USER MOD reduce.3.24.130724 H: found=0, std=0, add=179, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 177 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 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 HIS : no HD1:sc= -0.125 X(o=-0.13,f=-0.61) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -2.712 -15.950 3.873 1.00 0.00 N ATOM 2 CA GLY A 1 -1.260 -15.996 3.907 1.00 0.00 C ATOM 3 C GLY A 1 -0.723 -14.588 4.011 1.00 0.00 C ATOM 4 O GLY A 1 -0.764 -14.040 5.102 1.00 0.00 O ATOM 0 H1 GLY A 1 -3.088 -16.917 3.801 1.00 0.00 H new ATOM 0 H2 GLY A 1 -3.066 -15.504 4.744 1.00 0.00 H new ATOM 0 H3 GLY A 1 -3.023 -15.396 3.050 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -0.922 -16.591 4.756 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -0.878 -16.479 3.007 1.00 0.00 H new ATOM 9 N LEU A 2 -0.230 -13.982 2.904 1.00 0.00 N ATOM 10 CA LEU A 2 0.302 -12.622 2.983 1.00 0.00 C ATOM 11 C LEU A 2 0.176 -11.898 1.657 1.00 0.00 C ATOM 12 O LEU A 2 1.090 -11.174 1.292 1.00 0.00 O ATOM 13 CB LEU A 2 1.772 -12.657 3.491 1.00 0.00 C ATOM 14 CG LEU A 2 2.716 -13.515 2.589 1.00 0.00 C ATOM 15 CD1 LEU A 2 4.144 -12.901 2.549 1.00 0.00 C ATOM 16 CD2 LEU A 2 2.806 -14.991 3.071 1.00 0.00 C ATOM 0 H LEU A 2 -0.194 -14.407 1.977 1.00 0.00 H new ATOM 0 HA LEU A 2 -0.292 -12.056 3.701 1.00 0.00 H new ATOM 0 HB2 LEU A 2 2.156 -11.638 3.542 1.00 0.00 H new ATOM 0 HB3 LEU A 2 1.789 -13.055 4.506 1.00 0.00 H new ATOM 0 HG LEU A 2 2.284 -13.509 1.588 1.00 0.00 H new ATOM 0 HD11 LEU A 2 4.786 -13.513 1.916 1.00 0.00 H new ATOM 0 HD12 LEU A 2 4.094 -11.890 2.145 1.00 0.00 H new ATOM 0 HD13 LEU A 2 4.555 -12.869 3.558 1.00 0.00 H new ATOM 0 HD21 LEU A 2 3.473 -15.548 2.414 1.00 0.00 H new ATOM 0 HD22 LEU A 2 3.194 -15.018 4.089 1.00 0.00 H new ATOM 0 HD23 LEU A 2 1.814 -15.442 3.048 1.00 0.00 H new ATOM 28 N LYS A 3 -0.955 -12.084 0.934 1.00 0.00 N ATOM 29 CA LYS A 3 -1.155 -11.422 -0.358 1.00 0.00 C ATOM 30 C LYS A 3 -2.219 -10.357 -0.228 1.00 0.00 C ATOM 31 O LYS A 3 -1.964 -9.226 -0.608 1.00 0.00 O ATOM 32 CB LYS A 3 -1.549 -12.460 -1.443 1.00 0.00 C ATOM 33 CG LYS A 3 -1.648 -11.804 -2.849 1.00 0.00 C ATOM 34 CD LYS A 3 -1.979 -12.855 -3.943 1.00 0.00 C ATOM 35 CE LYS A 3 -2.135 -12.228 -5.359 1.00 0.00 C ATOM 36 NZ LYS A 3 -0.894 -11.599 -5.870 1.00 0.00 N ATOM 0 H LYS A 3 -1.728 -12.681 1.227 1.00 0.00 H new ATOM 0 HA LYS A 3 -0.221 -10.950 -0.663 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -0.811 -13.262 -1.466 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -2.506 -12.914 -1.184 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -2.418 -11.033 -2.839 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -0.706 -11.311 -3.089 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -1.189 -13.606 -3.969 