USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 212 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 10 HIS : no HE2:sc= 0.395 K(o=0.62,f=-0.81) USER MOD Set 1.2: A 14 LYS NZ :NH3+ -178:sc= 0.221 (180deg=-0.33) USER MOD Single : A 1 ARG N :NH3+ 180:sc= -0.0988 (180deg=-0.0988) USER MOD Single : A 2 ASN : amide:sc= -0.281 K(o=-0.28,f=-2.9!) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 ASN : amide:sc= -0.0187 K(o=-0.019,f=-2.3!) USER MOD Single : A 8 MET CE :methyl 155:sc= -2.25! (180deg=-3.94!) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 81:sc= 0.799 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -13.172 -11.372 0.795 1.00 0.00 N ATOM 2 CA ARG A 1 -14.082 -10.528 0.032 1.00 0.00 C ATOM 3 C ARG A 1 -14.440 -9.270 0.828 1.00 0.00 C ATOM 4 O ARG A 1 -15.123 -8.369 0.320 1.00 0.00 O ATOM 5 CB ARG A 1 -15.349 -11.302 -0.343 1.00 0.00 C ATOM 6 CG ARG A 1 -16.225 -10.609 -1.386 1.00 0.00 C ATOM 7 CD ARG A 1 -17.567 -11.297 -1.527 1.00 0.00 C ATOM 8 NE ARG A 1 -18.367 -11.164 -0.301 1.00 0.00 N ATOM 9 CZ ARG A 1 -18.922 -12.173 0.380 1.00 0.00 C ATOM 10 NH1 ARG A 1 -18.701 -13.431 0.023 1.00 0.00 N ATOM 11 NH2 ARG A 1 -19.666 -11.922 1.440 1.00 0.00 N ATOM 0 H1 ARG A 1 -12.939 -12.221 0.241 1.00 0.00 H new ATOM 0 H2 ARG A 1 -12.300 -10.844 1.002 1.00 0.00 H new ATOM 0 H3 ARG A 1 -13.626 -11.655 1.687 1.00 0.00 H new ATOM 0 HA ARG A 1 -13.580 -10.225 -0.887 1.00 0.00 H new ATOM 0 HB2 ARG A 1 -15.062 -12.283 -0.721 1.00 0.00 H new ATOM 0 HB3 ARG A 1 -15.940 -11.467 0.558 1.00 0.00 H new ATOM 0 HG2 ARG A 1 -16.377 -9.568 -1.102 1.00 0.00 H new ATOM 0 HG3 ARG A 1 -15.713 -10.606 -2.348 1.00 0.00 H new ATOM 0 HD2 ARG A 1 -18.112 -10.867 -2.368 1.00 0.00 H new ATOM 0 HD3 ARG A 1 -17.415 -12.353 -1.752 1.00 0.00 H new ATOM 0 HE ARG A 1 -18.511 -10.222 0.062 1.00 0.00 H new ATOM 0 HH11 ARG A 1 -18.103 -13.636 -0.777 1.00 0.00 H new ATOM 0 HH12 ARG A 1 -19.129 -14.193 0.549 1.00 0.00 H new ATOM 0 HH21 ARG A 1 -19.818 -10.959 1.740 1.00 0.00 H new ATOM 0 HH22 ARG A 1 -20.089 -12.691 1.960 1.00 0.00 H new ATOM 27 N ASN A 2 -13.975 -9.181 2.053 1.00 0.00 N ATOM 28 CA ASN A 2 -14.319 -8.050 2.887 1.00 0.00 C ATOM 29 C ASN A 2 -13.371 -6.907 2.598 1.00 0.00 C ATOM 30 O ASN A 2 -12.258 -6.837 3.111 1.00 0.00 O ATOM 31 CB ASN A 2 -14.360 -8.410 4.383 1.00 0.00 C ATOM 32 CG ASN A 2 -14.965 -7.301 5.266 1.00 0.00 C ATOM 33 OD1 ASN A 2 -14.849 -6.122 4.990 1.00 0.00 O ATOM 34 ND2 ASN A 2 -15.651 -7.690 6.306 1.00 0.00 N ATOM 0 H ASN A 2 -13.364 -9.870 2.492 1.00 0.00 H new ATOM 0 HA ASN A 2 -15.333 -7.735 2.640 1.00 0.00 H new ATOM 0 HB2 ASN A 2 -14.940 -9.324 4.513 1.00 0.00 H new ATOM 0 HB3 ASN A 2 -13.347 -8.624 4.725 1.00 0.00 H new ATOM 0 HD21 ASN A 2 -16.103 -7.000 6.906 1.00 0.00 H new ATOM 0 HD22 ASN A 2 -15.735 -8.684 6.519 1.00 0.00 H new ATOM 41 N LYS A 3 -13.811 -6.065 1.729 1.00 0.00 N ATOM 42 CA LYS A 3 -13.059 -4.948 1.256 1.00 0.00 C ATOM 43 C LYS A 3 -13.846 -3.684 1.459 1.00 0.00 C ATOM 44 O LYS A 3 -14.967 -3.708 1.964 1.00 0.00 