USER MOD reduce.3.24.130724 H: found=0, std=0, add=161, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 162 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 2 LYS NZ :NH3+ 160:sc= 0 (180deg=-0.41) USER MOD Single : A 5 ASN :FLIP amide:sc= -2.07! C(o=-4!,f=-2.1!) USER MOD Single : A 6 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0165) USER MOD Single : A 10 LYS NZ :NH3+ 148:sc= -0.194 (180deg=-1.49!) USER MOD ----------------------------------------------------------------- ATOM 17 N LYS A 2 4.475 1.408 -2.128 1.00 0.00 N ATOM 18 CA LYS A 2 5.776 0.976 -1.645 1.00 0.00 C ATOM 19 C LYS A 2 5.809 1.111 -0.128 1.00 0.00 C ATOM 20 O LYS A 2 5.711 2.217 0.405 1.00 0.00 O ATOM 21 CB LYS A 2 6.884 1.827 -2.282 1.00 0.00 C ATOM 22 CG LYS A 2 7.041 1.451 -3.764 1.00 0.00 C ATOM 23 CD LYS A 2 5.910 2.088 -4.582 1.00 0.00 C ATOM 24 CE LYS A 2 6.411 2.418 -5.988 1.00 0.00 C ATOM 25 NZ LYS A 2 7.051 1.213 -6.579 1.00 0.00 N1+ ATOM 0 HA LYS A 2 5.944 -0.065 -1.920 1.00 0.00 H new ATOM 0 HB2 LYS A 2 6.641 2.886 -2.190 1.00 0.00 H new ATOM 0 HB3 LYS A 2 7.825 1.669 -1.755 1.00 0.00 H new ATOM 0 HG2 LYS A 2 8.008 1.792 -4.135 1.00 0.00 H new ATOM 0 HG3 LYS A 2 7.020 0.367 -3.878 1.00 0.00 H new ATOM 0 HD2 LYS A 2 5.061 1.406 -4.639 1.00 0.00 H new ATOM 0 HD3 LYS A 2 5.558 2.994 -4.089 1.00 0.00 H new ATOM 0 HE2 LYS A 2 5.581 2.747 -6.614 1.00 0.00 H new ATOM 0 HE3 LYS A 2 7.125 3.240 -5.948 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 7.086 1.311 -7.614 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 8.018 1.116 -6.208 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 6.498 0.368 -6.329 1.00 0.00 H new ATOM 39 N ILE A 3 5.912 -0.016 0.566 1.00 0.00 N ATOM 40 CA ILE A 3 5.922 0.011 2.025 1.00 0.00 C ATOM 41 C ILE A 3 7.305 0.344 2.568 1.00 0.00 C ATOM 42 O ILE A 3 8.217 0.690 1.814 1.00 0.00 O ATOM 43 CB ILE A 3 5.430 -1.327 2.600 1.00 0.00 C ATOM 44 CG1 ILE A 3 6.152 -2.495 1.920 1.00 0.00 C ATOM 45 CG2 ILE A 3 3.927 -1.450 2.367 1.00 0.00 C ATOM 46 CD1 ILE A 3 5.470 -2.854 0.593 1.00 0.00 C ATOM 0 H ILE A 3 5.989 -0.945 0.152 1.00 0.00 H new ATOM 0 HA ILE A 3 5.239 0.799 2.341 1.00 0.00 H new ATOM 0 HB ILE A 3 5.643 -1.357 3.668 1.00 0.00 H new ATOM 0 HG12 ILE A 3 7.194 -2.230 1.739 1.00 0.00 H new ATOM 0 HG13 ILE A 3 6.154 -3.362 2.580 1.00 0.00 H new ATOM 0 HG21 ILE A 