USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=7 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= 0.847 K(o=1.7,f=-2.1) USER MOD Set 1.2: A 14 LYS NZ :NH3+ 166:sc= 0.818 (180deg=-0.0133) USER MOD Single : A 1 ARG N :NH3+ -138:sc= 0.019 (180deg=-0.494) USER MOD Single : A 2 ASN : amide:sc= -0.354 X(o=-0.35,f=0) 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= -2.36! C(o=-2.4!,f=-6.9!) USER MOD Single : A 8 MET CE :methyl 146:sc= -0.0878 (180deg=-0.432) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 87:sc= 1.26 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 17.785 -9.692 -1.320 1.00 0.00 N ATOM 2 CA ARG A 1 17.220 -8.391 -1.006 1.00 0.00 C ATOM 3 C ARG A 1 15.942 -8.258 -1.774 1.00 0.00 C ATOM 4 O ARG A 1 15.753 -8.970 -2.752 1.00 0.00 O ATOM 5 CB ARG A 1 18.180 -7.295 -1.430 1.00 0.00 C ATOM 6 CG ARG A 1 19.568 -7.406 -0.817 1.00 0.00 C ATOM 7 CD ARG A 1 20.498 -6.377 -1.413 1.00 0.00 C ATOM 8 NE ARG A 1 20.568 -6.477 -2.884 1.00 0.00 N ATOM 9 CZ ARG A 1 20.896 -5.468 -3.695 1.00 0.00 C ATOM 10 NH1 ARG A 1 21.257 -4.295 -3.182 1.00 0.00 N ATOM 11 NH2 ARG A 1 20.885 -5.638 -5.003 1.00 0.00 N ATOM 0 H1 ARG A 1 18.154 -10.129 -0.451 1.00 0.00 H new ATOM 0 H2 ARG A 1 17.048 -10.301 -1.728 1.00 0.00 H new ATOM 0 H3 ARG A 1 18.559 -9.578 -2.005 1.00 0.00 H new ATOM 0 HA ARG A 1 17.042 -8.301 0.066 1.00 0.00 H new ATOM 0 HB2 ARG A 1 18.273 -7.310 -2.516 1.00 0.00 H new ATOM 0 HB3 ARG A 1 17.753 -6.329 -1.160 1.00 0.00 H new ATOM 0 HG2 ARG A 1 19.507 -7.266 0.262 1.00 0.00 H new ATOM 0 HG3 ARG A 1 19.967 -8.406 -0.987 1.00 0.00 H new ATOM 0 HD2 ARG A 1 20.160 -5.379 -1.134 1.00 0.00 H new ATOM 0 HD3 ARG A 1 21.496 -6.505 -0.994 1.00 0.00 H new ATOM 0 HE ARG A 1 20.351 -7.378 -3.310 1.00 0.00 H new ATOM 0 HH11 ARG A 1 21.283 -4.167 -2.170 1.00 0.00 H new ATOM 0 HH12 ARG A 1 21.508 -3.523 -3.800 1.00 0.00 H new ATOM 0 HH21 ARG A 1 20.625 -6.542 -5.398 1.00 0.00 H new ATOM 0 HH22 ARG A 1 21.136 -4.865 -5.620 1.00 0.00 H new ATOM 27 N ASN A 2 15.069 -7.357 -1.359 1.00 0.00 N ATOM 28 CA ASN A 2 13.765 -7.180 -2.028 1.00 0.00 C ATOM 29 C ASN A 2 13.044 -5.976 -1.471 1.00 0.00 C ATOM 30 O ASN A 2 12.374 -5.242 -2.187 1.00 0.00 O ATOM 31 CB ASN A 2 12.870 -8.419 -1.822 1.00 0.00 C ATOM 32 CG ASN A 2 11.547 -8.377 -2.593 1.00 0.00 C ATOM 33 OD1 ASN A 