USER MOD reduce.3.24.130724 H: found=0, std=0, add=164, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 165 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 22 ASN : amide:sc= -0.0551 X(o=-0.084,f=0.16) USER MOD Set 1.2: A 23 SER OG : rot 180:sc= -0.0286 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 HIS : no HD1:sc= -0.0213 X(o=-0.021,f=0) USER MOD Single : A 8 SER OG : rot 180:sc= 0.0347 USER MOD Single : A 10 LYS NZ :NH3+ 169:sc= -0.0085 (180deg=-0.121) USER MOD Single : A 11 LYS NZ :NH3+ 166:sc= -0.023 (180deg=-0.201) USER MOD Single : A 14 LYS NZ :NH3+ -161:sc= -0.0505 (180deg=-0.368) USER MOD Single : A 21 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 36 N LYS A 4 -10.294 1.836 2.186 1.00 0.00 N ATOM 37 CA LYS A 4 -10.530 0.894 1.101 1.00 0.00 C ATOM 38 C LYS A 4 -9.306 0.806 0.211 1.00 0.00 C ATOM 39 O LYS A 4 -8.905 -0.279 -0.208 1.00 0.00 O ATOM 40 CB LYS A 4 -11.767 1.284 0.289 1.00 0.00 C ATOM 41 CG LYS A 4 -13.058 1.251 1.096 1.00 0.00 C ATOM 42 CD LYS A 4 -14.273 1.528 0.229 1.00 0.00 C ATOM 43 CE LYS A 4 -15.558 1.451 1.038 1.00 0.00 C ATOM 44 NZ LYS A 4 -16.760 1.611 0.181 1.00 0.00 N ATOM 0 HA LYS A 4 -10.718 -0.088 1.535 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -11.626 2.287 -0.115 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -11.862 0.608 -0.561 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -13.165 0.276 1.570 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -13.006 1.990 1.895 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -14.183 2.516 -0.222 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -14.311 0.807 -0.588 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -15.605 0.492 1.555 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -15.552 2.226 1.804 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -17.616 1.553 0.769 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -16.728 2.536 -0.293 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -16.779 0.856 -0.534 1.00 0.00 H new ATOM 58 N PHE A 5 -8.689 1.949 -0.048 1.00 0.00 N ATOM 59 CA PHE A 5 -7.408 1.973 -0.735 1.00 0.00 C ATOM 60 C PHE A 5 -6.283 1.700 0.261 1.00 0.00 C ATOM 61 O PHE A 5 -5.128 2.041 0.029 1.00 0.00 O ATOM 62 CB PHE A 5 -7.186 3.313 -1.438 1.00 0.00 C ATOM 63 CG PHE A 5 -8.049 3.513 -2.654 1.00 0.00 C ATOM 64 CD1 PHE A 5 -9.320 4.054 -2.540 1.00 0.00 C ATOM 65 CD2 PHE A 5 -7.587 3.156 -3.908 1.00 0.00 C ATOM 66 CE1 PHE A 5 -10.112 4.233 -3.658 1.00 0.00 C ATOM 67 CE2 PHE A 5 -8.374 3.334 -5.029 1.00 0.00 C ATOM 68 CZ PHE A 5 -9.638 3.871 -4.904 1.00 0.00 C ATOM 0 H PHE A 5 -9.053 2.867 0.206 1.00 0.00 H new ATOM 0 HA PHE A 5 -7.409 1.193 -1.497 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -7.379 