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -2.901 -13.371 -3.676 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -2.454 -13.002 -6.057 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -2.927 -11.479 -5.330 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -1.070 -11.203 -6.815 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -0.599 -10.838 -5.225 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -0.141 -12.314 -5.929 1.00 0.00 H new ATOM 50 N GLU A 4 -3.420 -10.678 0.305 1.00 0.00 N ATOM 51 CA GLU A 4 -4.425 -9.638 0.505 1.00 0.00 C ATOM 52 C GLU A 4 -3.868 -8.657 1.512 1.00 0.00 C ATOM 53 O GLU A 4 -3.985 -7.462 1.292 1.00 0.00 O ATOM 54 CB GLU A 4 -5.779 -10.193 1.032 1.00 0.00 C ATOM 55 CG GLU A 4 -6.567 -10.978 -0.053 1.00 0.00 C ATOM 56 CD GLU A 4 -5.794 -12.161 -0.577 1.00 0.00 C ATOM 57 OE1 GLU A 4 -5.587 -13.126 0.207 1.00 0.00 O ATOM 58 OE2 GLU A 4 -5.379 -12.136 -1.768 1.00 0.00 O ATOM 0 H GLU A 4 -3.700 -11.616 0.592 1.00 0.00 H new ATOM 0 HA GLU A 4 -4.632 -9.171 -0.458 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -5.592 -10.847 1.884 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.391 -9.366 1.393 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.513 -11.321 0.365 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -6.808 -10.309 -0.879 1.00 0.00 H new ATOM 65 N ILE A 5 -3.254 -9.139 2.617 1.00 0.00 N ATOM 66 CA ILE A 5 -2.725 -8.214 3.618 1.00 0.00 C ATOM 67 C ILE A 5 -1.702 -7.331 2.941 1.00 0.00 C ATOM 68 O ILE A 5 -1.792 -6.121 3.075 1.00 0.00 O ATOM 69 CB ILE A 5 -2.100 -8.934 4.856 1.00 0.00 C ATOM 70 CG1 ILE A 5 -3.211 -9.676 5.664 1.00 0.00 C ATOM 71 CG2 ILE A 5 -1.334 -7.920 5.756 1.00 0.00 C ATOM 72 CD1 ILE A 5 -2.664 -10.599 6.788 1.00 0.00 C ATOM 0 H ILE A 5 -3.120 -10.129 2.825 1.00 0.00 H new ATOM 0 HA ILE A 5 -3.553 -7.624 4.012 1.00 0.00 H new ATOM 0 HB ILE A 5 -1.381 -9.673 4.504 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -3.879 -8.937 6.107 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -3.809 -10.274 4.976 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -0.907 -8.443 6.612 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -0.535 -7.454 5.180 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -2.023 -7.152 6.107 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -3.497 -11.078 7.303 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -2.020 -11.362 6.351 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -2.091 -10.005 7.500 1.00 0.00 H new ATOM 84 N PHE A 6 -0.718 -7.912 2.220 1.00 0.00 N ATOM 85 CA PHE A 6 0.316 -7.074 1.621 1.00 0.00 C ATOM 86 C PHE A 6 -0.325 -6.149 0.612 1.00 0.00 C ATOM 87 O PHE A 6 -0.257 -4.944 0.793 1.00 0.00 O ATOM 88 CB PHE A 6 1.451 -7.883 0.927 1.00 0.00 C ATOM 89 CG PHE A 6 2.504 -8.482 1.877 1.00 0.00 C