3 3.572 -2.397 2.773 1.00 0.00 H new ATOM 0 HG22 ILE A 3 3.413 -0.627 2.864 1.00 0.00 H new ATOM 0 HG23 ILE A 3 3.720 -1.413 1.297 1.00 0.00 H new ATOM 0 HD11 ILE A 3 5.998 -3.685 0.126 1.00 0.00 H new ATOM 0 HD12 ILE A 3 4.435 -3.141 0.782 1.00 0.00 H new ATOM 0 HD13 ILE A 3 5.492 -1.991 -0.072 1.00 0.00 H new ATOM 58 N LEU A 4 7.436 0.245 3.887 1.00 0.00 N ATOM 59 CA LEU A 4 8.683 0.554 4.584 1.00 0.00 C ATOM 60 C LEU A 4 9.869 -0.205 4.003 1.00 0.00 C ATOM 61 O LEU A 4 10.943 0.363 3.801 1.00 0.00 O ATOM 62 CB LEU A 4 8.531 0.154 6.054 1.00 0.00 C ATOM 63 CG LEU A 4 7.435 -0.921 6.187 1.00 0.00 C ATOM 64 CD1 LEU A 4 7.764 -1.857 7.344 1.00 0.00 C ATOM 65 CD2 LEU A 4 6.079 -0.257 6.450 1.00 0.00 C ATOM 0 H LEU A 4 6.681 -0.052 4.505 1.00 0.00 H new ATOM 0 HA LEU A 4 8.874 1.621 4.472 1.00 0.00 H new ATOM 0 HB2 LEU A 4 9.477 -0.228 6.437 1.00 0.00 H new ATOM 0 HB3 LEU A 4 8.273 1.027 6.654 1.00 0.00 H new ATOM 0 HG LEU A 4 7.388 -1.489 5.258 1.00 0.00 H new ATOM 0 HD11 LEU A 4 6.985 -2.614 7.432 1.00 0.00 H new ATOM 0 HD12 LEU A 4 8.722 -2.342 7.158 1.00 0.00 H new ATOM 0 HD13 LEU A 4 7.820 -1.285 8.270 1.00 0.00 H new ATOM 0 HD21 LEU A 4 5.310 -1.024 6.543 1.00 0.00 H new ATOM 0 HD22 LEU A 4 6.129 0.320 7.374 1.00 0.00 H new ATOM 0 HD23 LEU A 4 5.832 0.406 5.621 1.00 0.00 H new ATOM 77 N ASN A 5 9.675 -1.483 3.737 1.00 0.00 N ATOM 78 CA ASN A 5 10.753 -2.298 3.188 1.00 0.00 C ATOM 79 C ASN A 5 11.237 -1.689 1.880 1.00 0.00 C ATOM 80 O ASN A 5 12.438 -1.663 1.600 1.00 0.00 O ATOM 81 CB ASN A 5 10.283 -3.739 2.943 1.00 0.00 C ATOM 82 CG ASN A 5 9.139 -4.090 3.888 1.00 0.00 C ATOM 83 OD1 ASN A 5 7.938 -4.235 3.419 1.00 0.00 O flip ATOM 84 ND2 ASN A 5 9.340 -4.212 5.093 1.00 0.00 N flip ATOM 0 H ASN A 5 8.796 -1.978 3.888 1.00 0.00 H new ATOM 0 HA ASN A 5 11.570 -2.321 3.910 1.00 0.00 H new ATOM 0 HB2 ASN A 5 9.957 -3.852 1.909 1.00 0.00 H new ATOM 0 HB3 ASN A 5 11.113 -4.430 3.093 1.00 0.00 H new ATOM 0 HD21 ASN A 5 10.282 -4.099 5.467 1.00 0.00 H new ATOM 0 HD22 ASN A 5 8.565 -4.426 5.720 1.00 0.00 H new ATOM 91 N LYS A 6 10.301 -1.181 1.087 1.00 0.00 N ATOM 92 CA LYS A 6 10.654 -0.562 -0.181 1.00 0.00 C ATOM 93 C LYS A 6 11.480 0.690 0.066 1.00 0.00 C ATOM 94 O LYS A 6 12.536 0.873 -0.542 1.00 0.00 O ATOM 95 CB LYS A 6 9.398 -0.200 -0.964 1.00 0.00 C ATOM 96 CG LYS A 6 8.382 -1.356 -0.909 