4.120 -0.731 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -6.139 3.390 -1.731 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -9.695 4.338 -1.568 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -6.599 2.733 -4.012 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -11.101 4.656 -3.558 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -8.000 3.053 -6.002 1.00 0.00 H new ATOM 0 HZ PHE A 5 -10.256 4.008 -5.779 1.00 0.00 H new ATOM 78 N LEU A 6 -6.655 1.105 1.387 1.00 0.00 N ATOM 79 CA LEU A 6 -5.699 0.662 2.393 1.00 0.00 C ATOM 80 C LEU A 6 -5.863 -0.840 2.605 1.00 0.00 C ATOM 81 O LEU A 6 -5.040 -1.499 3.237 1.00 0.00 O ATOM 82 CB LEU A 6 -5.938 1.410 3.712 1.00 0.00 C ATOM 83 CG LEU A 6 -4.971 1.073 4.845 1.00 0.00 C ATOM 84 CD1 LEU A 6 -3.598 1.674 4.575 1.00 0.00 C ATOM 85 CD2 LEU A 6 -5.524 1.549 6.179 1.00 0.00 C ATOM 0 H LEU A 6 -7.628 0.916 1.628 1.00 0.00 H new ATOM 0 HA LEU A 6 -4.685 0.875 2.054 1.00 0.00 H new ATOM 0 HB2 LEU A 6 -5.882 2.481 3.517 1.00 0.00 H new ATOM 0 HB3 LEU A 6 -6.953 1.200 4.050 1.00 0.00 H new ATOM 0 HG LEU A 6 -4.860 -0.010 4.894 1.00 0.00 H new ATOM 0 HD11 LEU A 6 -2.923 1.423 5.394 1.00 0.00 H new ATOM 0 HD12 LEU A 6 -3.202 1.272 3.642 1.00 0.00 H new ATOM 0 HD13 LEU A 6 -3.684 2.758 4.496 1.00 0.00 H new ATOM 0 HD21 LEU A 6 -4.821 1.300 6.974 1.00 0.00 H new ATOM 0 HD22 LEU A 6 -5.669 2.629 6.148 1.00 0.00 H new ATOM 0 HD23 LEU A 6 -6.479 1.060 6.372 1.00 0.00 H new ATOM 97 N HIS A 7 -6.933 -1.374 2.031 1.00 0.00 N ATOM 98 CA HIS A 7 -7.306 -2.766 2.230 1.00 0.00 C ATOM 99 C HIS A 7 -6.358 -3.694 1.476 1.00 0.00 C ATOM 100 O HIS A 7 -5.521 -4.365 2.080 1.00 0.00 O ATOM 101 CB HIS A 7 -8.751 -2.972 1.768 1.00 0.00 C ATOM 102 CG HIS A 7 -9.387 -4.237 2.256 1.00 0.00 C ATOM 103 ND1 HIS A 7 -10.597 -4.686 1.783 1.00 0.00 N ATOM 104 CD2 HIS A 7 -8.991 -5.139 3.188 1.00 0.00 C ATOM 105 CE1 HIS A 7 -10.918 -5.806 2.399 1.00 0.00 C ATOM 106 NE2 HIS A 7 -9.963 -6.107 3.258 1.00 0.00 N ATOM 0 H HIS A 7 -7.563 -0.857 1.418 1.00 0.00 H new ATOM 0 HA HIS A 7 -7.231 -3.009 3.290 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -9.350 -2.126 2.105 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -8.775 -2.966 0.678 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -8.080 -5.103 3.768 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -11.815 -6.383 2.229 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -9.949 -6.922 3.871 1.00 0.00 H new ATOM 115 N SER A 8 -6.479 -3.719 0.158 1.00 0.00 N ATOM 116 CA SER A 8 -5.636 -4.572 -0.660 1.00 0.00 C ATOM 117 C SER A 8 -4.364 -3.852 -1.079 1.00 0.00 C ATOM 118 O SER A 8 -3.349 -4.485 -1.382 1.00 0.00 O ATOM 119 CB SER A 8 -6.407 -5.027 -1.888 1.00 0.00 