O ATOM 45 CB LYS A 3 -12.810 -5.109 -0.226 1.00 0.00 C ATOM 46 CG LYS A 3 -14.097 -5.328 -0.952 1.00 0.00 C ATOM 47 CD LYS A 3 -13.987 -5.131 -2.431 1.00 0.00 C ATOM 48 CE LYS A 3 -13.792 -3.666 -2.760 1.00 0.00 C ATOM 49 NZ LYS A 3 -13.883 -3.437 -4.207 1.00 0.00 N ATOM 0 H LYS A 3 -14.739 -6.135 1.311 1.00 0.00 H new ATOM 0 HA LYS A 3 -12.117 -4.897 1.802 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -12.312 -4.221 -0.616 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -12.140 -5.951 -0.399 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -14.450 -6.340 -0.753 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -14.849 -4.645 -0.557 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -13.150 -5.711 -2.819 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -14.887 -5.503 -2.921 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -14.546 -3.070 -2.245 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -12.820 -3.334 -2.396 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -13.746 -2.426 -4.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -13.148 -3.989 -4.693 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -14.820 -3.734 -4.547 1.00 0.00 H new ATOM 63 N LEU A 4 -13.268 -2.611 1.019 1.00 0.00 N ATOM 64 CA LEU A 4 -13.843 -1.307 1.060 1.00 0.00 C ATOM 65 C LEU A 4 -12.975 -0.492 0.145 1.00 0.00 C ATOM 66 O LEU A 4 -11.846 -0.926 -0.154 1.00 0.00 O ATOM 67 CB LEU A 4 -13.779 -0.752 2.489 1.00 0.00 C ATOM 68 CG LEU A 4 -14.592 0.516 2.791 1.00 0.00 C ATOM 69 CD1 LEU A 4 -16.078 0.211 2.802 1.00 0.00 C ATOM 70 CD2 LEU A 4 -14.171 1.130 4.115 1.00 0.00 C ATOM 0 H LEU A 4 -12.337 -2.623 0.602 1.00 0.00 H new ATOM 0 HA LEU A 4 -14.891 -1.297 0.760 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -14.111 -1.536 3.170 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -12.735 -0.547 2.724 1.00 0.00 H new ATOM 0 HG LEU A 4 -14.391 1.238 1.999 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -16.635 1.123 3.018 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -16.377 -0.175 1.828 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -16.291 -0.534 3.569 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -14.762 2.026 4.305 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -14.334 0.411 4.918 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -13.114 1.394 4.074 1.00 0.00 H new ATOM 82 N ALA A 5 -13.458 0.636 -0.297 1.00 0.00 N ATOM 83 CA ALA A 5 -12.713 1.517 -1.179 1.00 0.00 C ATOM 84 C ALA A 5 -11.467 2.047 -0.487 1.00 0.00 C ATOM 85 O ALA A 5 -10.431 2.284 -1.109 1.00 0.00 O ATOM 86 CB ALA A 5 -13.601 2.646 -1.642 1.00 0.00 C ATOM 0 H ALA A 5 -14.388 0.981 -0.058 1.00 0.00 H new ATOM 0 HA ALA A 5 -12.387 0.951 -2.052 1.00 0.00 H new ATOM 0 HB1 ALA A 5 -13.038 3.304 -2.303 1.00 0.00 H new ATOM 0 HB2 ALA A 5 -14.457 2.238 -2.179 1.00 0.00 H new ATOM 0 HB3 ALA A 5 -13.950 3.212 -0.778 1.00 0.00 H new ATOM 92 N TYR A 6 -11.566 2.207 0.806 1.00 0.00 N ATOM 93 CA TYR A 6 -10.435 2.650 1.591 1.00 0.00 C ATOM 94 C