ATOM 90 CD1 PHE A 6 2.248 -8.744 3.228 1.00 0.00 C ATOM 91 CD2 PHE A 6 3.776 -8.769 1.365 1.00 0.00 C ATOM 92 CE1 PHE A 6 3.265 -9.213 4.066 1.00 0.00 C ATOM 93 CE2 PHE A 6 4.794 -9.241 2.197 1.00 0.00 C ATOM 94 CZ PHE A 6 4.540 -9.458 3.553 1.00 0.00 C ATOM 0 H PHE A 6 -0.627 -8.913 2.049 1.00 0.00 H new ATOM 0 HA PHE A 6 0.783 -6.517 2.434 1.00 0.00 H new ATOM 0 HB2 PHE A 6 1.000 -8.693 0.354 1.00 0.00 H new ATOM 0 HB3 PHE A 6 1.957 -7.231 0.215 1.00 0.00 H new ATOM 0 HD1 PHE A 6 1.257 -8.583 3.627 1.00 0.00 H new ATOM 0 HD2 PHE A 6 3.972 -8.623 0.313 1.00 0.00 H new ATOM 0 HE1 PHE A 6 3.063 -9.386 5.113 1.00 0.00 H new ATOM 0 HE2 PHE A 6 5.776 -9.438 1.792 1.00 0.00 H new ATOM 0 HZ PHE A 6 5.327 -9.814 4.202 1.00 0.00 H new ATOM 104 N LYS A 7 -0.932 -6.695 -0.465 1.00 0.00 N ATOM 105 CA LYS A 7 -1.369 -5.845 -1.571 1.00 0.00 C ATOM 106 C LYS A 7 -2.359 -4.826 -1.061 1.00 0.00 C ATOM 107 O LYS A 7 -2.118 -3.644 -1.246 1.00 0.00 O ATOM 108 CB LYS A 7 -1.924 -6.678 -2.766 1.00 0.00 C ATOM 109 CG LYS A 7 -1.984 -5.909 -4.121 1.00 0.00 C ATOM 110 CD LYS A 7 -3.180 -4.927 -4.258 1.00 0.00 C ATOM 111 CE LYS A 7 -3.075 -4.033 -5.528 1.00 0.00 C ATOM 112 NZ LYS A 7 -3.004 -4.798 -6.794 1.00 0.00 N ATOM 0 H LYS A 7 -1.122 -7.690 -0.583 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.506 -5.311 -1.968 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -1.303 -7.564 -2.894 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.926 -7.025 -2.515 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.057 -5.350 -4.247 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.032 -6.635 -4.933 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -4.110 -5.495 -4.293 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.228 -4.292 -3.373 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.937 -3.367 -5.565 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -2.189 -3.403 -5.445 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -2.936 -4.138 -7.595 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -2.166 -5.414 -6.781 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -3.860 -5.380 -6.897 1.00 0.00 H new ATOM 126 N ALA A 8 -3.474 -5.242 -0.422 1.00 0.00 N ATOM 127 CA ALA A 8 -4.460 -4.255 0.017 1.00 0.00 C ATOM 128 C ALA A 8 -3.835 -3.285 0.993 1.00 0.00 C ATOM 129 O ALA A 8 -4.027 -2.089 0.840 1.00 0.00 O ATOM 130 CB ALA A 8 -5.698 -4.903 0.692 1.00 0.00 C ATOM 0 H ALA A 8 -3.701 -6.214 -0.210 1.00 0.00 H new ATOM 0 HA ALA A 8 -4.794 -3.736 -0.882 1.00 0.00 H new ATOM 0 HB1 ALA A 8 -6.396 -4.123 0.997 1.00 0.00 H new ATOM 0 HB2 ALA A 8 -6.189 -5.573 -0.014 1.00 0.00 H new ATOM 0 HB3 ALA A 8 -5.380 -5.469 1.568 1.00 0.00 H new ATOM 136 N GLY A 9 -3.091 -3.785 2.006 1.00 0.00 N ATOM 137 CA GLY A 9 -2.533 -2.886 3.011 1.00 0.00 C ATOM 138 