -3.065 1.00 0.00 C ATOM 41 CG LYS A 4 -12.201 2.376 -3.126 1.00 0.00 C ATOM 42 CD LYS A 4 -11.982 2.980 -1.738 1.00 0.00 C ATOM 43 CE LYS A 4 -11.158 4.267 -1.806 1.00 0.00 C ATOM 44 NZ LYS A 4 -10.988 4.887 -0.496 1.00 0.00 N ATOM 0 H LYS A 4 -14.182 -1.060 -2.863 1.00 0.00 H new ATOM 0 HA LYS A 4 -11.924 -0.197 -4.252 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -13.865 1.212 -3.844 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -13.631 1.126 -2.110 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -11.240 2.101 -3.560 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -12.646 3.123 -3.783 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -12.947 3.189 -1.276 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -11.474 2.255 -1.102 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -10.179 4.046 -2.231 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -11.646 4.973 -2.479 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -10.424 5.755 -0.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -11.920 5.123 -0.100 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -10.499 4.226 0.140 1.00 0.00 H new ATOM 58 N PHE A 5 -11.510 -0.518 -1.004 1.00 0.00 N ATOM 59 CA PHE A 5 -10.492 -0.594 0.032 1.00 0.00 C ATOM 60 C PHE A 5 -9.374 -1.561 -0.384 1.00 0.00 C ATOM 61 O PHE A 5 -8.205 -1.361 -0.076 1.00 0.00 O ATOM 62 CB PHE A 5 -11.140 -1.056 1.337 1.00 0.00 C ATOM 63 CG PHE A 5 -10.123 -1.215 2.428 1.00 0.00 C ATOM 64 CD1 PHE A 5 -9.766 -0.112 3.242 1.00 0.00 C ATOM 65 CD2 PHE A 5 -9.516 -2.474 2.662 1.00 0.00 C ATOM 66 CE1 PHE A 5 -8.817 -0.267 4.279 1.00 0.00 C ATOM 67 CE2 PHE A 5 -8.566 -2.628 3.698 1.00 0.00 C ATOM 68 CZ PHE A 5 -8.216 -1.524 4.504 1.00 0.00 C ATOM 0 H PHE A 5 -12.464 -0.719 -0.703 1.00 0.00 H new ATOM 0 HA PHE A 5 -10.049 0.391 0.177 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -11.896 -0.334 1.645 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -11.653 -2.004 1.175 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -10.221 0.852 3.070 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -9.780 -3.321 2.046 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -8.552 0.577 4.899 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -8.108 -3.591 3.872 1.00 0.00 H new ATOM 0 HZ PHE A 5 -7.488 -1.641 5.293 1.00 0.00 H new ATOM 78 N LEU A 6 -9.811 -2.615 -1.099 1.00 0.00 N ATOM 79 CA LEU A 6 -8.843 -3.607 -1.541 1.00 0.00 C ATOM 80 C LEU A 6 -7.780 -2.951 -2.427 1.00 0.00 C ATOM 81 O LEU A 6 -6.589 -3.209 -2.305 1.00 0.00 O ATOM 82 CB LEU A 6 -9.560 -4.717 -2.309 1.00 0.00 C ATOM 83 CG LEU A 6 -10.675 -5.354 -1.478 1.00 0.00 C ATOM 84 CD1 LEU A 6 -11.471 -6.349 -2.322 1.00 0.00 C ATOM 85 CD2 LEU A 6 -10.088 -6.051 -0.249 1.00 0.00 C ATOM 0 H LEU A 6 -10.780 -2.789 -1.367 1.00 0.00 H new ATOM 0 HA LEU A 6 -8.349 -4.037 -0.670 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -9.980 -4.310 -3.229 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -8.840 -5.482 -2.598 1.00 0.00 H new ATOM 0 HG LEU A 6 -11.351 -4.566 -1.144 