C ATOM 120 OG SER A 8 -7.118 -3.938 -2.453 1.00 0.00 O ATOM 0 H SER A 8 -7.152 -3.159 -0.366 1.00 0.00 H new ATOM 0 HA SER A 8 -5.349 -5.440 -0.067 1.00 0.00 H new ATOM 0 HB2 SER A 8 -5.719 -5.443 -2.624 1.00 0.00 H new ATOM 0 HB3 SER A 8 -7.101 -5.822 -1.616 1.00 0.00 H new ATOM 0 HG SER A 8 -7.609 -4.243 -3.244 1.00 0.00 H new ATOM 126 N ALA A 9 -4.416 -2.525 -1.069 1.00 0.00 N ATOM 127 CA ALA A 9 -3.249 -1.714 -1.379 1.00 0.00 C ATOM 128 C ALA A 9 -2.172 -1.920 -0.324 1.00 0.00 C ATOM 129 O ALA A 9 -1.017 -1.545 -0.512 1.00 0.00 O ATOM 130 CB ALA A 9 -3.627 -0.247 -1.481 1.00 0.00 C ATOM 0 H ALA A 9 -5.256 -1.989 -0.849 1.00 0.00 H new ATOM 0 HA ALA A 9 -2.854 -2.028 -2.345 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -2.740 0.342 -1.713 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.367 -0.116 -2.271 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -4.046 0.088 -0.532 1.00 0.00 H new ATOM 136 N LYS A 10 -2.559 -2.535 0.786 1.00 0.00 N ATOM 137 CA LYS A 10 -1.608 -2.893 1.823 1.00 0.00 C ATOM 138 C LYS A 10 -1.633 -4.392 2.062 1.00 0.00 C ATOM 139 O LYS A 10 -1.251 -4.875 3.124 1.00 0.00 O ATOM 140 CB LYS A 10 -1.879 -2.124 3.114 1.00 0.00 C ATOM 141 CG LYS A 10 -1.418 -0.678 3.054 1.00 0.00 C ATOM 142 CD LYS A 10 0.063 -0.596 2.726 1.00 0.00 C ATOM 143 CE LYS A 10 0.555 0.841 2.655 1.00 0.00 C ATOM 144 NZ LYS A 10 0.413 1.546 3.957 1.00 0.00 N ATOM 0 H LYS A 10 -3.524 -2.795 0.989 1.00 0.00 H new ATOM 0 HA LYS A 10 -0.610 -2.614 1.484 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -2.948 -2.150 3.328 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -1.376 -2.625 3.941 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.992 -0.140 2.300 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.611 -0.190 4.010 1.00 0.00 H new ATOM 0 HD2 LYS A 10 0.632 -1.136 3.483 1.00 0.00 H new ATOM 0 HD3 LYS A 10 0.251 -1.090 1.773 1.00 0.00 H new ATOM 0 HE2 LYS A 10 1.601 0.851 2.350 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -0.005 1.378 1.889 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 0.925 2.451 3.920 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -0.594 1.725 4.147 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 0.809 0.956 4.716 1.00 0.00 H new ATOM 158 N LYS A 11 -2.113 -5.125 1.071 1.00 0.00 N ATOM 159 CA LYS A 11 -2.008 -6.572 1.076 1.00 0.00 C ATOM 160 C LYS A 11 -1.014 -6.988 0.001 1.00 0.00 C ATOM 161 O LYS A 11 0.037 -7.553 0.292 1.00 0.00 O ATOM 162 CB LYS A 11 -3.373 -7.220 0.830 1.00 0.00 C ATOM 163 CG LYS A 11 -3.377 -8.729 1.021 1.00 0.00 C ATOM 164 CD LYS A 11 -3.063 -9.100 2.461 1.00 0.00 C ATOM 165 CE LYS A 11 -2.987 -10.605 2.649 1.00 0.00 C ATOM 166 NZ LYS A 11 -1.866 -11.211 1.881 1.00 