C GLY A 9 -1.645 -1.853 2.363 1.00 0.00 C ATOM 139 O GLY A 9 -1.962 -0.675 2.423 1.00 0.00 O ATOM 0 H GLY A 9 -2.875 -4.773 2.138 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -3.339 -2.392 3.553 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -1.961 -3.458 3.742 1.00 0.00 H new ATOM 143 N LEU A 10 -0.525 -2.282 1.735 1.00 0.00 N ATOM 144 CA LEU A 10 0.374 -1.307 1.122 1.00 0.00 C ATOM 145 C LEU A 10 -0.360 -0.528 0.059 1.00 0.00 C ATOM 146 O LEU A 10 -0.038 0.634 -0.117 1.00 0.00 O ATOM 147 CB LEU A 10 1.693 -1.939 0.583 1.00 0.00 C ATOM 148 CG LEU A 10 1.547 -2.756 -0.739 1.00 0.00 C ATOM 149 CD1 LEU A 10 1.743 -1.873 -2.006 1.00 0.00 C ATOM 150 CD2 LEU A 10 2.568 -3.928 -0.776 1.00 0.00 C ATOM 0 H LEU A 10 -0.240 -3.257 1.647 1.00 0.00 H new ATOM 0 HA LEU A 10 0.691 -0.617 1.904 1.00 0.00 H new ATOM 0 HB2 LEU A 10 2.419 -1.142 0.421 1.00 0.00 H new ATOM 0 HB3 LEU A 10 2.104 -2.593 1.352 1.00 0.00 H new ATOM 0 HG LEU A 10 0.530 -3.147 -0.750 1.00 0.00 H new ATOM 0 HD11 LEU A 10 1.632 -2.488 -2.899 1.00 0.00 H new ATOM 0 HD12 LEU A 10 0.995 -1.080 -2.016 1.00 0.00 H new ATOM 0 HD13 LEU A 10 2.740 -1.432 -1.991 1.00 0.00 H new ATOM 0 HD21 LEU A 10 2.449 -4.485 -1.706 1.00 0.00 H new ATOM 0 HD22 LEU A 10 3.581 -3.530 -0.718 1.00 0.00 H new ATOM 0 HD23 LEU A 10 2.390 -4.592 0.070 1.00 0.00 H new ATOM 162 N GLY A 11 -1.340 -1.121 -0.661 1.00 0.00 N ATOM 163 CA GLY A 11 -2.032 -0.378 -1.710 1.00 0.00 C ATOM 164 C GLY A 11 -2.700 0.845 -1.132 1.00 0.00 C ATOM 165 O GLY A 11 -2.562 1.925 -1.683 1.00 0.00 O ATOM 0 H GLY A 11 -1.654 -2.083 -0.533 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -1.323 -0.082 -2.484 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -2.776 -1.016 -2.187 1.00 0.00 H new ATOM 169 N SER A 12 -3.440 0.686 -0.013 1.00 0.00 N ATOM 170 CA SER A 12 -4.103 1.840 0.586 1.00 0.00 C ATOM 171 C SER A 12 -3.081 2.793 1.164 1.00 0.00 C ATOM 172 O SER A 12 -3.203 3.991 0.959 1.00 0.00 O ATOM 173 CB SER A 12 -5.070 1.411 1.720 1.00 0.00 C ATOM 174 OG SER A 12 -5.712 2.582 2.253 1.00 0.00 O ATOM 0 H SER A 12 -3.584 -0.200 0.471 1.00 0.00 H new ATOM 0 HA SER A 12 -4.672 2.331 -0.204 1.00 0.00 H new ATOM 0 HB2 SER A 12 -5.815 0.714 1.336 1.00 0.00 H new ATOM 0 HB3 SER A 12 -4.522 0.891 2.506 1.00 0.00 H new ATOM 0 HG SER A 12 -6.327 2.320 2.970 1.00 0.00 H new ATOM 180 N LEU A 13 -2.073 2.279 1.905 1.00 0.00 N ATOM 181 CA LEU A 13 -1.146 3.176 2.593 1.00 0.00 C ATOM 182 C LEU A 13 -0.281 3.896 1.585 1.00 0.00 C ATOM 183 O LEU A 13 -0.233 5.114 1.636 1.00 0.00 O ATOM 184 CB LEU A 13 -0.246 2.437 3.624 1.00 0.00 C ATOM 185 CG LEU A 13 -1.025 1.774 4.802 1.00 0.00 C ATOM 186 CD1 LEU A 13 -0.061 0.869 5.620 1.00 0.00 C ATOM 187 CD2 LEU A 13 -1.684 2.820 5.747 1.00 0.00 C ATOM 0 H LEU A 13 -1.892 1.283 2.034 