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -12.260 -6.792 -1.714 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -11.915 -5.831 -3.172 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -10.806 -7.134 -2.682 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -10.892 -6.500 0.334 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -9.394 -6.828 -0.568 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -9.559 -5.322 0.365 1.00 0.00 H new ATOM 97 N HIS A 7 -8.294 -2.091 -3.320 1.00 0.00 N ATOM 98 CA HIS A 7 -7.388 -1.408 -4.229 1.00 0.00 C ATOM 99 C HIS A 7 -6.372 -0.589 -3.435 1.00 0.00 C ATOM 100 O HIS A 7 -5.176 -0.603 -3.706 1.00 0.00 O ATOM 101 CB HIS A 7 -8.190 -0.503 -5.162 1.00 0.00 C ATOM 102 CG HIS A 7 -7.285 0.026 -6.248 1.00 0.00 C ATOM 103 ND1 HIS A 7 -6.470 1.092 -6.098 1.00 0.00 N ATOM 104 CD2 HIS A 7 -7.126 -0.467 -7.556 1.00 0.00 C ATOM 105 CE1 HIS A 7 -5.832 1.250 -7.270 1.00 0.00 C ATOM 106 NE2 HIS A 7 -6.211 0.321 -8.166 1.00 0.00 N ATOM 0 H HIS A 7 -9.283 -1.865 -3.424 1.00 0.00 H new ATOM 0 HA HIS A 7 -6.848 -2.144 -4.825 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -9.018 -1.058 -5.602 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -8.624 0.324 -4.600 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -7.637 -1.313 -7.990 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -5.106 2.025 -7.468 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -5.873 0.228 -9.124 1.00 0.00 H new ATOM 114 N SER A 8 -6.929 0.119 -2.440 1.00 0.00 N ATOM 115 CA SER A 8 -6.067 0.946 -1.608 1.00 0.00 C ATOM 116 C SER A 8 -5.109 0.075 -0.789 1.00 0.00 C ATOM 117 O SER A 8 -3.978 0.453 -0.512 1.00 0.00 O ATOM 118 CB SER A 8 -6.927 1.808 -0.687 1.00 0.00 C ATOM 119 OG SER A 8 -7.788 1.008 0.085 1.00 0.00 O ATOM 0 H SER A 8 -7.922 0.133 -2.206 1.00 0.00 H new ATOM 0 HA SER A 8 -5.467 1.593 -2.248 1.00 0.00 H new ATOM 0 HB2 SER A 8 -6.287 2.399 -0.032 1.00 0.00 H new ATOM 0 HB3 SER A 8 -7.511 2.511 -1.280 1.00 0.00 H new ATOM 0 HG SER A 8 -7.579 0.062 -0.066 1.00 0.00 H new ATOM 125 N ALA A 9 -5.634 -1.107 -0.423 1.00 0.00 N ATOM 126 CA ALA A 9 -4.817 -2.016 0.363 1.00 0.00 C ATOM 127 C ALA A 9 -3.414 -2.118 -0.240 1.00 0.00 C ATOM 128 O ALA A 9 -2.410 -2.133 0.462 1.00 0.00 O ATOM 129 CB ALA A 9 -5.484 -3.387 0.401 1.00 0.00 C ATOM 0 H ALA A 9 -6.573 -1.435 -0.650 1.00 0.00 H new ATOM 0 HA ALA A 9 -4.724 -1.636 1.380 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.874 -4.072 0.990 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -6.471 -3.299 0.854 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -5.584 -3.771 -0.614 1.00 0.00 H new ATOM 135 N LYS A 10 -3.416 -2.190 -1.583 1.00 0.00 N ATOM 136 CA LYS A 10 -2.142 -2.299 -2.276 1.00 0.00 C ATOM 137 C LYS A 10 -1.394 -0.962 -2.234 1.00 0.00 C ATOM 138 O LYS A 10 -0.178 -0.912 -2.105 1.00 0.00 O ATOM 139 CB LYS A 10 -2.382 -2.739 -3.719 1.00 0.00 C ATOM 140 CG LYS A 10 -2.374 -4.263 -3.842 1.00 0.00 C ATOM 141 CD LYS A 10 -2.210 -4.716 -5.294 1.00 0.00 C ATOM 142 CE LYS A 10 -3.559 -4.871 -5.999 1.00 