TYR A 6 -9.544 1.488 1.990 1.00 0.00 C ATOM 95 O TYR A 6 -8.388 1.667 2.323 1.00 0.00 O ATOM 96 CB TYR A 6 -10.858 3.468 2.805 1.00 0.00 C ATOM 97 CG TYR A 6 -11.405 4.819 2.455 1.00 0.00 C ATOM 98 CD1 TYR A 6 -10.545 5.885 2.233 1.00 0.00 C ATOM 99 CD2 TYR A 6 -12.769 5.041 2.348 1.00 0.00 C ATOM 100 CE1 TYR A 6 -11.023 7.131 1.915 1.00 0.00 C ATOM 101 CE2 TYR A 6 -13.259 6.294 2.026 1.00 0.00 C ATOM 102 CZ TYR A 6 -12.378 7.332 1.809 1.00 0.00 C ATOM 103 OH TYR A 6 -12.856 8.574 1.494 1.00 0.00 O ATOM 0 H TYR A 6 -12.417 2.038 1.342 1.00 0.00 H new ATOM 0 HA TYR A 6 -9.851 3.312 0.952 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -11.612 2.913 3.362 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -10.000 3.592 3.466 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -9.479 5.731 2.312 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -13.457 4.226 2.518 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -10.338 7.949 1.749 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -14.323 6.458 1.945 1.00 0.00 H new ATOM 0 HH TYR A 6 -13.835 8.548 1.457 1.00 0.00 H new ATOM 113 N ASN A 7 -10.091 0.312 1.947 1.00 0.00 N ATOM 114 CA ASN A 7 -9.343 -0.882 2.254 1.00 0.00 C ATOM 115 C ASN A 7 -8.441 -1.233 1.099 1.00 0.00 C ATOM 116 O ASN A 7 -7.241 -1.286 1.242 1.00 0.00 O ATOM 117 CB ASN A 7 -10.276 -2.045 2.622 1.00 0.00 C ATOM 118 CG ASN A 7 -9.564 -3.392 2.781 1.00 0.00 C ATOM 119 OD1 ASN A 7 -9.467 -4.161 1.834 1.00 0.00 O ATOM 120 ND2 ASN A 7 -9.088 -3.678 3.970 1.00 0.00 N ATOM 0 H ASN A 7 -11.066 0.146 1.699 1.00 0.00 H new ATOM 0 HA ASN A 7 -8.720 -0.690 3.128 1.00 0.00 H new ATOM 0 HB2 ASN A 7 -10.788 -1.805 3.554 1.00 0.00 H new ATOM 0 HB3 ASN A 7 -11.042 -2.140 1.852 1.00 0.00 H new ATOM 0 HD21 ASN A 7 -8.617 -4.568 4.130 1.00 0.00 H new ATOM 0 HD22 ASN A 7 -9.189 -3.010 4.734 1.00 0.00 H new ATOM 127 N MET A 8 -9.026 -1.472 -0.041 1.00 0.00 N ATOM 128 CA MET A 8 -8.240 -1.812 -1.205 1.00 0.00 C ATOM 129 C MET A 8 -7.554 -0.608 -1.860 1.00 0.00 C ATOM 130 O MET A 8 -6.328 -0.536 -1.905 1.00 0.00 O ATOM 131 CB MET A 8 -9.041 -2.652 -2.202 1.00 0.00 C ATOM 132 CG MET A 8 -9.406 -4.062 -1.726 1.00 0.00 C ATOM 133 SD MET A 8 -8.079 -5.313 -1.881 1.00 0.00 S ATOM 134 CE MET A 8 -6.788 -4.732 -0.771 1.00 0.00 C ATOM 0 H MET A 8 -10.034 -1.440 -0.194 1.00 0.00 H new ATOM 0 HA MET A 8 -7.422 -2.435 -0.844 1.00 0.00 H new ATOM 0 HB2 MET A 8 -9.960 -2.119 -2.445 1.00 0.00 H new ATOM 0 HB3 MET A 8 -8.467 -2.735 -3.125 1.00 0.00 H new ATOM 0 HG2 MET A 8 -9.709 -4.007 -0.680 1.00 0.00 H new ATOM 0 HG3 MET A 8 -10.273 -4.405 -2.291 1.00 0.00 H new ATOM 0 HE1 MET A 8 -6.177 -5.576 -0.450 1.00 0.00 H new ATOM 0 HE2 MET A 8 -6.161 -4.007 -1.290 1.00 0.00 H new ATOM 0 HE3 MET A 8 -7.242 -4.260 0.100 1.00 0.00 H new ATOM 144 N GLY A 9 -8.350 0.339 -2.314 1.00 0.00 N ATOM 145 CA GLY A 9 -7.849 1.478 -3.068 1.00 0.00 C ATOM 146 C GLY A 9 -6.947 2.401 -2.284 1.00 0.00 C ATOM 147 O GLY A 9 -5.851 2.741 -2.745 1.00 0.00 O ATOM 0 H GLY A 9 -9.360 0.344 -2.173 