0.00 N ATOM 0 H LYS A 11 -2.580 -4.739 0.251 1.00 0.00 H new ATOM 0 HA LYS A 11 -1.659 -6.909 2.052 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.103 -6.775 1.506 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -3.697 -6.990 -0.185 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -4.351 -9.131 0.743 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -2.643 -9.185 0.357 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -2.116 -8.648 2.755 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -3.830 -8.689 3.118 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.864 -10.831 3.708 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -3.927 -11.057 2.334 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.701 -12.182 2.215 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -2.108 -11.229 0.870 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.004 -10.646 2.021 1.00 0.00 H new ATOM 180 N PHE A 12 -1.342 -6.659 -1.241 1.00 0.00 N ATOM 181 CA PHE A 12 -0.447 -6.907 -2.362 1.00 0.00 C ATOM 182 C PHE A 12 0.515 -5.740 -2.500 1.00 0.00 C ATOM 183 O PHE A 12 1.668 -5.902 -2.892 1.00 0.00 O ATOM 184 CB PHE A 12 -1.243 -7.092 -3.661 1.00 0.00 C ATOM 185 CG PHE A 12 -2.132 -8.303 -3.664 1.00 0.00 C ATOM 186 CD1 PHE A 12 -1.649 -9.530 -4.092 1.00 0.00 C ATOM 187 CD2 PHE A 12 -3.447 -8.213 -3.241 1.00 0.00 C ATOM 188 CE1 PHE A 12 -2.464 -10.646 -4.097 1.00 0.00 C ATOM 189 CE2 PHE A 12 -4.266 -9.324 -3.242 1.00 0.00 C ATOM 190 CZ PHE A 12 -3.775 -10.542 -3.670 1.00 0.00 C ATOM 0 H PHE A 12 -2.225 -6.218 -1.498 1.00 0.00 H new ATOM 0 HA PHE A 12 0.113 -7.823 -2.175 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -1.853 -6.205 -3.831 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -0.546 -7.163 -4.496 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -0.625 -9.615 -4.425 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.836 -7.263 -2.906 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -2.078 -11.597 -4.434 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -5.290 -9.241 -2.908 1.00 0.00 H new ATOM 0 HZ PHE A 12 -4.414 -11.412 -3.671 1.00 0.00 H new ATOM 200 N GLY A 13 0.026 -4.557 -2.148 1.00 0.00 N ATOM 201 CA GLY A 13 0.855 -3.371 -2.177 1.00 0.00 C ATOM 202 C GLY A 13 1.710 -3.251 -0.937 1.00 0.00 C ATOM 203 O GLY A 13 2.486 -2.308 -0.796 1.00 0.00 O ATOM 0 H GLY A 13 -0.934 -4.400 -1.842 1.00 0.00 H new ATOM 0 HA2 GLY A 13 1.496 -3.397 -3.059 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.222 -2.488 -2.269 1.00 0.00 H new ATOM 207 N LYS A 14 1.568 -4.212 -0.036 1.00 0.00 N ATOM 208 CA LYS A 14 2.364 -4.248 1.183 1.00 0.00 C ATOM 209 C LYS A 14 3.850 -4.358 0.838 1.00 0.00 C ATOM 210 O LYS A 14 4.703 -3.790 1.516 