0.00 C ATOM 143 NZ LYS A 10 -3.443 -5.584 -7.266 1.00 0.00 N ATOM 0 H LYS A 10 -4.246 -2.175 -2.176 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.525 -3.046 -1.777 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -3.339 -2.349 -4.066 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.612 -2.316 -4.364 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.562 -4.672 -3.240 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -3.304 -4.665 -3.439 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -1.600 -3.992 -5.833 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -1.676 -5.666 -5.320 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -4.248 -5.406 -5.346 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -3.989 -3.885 -6.177 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -4.382 -5.664 -7.706 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -2.806 -5.062 -7.901 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -3.058 -6.535 -7.095 1.00 0.00 H new ATOM 157 N LYS A 11 -2.199 0.110 -2.353 1.00 0.00 N ATOM 158 CA LYS A 11 -1.602 1.435 -2.326 1.00 0.00 C ATOM 159 C LYS A 11 -0.784 1.607 -1.044 1.00 0.00 C ATOM 160 O LYS A 11 0.409 1.883 -1.069 1.00 0.00 O ATOM 161 CB LYS A 11 -2.700 2.493 -2.398 1.00 0.00 C ATOM 162 CG LYS A 11 -2.150 3.887 -2.096 1.00 0.00 C ATOM 163 CD LYS A 11 -1.232 4.386 -3.213 1.00 0.00 C ATOM 164 CE LYS A 11 -2.020 5.094 -4.317 1.00 0.00 C ATOM 165 NZ LYS A 11 -2.835 4.171 -5.095 1.00 0.00 N ATOM 0 H LYS A 11 -3.213 0.081 -2.463 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.940 1.553 -3.184 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.151 2.485 -3.390 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.490 2.250 -1.687 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -2.977 4.585 -1.966 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.600 3.866 -1.155 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.492 5.070 -2.798 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.685 3.544 -3.638 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.661 5.854 -3.872 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.327 5.611 -4.981 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.976 4.554 -6.052 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -2.354 3.251 -5.157 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.758 4.048 -4.632 1.00 0.00 H new ATOM 179 N PHE A 12 -1.515 1.426 0.070 1.00 0.00 N ATOM 180 CA PHE A 12 -0.866 1.564 1.362 1.00 0.00 C ATOM 181 C PHE A 12 0.407 0.720 1.398 1.00 0.00 C ATOM 182 O PHE A 12 1.498 1.200 1.685 1.00 0.00 O ATOM 183 CB PHE A 12 -1.833 1.123 2.460 1.00 0.00 C ATOM 184 CG PHE A 12 -1.643 1.932 3.708 1.00 0.00 C ATOM 185 CD1 PHE A 12 -1.705 3.346 3.660 1.00 0.00 C ATOM 186 CD2 PHE A 12 -1.406 1.290 4.947 1.00 0.00 C ATOM 187 CE1 PHE A 12 -1.533 4.108 4.838 1.00 0.00 C ATOM 188 CE2 PHE A 12 -1.234 2.052 6.125 1.00 0.00 C ATOM 189 CZ PHE A 12 -1.297 3.462 6.069 1.00 0.00 C ATOM 0 H PHE A 12 -2.508 1.195 0.095 1.00 0.00 H new ATOM 0 HA PHE A 12 -0.592 2.606 1.526 