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.304 1.111 -3.938 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -8.697 2.051 -3.442 1.00 0.00 H new ATOM 151 N HIS A 10 -7.384 2.797 -1.110 1.00 0.00 N ATOM 152 CA HIS A 10 -6.621 3.731 -0.292 1.00 0.00 C ATOM 153 C HIS A 10 -5.281 3.118 0.141 1.00 0.00 C ATOM 154 O HIS A 10 -4.237 3.772 0.078 1.00 0.00 O ATOM 155 CB HIS A 10 -7.453 4.181 0.896 1.00 0.00 C ATOM 156 CG HIS A 10 -6.859 5.292 1.657 1.00 0.00 C ATOM 157 ND1 HIS A 10 -6.710 6.543 1.150 1.00 0.00 N ATOM 158 CD2 HIS A 10 -6.340 5.323 2.893 1.00 0.00 C ATOM 159 CE1 HIS A 10 -6.123 7.283 2.040 1.00 0.00 C ATOM 160 NE2 HIS A 10 -5.863 6.599 3.141 1.00 0.00 N ATOM 0 H HIS A 10 -8.264 2.490 -0.694 1.00 0.00 H new ATOM 0 HA HIS A 10 -6.385 4.613 -0.888 1.00 0.00 H new ATOM 0 HB2 HIS A 10 -8.439 4.483 0.542 1.00 0.00 H new ATOM 0 HB3 HIS A 10 -7.600 3.333 1.565 1.00 0.00 H new ATOM 0 HD1 HIS A 10 -7.009 6.850 0.224 1.00 0.00 H new ATOM 0 HD2 HIS A 10 -6.301 4.491 3.581 1.00 0.00 H new ATOM 0 HE1 HIS A 10 -5.878 8.325 1.899 1.00 0.00 H new ATOM 168 N TYR A 11 -5.302 1.849 0.530 1.00 0.00 N ATOM 169 CA TYR A 11 -4.067 1.153 0.873 1.00 0.00 C ATOM 170 C TYR A 11 -3.189 0.937 -0.330 1.00 0.00 C ATOM 171 O TYR A 11 -1.986 1.010 -0.210 1.00 0.00 O ATOM 172 CB TYR A 11 -4.300 -0.166 1.577 1.00 0.00 C ATOM 173 CG TYR A 11 -4.544 -0.054 3.056 1.00 0.00 C ATOM 174 CD1 TYR A 11 -3.491 -0.191 3.943 1.00 0.00 C ATOM 175 CD2 TYR A 11 -5.806 0.180 3.570 1.00 0.00 C ATOM 176 CE1 TYR A 11 -3.684 -0.096 5.298 1.00 0.00 C ATOM 177 CE2 TYR A 11 -6.010 0.276 4.929 1.00 0.00 C ATOM 178 CZ TYR A 11 -4.943 0.136 5.789 1.00 0.00 C ATOM 179 OH TYR A 11 -5.131 0.239 7.146 1.00 0.00 O ATOM 0 H TYR A 11 -6.149 1.286 0.615 1.00 0.00 H new ATOM 0 HA TYR A 11 -3.554 1.814 1.572 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -5.156 -0.661 1.118 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -3.434 -0.808 1.413 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -2.498 -0.376 3.561 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -6.643 0.289 2.897 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -2.849 -0.203 5.974 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -7.001 0.460 5.318 1.00 0.00 H new ATOM 0 HH TYR A 11 -6.078 0.405 7.333 1.00 0.00 H new ATOM 189 N ALA A 12 -3.785 0.686 -1.488 1.00 0.00 N ATOM 190 CA ALA A 12 -3.018 0.482 -2.723 1.00 0.00 C ATOM 191 C ALA A 12 -2.130 1.679 -3.002 1.00 0.00 C ATOM 192 O ALA A 12 -0.969 1.531 -3.359 1.00 0.00 O ATOM 193 CB ALA A 12 -3.940 0.232 -3.906 1.00 0.00 C ATOM 0 H ALA A 12 -4.796 0.618 -1.604 1.00 0.00 H new ATOM 0 HA ALA A 12 -2.392 -0.399 -2.584 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -3.344 0.084 -4.807 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -4.540 -0.658 -3.718 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -4.598 1.090 -4.043 1.00 0.00 H new ATOM 199 N GLY A 13 -2.677 2.857 -2.786 1.00 0.00 N ATOM 200 CA GLY A 13 -1.928 4.067 -2.984 1.00 0.00 C ATOM 201 C GLY