1.00 0.00 O ATOM 211 CB LYS A 14 1.932 -5.429 2.061 1.00 0.00 C ATOM 212 CG LYS A 14 2.735 -5.574 3.343 1.00 0.00 C ATOM 213 CD LYS A 14 2.184 -6.688 4.216 1.00 0.00 C ATOM 214 CE LYS A 14 3.085 -6.951 5.410 1.00 0.00 C ATOM 215 NZ LYS A 14 4.419 -7.455 4.991 1.00 0.00 N ATOM 0 H LYS A 14 0.905 -4.982 -0.127 1.00 0.00 H new ATOM 0 HA LYS A 14 2.202 -3.324 1.737 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.879 -5.313 2.316 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.020 -6.349 1.483 1.00 0.00 H new ATOM 0 HG2 LYS A 14 3.777 -5.781 3.100 1.00 0.00 H new ATOM 0 HG3 LYS A 14 2.717 -4.634 3.894 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.186 -6.421 4.563 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.083 -7.599 3.626 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.207 -6.032 5.984 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.612 -7.678 6.070 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.883 -7.920 5.797 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 4.304 -8.139 4.216 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 5.005 -6.659 4.667 1.00 0.00 H new ATOM 229 N ALA A 15 4.146 -5.063 -0.247 1.00 0.00 N ATOM 230 CA ALA A 15 5.518 -5.230 -0.701 1.00 0.00 C ATOM 231 C ALA A 15 5.824 -4.274 -1.849 1.00 0.00 C ATOM 232 O ALA A 15 6.690 -4.539 -2.681 1.00 0.00 O ATOM 233 CB ALA A 15 5.762 -6.676 -1.117 1.00 0.00 C ATOM 0 H ALA A 15 3.451 -5.529 -0.830 1.00 0.00 H new ATOM 0 HA ALA A 15 6.190 -4.991 0.123 1.00 0.00 H new ATOM 0 HB1 ALA A 15 6.792 -6.789 -1.455 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.585 -7.334 -0.266 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.083 -6.941 -1.928 1.00 0.00 H new ATOM 239 N PHE A 16 5.106 -3.158 -1.890 1.00 0.00 N ATOM 240 CA PHE A 16 5.308 -2.166 -2.932 1.00 0.00 C ATOM 241 C PHE A 16 5.223 -0.755 -2.358 1.00 0.00 C ATOM 242 O PHE A 16 6.184 0.011 -2.425 1.00 0.00 O ATOM 243 CB PHE A 16 4.275 -2.348 -4.049 1.00 0.00 C ATOM 244 CG PHE A 16 4.480 -1.425 -5.216 1.00 0.00 C ATOM 245 CD1 PHE A 16 5.481 -1.670 -6.143 1.00 0.00 C ATOM 246 CD2 PHE A 16 3.668 -0.316 -5.387 1.00 0.00 C ATOM 247 CE1 PHE A 16 5.667 -0.825 -7.219 1.00 0.00 C ATOM 248 CE2 PHE A 16 3.850 0.534 -6.460 1.00 0.00 C ATOM 249 CZ PHE A 16 4.851 0.279 -7.379 1.00 0.00 C ATOM 0 H PHE A 16 4.380 -2.920 -1.214 1.00 0.00 H new ATOM 0 HA PHE A 16 6.305 -2.307 -3.350 1.00 0.00 H new ATOM 0 HB2 PHE A 16 4.312 -3.379 -4.401 1.00 0.00 H new ATOM 0 HB3 PHE A 16 3.278 -2.186 -3.640 1.00 0.00 H new ATOM 0 HD1 PHE A 16 6.122 -2.531 -6.022 1.00 0.00 H new ATOM 0 HD2 PHE A 16 2.883 -0.114 -4.673 1.00 0.00 H new ATOM 0 HE1 PHE A 16 6.450 -1.027 -7.935 1.00 0.00 H new ATOM 0 HE2 PHE A 16 3.211 1.397 -6.581 