USER MOD reduce.3.24.130724 H: found=0, std=0, add=173, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 172 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 169:sc= -0.0204 (180deg=-0.177) USER MOD Single : A 7 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.058) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -17.677 -0.108 -1.548 1.00 0.00 N ATOM 2 CA GLY A 1 -16.618 -0.444 -2.497 1.00 0.00 C ATOM 3 C GLY A 1 -15.590 -1.413 -1.919 1.00 0.00 C ATOM 4 O GLY A 1 -14.696 -1.036 -1.171 1.00 0.00 O ATOM 0 H1 GLY A 1 -18.346 0.552 -1.994 1.00 0.00 H new ATOM 0 H2 GLY A 1 -18.180 -0.974 -1.268 1.00 0.00 H new ATOM 0 H3 GLY A 1 -17.260 0.337 -0.706 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -17.063 -0.884 -3.390 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -16.113 0.470 -2.809 1.00 0.00 H new ATOM 10 N ILE A 2 -15.774 -2.682 -2.324 1.00 0.00 N ATOM 11 CA ILE A 2 -14.855 -3.701 -1.836 1.00 0.00 C ATOM 12 C ILE A 2 -13.549 -3.643 -2.632 1.00 0.00 C ATOM 13 O ILE A 2 -12.456 -3.725 -2.085 1.00 0.00 O ATOM 14 CB ILE A 2 -15.500 -5.080 -1.959 1.00 0.00 C ATOM 15 CG1 ILE A 2 -14.535 -6.156 -1.463 1.00 0.00 C ATOM 16 CG2 ILE A 2 -15.912 -5.365 -3.403 1.00 0.00 C ATOM 17 CD1 ILE A 2 -15.190 -7.537 -1.437 1.00 0.00 C ATOM 0 H ILE A 2 -16.509 -3.006 -2.952 1.00 0.00 H new ATOM 0 HA ILE A 2 -14.630 -3.515 -0.786 1.00 0.00 H new ATOM 0 HB ILE A 2 -16.398 -5.094 -1.341 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -13.657 -6.182 -2.108 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -14.188 -5.899 -0.462 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -16.369 -6.353 -3.463 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -16.629 -4.613 -3.732 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -15.032 -5.332 -4.046 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -14.471 -8.274 -1.079 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -16.053 -7.518 -0.771 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -15.514 -7.805 -2.443 1.00 0.00 H new ATOM 29 N GLY A 3 -13.738 -3.494 -3.955 1.00 0.00 N ATOM 30 CA GLY A 3 -12.572 -3.428 -4.821 1.00 0.00 C ATOM 31 C GLY A 3 -11.654 -2.263 -4.460 1.00 0.00 C ATOM 32 O GLY A 3 -10.434 -2.358 -4.525 1.00 0.00 O ATOM 0 H GLY A 3 -14.643 -3.421 -4.420 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -12.016 -4.363 -4.751 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -12.896 -3.327 -5.857 1.00 0.00 H new ATOM 36 N LYS A 4 -12.323 -1.161 -4.076 1.00 0.00 N ATOM 37 CA LYS A 4 -11.564 0.021 -3.708 1.00 0.00 C ATOM 38 C LYS A 4 -10.732 -0.270 -2.459 1.00 0.00 C ATOM 39 O LYS A 4 -9.543 0.018 -2.390 1.00 0.00 O ATOM 40 CB LYS A 4 -12.522 1.184 -3.456 1.00 0.00 C ATOM 41 CG LYS A 4 -11.772 2.465 -3.093 1.00 0.00 C ATOM 42 CD LYS A 4 -11.598 2.607 -1.581 