A 13 -0.767 4.195 -2.020 1.00 0.00 C ATOM 202 O GLY A 13 0.361 4.487 -2.423 1.00 0.00 O ATOM 0 H GLY A 13 -3.638 2.996 -2.473 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -1.552 4.094 -4.007 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -2.591 4.924 -2.865 1.00 0.00 H new ATOM 206 N LYS A 14 -1.024 3.906 -0.759 1.00 0.00 N ATOM 207 CA LYS A 14 -0.011 4.059 0.271 1.00 0.00 C ATOM 208 C LYS A 14 1.024 2.970 0.227 1.00 0.00 C ATOM 209 O LYS A 14 2.207 3.233 0.416 1.00 0.00 O ATOM 210 CB LYS A 14 -0.610 4.187 1.675 1.00 0.00 C ATOM 211 CG LYS A 14 -1.098 5.592 2.037 1.00 0.00 C ATOM 212 CD LYS A 14 -2.283 6.053 1.210 1.00 0.00 C ATOM 213 CE LYS A 14 -2.652 7.484 1.545 1.00 0.00 C ATOM 214 NZ LYS A 14 -2.939 7.658 2.976 1.00 0.00 N ATOM 0 H LYS A 14 -1.924 3.564 -0.422 1.00 0.00 H new ATOM 0 HA LYS A 14 0.493 4.999 0.046 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.446 3.493 1.763 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.139 3.878 2.404 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.371 5.612 3.092 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.278 6.298 1.907 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.044 5.973 0.149 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.136 5.400 1.395 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.836 8.146 1.256 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.524 7.780 0.962 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.220 8.643 3.156 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.712 7.021 3.255 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.088 7.434 3.530 1.00 0.00 H new ATOM 228 N ALA A 15 0.595 1.766 -0.060 1.00 0.00 N ATOM 229 CA ALA A 15 1.492 0.637 -0.093 1.00 0.00 C ATOM 230 C ALA A 15 2.472 0.741 -1.232 1.00 0.00 C ATOM 231 O ALA A 15 3.584 0.276 -1.126 1.00 0.00 O ATOM 232 CB ALA A 15 0.742 -0.676 -0.148 1.00 0.00 C ATOM 0 H ALA A 15 -0.376 1.542 -0.275 1.00 0.00 H new ATOM 0 HA ALA A 15 2.057 0.656 0.839 1.00 0.00 H new ATOM 0 HB1 ALA A 15 1.454 -1.501 -0.172 1.00 0.00 H new ATOM 0 HB2 ALA A 15 0.107 -0.770 0.733 1.00 0.00 H new ATOM 0 HB3 ALA A 15 0.124 -0.705 -1.045 1.00 0.00 H new ATOM 238 N THR A 16 2.075 1.351 -2.314 1.00 0.00 N ATOM 239 CA THR A 16 2.987 1.510 -3.411 1.00 0.00 C ATOM 240 C THR A 16 4.014 2.621 -3.131 1.00 0.00 C ATOM 241 O THR A 16 5.177 2.498 -3.484 1.00 0.00 O ATOM 242 CB THR A 16 2.276 1.747 -4.745 1.00 0.00 C ATOM 243 OG1 THR A 16 1.298 0.717 -4.939 1.00 0.00 O ATOM 244 CG2 THR A 16 3.280 1.664 -5.885 1.00 0.00 C ATOM 0 H THR A 16 1.143 1.740 -2.459 1.00 0.00 H new ATOM 0 HA THR A 16 3.521 0.564 -3.503 1.00 0.00 H new ATOM 0 HB THR A 16 1.807 2.731 -4.731 1.00 0.00 H new ATOM 0 HG1 THR A 16 0.486 0.938 -4.436 1.00 0.00 H new ATOM 0 HG21 THR A 16 2.769 1.833 -6.833 1.00 0.00 H new ATOM 0 HG22 THR A 16 4.050 2.423 -5.747 1.00 0.00 H new ATOM 0 HG23 THR A 16 3.741 0.676 -5.893 1.00 0.00 H new ATOM 252 N ILE A 17 3.591 3.706 -2.513 1.00 0.00 N ATOM 253 CA ILE A 17 4.544 4.749 -2.215 1.00 0.00 