1.00 0.00 C ATOM 97 CD LYS A 6 9.067 -2.707 -1.177 1.00 0.00 C ATOM 98 CE LYS A 6 9.311 -2.879 -2.679 1.00 0.00 C ATOM 99 NZ LYS A 6 8.057 -3.326 -3.344 1.00 0.00 N1+ ATOM 0 H LYS A 6 9.303 -1.186 1.298 1.00 0.00 H new ATOM 0 HA LYS A 6 11.240 -1.273 -0.763 1.00 0.00 H new ATOM 0 HB2 LYS A 6 8.952 0.705 -0.551 1.00 0.00 H new ATOM 0 HB3 LYS A 6 9.657 0.016 -2.000 1.00 0.00 H new ATOM 0 HG2 LYS A 6 7.901 -1.376 0.069 1.00 0.00 H new ATOM 0 HG3 LYS A 6 7.597 -1.190 -1.647 1.00 0.00 H new ATOM 0 HD2 LYS A 6 10.013 -2.758 -0.638 1.00 0.00 H new ATOM 0 HD3 LYS A 6 8.444 -3.521 -0.805 1.00 0.00 H new ATOM 0 HE2 LYS A 6 9.648 -1.937 -3.112 1.00 0.00 H new ATOM 0 HE3 LYS A 6 10.103 -3.609 -2.847 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 8.258 -3.572 -4.334 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 7.680 -4.160 -2.850 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 7.355 -2.559 -3.313 1.00 0.00 H new ATOM 113 N ILE A 7 11.013 1.545 0.972 1.00 0.00 N ATOM 114 CA ILE A 7 11.763 2.757 1.281 1.00 0.00 C ATOM 115 C ILE A 7 13.101 2.356 1.866 1.00 0.00 C ATOM 116 O ILE A 7 14.144 2.923 1.534 1.00 0.00 O ATOM 117 CB ILE A 7 11.015 3.650 2.281 1.00 0.00 C ATOM 118 CG1 ILE A 7 9.501 3.425 2.195 1.00 0.00 C ATOM 119 CG2 ILE A 7 11.301 5.123 1.980 1.00 0.00 C ATOM 120 CD1 ILE A 7 9.025 3.569 0.746 1.00 0.00 C ATOM 0 H ILE A 7 10.143 1.427 1.492 1.00 0.00 H new ATOM 0 HA ILE A 7 11.894 3.329 0.362 1.00 0.00 H new ATOM 0 HB ILE A 7 11.362 3.391 3.281 1.00 0.00 H new ATOM 0 HG12 ILE A 7 9.252 2.432 2.570 1.00 0.00 H new ATOM 0 HG13 ILE A 7 8.983 4.145 2.829 1.00 0.00 H new ATOM 0 HG21 ILE A 7 10.767 5.751 2.694 1.00 0.00 H new ATOM 0 HG22 ILE A 7 12.372 5.310 2.063 1.00 0.00 H new ATOM 0 HG23 ILE A 7 10.968 5.359 0.969 1.00 0.00 H new ATOM 0 HD11 ILE A 7 7.948 3.407 0.699 1.00 0.00 H new ATOM 0 HD12 ILE A 7 9.257 4.571 0.385 1.00 0.00 H new ATOM 0 HD13 ILE A 7 9.531 2.832 0.122 1.00 0.00 H new ATOM 132 N LEU A 8 13.067 1.345 2.722 1.00 0.00 N ATOM 133 CA LEU A 8 14.286 0.839 3.340 1.00 0.00 C ATOM 134 C LEU A 8 15.263 0.437 2.250 1.00 0.00 C ATOM 135 O LEU A 8 16.465 0.695 2.339 1.00 0.00 O ATOM 136 CB LEU A 8 13.980 -0.377 4.219 1.00 0.00 C ATOM 137 CG LEU A 8 14.218 -0.040 5.690 1.00 0.00 C ATOM 138 CD1 LEU A 8 15.684 0.342 5.883 1.00 0.00 C ATOM 139 CD2 LEU A 8 13.310 1.120 6.113 