1.00 0.00 C ATOM 43 CE LYS A 4 -10.811 3.865 -1.221 1.00 0.00 C ATOM 44 NZ LYS A 4 -11.454 5.083 -1.699 1.00 0.00 N ATOM 0 H LYS A 4 -13.338 -1.074 -4.017 1.00 0.00 H new ATOM 0 HA LYS A 4 -10.889 0.292 -4.520 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -13.127 1.356 -4.346 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -13.208 0.923 -2.650 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -10.794 2.463 -3.574 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -12.315 3.327 -3.480 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -12.577 2.641 -1.103 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -11.082 1.730 -1.190 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -10.696 3.920 -0.139 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -9.809 3.797 -1.645 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -10.988 5.911 -1.275 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -11.375 5.134 -2.735 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -12.458 5.075 -1.428 1.00 0.00 H new ATOM 58 N PHE A 5 -11.442 -0.857 -1.481 1.00 0.00 N ATOM 59 CA PHE A 5 -10.771 -1.184 -0.235 1.00 0.00 C ATOM 60 C PHE A 5 -9.409 -1.814 -0.530 1.00 0.00 C ATOM 61 O PHE A 5 -8.389 -1.447 0.039 1.00 0.00 O ATOM 62 CB PHE A 5 -11.644 -2.143 0.572 1.00 0.00 C ATOM 63 CG PHE A 5 -11.130 -2.299 1.973 1.00 0.00 C ATOM 64 CD1 PHE A 5 -10.101 -3.229 2.261 1.00 0.00 C ATOM 65 CD2 PHE A 5 -11.670 -1.517 3.023 1.00 0.00 C ATOM 66 CE1 PHE A 5 -9.621 -3.376 3.583 1.00 0.00 C ATOM 67 CE2 PHE A 5 -11.190 -1.666 4.345 1.00 0.00 C ATOM 68 CZ PHE A 5 -10.165 -2.596 4.624 1.00 0.00 C ATOM 0 H PHE A 5 -12.431 -1.101 -1.531 1.00 0.00 H new ATOM 0 HA PHE A 5 -10.612 -0.276 0.347 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -12.669 -1.772 0.597 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -11.669 -3.116 0.081 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -9.681 -3.829 1.467 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -12.453 -0.803 2.813 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -8.836 -4.087 3.796 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -11.608 -1.068 5.141 1.00 0.00 H new ATOM 0 HZ PHE A 5 -9.798 -2.710 5.633 1.00 0.00 H new ATOM 78 N LEU A 6 -9.471 -2.785 -1.456 1.00 0.00 N ATOM 79 CA LEU A 6 -8.244 -3.467 -1.834 1.00 0.00 C ATOM 80 C LEU A 6 -7.270 -2.468 -2.460 1.00 0.00 C ATOM 81 O LEU A 6 -6.077 -2.460 -2.176 1.00 0.00 O ATOM 82 CB LEU A 6 -8.567 -4.585 -2.823 1.00 0.00 C ATOM 83 CG LEU A 6 -9.531 -5.607 -2.224 1.00 0.00 C ATOM 84 CD1 LEU A 6 -9.992 -6.596 -3.295 1.00 0.00 C ATOM 85 CD2 LEU A 6 -8.865 -6.352 -1.066 1.00 0.00 C ATOM 0 H LEU A 6 -10.318 -3.097 -1.931 1.00 0.00 H new ATOM 0 HA LEU A 6 -7.779 -3.901 -0.949 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -9.004 -4.158 -3.725 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -7.645 -5.085 -3.121 1.00 0.00 H new ATOM 0 HG LEU A 6 -10.403 -5.077 -1.841 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -10.678 -7.318 -2.852 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -10.499 -6.056 -4.095 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -9.128 -7.120 -3.703 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -9.564 -7.077 -0.649 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -7.978 -6.871 -1.429 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -8.577 -5.640 -0.293 1.00 0.00 H new ATOM 97 N HIS A 7 -7.865 -1.631 -3.326 1.00 0.00 N ATOM 98 CA HIS A 7 -7.055 -0.632 -4.001 1.00 0.00 C ATOM 99 C HIS A 7 -6.163 0.085 -2.988 1.00 0.00 C ATOM 100 O HIS A 7 -4.984 0.324 -3.220 1.00 0.00 O ATOM 101 CB HIS A 7 -7.972 0.365 -4.711 1.00 0.00 C ATOM 102 CG HIS A 7 -7.380 0.731 -6.053 1.00 0.00 C ATOM 103 ND1 HIS A 7 -7.820 0.233 -7.229 1.00 0.00 N ATOM 104 CD2 HIS A 7 -6.313 1.607 -6.321 1.00 0.00 C ATOM 105 CE1 HIS A 7 -7.051 0.780 -8.185 1.00 0.00 C ATOM 106 NE2 HIS A 7 -6.135 1.614 -7.662 1.00 0.00 N ATOM 0 H HIS A 7 -8.858 -1.630 -3.561 1.00 0.00 H new ATOM 0 HA HIS A 7 -6.416 -1.115 -4.740 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -8.963 -0.069 -4.845 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -8.096 1.259 -4.100 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -5.744 2.168 -5.594 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -7.155 0.576 -9.240 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -5.438 2.150 -8.179 1.00 0.00 H new ATOM 114 N SER A 8 -6.808 0.412 -1.854 1.00 0.00 N ATOM 115 CA SER A 8 -6.069 1.100 -0.806 1.00 0.00 C ATOM 116 C SER A 8 -5.117 0.130 -0.100 1.00 0.00 C ATOM 117 O SER A 8 -4.019 0.489 0.312 1.00 0.00 O ATOM 118 CB SER A 8 -7.047 1.711 0.197 1.00 0.00 C ATOM 119 OG SER A 8 -7.640 2.870 -0.331 1.00 0.00 O ATOM 0 H SER A 8 -7.789 0.219 -1.654 1.00 0.00 H new ATOM 0 HA SER A 8 -5.475 1.897 -1.254 1.00 0.00 H new ATOM 0 HB2 SER A 8 -7.819 0.984 0.449 1.00 0.00 H new ATOM 0 HB3 SER A 8 -6.523 1.953 1.122 1.00 0.00 H new ATOM 0 HG SER A 8 -8.264 3.246 0.325 1.00 0.00 H new ATOM 125 N ALA A 9 -5.608 -1.116 0.010 1.00 0.00 N ATOM 126 CA ALA A 9 -4.800 -2.124 0.663 1.00 0.00 C ATOM 127 C ALA A 9 -3.413 -2.171 0.020 1.00 0.00 C ATOM 128 O ALA A 9 -2.389 -2.051 0.681 1.00 0.00 O ATOM 129 CB ALA A 9 -5.490 -3.478 0.547 1.00 0.00 C ATOM 0 H ALA A 9 -6.518 -1.427 -0.331 1.00 0.00 H new ATOM 0 HA ALA A 9 -4.684 -1.876 1.718 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.883 -4.239 1.038 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -6.468 -3.430 1.025 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -5.612 -3.735 -0.505 1.00 0.00 H new ATOM 135 N LYS A 10 -3.456 -2.351 -1.312 1.00 0.00 N ATOM 136 CA LYS A 10 -2.203 -2.416 -2.046 1.00 0.00 C ATOM 137 C LYS A 10 -1.463 -1.085 -1.929 1.00 0.00 C ATOM 138 O LYS A 10 -0.269 -1.030 -1.668 1.00 0.00 O ATOM 139 CB LYS A 10 -2.482 -2.737 -3.513 1.00 0.00 C ATOM 140 CG LYS A 10 -1.228 -2.568 -4.372 1.00 0.00 C ATOM 141 CD LYS A 10 -1.542 -2.684 -5.865 1.00 0.00 C ATOM 142 CE LYS A 10 -1.249 -4.087 -6.399 1.00 0.00 C ATOM 143 NZ LYS A 10 -0.885 -4.077 -7.810 1.00 0.00 N ATOM 0 H LYS A 10 -4.304 -2.449 -1.870 1.00 0.00 H new ATOM 0 HA LYS A 10 -1.578 -3.203 -1.624 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.848 -3.760 -3.599 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -3.271 -2.083 -3.886 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -0.777 -1.596 -4.170 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -0.493 -3.324 -4.095 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -2.591 -2.442 -6.036 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -0.952 -1.954 -6.419 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -0.439 -4.532 -5.820 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -2.126 -4.718 -6.257 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -0.696 -5.049 -8.127 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -1.667 -3.677 -8.367 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -0.032 -3.497 -7.944 1.00 0.00 H new ATOM 157 N LYS A 11 -2.255 -0.023 -2.144 1.00 0.00 N ATOM 158 CA LYS A 11 -1.670 1.303 -2.072 1.00 0.00 C ATOM 159 C LYS A 11 -0.771 1.400 -0.840 1.00 0.00 C ATOM 160 O LYS A 11 0.448 1.480 -0.934 1.00 0.00 O ATOM 161 CB LYS A 11 -2.780 2.351 -2.017 1.00 0.00 C ATOM 162 CG LYS A 11 -2.352 3.657 -2.685 1.00 0.00 C ATOM 163 CD LYS A 11 -3.551 4.568 -2.952 1.00 0.00 C ATOM 164 CE LYS A 11 -4.445 4.011 -4.061 1.00 0.00 C ATOM 165 NZ LYS A 11 -4.083 4.525 -5.376 1.00 0.00 N ATOM 0 H LYS A 11 -3.252 -0.060 -2.358 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.064 1.487 -2.959 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -3.672 1.964 -2.510 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.049 2.544 -0.978 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -1.635 4.175 -2.048 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -1.844 3.437 -3.624 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.133 4.682 -2.037 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.199 5.561 -3.232 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.377 2.923 -4.067 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.484 4.264 -3.848 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.717 4.119 -6.094 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -4.173 5.561 -5.381 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.100 4.262 -5.593 1.00 0.00 H new ATOM 179 N PHE A 12 -1.458 