C ATOM 254 C ILE A 17 5.416 4.395 -0.987 1.00 0.00 C ATOM 255 O ILE A 17 6.636 4.391 -1.071 1.00 0.00 O ATOM 256 CB ILE A 17 3.889 6.179 -2.093 1.00 0.00 C ATOM 257 CG1 ILE A 17 4.953 7.251 -1.791 1.00 0.00 C ATOM 258 CG2 ILE A 17 2.762 6.219 -1.061 1.00 0.00 C ATOM 259 CD1 ILE A 17 4.409 8.668 -1.692 1.00 0.00 C ATOM 0 H ILE A 17 2.631 3.883 -2.218 1.00 0.00 H new ATOM 0 HA ILE A 17 5.208 4.807 -3.078 1.00 0.00 H new ATOM 0 HB ILE A 17 3.440 6.404 -3.060 1.00 0.00 H new ATOM 0 HG12 ILE A 17 5.449 6.999 -0.853 1.00 0.00 H new ATOM 0 HG13 ILE A 17 5.713 7.221 -2.572 1.00 0.00 H new ATOM 0 HG21 ILE A 17 2.345 7.225 -1.016 1.00 0.00 H new ATOM 0 HG22 ILE A 17 1.981 5.515 -1.348 1.00 0.00 H new ATOM 0 HG23 ILE A 17 3.155 5.945 -0.082 1.00 0.00 H new ATOM 0 HD11 ILE A 17 5.226 9.357 -1.477 1.00 0.00 H new ATOM 0 HD12 ILE A 17 3.940 8.944 -2.636 1.00 0.00 H new ATOM 0 HD13 ILE A 17 3.671 8.719 -0.891 1.00 0.00 H new ATOM 271 N PHE A 18 4.783 4.099 0.132 1.00 0.00 N ATOM 272 CA PHE A 18 5.482 3.779 1.367 1.00 0.00 C ATOM 273 C PHE A 18 5.999 2.346 1.418 1.00 0.00 C ATOM 274 O PHE A 18 7.198 2.110 1.514 1.00 0.00 O ATOM 275 CB PHE A 18 4.623 4.099 2.580 1.00 0.00 C ATOM 276 CG PHE A 18 4.184 5.520 2.619 1.00 0.00 C ATOM 277 CD1 PHE A 18 5.118 6.532 2.630 1.00 0.00 C ATOM 278 CD2 PHE A 18 2.841 5.845 2.639 1.00 0.00 C ATOM 279 CE1 PHE A 18 4.726 7.848 2.657 1.00 0.00 C ATOM 280 CE2 PHE A 18 2.436 7.163 2.670 1.00 0.00 C ATOM 281 CZ PHE A 18 3.385 8.168 2.678 1.00 0.00 C ATOM 0 H PHE A 18 3.767 4.073 0.213 1.00 0.00 H new ATOM 0 HA PHE A 18 6.366 4.417 1.389 1.00 0.00 H new ATOM 0 HB2 PHE A 18 3.745 3.453 2.578 1.00 0.00 H new ATOM 0 HB3 PHE A 18 5.184 3.872 3.487 1.00 0.00 H new ATOM 0 HD1 PHE A 18 6.170 6.288 2.617 1.00 0.00 H new ATOM 0 HD2 PHE A 18 2.101 5.059 2.630 1.00 0.00 H new ATOM 0 HE1 PHE A 18 5.468 8.632 2.662 1.00 0.00 H new ATOM 0 HE2 PHE A 18 1.384 7.408 2.688 1.00 0.00 H new ATOM 0 HZ PHE A 18 3.076 9.203 2.701 1.00 0.00 H new ATOM 291 N GLY A 19 5.068 1.404 1.368 1.00 0.00 N ATOM 292 CA GLY A 19 5.373 -0.018 1.462 1.00 0.00 C ATOM 293 C GLY A 19 6.386 -0.484 0.457 1.00 0.00 C ATOM 294 O GLY A 19 7.320 -1.215 0.798 1.00 0.00 O ATOM 0 H GLY A 19 4.074 1.605 1.260 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.741 -0.236 2.464 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.453 -0.588 1.329 1.00 0.00 H new ATOM 298 N LEU A 20 6.201 -0.088 -0.778 1.00 0.00 N ATOM 299 CA LEU A 20 7.118 -0.456 -1.816 1.00 0.00 C ATOM 300 C LEU A 20 8.478 0.184 -1.595 1.00 0.00 C ATOM 301 O LEU A 20 9.477 -0.411 -1.914 1.00 0.00 O ATOM 302 CB LEU A 20 6.604 -0.084 -3.183 1.00 0.00 C ATOM 303 CG LEU A 20 6.917 -1.089 -4.267 1.00 0.00 C ATOM 304 CD1 LEU A 20 5.967 -2.267 -4.155 1.00 0.00 C ATOM 305 CD2 LEU A 20 6.858 -0.453 -5.636 1.00 0.00 C ATOM 0 H LEU A 20 5.419 0.491 -1.085 1.00 0.00 H new ATOM 0 HA LEU A 20 7.219 -1.540 -1.772 1.00 0.00 H new ATOM 0 HB2 LEU A 20 5.523 0.046 -3.127 1.00 0.00 H new ATOM 0 HB3 LEU A 20 7.027 0.880 -3.466 1.00 0.00 H new ATOM 