1.00 0.00 H new ATOM 0 HZ PHE A 16 4.995 0.941 -8.220 1.00 0.00 H new ATOM 259 N VAL A 17 4.086 -0.426 -1.762 1.00 0.00 N ATOM 260 CA VAL A 17 3.838 0.926 -1.275 1.00 0.00 C ATOM 261 C VAL A 17 4.698 1.211 -0.050 1.00 0.00 C ATOM 262 O VAL A 17 5.205 2.321 0.130 1.00 0.00 O ATOM 263 CB VAL A 17 2.348 1.143 -0.931 1.00 0.00 C ATOM 264 CG1 VAL A 17 2.088 2.582 -0.513 1.00 0.00 C ATOM 265 CG2 VAL A 17 1.468 0.756 -2.110 1.00 0.00 C ATOM 0 H VAL A 17 3.318 -1.078 -1.603 1.00 0.00 H new ATOM 0 HA VAL A 17 4.104 1.618 -2.074 1.00 0.00 H new ATOM 0 HB VAL A 17 2.097 0.500 -0.088 1.00 0.00 H new ATOM 0 HG11 VAL A 17 1.031 2.707 -0.276 1.00 0.00 H new ATOM 0 HG12 VAL A 17 2.687 2.819 0.366 1.00 0.00 H new ATOM 0 HG13 VAL A 17 2.359 3.252 -1.329 1.00 0.00 H new ATOM 0 HG21 VAL A 17 0.421 0.915 -1.850 1.00 0.00 H new ATOM 0 HG22 VAL A 17 1.725 1.370 -2.973 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.626 -0.295 -2.352 1.00 0.00 H new ATOM 275 N GLY A 18 4.895 0.183 0.760 1.00 0.00 N ATOM 276 CA GLY A 18 5.709 0.312 1.951 1.00 0.00 C ATOM 277 C GLY A 18 7.183 0.500 1.640 1.00 0.00 C ATOM 278 O GLY A 18 7.988 0.727 2.544 1.00 0.00 O ATOM 0 H GLY A 18 4.502 -0.747 0.612 1.00 0.00 H new ATOM 0 HA2 GLY A 18 5.355 1.160 2.537 1.00 0.00 H new ATOM 0 HA3 GLY A 18 5.583 -0.577 2.569 1.00 0.00 H new ATOM 282 N GLU A 19 7.543 0.405 0.366 1.00 0.00 N ATOM 283 CA GLU A 19 8.933 0.549 -0.042 1.00 0.00 C ATOM 284 C GLU A 19 9.105 1.725 -1.000 1.00 0.00 C ATOM 285 O GLU A 19 10.161 2.364 -1.025 1.00 0.00 O ATOM 286 CB GLU A 19 9.443 -0.739 -0.690 1.00 0.00 C ATOM 287 CG GLU A 19 9.249 -1.963 0.185 1.00 0.00 C ATOM 288 CD GLU A 19 9.987 -3.180 -0.331 1.00 0.00 C ATOM 289 OE1 GLU A 19 9.632 -3.687 -1.413 1.00 0.00 O ATOM 290 OE2 GLU A 19 10.937 -3.632 0.346 1.00 0.00 O ATOM 0 H GLU A 19 6.893 0.229 -0.400 1.00 0.00 H new ATOM 0 HA GLU A 19 9.523 0.747 0.853 1.00 0.00 H new ATOM 0 HB2 GLU A 19 8.926 -0.891 -1.637 1.00 0.00 H new ATOM 0 HB3 GLU A 19 10.503 -0.628 -0.920 1.00 0.00 H new ATOM 0 HG2 GLU A 19 9.591 -1.739 1.195 1.00 0.00 H new ATOM 0 HG3 GLU A 19 8.185 -2.191 0.251 1.00 0.00 H new ATOM 297 N ILE A 20 8.068 2.013 -1.781 1.00 0.00 N ATOM 298 CA ILE A 20 8.109 3.131 -2.717 1.00 0.00 C ATOM 299 C ILE A 20 8.099 4.462 -1.961 1.00 0.00 C ATOM 300 O ILE A 20 8.597 5.473 -2.449 1.00 0.00 O ATOM 301 CB ILE A 20 6.934 3.079 -3.731 1.00 0.00 C ATOM 302 CG1 ILE A 20 7.144 4.090 -4.858 1.00 0.00 C ATOM 303 CG2 ILE A 20 5.604 3.334 -3.041 1.00 0.00 C ATOM 304 CD1 ILE A 20 8.383 3.824 -5.686 1.00 0.00 C ATOM 0 H ILE A 20 7.192 1.490 -1.784 1.00 0.00 H new ATOM 0 HA ILE A 20 9.037 3.049 -3.283 1.00 0.00 H new ATOM 0 HB ILE A 20 6.912 2.077 -4.160 1.00 0.00 H new ATOM 0 HG12 ILE A 20 