1.384 0.316 1.00 0.00 N ATOM 180 CA PHE A 12 -0.719 1.469 1.563 1.00 0.00 C ATOM 181 C PHE A 12 0.414 0.445 1.562 1.00 0.00 C ATOM 182 O PHE A 12 1.569 0.755 1.825 1.00 0.00 O ATOM 183 CB PHE A 12 -1.665 1.217 2.735 1.00 0.00 C ATOM 184 CG PHE A 12 -2.408 2.465 3.106 1.00 0.00 C ATOM 185 CD1 PHE A 12 -3.358 3.027 2.216 1.00 0.00 C ATOM 186 CD2 PHE A 12 -2.166 3.095 4.350 1.00 0.00 C ATOM 187 CE1 PHE A 12 -4.054 4.204 2.568 1.00 0.00 C ATOM 188 CE2 PHE A 12 -2.862 4.274 4.701 1.00 0.00 C ATOM 189 CZ PHE A 12 -3.807 4.828 3.810 1.00 0.00 C ATOM 0 H PHE A 12 -2.472 1.316 0.403 1.00 0.00 H new ATOM 0 HA PHE A 12 -0.288 2.465 1.665 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -2.374 0.432 2.472 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -1.098 0.859 3.594 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -3.550 2.553 1.265 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -1.446 2.673 5.035 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -4.776 4.628 1.886 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -2.671 4.751 5.651 1.00 0.00 H new ATOM 0 HZ PHE A 12 -4.340 5.728 4.078 1.00 0.00 H new ATOM 199 N GLY A 13 -0.001 -0.792 1.248 1.00 0.00 N ATOM 200 CA GLY A 13 0.978 -1.870 1.214 1.00 0.00 C ATOM 201 C GLY A 13 2.259 -1.458 0.490 1.00 0.00 C ATOM 202 O GLY A 13 3.363 -1.831 0.869 1.00 0.00 O ATOM 0 H GLY A 13 -0.961 -1.056 1.025 1.00 0.00 H new ATOM 0 HA2 GLY A 13 1.219 -2.173 2.233 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.544 -2.738 0.718 1.00 0.00 H new ATOM 206 N LYS A 14 2.034 -0.665 -0.572 1.00 0.00 N ATOM 207 CA LYS A 14 3.169 -0.205 -1.353 1.00 0.00 C ATOM 208 C LYS A 14 3.907 0.894 -0.593 1.00 0.00 C ATOM 209 O LYS A 14 5.127 0.902 -0.484 1.00 0.00 O ATOM 210 CB LYS A 14 2.677 0.317 -2.700 1.00 0.00 C ATOM 211 CG LYS A 14 3.839 0.602 -3.652 1.00 0.00 C ATOM 212 CD LYS A 14 4.744 -0.618 -3.817 1.00 0.00 C ATOM 213 CE LYS A 14 5.762 -0.412 -4.938 1.00 0.00 C ATOM 214 NZ LYS A 14 6.604 0.758 -4.715 1.00 0.00 N ATOM 0 H LYS A 14 1.118 -0.347 -0.890 1.00 0.00 H new ATOM 0 HA LYS A 14 3.858 -1.033 -1.523 1.00 0.00 H new ATOM 0 HB2 LYS A 14 2.007 -0.415 -3.152 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.098 1.228 -2.548 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.448 0.900 -4.625 1.00 0.00 H new ATOM 0 HG3 LYS A 14 4.423 1.440 -3.273 1.00 0.00 H new ATOM 0 HD2 LYS A 14 5.267 -0.814 -2.881 1.00 0.00 H new ATOM 0 HD3 LYS A 14 4.136 -1.497 -4.033 1.00 0.00 H new ATOM 0 HE2 LYS A 14 6.391 -1.298 -5.022 1.00 0.00 H new ATOM 0 HE3 LYS A 14 5.237 -0.303 -5.887 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 7.353 0.789 -5.436 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 6.025 1.620 -4.779 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 7.035 0.700 -3.770 1.00 