0 HG LEU A 20 7.936 -1.451 -4.133 1.00 0.00 H new ATOM 0 HD11 LEU A 20 6.193 -2.992 -4.937 1.00 0.00 H new ATOM 0 HD12 LEU A 20 6.084 -2.738 -3.179 1.00 0.00 H new ATOM 0 HD13 LEU A 20 4.940 -1.919 -4.269 1.00 0.00 H new ATOM 0 HD21 LEU A 20 7.088 -1.201 -6.395 1.00 0.00 H new ATOM 0 HD22 LEU A 20 5.858 -0.055 -5.810 1.00 0.00 H new ATOM 0 HD23 LEU A 20 7.586 0.357 -5.693 1.00 0.00 H new ATOM 317 N ALA A 21 8.513 1.386 -1.002 1.00 0.00 N ATOM 318 CA ALA A 21 9.777 2.051 -0.698 1.00 0.00 C ATOM 319 C ALA A 21 10.537 1.264 0.355 1.00 0.00 C ATOM 320 O ALA A 21 11.752 1.274 0.394 1.00 0.00 O ATOM 321 CB ALA A 21 9.555 3.477 -0.230 1.00 0.00 C ATOM 0 H ALA A 21 7.683 1.911 -0.727 1.00 0.00 H new ATOM 0 HA ALA A 21 10.367 2.090 -1.614 1.00 0.00 H new ATOM 0 HB1 ALA A 21 10.516 3.942 -0.012 1.00 0.00 H new ATOM 0 HB2 ALA A 21 9.047 4.042 -1.012 1.00 0.00 H new ATOM 0 HB3 ALA A 21 8.942 3.473 0.671 1.00 0.00 H new ATOM 327 N ALA A 22 9.805 0.568 1.190 1.00 0.00 N ATOM 328 CA ALA A 22 10.398 -0.285 2.196 1.00 0.00 C ATOM 329 C ALA A 22 11.023 -1.506 1.545 1.00 0.00 C ATOM 330 O ALA A 22 11.979 -2.063 2.041 1.00 0.00 O ATOM 331 CB ALA A 22 9.370 -0.701 3.232 1.00 0.00 C ATOM 0 H ALA A 22 8.785 0.575 1.193 1.00 0.00 H new ATOM 0 HA ALA A 22 11.179 0.279 2.706 1.00 0.00 H new ATOM 0 HB1 ALA A 22 9.842 -1.342 3.976 1.00 0.00 H new ATOM 0 HB2 ALA A 22 8.966 0.186 3.720 1.00 0.00 H new ATOM 0 HB3 ALA A 22 8.562 -1.246 2.744 1.00 0.00 H new ATOM 337 N TRP A 23 10.451 -1.933 0.460 1.00 0.00 N ATOM 338 CA TRP A 23 10.942 -3.095 -0.220 1.00 0.00 C ATOM 339 C TRP A 23 12.002 -2.754 -1.246 1.00 0.00 C ATOM 340 O TRP A 23 12.967 -3.459 -1.391 1.00 0.00 O ATOM 341 CB TRP A 23 9.796 -3.870 -0.836 1.00 0.00 C ATOM 342 CG TRP A 23 9.808 -5.285 -0.394 1.00 0.00 C ATOM 343 CD1 TRP A 23 9.803 -6.393 -1.174 1.00 0.00 C ATOM 344 CD2 TRP A 23 9.889 -5.740 0.962 1.00 0.00 C ATOM 345 NE1 TRP A 23 9.843 -7.517 -0.385 1.00 0.00 N ATOM 346 CE2 TRP A 23 9.902 -7.137 0.932 1.00 0.00 C ATOM 347 CE3 TRP A 23 9.943 -5.087 2.200 1.00 0.00 C ATOM 348 CZ2 TRP A 23 9.966 -7.897 2.090 1.00 0.00 C ATOM 349 CZ3 TRP A 23 10.012 -5.833 3.343 1.00 0.00 C ATOM 350 CH2 TRP A 23 10.025 -7.226 3.286 1.00 0.00 C ATOM 0 H TRP A 23 9.640 -1.493 0.025 1.00 0.00 H new ATOM 0 HA TRP A 23 11.427 -3.731 0.520 1.00 0.00 H new ATOM 0 HB2 TRP A 23 8.849 -3.407 -0.558 1.00 0.00 H new ATOM 0 HB3 TRP A 23 9.865 -3.825 -1.923 1.00 0.00 H new ATOM 0 HD1 TRP A 23 9.772 -6.393 -2.254 1.00 0.00 H new ATOM 0 HE1 TRP A 23 9.831 -8.479 -0.724 1.00 0.00 H new ATOM 0 HE3 TRP A 23 9.930 -4.008 2.251 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 9.969 -8.976 2.052 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 10.057 -5.338 4.302 1.00 0.00 H new ATOM 0 HH2 TRP A 23 10.083 -7.791 4.205 1.00 0.00 H new ATOM 361 N ALA A 24 11.779 -1.719 -1.995 1.00 0.00 N ATOM 362 CA ALA A 24 12.734 -1.285 -2.971 1.00 0.00 C ATOM 363 C ALA A 24 13.905 -0.536 -2.329 1.00 0.00 C ATOM 364 O ALA A 24 15.054 -0.934 -2.442 1.00 0.00 O ATOM 365 