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -2.859 1.228 2.108 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.679 0.067 2.681 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -1.885 3.844 2.719 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -1.356 0.212 4.993 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -1.582 5.186 4.795 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -1.054 1.556 7.068 1.00 0.00 H new ATOM 0 HZ PHE A 12 -1.164 4.045 6.968 1.00 0.00 H new ATOM 199 N GLY A 13 0.187 -0.566 1.082 1.00 0.00 N ATOM 200 CA GLY A 13 1.311 -1.491 1.082 1.00 0.00 C ATOM 201 C GLY A 13 2.512 -0.938 0.320 1.00 0.00 C ATOM 202 O GLY A 13 3.643 -0.959 0.792 1.00 0.00 O ATOM 0 H GLY A 13 -0.718 -0.968 0.835 1.00 0.00 H new ATOM 0 HA2 GLY A 13 1.603 -1.706 2.110 1.00 0.00 H new ATOM 0 HA3 GLY A 13 1.002 -2.436 0.634 1.00 0.00 H new ATOM 206 N LYS A 14 2.191 -0.446 -0.889 1.00 0.00 N ATOM 207 CA LYS A 14 3.249 0.105 -1.718 1.00 0.00 C ATOM 208 C LYS A 14 4.105 1.068 -0.894 1.00 0.00 C ATOM 209 O LYS A 14 5.328 1.075 -0.968 1.00 0.00 O ATOM 210 CB LYS A 14 2.636 0.827 -2.916 1.00 0.00 C ATOM 211 CG LYS A 14 3.519 0.705 -4.158 1.00 0.00 C ATOM 212 CD LYS A 14 4.900 1.320 -3.933 1.00 0.00 C ATOM 213 CE LYS A 14 5.762 1.237 -5.192 1.00 0.00 C ATOM 214 NZ LYS A 14 5.974 -0.136 -5.632 1.00 0.00 N ATOM 0 H LYS A 14 1.253 -0.422 -1.290 1.00 0.00 H new ATOM 0 HA LYS A 14 3.885 -0.702 -2.081 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.651 0.411 -3.127 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.492 1.880 -2.673 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.628 -0.346 -4.425 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.033 1.199 -5.000 1.00 0.00 H new ATOM 0 HD2 LYS A 14 4.791 2.362 -3.634 1.00 0.00 H new ATOM 0 HD3 LYS A 14 5.400 0.804 -3.114 1.00 0.00 H new ATOM 0 HE2 LYS A 14 5.286 1.803 -5.993 1.00 0.00 H new ATOM 0 HE3 LYS A 14 6.727 1.707 -5.000 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 6.720 -0.157 -6.356 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 6.262 -0.720 -4.821 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 5.091 -0.512 -6.033 1.00 0.00 H new ATOM 228 N ALA A 15 3.374 1.875 -0.104 1.00 0.00 N ATOM 229 CA ALA A 15 4.062 2.844 0.732 1.00 0.00 C ATOM 230 C ALA A 15 4.861 2.128 1.825 1.00 0.00 C ATOM 231 O ALA A 15 5.964 2.524 2.179 1.00 0.00 O ATOM 232 CB ALA A 15 3.041 3.794 1.353 1.00 0.00 C ATOM 0 H ALA A 15 2.356 1.871 -0.034 1.00 0.00 H new ATOM 0 HA ALA A 15 4.758 3.418 0.121 1.00 0.00 H new ATOM 0 HB1 ALA A 15 3.556 4.522 1.981 1.00 0.00 H new ATOM 0 HB2 ALA A 15 2.500 4.315 0.562 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.337 3.225 1.960 1.00 0.00 H new ATOM 238 N PHE A 16 4.228 1.054 2.332 1.00 0.00 N ATOM 239 CA PHE A 16 4.888 0.294 3.381 1.00 0.00 C ATOM 240 C PHE A 16 6.263 -0.165 2.895 1.00 0.00 C ATOM 241 O PHE A 16 7.257 -0.100 3.608 1.00 0.00 O ATOM 242 CB PHE A 16 4.026 -0.907 3.766 1.00 0.00 C ATOM 243 CG PHE A 16 4.481 -1.503 5.066 1.00 0.00 C ATOM 244 CD1 PHE A 16 5.773 -2.073 5.182 1.00 0.00 C ATOM 245 CD2 PHE A 16 3.622 -1.501 6.192 1.00 0.00 C ATOM 246 CE1 PHE A 16 6.200 -2.632 6.409 1.00 0.00 C ATOM 247 CE2 PHE A 16 4.048 -2.060 7.418 1.00 0.00 C ATOM 248 CZ PHE A 16 5.337 -2.624 7.526 1.00 0.00 C ATOM 0 H PHE A 16 3.310 0.715 2.045 1.00 0.00 H new ATOM 0 HA PHE A 16 5.021 0.924 4.261 1.00 0.00 H new ATOM 0 HB2 PHE A 16 2.984 -0.599 3.848 1.00 0.00 H new ATOM 0 HB3 PHE A 16 4.075 -1.661 2.980 1.00 0.00 H new ATOM 0 HD1 PHE A 16 6.435 -2.081 4.329 1.00 0.00 H new ATOM 0 HD2 PHE A 16 2.635 -1.070 6.113 1.00 0.00 H new ATOM 0 HE1 PHE A 16 7.186 -3.065 6.491 1.00 0.00 H new ATOM 0 HE2 PHE A 16 3.387 -2.056 8.272 1.00 0.00 H new ATOM 0 HZ PHE A 16 5.663 -3.050 8.463 1.00 0.00 H new ATOM 258 N VAL A 17 6.245 -0.626 1.633 1.00 0.00 N ATOM 259 CA VAL A 17 7.484 -1.096 1.044 1.00 0.00 C ATOM 260 C VAL A 17 8.476 0.062 0.946 1.00 0.00 C ATOM 261 O VAL A 17 9.640 -0.045 1.313 1.00 0.00 O ATOM 262 CB VAL A 17 7.201 -1.669 -0.342 1.00 0.00 C ATOM 263 CG1 VAL A 17 8.477 -2.248 -0.953 1.00 0.00 C ATOM 264 CG2 VAL A 17 6.114 -2.744 -0.259 1.00 0.00 C ATOM 0 H VAL A 17 5.421 -0.678 1.034 1.00 0.00 H new ATOM 0 HA VAL A 17 7.916 -1.877 1.670 1.00 0.00 H new ATOM 0 HB VAL A 17 6.847 -0.863 -0.985 1.00 0.00 H new ATOM 0 HG11 VAL A 17 8.256 -2.652 -1.941 1.00 0.00 H new ATOM 0 HG12 VAL A 17 9.227 -1.462 -1.042 1.00 0.00 H new ATOM 0 HG13 VAL A 17 8.859 -3.043 -0.313 1.00 0.00 H new ATOM 0 HG21 VAL A 17 5.922 -3.145 -1.254 1.00 0.00 H new ATOM 0 HG22 VAL A 17 6.447 -3.548 0.398 1.00 0.00 H new ATOM 0 HG23 VAL A 17 5.199 -2.306 0.139 1.00 0.00 H new ATOM 274 N GLY A 18 7.926 1.172 0.426 1.00 0.00 N ATOM 275 CA GLY A 18 8.755 2.356 0.266 1.00 0.00 C ATOM 276 C GLY A 18 9.420 2.786 1.574 1.00 0.00 C ATOM 277 O GLY A 18 10.521 3.324 1.590 1.00 0.00 O ATOM 0 H GLY A 18 6.956 1.266 0.125 1.00 0.00 H new ATOM 0 HA2 GLY A 18 9.524 2.159 -0.481 1.00 0.00 H new ATOM 0 HA3 GLY A 18 8.144 3.175 -0.114 1.00 0.00 H new ATOM 281 N GLU A 19 8.681 2.516 2.666 1.00 0.00 N ATOM 282 CA GLU A 19 9.212 2.884 3.969 1.00 0.00 C ATOM 283 C GLU A 19 10.438 2.025 4.293 1.00 0.00 C ATOM 284 O GLU A 19 11.433 2.500 4.827 1.00 0.00 O ATOM 285 CB GLU A 19 8.136 2.700 5.036 1.00 0.00 C ATOM 286 CG GLU A 19 8.632 3.144 6.412 1.00 0.00 C ATOM 287 CD GLU A 19 7.517 2.985 7.447 1.00 0.00 C ATOM 288 OE1 GLU A 19 7.388 1.898 8.009 1.00 0.00 O ATOM 289 OE2 GLU A 19 6.790 3.949 7.681 1.00 0.00 O ATOM 0 H GLU A 19 7.764 2.068 2.667 1.00 0.00 H new ATOM 0 HA GLU A 19 9.514 3.931 3.953 1.00 0.00 H new ATOM 0 HB2 GLU A 19 7.250 3.274 4.764 1.00 0.00 H new ATOM 0 HB3 GLU A 19 7.837 1.653 5.076 1.00 0.00 H new ATOM 0 HG2 GLU A 19 9.498 2.550 6.704 1.00 0.00 H new ATOM 0 HG3 GLU A 19 8.957 4.184 6.372 1.00 0.00 H new ATOM 296 N ILE A 20 10.297 0.736 3.934 1.00 0.00 N ATOM 297 CA ILE A 20 11.396 -0.178 4.190 1.00 0.00 C ATOM 298 C ILE A 20 12.645 0.304 3.451 1.00 0.00 C ATOM 299 O ILE A 20 13.682 0.573 4.043 1.00 0.00 O ATOM 300 CB ILE A 20 11.013 -1.583 3.734 1.00 0.00 C ATOM 301 CG1 ILE A 20 9.771 -2.065 4.487 