0.00 H new ATOM 228 N ALA A 15 3.079 1.817 -0.078 1.00 0.00 N ATOM 229 CA ALA A 15 3.650 2.922 0.672 1.00 0.00 C ATOM 230 C ALA A 15 4.663 2.395 1.694 1.00 0.00 C ATOM 231 O ALA A 15 5.686 3.013 1.964 1.00 0.00 O ATOM 232 CB ALA A 15 2.532 3.691 1.373 1.00 0.00 C ATOM 0 H ALA A 15 2.063 1.816 -0.165 1.00 0.00 H new ATOM 0 HA ALA A 15 4.169 3.595 -0.010 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.959 4.521 1.936 1.00 0.00 H new ATOM 0 HB2 ALA A 15 1.835 4.078 0.630 1.00 0.00 H new ATOM 0 HB3 ALA A 15 2.003 3.024 2.054 1.00 0.00 H new ATOM 238 N PHE A 16 4.312 1.213 2.236 1.00 0.00 N ATOM 239 CA PHE A 16 5.188 0.610 3.223 1.00 0.00 C ATOM 240 C PHE A 16 6.511 0.232 2.563 1.00 0.00 C ATOM 241 O PHE A 16 7.571 0.743 2.893 1.00 0.00 O ATOM 242 CB PHE A 16 4.516 -0.627 3.818 1.00 0.00 C ATOM 243 CG PHE A 16 3.617 -0.262 4.965 1.00 0.00 C ATOM 244 CD1 PHE A 16 2.816 0.907 4.914 1.00 0.00 C ATOM 245 CD2 PHE A 16 3.559 -1.088 6.115 1.00 0.00 C ATOM 246 CE1 PHE A 16 1.973 1.244 5.997 1.00 0.00 C ATOM 247 CE2 PHE A 16 2.715 -0.751 7.198 1.00 0.00 C ATOM 248 CZ PHE A 16 1.922 0.415 7.138 1.00 0.00 C ATOM 0 H PHE A 16 3.467 0.688 2.013 1.00 0.00 H new ATOM 0 HA PHE A 16 5.384 1.321 4.025 1.00 0.00 H new ATOM 0 HB2 PHE A 16 3.937 -1.135 3.047 1.00 0.00 H new ATOM 0 HB3 PHE A 16 5.277 -1.328 4.159 1.00 0.00 H new ATOM 0 HD1 PHE A 16 2.850 1.544 4.042 1.00 0.00 H new ATOM 0 HD2 PHE A 16 4.164 -1.981 6.164 1.00 0.00 H new ATOM 0 HE1 PHE A 16 1.367 2.137 5.951 1.00 0.00 H new ATOM 0 HE2 PHE A 16 2.677 -1.386 8.071 1.00 0.00 H new ATOM 0 HZ PHE A 16 1.277 0.673 7.965 1.00 0.00 H new ATOM 258 N VAL A 17 6.369 -0.704 1.612 1.00 0.00 N ATOM 259 CA VAL A 17 7.553 -1.156 0.897 1.00 0.00 C ATOM 260 C VAL A 17 8.415 0.045 0.477 1.00 0.00 C ATOM 261 O VAL A 17 9.635 -0.034 0.408 1.00 0.00 O ATOM 262 CB VAL A 17 7.126 -1.964 -0.328 1.00 0.00 C ATOM 263 CG1 VAL A 17 8.350 -2.524 -1.053 1.00 0.00 C ATOM 264 CG2 VAL A 17 6.192 -3.103 0.089 1.00 0.00 C ATOM 0 H VAL A 17 5.489 -1.139 1.336 1.00 0.00 H new ATOM 0 HA VAL A 17 8.151 -1.789 1.553 1.00 0.00 H new ATOM 0 HB VAL A 17 6.592 -1.303 -1.010 1.00 0.00 H new ATOM 0 HG11 VAL A 17 8.027 -3.097 -1.923 1.00 0.00 H new ATOM 0 HG12 VAL A 17 8.989 -1.702 -1.376 1.00 0.00 H new ATOM 0 HG13 VAL A 17 8.907 -3.173 -0.378 1.00 0.00 H new ATOM 0 HG21 VAL A 17 5.895 -3.671 -0.793 1.00 0.00 H new ATOM 0 HG22 VAL A 17 6.710 -3.761 0.787 1.00 0.00 H new ATOM 0 HG23 VAL A 17 5.306 -2.689 0.570 1.00 0.00 H new ATOM 274 N GLY A 18 7.701 1.157 0.208 1.00 0.00 N ATOM 275 CA GLY A 18 8.408 2.360 -0.205 1.00 0.00 C ATOM 276 C GLY A 18 9.287 2.933 0.906 1.00 0.00 C ATOM 277 O GLY A 18 10.385 3.422 0.670 1.00 0.00 O ATOM 0 H GLY A 18 6.686 1.237 0.268 1.00 0.00 H new ATOM 0 HA2 GLY A 18 9.027 2.134 -1.073 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.685 