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.751 3.892 3.149 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.325 1.668 3.104 1.00 0.00 H new ATOM 0 HB3 LEU A 13 0.473 3.146 4.034 1.00 0.00 H new ATOM 0 HG LEU A 13 -1.828 1.180 4.366 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -0.606 0.406 6.443 1.00 0.00 H new ATOM 0 HD12 LEU A 13 0.346 0.092 4.973 1.00 0.00 H new ATOM 0 HD13 LEU A 13 0.754 1.473 6.019 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -2.213 2.304 6.549 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.913 3.461 6.175 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -2.389 3.429 5.181 1.00 0.00 H new ATOM 199 N VAL A 14 0.413 3.183 0.668 1.00 0.00 N ATOM 200 CA VAL A 14 1.318 3.861 -0.262 1.00 0.00 C ATOM 201 C VAL A 14 0.624 5.034 -0.911 1.00 0.00 C ATOM 202 O VAL A 14 1.266 6.050 -1.119 1.00 0.00 O ATOM 203 CB VAL A 14 1.924 2.923 -1.354 1.00 0.00 C ATOM 204 CG1 VAL A 14 0.901 2.552 -2.464 1.00 0.00 C ATOM 205 CG2 VAL A 14 3.175 3.568 -2.015 1.00 0.00 C ATOM 0 H VAL A 14 0.361 2.170 0.560 1.00 0.00 H new ATOM 0 HA VAL A 14 2.158 4.210 0.339 1.00 0.00 H new ATOM 0 HB VAL A 14 2.209 2.008 -0.835 1.00 0.00 H new ATOM 0 HG11 VAL A 14 1.378 1.899 -3.195 1.00 0.00 H new ATOM 0 HG12 VAL A 14 0.050 2.037 -2.017 1.00 0.00 H new ATOM 0 HG13 VAL A 14 0.556 3.460 -2.959 1.00 0.00 H new ATOM 0 HG21 VAL A 14 3.576 2.893 -2.771 1.00 0.00 H new ATOM 0 HG22 VAL A 14 2.894 4.511 -2.483 1.00 0.00 H new ATOM 0 HG23 VAL A 14 3.934 3.753 -1.255 1.00 0.00 H new ATOM 215 N LYS A 15 -0.686 4.932 -1.231 1.00 0.00 N ATOM 216 CA LYS A 15 -1.360 6.070 -1.848 1.00 0.00 C ATOM 217 C LYS A 15 -1.322 7.225 -0.874 1.00 0.00 C ATOM 218 O LYS A 15 -0.779 8.262 -1.217 1.00 0.00 O ATOM 219 CB LYS A 15 -2.823 5.745 -2.262 1.00 0.00 C ATOM 220 CG LYS A 15 -2.873 4.756 -3.461 1.00 0.00 C ATOM 221 CD LYS A 15 -4.282 4.134 -3.676 1.00 0.00 C ATOM 222 CE LYS A 15 -5.378 5.189 -3.991 1.00 0.00 C ATOM 223 NZ LYS A 15 -6.673 4.542 -4.306 1.00 0.00 N ATOM 0 H LYS A 15 -1.266 4.108 -1.077 1.00 0.00 H new ATOM 0 HA LYS A 15 -0.838 6.328 -2.769 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -3.355 5.316 -1.413 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -3.340 6.667 -2.529 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -2.570 5.278 -4.369 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -2.150 3.957 -3.296 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.233 3.415 -4.494 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -4.567 3.580 -2.782 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -5.500 5.856 -3.137 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -5.062 5.804 -4.833 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -7.385 5.272 -4.512 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -6.560 