1.00 0.00 C ATOM 0 H LEU A 8 12.215 0.861 3.004 1.00 0.00 H new ATOM 0 HA LEU A 8 14.718 1.621 3.964 1.00 0.00 H new ATOM 0 HB2 LEU A 8 12.946 -0.689 4.073 1.00 0.00 H new ATOM 0 HB3 LEU A 8 14.611 -1.216 3.924 1.00 0.00 H new ATOM 0 HG LEU A 8 13.985 -0.907 6.308 1.00 0.00 H new ATOM 0 HD11 LEU A 8 15.862 0.584 6.931 1.00 0.00 H new ATOM 0 HD12 LEU A 8 16.319 -0.494 5.591 1.00 0.00 H new ATOM 0 HD13 LEU A 8 15.918 1.209 5.265 1.00 0.00 H new ATOM 0 HD21 LEU A 8 13.485 1.355 7.163 1.00 0.00 H new ATOM 0 HD22 LEU A 8 13.531 1.996 5.503 1.00 0.00 H new ATOM 0 HD23 LEU A 8 12.267 0.835 5.974 1.00 0.00 H new ATOM 151 N GLY A 9 14.725 -0.183 1.209 1.00 0.00 N ATOM 152 CA GLY A 9 15.542 -0.609 0.084 1.00 0.00 C ATOM 153 C GLY A 9 16.327 0.575 -0.459 1.00 0.00 C ATOM 154 O GLY A 9 17.472 0.426 -0.898 1.00 0.00 O ATOM 0 H GLY A 9 13.732 -0.401 1.121 1.00 0.00 H new ATOM 0 HA2 GLY A 9 16.226 -1.398 0.397 1.00 0.00 H new ATOM 0 HA3 GLY A 9 14.910 -1.028 -0.699 1.00 0.00 H new ATOM 158 N LYS A 10 15.728 1.762 -0.384 1.00 0.00 N ATOM 159 CA LYS A 10 16.407 2.969 -0.832 1.00 0.00 C ATOM 160 C LYS A 10 17.640 3.179 0.031 1.00 0.00 C ATOM 161 O LYS A 10 18.708 3.539 -0.464 1.00 0.00 O ATOM 162 CB LYS A 10 15.475 4.181 -0.716 1.00 0.00 C ATOM 163 CG LYS A 10 15.714 5.125 -1.894 1.00 0.00 C ATOM 164 CD LYS A 10 16.978 5.961 -1.647 1.00 0.00 C ATOM 165 CE LYS A 10 17.766 6.096 -2.946 1.00 0.00 C ATOM 166 NZ LYS A 10 16.829 6.331 -4.074 1.00 0.00 N1+ ATOM 0 H LYS A 10 14.786 1.910 -0.022 1.00 0.00 H new ATOM 0 HA LYS A 10 16.696 2.860 -1.877 1.00 0.00 H new ATOM 0 HB2 LYS A 10 14.435 3.853 -0.704 1.00 0.00 H new ATOM 0 HB3 LYS A 10 15.655 4.703 0.224 1.00 0.00 H new ATOM 0 HG2 LYS A 10 15.821 4.551 -2.815 1.00 0.00 H new ATOM 0 HG3 LYS A 10 14.854 5.781 -2.026 1.00 0.00 H new ATOM 0 HD2 LYS A 10 16.706 6.947 -1.271 1.00 0.00 H new ATOM 0 HD3 LYS A 10 17.595 5.488 -0.883 1.00 0.00 H new ATOM 0 HE2 LYS A 10 18.474 6.921 -2.870 1.00 0.00 H new ATOM 0 HE3 LYS A 10 18.348 5.192 -3.126 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 17.289 6.930 -4.789 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 16.566 5.421 -4.502 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 15.974 6.807 -3.722 1.00 0.00 H new ATOM 180 N ILE A 11 17.482 2.915 1.321 1.00 0.00 N ATOM 181 CA ILE A 11 18.587 3.040 2.260 1.00 0.00 