3.114 -0.517 1.00 0.00 H new ATOM 281 N GLU A 19 8.734 2.839 2.129 1.00 0.00 N ATOM 282 CA GLU A 19 9.476 3.363 3.269 1.00 0.00 C ATOM 283 C GLU A 19 9.962 2.230 4.186 1.00 0.00 C ATOM 284 O GLU A 19 10.208 2.428 5.371 1.00 0.00 O ATOM 285 CB GLU A 19 8.584 4.327 4.048 1.00 0.00 C ATOM 286 CG GLU A 19 8.321 5.611 3.261 1.00 0.00 C ATOM 287 CD GLU A 19 9.639 6.349 3.018 1.00 0.00 C ATOM 288 OE1 GLU A 19 10.364 6.589 3.981 1.00 0.00 O ATOM 289 OE2 GLU A 19 9.925 6.675 1.866 1.00 0.00 O ATOM 0 H GLU A 19 7.825 2.427 2.340 1.00 0.00 H new ATOM 0 HA GLU A 19 10.356 3.890 2.901 1.00 0.00 H new ATOM 0 HB2 GLU A 19 7.636 3.841 4.279 1.00 0.00 H new ATOM 0 HB3 GLU A 19 9.056 4.573 4.999 1.00 0.00 H new ATOM 0 HG2 GLU A 19 7.845 5.374 2.309 1.00 0.00 H new ATOM 0 HG3 GLU A 19 7.631 6.251 3.811 1.00 0.00 H new ATOM 296 N ILE A 20 10.081 1.038 3.570 1.00 0.00 N ATOM 297 CA ILE A 20 10.553 -0.102 4.341 1.00 0.00 C ATOM 298 C ILE A 20 11.920 -0.546 3.809 1.00 0.00 C ATOM 299 O ILE A 20 12.815 -0.917 4.560 1.00 0.00 O ATOM 300 CB ILE A 20 9.542 -1.245 4.252 1.00 0.00 C ATOM 301 CG1 ILE A 20 8.319 -0.943 5.120 1.00 0.00 C ATOM 302 CG2 ILE A 20 10.181 -2.563 4.689 1.00 0.00 C ATOM 303 CD1 ILE A 20 8.653 -1.016 6.609 1.00 0.00 C ATOM 0 H ILE A 20 9.866 0.854 2.590 1.00 0.00 H new ATOM 0 HA ILE A 20 10.658 0.182 5.388 1.00 0.00 H new ATOM 0 HB ILE A 20 9.223 -1.339 3.214 1.00 0.00 H new ATOM 0 HG12 ILE A 20 7.939 0.050 4.880 1.00 0.00 H new ATOM 0 HG13 ILE A 20 7.525 -1.653 4.890 1.00 0.00 H new ATOM 0 HG21 ILE A 20 9.446 -3.365 4.619 1.00 0.00 H new ATOM 0 HG22 ILE A 20 11.028 -2.789 4.041 1.00 0.00 H new ATOM 0 HG23 ILE A 20 10.526 -2.476 5.719 1.00 0.00 H new ATOM 0 HD11 ILE A 20 7.760 -0.796 7.193 1.00 0.00 H new ATOM 0 HD12 ILE A 20 9.009 -2.017 6.853 1.00 0.00 H new ATOM 0 HD13 ILE A 20 9.429 -0.288 6.844 1.00 0.00 H new ATOM 315 N MET A 21 12.014 -0.479 2.466 1.00 0.00 N ATOM 316 CA MET A 21 13.264 -0.862 1.828 1.00 0.00 C ATOM 317 C MET A 21 14.199 0.350 1.731 1.00 0.00 C ATOM 318 O MET A 21 15.414 0.236 1.845 1.00 0.00 O ATOM 319 CB MET A 21 12.975 -1.413 0.432 1.00 0.00 C ATOM 320 CG MET A 21 13.334 -2.894 0.322 1.00 0.00 C ATOM 321 SD MET A 21 12.420 -3.872 1.525 1.00 0.00 S ATOM 322 CE MET A 21 12.571 -5.471 0.712 1.00 0.00 C ATOM 0 H MET A 21 11.270 -0.177 1.837 1.00 0.00 H new ATOM 0 HA MET A 21 13.752 -1.632 2.426 1.00 0.00 H new ATOM 0 HB2 MET A 21 11.919 -1.276 0.199 1.00 0.00 H new ATOM 0 HB3 MET A 21 13.541 -0.846 -0.307 1.00 0.00 H new ATOM 0 HG2 MET A 21 13.114 -3.251 -0.684 1.00 0.00 H new ATOM 0 HG3 MET A 21 14.405 -3.025 0.480 1.00 0.00 H new ATOM 0 HE1 MET A 21 12.063 -6.231 1.306 1.00 0.00 H new ATOM 0 HE2 MET A 21 12.117 -5.420 -0.278 1.00 0.00 H new ATOM 0 HE3 MET A 21 13.625 -5.732 0.615 1.00 0.00 H new