3.925 -5.135 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -6.985 3.975 -3.492 1.00 0.00 H new ATOM 237 N GLY A 16 -1.882 7.077 0.346 1.00 0.00 N ATOM 238 CA GLY A 16 -1.920 8.212 1.267 1.00 0.00 C ATOM 239 C GLY A 16 -0.544 8.702 1.653 1.00 0.00 C ATOM 240 O GLY A 16 -0.371 9.901 1.810 1.00 0.00 O ATOM 0 H GLY A 16 -2.297 6.214 0.698 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -2.475 9.029 0.806 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -2.464 7.925 2.167 1.00 0.00 H new ATOM 244 N ILE A 17 0.439 7.793 1.837 1.00 0.00 N ATOM 245 CA ILE A 17 1.758 8.209 2.311 1.00 0.00 C ATOM 246 C ILE A 17 2.515 8.818 1.152 1.00 0.00 C ATOM 247 O ILE A 17 2.927 9.964 1.248 1.00 0.00 O ATOM 248 CB ILE A 17 2.553 7.027 2.952 1.00 0.00 C ATOM 249 CG1 ILE A 17 1.814 6.360 4.157 1.00 0.00 C ATOM 250 CG2 ILE A 17 3.993 7.473 3.334 1.00 0.00 C ATOM 251 CD1 ILE A 17 1.609 7.264 5.403 1.00 0.00 C ATOM 0 H ILE A 17 0.340 6.792 1.667 1.00 0.00 H new ATOM 0 HA ILE A 17 1.633 8.950 3.100 1.00 0.00 H new ATOM 0 HB ILE A 17 2.623 6.251 2.189 1.00 0.00 H new ATOM 0 HG12 ILE A 17 0.838 6.016 3.816 1.00 0.00 H new ATOM 0 HG13 ILE A 17 2.375 5.476 4.460 1.00 0.00 H new ATOM 0 HG21 ILE A 17 4.528 6.634 3.779 1.00 0.00 H new ATOM 0 HG22 ILE A 17 4.520 7.807 2.440 1.00 0.00 H new ATOM 0 HG23 ILE A 17 3.942 8.292 4.052 1.00 0.00 H new ATOM 0 HD11 ILE A 17 1.087 6.703 6.178 1.00 0.00 H new ATOM 0 HD12 ILE A 17 2.579 7.589 5.781 1.00 0.00 H new ATOM 0 HD13 ILE A 17 1.017 8.136 5.126 1.00 0.00 H new ATOM 263 N ALA A 18 2.720 8.065 0.048 1.00 0.00 N ATOM 264 CA ALA A 18 3.523 8.590 -1.052 1.00 0.00 C ATOM 265 C ALA A 18 2.873 9.803 -1.672 1.00 0.00 C ATOM 266 O ALA A 18 3.613 10.649 -2.144 1.00 0.00 O ATOM 267 CB ALA A 18 3.774 7.537 -2.160 1.00 0.00 C ATOM 0 H ALA A 18 2.350 7.125 -0.093 1.00 0.00 H new ATOM 0 HA ALA A 18 4.483 8.866 -0.615 1.00 0.00 H new ATOM 0 HB1 ALA A 18 4.376 7.980 -2.953 1.00 0.00 H new ATOM 0 HB2 ALA A 18 4.303 6.683 -1.737 1.00 0.00 H new ATOM 0 HB3 ALA A 18 2.820 7.206 -2.570 1.00 0.00 H new ATOM 273 N ALA A 19 1.524 9.925 -1.692 1.00 0.00 N ATOM 274 CA ALA A 19 0.901 11.101 -2.304 1.00 0.00 C ATOM 275 C ALA A 19 1.641 12.371 -1.947 1.00 0.00 C ATOM 276 O ALA A 19 1.861 13.189 -2.825 1.00 0.00 O ATOM 277 CB ALA A 19 -0.572 11.291 -1.853 1.00 0.00 C ATOM 0 H ALA A 19 0.873 9.243 -1.303 1.00 0.00 H new ATOM 0 HA ALA A 19 0.940 10.920 -3.378 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -0.989 12.176 -2.334 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -1.155 10.415 -2.137 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -0.608 11.416 -0.771 1.00 0.00 H new ATOM 283 N HIS A 20 2.035 12.558 -0.667 1.00 0.00 N ATOM 284 CA HIS A 20 2.723 13.796 -0.308 1.00 0.00 C ATOM 285 C HIS A 20 3.983 13.920 -1.138 1.00 0.00 C ATOM 286 O HIS A 20 4.196 14.963 -1.735 1.00 0.00 O ATOM 287 CB HIS A 20 3.063 13.876 1.205 1.00 0.00 C ATOM 288 CG HIS A 20 3.368 15.298 1.610 1.00 0.00 C ATOM 289 ND1 HIS A 20 4.401 15.989 1.180 1.00 0.00 N ATOM 290 CD2 HIS A 20 2.632 16.050 2.453 1.00 0.00 C ATOM 291 CE1 HIS A 20 4.377 17.176 1.700 1.00 0.00 C ATOM 292 NE2 HIS A 20 3.378 17.279 2.450 1.00 0.00 N ATOM 0 H HIS A 20 1.893 11.896 0.095 1.00 0.00 H new ATOM 0 HA HIS A 20 2.048 14.626 -0.518 1.00 0.00 H new ATOM 0 HB2 HIS A 20 2.226 13.497 1.791 1.00 0.00 H new ATOM 0 HB3 HIS A 20 3.920 13.239 1.424 1.00 0.00 H new ATOM 0 HD2 HIS A 20 1.727 15.798 2.986 1.00 0.00 H new ATOM 0 HE1 HIS A 20 5.103 17.954 1.516 1.00 0.00 H new ATOM 0 HE2 HIS A 20 3.130 18.114 2.981 1.00 0.00 H new ATOM 300 N VAL A 21 4.826 12.861 -1.185 1.00 0.00 N ATOM 301 CA VAL A 21 6.064 12.933 -1.960 1.00 0.00 C ATOM 302 C VAL A 21 5.731 12.758 -3.427 1.00 0.00 C ATOM 303 O VAL A 21 5.881 13.709 -4.179 1.00 0.00 O ATOM 304 CB VAL A 21 7.131 11.911 -1.458 1.00 0.00 C ATOM 305 CG1 VAL A 21 8.375 11.894 -2.389 1.00 0.00 C ATOM 306 CG2 VAL A 21 7.557 12.244 -0.001 1.00 0.00 C ATOM 0 H VAL A 21 4.669 11.974 -0.706 1.00 0.00 H new ATOM 0 HA VAL A 21 6.521 13.913 -1.820 1.00 0.00 H new ATOM 0 HB VAL A 21 6.679 10.919 -1.477 1.00 0.00 H new ATOM 0 HG11 VAL A 21 9.101 11.173 -2.013 1.00 0.00 H new ATOM 0 HG12 VAL A 21 8.071 11.612 -3.397 1.00 0.00 H new ATOM 0 HG13 VAL A 21 8.827 12.886 -2.410 1.00 0.00 H new ATOM 0 HG21 VAL A 21 8.302 11.522 0.334 1.00 0.00 H new ATOM 0 HG22 VAL A 21 7.983 13.247 0.033 1.00 0.00 H new ATOM 0 HG23 VAL A 21 6.686 12.197 0.653 1.00 0.00 H new ATOM 316 N ALA A 22 5.280 11.558 -3.861 1.00 0.00 N ATOM 317 CA ALA A 22 4.943 11.344 -5.267 1.00 0.00 C ATOM 318 C ALA A 22 3.559 11.897 -5.526 1.00 0.00 C ATOM 319 O ALA A 22 2.628 11.128 -5.708 1.00 0.00 O ATOM 320 CB ALA A 22 5.024 9.834 -5.624 1.00 0.00 C ATOM 0 H ALA A 22 5.147 10.743 -3.262 1.00 0.00 H new ATOM 0 HA ALA A 22 5.659 11.865 -5.902 1.00 0.00 H new ATOM 0 HB1 ALA A 22 4.770 9.694 -6.675 1.00 0.00 H new ATOM 0 HB2 ALA A 22 6.036 9.471 -5.444 1.00 0.00 H new ATOM 0 HB3 ALA A 22 4.323 9.275 -5.004 1.00 0.00 H new ATOM 326 N SER A 23 3.403 13.241 -5.555 1.00 0.00 N ATOM 327 CA SER A 23 2.099 13.821 -5.864 1.00 0.00 C ATOM 328 C SER A 23 1.869 13.696 -7.347 1.00 0.00 C ATOM 329 O SER A 23 1.028 12.933 -7.795 1.00 0.00 O ATOM 330 CB SER A 23 2.022 15.314 -5.458 1.00 0.00 C ATOM 331 OG SER A 23 0.705 15.813 -5.751 1.00 0.00 O ATOM 0 H SER A 23 4.145 13.916 -5.373 1.00 0.00 H new ATOM 0 HA SER A 23 1.335 13.286 -5.299 1.00 0.00 H new ATOM 0 HB2 SER A 23 2.239 15.427 -4.396 1.00 0.00 H new ATOM 0 HB3 SER A 23 2.772 15.890 -6.000 1.00 0.00 H new ATOM 0 HG SER A 23 0.648 16.757 -5.495 1.00 0.00 H new TER 337 SER A 23