C ATOM 182 C ILE A 11 19.598 1.944 1.962 1.00 0.00 C ATOM 183 O ILE A 11 20.803 2.194 1.871 1.00 0.00 O ATOM 184 CB ILE A 11 18.075 2.915 3.702 1.00 0.00 C ATOM 185 CG1 ILE A 11 16.700 3.581 3.822 1.00 0.00 C ATOM 186 CG2 ILE A 11 19.051 3.603 4.659 1.00 0.00 C ATOM 187 CD1 ILE A 11 16.750 4.992 3.234 1.00 0.00 C ATOM 0 H ILE A 11 16.602 2.614 1.740 1.00 0.00 H new ATOM 0 HA ILE A 11 19.058 4.017 2.152 1.00 0.00 H new ATOM 0 HB ILE A 11 17.994 1.859 3.960 1.00 0.00 H new ATOM 0 HG12 ILE A 11 15.952 2.986 3.298 1.00 0.00 H new ATOM 0 HG13 ILE A 11 16.398 3.625 4.868 1.00 0.00 H new ATOM 0 HG21 ILE A 11 18.684 3.512 5.681 1.00 0.00 H new ATOM 0 HG22 ILE A 11 20.030 3.130 4.582 1.00 0.00 H new ATOM 0 HG23 ILE A 11 19.135 4.658 4.397 1.00 0.00 H new ATOM 0 HD11 ILE A 11 15.769 5.458 3.323 1.00 0.00 H new ATOM 0 HD12 ILE A 11 17.485 5.586 3.777 1.00 0.00 H new ATOM 0 HD13 ILE A 11 17.032 4.938 2.182 1.00 0.00 H new ATOM 199 N LEU A 12 19.094 0.728 1.783 1.00 0.00 N ATOM 200 CA LEU A 12 19.954 -0.403 1.468 1.00 0.00 C ATOM 201 C LEU A 12 20.808 -0.067 0.261 1.00 0.00 C ATOM 202 O LEU A 12 21.995 -0.378 0.220 1.00 0.00 O ATOM 203 CB LEU A 12 19.121 -1.650 1.153 1.00 0.00 C ATOM 204 CG LEU A 12 18.903 -2.480 2.421 1.00 0.00 C ATOM 205 CD1 LEU A 12 20.251 -2.851 3.045 1.00 0.00 C ATOM 206 CD2 LEU A 12 18.100 -1.661 3.425 1.00 0.00 C ATOM 0 H LEU A 12 18.102 0.503 1.850 1.00 0.00 H new ATOM 0 HA LEU A 12 20.584 -0.607 2.334 1.00 0.00 H new ATOM 0 HB2 LEU A 12 18.159 -1.356 0.733 1.00 0.00 H new ATOM 0 HB3 LEU A 12 19.627 -2.252 0.399 1.00 0.00 H new ATOM 0 HG LEU A 12 18.363 -3.391 2.162 1.00 0.00 H new ATOM 0 HD11 LEU A 12 20.085 -3.441 3.946 1.00 0.00 H new ATOM 0 HD12 LEU A 12 20.834 -3.434 2.332 1.00 0.00 H new ATOM 0 HD13 LEU A 12 20.795 -1.942 3.302 1.00 0.00 H new ATOM 0 HD21 LEU A 12 17.942 -2.248 4.330 1.00 0.00 H new ATOM 0 HD22 LEU A 12 18.647 -0.752 3.673 1.00 0.00 H new ATOM 0 HD23 LEU A 12 17.136 -1.397 2.991 1.00 0.00 H new ATOM 218 N ARG A 13 20.193 0.573 -0.719 1.00 0.00 N ATOM 219 CA ARG A 13 20.914 0.948 -1.929 1.00 0.00 C ATOM 220 C ARG A 13 22.172 1.713 -1.545 1.00 0.00 C ATOM 221 O ARG A 13 23.230 1.531 -2.153 1.00 0.00 O ATOM 222 CB ARG A 13 20.020 1.818 -2.826 1.00 0.00 C ATOM 223 CG ARG A 13 20.545 1.813 -4.269 1.00 0.00 C ATOM 224 CD ARG A 13 20.357 0.425 -4.886 1.00 0.00 