6.271 4.080 -5.511 1.00 0.00 H new ATOM 0 HG13 ILE A 20 7.211 5.090 -4.430 1.00 0.00 H new ATOM 0 HG21 ILE A 20 4.799 3.292 -3.775 1.00 0.00 H new ATOM 0 HG22 ILE A 20 5.439 2.574 -2.277 1.00 0.00 H new ATOM 0 HG23 ILE A 20 5.619 4.319 -2.575 1.00 0.00 H new ATOM 0 HD11 ILE A 20 8.468 4.580 -6.466 1.00 0.00 H new ATOM 0 HD12 ILE A 20 9.264 3.863 -5.045 1.00 0.00 H new ATOM 0 HD13 ILE A 20 8.310 2.837 -6.143 1.00 0.00 H new ATOM 316 N MET A 21 7.568 4.444 -0.743 1.00 0.00 N ATOM 317 CA MET A 21 7.547 5.637 0.095 1.00 0.00 C ATOM 318 C MET A 21 8.833 5.712 0.922 1.00 0.00 C ATOM 319 O MET A 21 8.835 6.116 2.086 1.00 0.00 O ATOM 320 CB MET A 21 6.309 5.633 0.996 1.00 0.00 C ATOM 321 CG MET A 21 6.022 6.979 1.648 1.00 0.00 C ATOM 322 SD MET A 21 5.742 8.293 0.440 1.00 0.00 S ATOM 323 CE MET A 21 5.458 9.692 1.522 1.00 0.00 C ATOM 0 H MET A 21 7.148 3.619 -0.315 1.00 0.00 H new ATOM 0 HA MET A 21 7.494 6.522 -0.540 1.00 0.00 H new ATOM 0 HB2 MET A 21 5.443 5.333 0.407 1.00 0.00 H new ATOM 0 HB3 MET A 21 6.440 4.882 1.775 1.00 0.00 H new ATOM 0 HG2 MET A 21 5.145 6.888 2.289 1.00 0.00 H new ATOM 0 HG3 MET A 21 6.859 7.253 2.290 1.00 0.00 H new ATOM 0 HE1 MET A 21 5.269 10.583 0.923 1.00 0.00 H new ATOM 0 HE2 MET A 21 4.595 9.492 2.156 1.00 0.00 H new ATOM 0 HE3 MET A 21 6.337 9.854 2.146 1.00 0.00 H new ATOM 333 N ASN A 22 9.926 5.291 0.305 1.00 0.00 N ATOM 334 CA ASN A 22 11.247 5.372 0.910 1.00 0.00 C ATOM 335 C ASN A 22 12.263 5.755 -0.157 1.00 0.00 C ATOM 336 O ASN A 22 12.907 6.804 -0.076 1.00 0.00 O ATOM 337 CB ASN A 22 11.637 4.036 1.554 1.00 0.00 C ATOM 338 CG ASN A 22 12.993 4.083 2.242 1.00 0.00 C ATOM 339 OD1 ASN A 22 13.093 4.402 3.426 1.00 0.00 O ATOM 340 ND2 ASN A 22 14.048 3.759 1.510 1.00 0.00 N ATOM 0 H ASN A 22 9.923 4.883 -0.630 1.00 0.00 H new ATOM 0 HA ASN A 22 11.231 6.131 1.693 1.00 0.00 H new ATOM 0 HB2 ASN A 22 10.876 3.753 2.281 1.00 0.00 H new ATOM 0 HB3 ASN A 22 11.650 3.260 0.789 1.00 0.00 H new ATOM 0 HD21 ASN A 22 14.980 3.769 1.925 1.00 0.00 H new ATOM 0 HD22 ASN A 22 13.929 3.499 0.531 1.00 0.00 H new ATOM 347 N SER A 23 12.389 4.896 -1.163 1.00 0.00 N ATOM 348 CA SER A 23 13.268 5.143 -2.301 1.00 0.00 C ATOM 349 C SER A 23 12.775 4.362 -3.516 1.00 0.00 C ATOM 350 O SER A 23 13.177 3.188 -3.676 1.00 0.00 O ATOM 351 CB SER A 23 14.711 4.747 -1.971 1.00 0.00 C ATOM 352 OG SER A 23 15.217 5.506 -0.885 1.00 0.00 O ATOM 353 OXT SER A 23 11.959 4.912 -4.284 1.00 0.00 O ATOM 0 H SER A 23 11.886 4.010 -1.213 1.00 0.00 H new ATOM 0 HA SER A 23 13.250 6.209 -2.527 1.00 0.00 H new ATOM 0 HB2 SER A 23 14.752 3.686 -1.726 1.00 0.00 H new ATOM 0 HB3 SER A 23 15.341 4.897 -2.848 1.00 0.00 H new ATOM 0 HG SER A 23 16.138 5.231 -0.695 1.00 0.00 H new