1.00 0.00 C ATOM 302 CG2 ILE A 20 12.175 -2.551 3.950 1.00 0.00 C ATOM 303 CD1 ILE A 20 10.034 -2.195 5.987 1.00 0.00 C ATOM 0 H ILE A 20 9.474 0.330 3.489 1.00 0.00 H new ATOM 0 HA ILE A 20 11.609 -0.205 5.259 1.00 0.00 H new ATOM 0 HB ILE A 20 10.784 -1.551 2.669 1.00 0.00 H new ATOM 0 HG12 ILE A 20 8.951 -1.367 4.321 1.00 0.00 H new ATOM 0 HG13 ILE A 20 9.455 -3.029 4.088 1.00 0.00 H new ATOM 0 HG21 ILE A 20 11.884 -3.548 3.619 1.00 0.00 H new ATOM 0 HG22 ILE A 20 13.039 -2.216 3.376 1.00 0.00 H new ATOM 0 HG23 ILE A 20 12.432 -2.580 5.009 1.00 0.00 H new ATOM 0 HD11 ILE A 20 9.129 -2.539 6.487 1.00 0.00 H new ATOM 0 HD12 ILE A 20 10.837 -2.913 6.155 1.00 0.00 H new ATOM 0 HD13 ILE A 20 10.325 -1.225 6.391 1.00 0.00 H new ATOM 315 N MET A 21 12.469 0.392 2.119 1.00 0.00 N ATOM 316 CA MET A 21 13.582 0.843 1.299 1.00 0.00 C ATOM 317 C MET A 21 14.277 2.027 1.977 1.00 0.00 C ATOM 318 O MET A 21 15.498 2.128 2.011 1.00 0.00 O ATOM 319 CB MET A 21 13.068 1.243 -0.082 1.00 0.00 C ATOM 320 CG MET A 21 14.213 1.438 -1.077 1.00 0.00 C ATOM 321 SD MET A 21 15.182 2.900 -0.670 1.00 0.00 S ATOM 322 CE MET A 21 15.460 3.487 -2.349 1.00 0.00 C ATOM 0 H MET A 21 11.609 0.167 1.618 1.00 0.00 H new ATOM 0 HA MET A 21 14.304 0.035 1.185 1.00 0.00 H new ATOM 0 HB2 MET A 21 12.389 0.476 -0.454 1.00 0.00 H new ATOM 0 HB3 MET A 21 12.493 2.166 -0.003 1.00 0.00 H new ATOM 0 HG2 MET A 21 14.857 0.558 -1.073 1.00 0.00 H new ATOM 0 HG3 MET A 21 13.811 1.534 -2.085 1.00 0.00 H new ATOM 0 HE1 MET A 21 16.052 4.402 -2.321 1.00 0.00 H new ATOM 0 HE2 MET A 21 15.994 2.725 -2.917 1.00 0.00 H new ATOM 0 HE3 MET A 21 14.502 3.690 -2.827 1.00 0.00 H new ATOM 332 N ASN A 22 13.412 2.909 2.508 1.00 0.00 N ATOM 333 CA ASN A 22 13.938 4.079 3.184 1.00 0.00 C ATOM 334 C ASN A 22 14.554 3.661 4.521 1.00 0.00 C ATOM 335 O ASN A 22 15.743 3.384 4.627 1.00 0.00 O ATOM 336 CB ASN A 22 12.813 5.089 3.400 1.00 0.00 C ATOM 337 CG ASN A 22 13.324 6.272 4.223 1.00 0.00 C ATOM 338 OD1 ASN A 22 14.420 6.779 4.018 1.00 0.00 O ATOM 339 ND2 ASN A 22 12.452 6.669 5.167 1.00 0.00 N ATOM 0 H ASN A 22 12.395 2.832 2.480 1.00 0.00 H new ATOM 0 HA ASN A 22 14.712 4.544 2.574 1.00 0.00 H new ATOM 0 HB2 ASN A 22 12.438 5.439 2.438 1.00 0.00 H new ATOM 0 HB3 ASN A 22 11.978 4.612 3.913 1.00 0.00 H new ATOM 0 HD21 ASN A 22 12.685 7.450 5.780 1.00 0.00 H new ATOM 0 HD22 ASN A 22 11.558 6.189 5.270 1.00 0.00 H new ATOM 346 N SER A 23 13.663 3.635 5.530 1.00 0.00 N ATOM 347 CA SER A 23 14.124 3.249 6.852 1.00 0.00 C ATOM 348 C SER A 23 13.710 1.802 7.132 1.00 0.00 C ATOM 349 O SER A 23 12.876 1.224 6.448 1.00 0.00 O ATOM 350 CB SER A 23 13.530 4.183 7.907 1.00 0.00 C ATOM 351 OG SER A 23 13.879 5.517 7.644 1.00 0.00 O ATOM 0 H SER A 23 12.672 3.866 5.453 1.00 0.00 H new ATOM 0 HA SER A 23 15.211 3.325 6.894 1.00 0.00 H new ATOM 0 HB2 SER A 23 12.445 4.082 7.919 1.00 0.00 H new ATOM 0 HB3 SER A 23 13.888 3.897 8.896 1.00 0.00 H new ATOM 0 HG SER A 23 13.488 6.099 8.329 1.00 0.00 H new HETATM 357 N NH2 A 24 14.355 1.267 8.184 1.00 0.00 N TER 360 NH2 A 24