C ATOM 225 NE ARG A 13 20.047 0.535 -6.310 1.00 0.00 N ATOM 226 CZ ARG A 13 21.012 0.671 -7.229 1.00 0.00 C ATOM 227 NH1 ARG A 13 20.704 0.689 -8.493 1.00 0.00 N1+ ATOM 228 NH2 ARG A 13 22.258 0.794 -6.854 1.00 0.00 N ATOM 0 H ARG A 13 19.209 0.842 -0.705 1.00 0.00 H new ATOM 0 HA ARG A 13 21.190 0.050 -2.481 1.00 0.00 H new ATOM 0 HB2 ARG A 13 18.997 1.444 -2.803 1.00 0.00 H new ATOM 0 HB3 ARG A 13 19.995 2.839 -2.445 1.00 0.00 H new ATOM 0 HG2 ARG A 13 20.014 2.559 -4.861 1.00 0.00 H new ATOM 0 HG3 ARG A 13 21.600 2.087 -4.283 1.00 0.00 H new ATOM 0 HD2 ARG A 13 21.263 -0.166 -4.750 1.00 0.00 H new ATOM 0 HD3 ARG A 13 19.553 -0.102 -4.372 1.00 0.00 H new ATOM 0 HE ARG A 13 19.073 0.508 -6.611 1.00 0.00 H new ATOM 0 HH11 ARG A 13 19.730 0.600 -8.782 1.00 0.00 H new ATOM 0 HH12 ARG A 13 21.437 0.792 -9.195 1.00 0.00 H new ATOM 0 HH21 ARG A 13 22.495 0.786 -5.862 1.00 0.00 H new ATOM 0 HH22 ARG A 13 22.993 0.898 -7.553 1.00 0.00 H new ATOM 242 N LEU A 14 22.061 2.538 -0.510 1.00 0.00 N ATOM 243 CA LEU A 14 23.207 3.290 -0.034 1.00 0.00 C ATOM 244 C LEU A 14 24.143 2.332 0.673 1.00 0.00 C ATOM 245 O LEU A 14 25.346 2.296 0.411 1.00 0.00 O ATOM 246 CB LEU A 14 22.764 4.397 0.931 1.00 0.00 C ATOM 247 CG LEU A 14 21.476 5.061 0.431 1.00 0.00 C ATOM 248 CD1 LEU A 14 21.192 6.319 1.256 1.00 0.00 C ATOM 249 CD2 LEU A 14 21.640 5.442 -1.040 1.00 0.00 C ATOM 0 H LEU A 14 21.197 2.700 0.008 1.00 0.00 H new ATOM 0 HA LEU A 14 23.713 3.761 -0.877 1.00 0.00 H new ATOM 0 HB2 LEU A 14 22.602 3.978 1.924 1.00 0.00 H new ATOM 0 HB3 LEU A 14 23.553 5.144 1.024 1.00 0.00 H new ATOM 0 HG LEU A 14 20.644 4.365 0.537 1.00 0.00 H new ATOM 0 HD11 LEU A 14 20.276 6.789 0.899 1.00 0.00 H new ATOM 0 HD12 LEU A 14 21.075 6.047 2.305 1.00 0.00 H new ATOM 0 HD13 LEU A 14 22.023 7.017 1.152 1.00 0.00 H new ATOM 0 HD21 LEU A 14 20.725 5.914 -1.398 1.00 0.00 H new ATOM 0 HD22 LEU A 14 22.473 6.138 -1.145 1.00 0.00 H new ATOM 0 HD23 LEU A 14 21.839 4.546 -1.628 1.00 0.00 H new ATOM 261 N ALA A 15 23.561 1.525 1.545 1.00 0.00 N ATOM 262 CA ALA A 15 24.325 0.526 2.272 1.00 0.00 C ATOM 263 C ALA A 15 25.071 -0.339 1.272 1.00 0.00 C ATOM 264 O ALA A 15 26.214 -0.737 1.497 1.00 0.00 O ATOM 265 CB ALA A 15 23.385 -0.341 3.113 1.00 0.00 C ATOM 0 H ALA A 15 22.565 1.542 1.766 1.00 0.00 H new ATOM 0 HA ALA A 15 25.034 1.016 2.939 1.00 