CB ALA A 24 12.057 -0.422 -4.019 1.00 0.00 C ATOM 0 H ALA A 24 10.933 -1.151 -1.949 1.00 0.00 H new ATOM 0 HA ALA A 24 13.143 -2.173 -3.453 1.00 0.00 H new ATOM 0 HB1 ALA A 24 12.793 -0.099 -4.755 1.00 0.00 H new ATOM 0 HB2 ALA A 24 11.276 -0.998 -4.516 1.00 0.00 H new ATOM 0 HB3 ALA A 24 11.614 0.452 -3.540 1.00 0.00 H new ATOM 371 N LEU A 25 13.583 0.555 -1.672 1.00 0.00 N ATOM 372 CA LEU A 25 14.572 1.476 -1.132 1.00 0.00 C ATOM 373 C LEU A 25 15.171 1.057 0.215 1.00 0.00 C ATOM 374 O LEU A 25 16.251 1.508 0.565 1.00 0.00 O ATOM 375 CB LEU A 25 13.981 2.884 -1.031 1.00 0.00 C ATOM 376 CG LEU A 25 13.511 3.525 -2.343 1.00 0.00 C ATOM 377 CD1 LEU A 25 12.956 4.914 -2.091 1.00 0.00 C ATOM 378 CD2 LEU A 25 14.632 3.575 -3.369 1.00 0.00 C ATOM 0 H LEU A 25 12.619 0.836 -1.493 1.00 0.00 H new ATOM 0 HA LEU A 25 15.402 1.459 -1.838 1.00 0.00 H new ATOM 0 HB2 LEU A 25 13.134 2.850 -0.345 1.00 0.00 H new ATOM 0 HB3 LEU A 25 14.729 3.537 -0.581 1.00 0.00 H new ATOM 0 HG LEU A 25 12.715 2.902 -2.750 1.00 0.00 H new ATOM 0 HD11 LEU A 25 12.628 5.351 -3.034 1.00 0.00 H new ATOM 0 HD12 LEU A 25 12.110 4.849 -1.407 1.00 0.00 H new ATOM 0 HD13 LEU A 25 13.731 5.541 -1.650 1.00 0.00 H new ATOM 0 HD21 LEU A 25 14.265 4.035 -4.287 1.00 0.00 H new ATOM 0 HD22 LEU A 25 15.460 4.163 -2.974 1.00 0.00 H new ATOM 0 HD23 LEU A 25 14.975 2.563 -3.583 1.00 0.00 H new ATOM 390 N LEU A 26 14.465 0.255 0.985 1.00 0.00 N ATOM 391 CA LEU A 26 14.935 -0.123 2.318 1.00 0.00 C ATOM 392 C LEU A 26 15.535 -1.528 2.340 1.00 0.00 C ATOM 393 O LEU A 26 16.278 -1.891 3.261 1.00 0.00 O ATOM 394 CB LEU A 26 13.779 -0.002 3.325 1.00 0.00 C ATOM 395 CG LEU A 26 14.063 -0.400 4.765 1.00 0.00 C ATOM 396 CD1 LEU A 26 15.007 0.580 5.436 1.00 0.00 C ATOM 397 CD2 LEU A 26 12.770 -0.572 5.554 1.00 0.00 C ATOM 0 H LEU A 26 13.567 -0.150 0.720 1.00 0.00 H new ATOM 0 HA LEU A 26 15.734 0.561 2.602 1.00 0.00 H new ATOM 0 HB2 LEU A 26 13.437 1.033 3.322 1.00 0.00 H new ATOM 0 HB3 LEU A 26 12.952 -0.612 2.963 1.00 0.00 H new ATOM 0 HG LEU A 26 14.565 -1.367 4.749 1.00 0.00 H new ATOM 0 HD11 LEU A 26 15.188 0.265 6.464 1.00 0.00 H new ATOM 0 HD12 LEU A 26 15.951 0.606 4.892 1.00 0.00 H new ATOM 0 HD13 LEU A 26 14.560 1.574 5.435 1.00 0.00 H new ATOM 0 HD21 LEU A 26 13.005 -0.857 6.580 1.00 0.00 H new ATOM 0 HD22 LEU A 26 12.217 0.367 5.556 1.00 0.00 H new ATOM 0 HD23 LEU A 26 12.162 -1.350 5.092 1.00 0.00 H new ATOM 409 N ALA A 27 15.223 -2.287 1.343 1.00 0.00 N ATOM 410 CA ALA A 27 15.688 -3.659 1.266 1.00 0.00 C ATOM 411 C ALA A 27 16.737 -3.825 0.175 1.00 0.00 C ATOM 412 O ALA A 27 17.925 -3.609 0.465 1.00 0.00 O ATOM 413 CB ALA A 27 14.514 -4.611 1.060 1.00 0.00 C ATOM 414 OXT ALA A 27 16.382 -4.168 -0.960 1.00 0.00 O ATOM 0 H ALA A 27 14.644 -1.991 0.557 1.00 0.00 H new ATOM 0 HA ALA A 27 16.164 -3.911 2.214 1.00 0.00 H new ATOM 0 HB1 ALA A 27 14.882 -5.636 1.005 1.00 0.00 H new ATOM 0 HB2 ALA A 27 13.820 -4.519 1.896 1.00 0.00 H new ATOM 0 HB3 ALA A 27 14.000 -4.359 0.132 1.00 0.00 H new TER 420 ALA A 27