0.00 H new ATOM 0 HB1 ALA A 15 23.966 -1.087 3.655 1.00 0.00 H new ATOM 0 HB2 ALA A 15 22.849 0.288 3.824 1.00 0.00 H new ATOM 0 HB3 ALA A 15 22.670 -0.842 2.460 1.00 0.00 H new ATOM 271 N ALA A 16 24.413 -0.594 0.147 1.00 0.00 N ATOM 272 CA ALA A 16 25.004 -1.378 -0.921 1.00 0.00 C ATOM 273 C ALA A 16 26.085 -0.546 -1.576 1.00 0.00 C ATOM 274 O ALA A 16 27.177 -1.033 -1.864 1.00 0.00 O ATOM 275 CB ALA A 16 23.944 -1.763 -1.956 1.00 0.00 C ATOM 0 H ALA A 16 23.467 -0.266 -0.046 1.00 0.00 H new ATOM 0 HA ALA A 16 25.426 -2.296 -0.513 1.00 0.00 H new ATOM 0 HB1 ALA A 16 24.406 -2.351 -2.749 1.00 0.00 H new ATOM 0 HB2 ALA A 16 23.164 -2.353 -1.475 1.00 0.00 H new ATOM 0 HB3 ALA A 16 23.506 -0.860 -2.382 1.00 0.00 H new ATOM 281 N ALA A 17 25.776 0.729 -1.784 1.00 0.00 N ATOM 282 CA ALA A 17 26.743 1.636 -2.374 1.00 0.00 C ATOM 283 C ALA A 17 27.978 1.673 -1.488 1.00 0.00 C ATOM 284 O ALA A 17 29.109 1.554 -1.966 1.00 0.00 O ATOM 285 CB ALA A 17 26.153 3.044 -2.502 1.00 0.00 C ATOM 0 H ALA A 17 24.876 1.150 -1.555 1.00 0.00 H new ATOM 0 HA ALA A 17 27.007 1.285 -3.372 1.00 0.00 H new ATOM 0 HB1 ALA A 17 26.893 3.710 -2.946 1.00 0.00 H new ATOM 0 HB2 ALA A 17 25.267 3.011 -3.136 1.00 0.00 H new ATOM 0 HB3 ALA A 17 25.878 3.415 -1.514 1.00 0.00 H new ATOM 291 N PHE A 18 27.743 1.817 -0.187 1.00 0.00 N ATOM 292 CA PHE A 18 28.826 1.846 0.789 1.00 0.00 C ATOM 293 C PHE A 18 29.328 0.427 1.049 1.00 0.00 C ATOM 294 O PHE A 18 30.167 0.202 1.922 1.00 0.00 O ATOM 295 CB PHE A 18 28.336 2.456 2.113 1.00 0.00 C ATOM 296 CG PHE A 18 27.546 3.721 1.863 1.00 0.00 C ATOM 297 CD1 PHE A 18 27.890 4.575 0.808 1.00 0.00 C ATOM 298 CD2 PHE A 18 26.470 4.043 2.697 1.00 0.00 C ATOM 299 CE1 PHE A 18 27.164 5.745 0.589 1.00 0.00 C ATOM 300 CE2 PHE A 18 25.739 5.217 2.476 1.00 0.00 C ATOM 301 CZ PHE A 18 26.089 6.067 1.419 1.00 0.00 C ATOM 0 H PHE A 18 26.811 1.915 0.215 1.00 0.00 H new ATOM 0 HA PHE A 18 29.636 2.456 0.389 1.00 0.00 H new ATOM 0 HB2 PHE A 18 27.716 1.734 2.644 1.00 0.00 H new ATOM 0 HB3 PHE A 18 29.189 2.676 2.755 1.00 0.00 H new ATOM 0 HD1 PHE A 18 28.720 4.327 0.162 1.00 0.00 H new ATOM 0 HD2 PHE A 18 26.203 3.386 3.512 1.00 0.00 H new ATOM 0 HE1 PHE A 18 27.434 6.403 -0.224 1.00 0.00 H new ATOM 0 HE2 PHE A 18 24.908 5.466 3.119 1.00 0.00 H new ATOM 0 HZ PHE A 18 25.526 6.973 1.246 1.00 0.00 H new