2 10.525 -8.839 -2.100 1.00 0.00 O ATOM 34 ND2 ASN A 2 11.568 -7.914 -3.816 1.00 0.00 N ATOM 0 H ASN A 2 15.226 -6.733 -0.567 1.00 0.00 H new ATOM 0 HA ASN A 2 13.959 -7.040 -3.091 1.00 0.00 H new ATOM 0 HB2 ASN A 2 13.425 -9.307 -2.124 1.00 0.00 H new ATOM 0 HB3 ASN A 2 12.654 -8.524 -0.759 1.00 0.00 H new ATOM 0 HD21 ASN A 2 10.720 -7.932 -4.383 1.00 0.00 H new ATOM 0 HD22 ASN A 2 12.432 -7.535 -4.203 1.00 0.00 H new ATOM 41 N LYS A 3 13.213 -5.766 -0.202 1.00 0.00 N ATOM 42 CA LYS A 3 12.524 -4.711 0.484 1.00 0.00 C ATOM 43 C LYS A 3 13.313 -3.395 0.388 1.00 0.00 C ATOM 44 O LYS A 3 14.521 -3.390 0.144 1.00 0.00 O ATOM 45 CB LYS A 3 12.346 -5.087 1.954 1.00 0.00 C ATOM 46 CG LYS A 3 11.426 -4.153 2.742 1.00 0.00 C ATOM 47 CD LYS A 3 11.759 -4.134 4.218 1.00 0.00 C ATOM 48 CE LYS A 3 13.133 -3.509 4.447 1.00 0.00 C ATOM 49 NZ LYS A 3 13.467 -3.413 5.866 1.00 0.00 N ATOM 0 H LYS A 3 13.832 -6.320 0.390 1.00 0.00 H new ATOM 0 HA LYS A 3 11.550 -4.572 0.016 1.00 0.00 H new ATOM 0 HB2 LYS A 3 11.949 -6.100 2.011 1.00 0.00 H new ATOM 0 HB3 LYS A 3 13.325 -5.101 2.433 1.00 0.00 H new ATOM 0 HG2 LYS A 3 11.506 -3.143 2.340 1.00 0.00 H new ATOM 0 HG3 LYS A 3 10.391 -4.468 2.609 1.00 0.00 H new ATOM 0 HD2 LYS A 3 11.001 -3.569 4.761 1.00 0.00 H new ATOM 0 HD3 LYS A 3 11.744 -5.150 4.613 1.00 0.00 H new ATOM 0 HE2 LYS A 3 13.890 -4.104 3.937 1.00 0.00 H new ATOM 0 HE3 LYS A 3 13.156 -2.514 4.002 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 14.408 -2.983 5.973 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 12.760 -2.824 6.350 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 13.471 -4.364 6.287 1.00 0.00 H new ATOM 63 N LEU A 4 12.608 -2.314 0.574 1.00 0.00 N ATOM 64 CA LEU A 4 13.130 -0.976 0.618 1.00 0.00 C ATOM 65 C LEU A 4 12.042 -0.155 1.260 1.00 0.00 C ATOM 66 O LEU A 4 10.899 -0.651 1.386 1.00 0.00 O ATOM 67 CB LEU A 4 13.420 -0.472 -0.805 1.00 0.00 C ATOM 68 CG LEU A 4 13.977 0.953 -0.969 1.00 0.00 C ATOM 69 CD1 LEU A 4 15.389 1.052 -0.449 1.00 0.00 C ATOM 70 CD2 LEU A 4 13.910 1.390 -2.420 1.00 0.00 C ATOM 0 H LEU A 4 11.597 -2.345 0.706 1.00 0.00 H new ATOM 0 HA LEU A 4 14.067 -0.915 1.172 1.00 0.00 H new ATOM 0 HB2 LEU A 4 14.127 -1.162 -1.265 1.00 0.00 H new ATOM 0 HB3 LEU A 4 12.494 -0.536 -1.377 1.00 0.00 H new ATOM 0 HG LEU A 4 13.355 1.624 -0.377 1.00 0.00 H new ATOM 0 HD11 LEU A 4 15.754 2.071 -0.579 1.00 0.00 H new ATOM 0 HD12 LEU A 4 15.406 0.793 0.610 1.00 0.00 H new ATOM 0 HD13 LEU A 4 16.029 0.364 -1.001 1.00 0.00 H new ATOM 0 HD21 LEU A 4 14.308 2.400 -2.515 1.00 0.00 H new ATOM 0 HD22 LEU A 4 14.500 0.708 -3.033 1.00 0.00 H new ATOM 0 HD23 LEU A 4 12.873 1.376 -2.757 1.00 0.00 H new ATOM 82 N ALA A 5 12.370 1.044 1.674 1.00 0.00 N ATOM 83 CA ALA A 5 11.433 1.961 2.290 1.00 0.00 C ATOM 84 C ALA A 5 10.231 2.220 1.397 1.00 0.00 C ATOM 85 O ALA A 5 9.103 2.266 1.865 1.00 0.00 O ATOM 86 CB ALA A 5 12.136 3.251 2.656 1.00 0.00 C ATOM 0 H ALA A 5 13.314 1.421 1.592 1.00 0.00 H new ATOM 0 HA ALA A 5 11.054 1.500 3.202 1.00 0.00 H new ATOM 0 HB1 ALA A 5 11.424 3.935 3.119 1.00 0.00 H new ATOM 0 HB2 ALA A 5 12.944 3.039 3.357 1.00 0.00 H new ATOM 0 HB3 ALA A 5 12.547 3.709 1.756 1.00 0.00 H new ATOM 92 N TYR A 6 10.477 2.325 0.117 1.00 0.00 N ATOM 93 CA TYR A 6 9.410 2.544 -0.848 1.00 0.00 C ATOM 94 C TYR A 6 8.593 1.294 -1.075 1.00 0.00 C ATOM 95 O TYR A 6 7.410 1.366 -1.343 1.00 0.00 O ATOM 96 CB TYR A 6 9.931 3.071 -2.178 1.00 0.00 C ATOM 97 CG TYR A 6 10.483 4.465 -2.113 1.00 0.00 C ATOM 98 CD1 TYR A 6 9.645 5.557 -2.261 1.00 0.00 C ATOM 99 CD2 TYR A 6 11.835 4.694 -1.922 1.00 0.00 C ATOM 100 CE1 TYR A 6 10.138 6.838 -2.215 1.00 0.00 C ATOM 101 CE2 TYR A 6 12.332 5.971 -1.871 1.00 0.00 C ATOM 102 CZ TYR A 6 11.487 7.037 -2.022 1.00 0.00 C ATOM 103 OH TYR A 6 11.992 8.308 -1.984 1.00 0.00 O ATOM 0 H TYR A 6 11.410 2.263 -0.291 1.00 0.00 H new ATOM 0 HA TYR A 6 8.765 3.307 -0.413 1.00 0.00 H new ATOM 0 HB2 TYR A 6 10.709 2.400 -2.542 1.00 0.00 H new ATOM 0 HB3 TYR A 6 9.122 3.046 -2.908 1.00 0.00 H new ATOM 0 HD1 TYR A 6 8.588 5.399 -2.415 1.00 0.00 H new ATOM 0 HD2 TYR A 6 12.507 3.856 -1.812 1.00 0.00 H new ATOM 0 HE1 TYR A 6 9.474 7.682 -2.329 1.00 0.00 H new ATOM 0 HE2 TYR A 6 13.388 6.135 -1.712 1.00 0.00 H new ATOM 0 HH TYR A 6 12.961 8.271 -1.839 1.00 0.00 H new ATOM 113 N ASN A 7 9.214 0.163 -0.925 1.00 0.00 N ATOM 114 CA ASN A 7 8.536 -1.101 -1.145 1.00 0.00 C ATOM 115 C ASN A 7 7.547 -1.370 -0.050 1.00 0.00 C ATOM 116 O ASN A 7 6.369 -1.531 -0.304 1.00 0.00 O ATOM 117 CB ASN A 7 9.529 -2.267 -1.297 1.00 0.00 C ATOM 118 CG ASN A 7 10.295 -2.203 -2.603 1.00 0.00 C ATOM 119 OD1 ASN A 7 11.316 -1.540 -2.698 1.00 0.00 O ATOM 120 ND2 ASN A 7 9.846 -2.919 -3.596 1.00 0.00 N ATOM 0 H ASN A 7 10.193 0.078 -0.650 1.00 0.00 H new ATOM 0 HA ASN A 7 7.992 -1.022 -2.086 1.00 0.00 H new ATOM 0 HB2 ASN A 7 10.233 -2.253 -0.465 1.00 0.00 H new ATOM 0 HB3 ASN A 7 8.988 -3.212 -1.241 1.00 0.00 H new ATOM 0 HD21 ASN A 7 10.351 -2.935 -4.482 1.00 0.00 H new ATOM 0 HD22 ASN A 7 8.990 -3.463 -3.487 1.00 0.00 H new ATOM 127 N MET A 8 8.024 -1.461 1.157 1.00 0.00 N ATOM 128 CA MET A 8 7.128 -1.676 2.273 1.00 0.00 C ATOM 129 C MET A 8 6.401 -0.405 2.725 1.00 0.00 C ATOM 130 O MET A 8 5.193 -0.303 2.603 1.00 0.00 O ATOM 131 CB MET A 8 7.804 -2.409 3.427 1.00 0.00 C ATOM 132 CG MET A 8 6.891 -2.648 4.642 1.00 0.00 C ATOM 133 SD MET A 8 5.268 -3.358 4.215 1.00 0.00 S ATOM 134 CE MET A 8 5.728 -4.773 3.221 1.00 0.00 C ATOM 0 H MET A 8 9.012 -1.392 1.400 1.00 0.00 H new ATOM 0 HA MET A 8 6.346 -2.337 1.900 1.00 0.00 H new ATOM 0 HB2 MET A 8 8.171 -3.370 3.067 1.00 0.00 H new ATOM 0 HB3 MET A 8 8.674 -1.836 3.747 1.00 0.00 H new ATOM 0 HG2 MET A 8 7.397 -3.316 5.339 1.00 0.00 H new ATOM 0 HG3 MET A 8 6.738 -1.702 5.161 1.00 0.00 H new ATOM 0 HE1 MET A 8 5.017 -5.582 3.389 1.00 0.00 H new ATOM 0 HE2 MET A 8 5.720 -4.495 2.167 1.00 0.00 H new ATOM 0 HE3 MET A 8 6.728 -5.105 3.501 1.00 0.00 H new ATOM 144 N GLY A 9 7.174 0.581 3.159 1.00 0.00 N ATOM 145 CA GLY A 9 6.621 1.781 3.778 1.00 0.00 C ATOM 146 C GLY A 9 5.772 2.628 2.856 1.00 0.00 C ATOM 147 O GLY A 9 4.663 3.027 3.224 1.00 0.00 O ATOM 0 H GLY A 9 8.192 0.574 3.094 1.00 0.00 H new ATOM 0 HA2 GLY A 9 6.019 1.487 4.638 1.00 0.00 H new ATOM 0 HA3 GLY A 9 7.442 2.390 4.157 1.00 0.00 H new ATOM 151 N HIS A 10 6.275 2.901 1.663 1.00 0.00 N ATOM 152 CA HIS A 10 5.545 3.736 0.718 1.00 0.00 C ATOM 153 C HIS A 10 4.287 3.024 0.247 1.00 0.00 C ATOM 154 O HIS A 10 3.205 3.616 0.198 1.00 0.00 O ATOM 155 CB HIS A 10 6.433 4.141 -0.459 1.00 0.00 C ATOM 156 CG HIS A 10 5.819 5.149 -1.342 1.00 0.00 C ATOM 157 ND1 HIS A 10 5.529 6.413 -0.930 1.00 0.00 N ATOM 158 CD2 HIS A 10 5.395 5.058 -2.618 1.00 0.00 C ATOM 159 CE1 HIS A 10 4.948 7.046 -1.910 1.00 0.00 C ATOM 160 NE2 HIS A 10 4.830 6.276 -2.985 1.00 0.00 N ATOM 0 H HIS A 10 7.176 2.562 1.327 1.00 0.00 H new ATOM 0 HA HIS A 10 5.245 4.652 1.227 1.00 0.00 H new ATOM 0 HB2 HIS A 10 7.375 4.532 -0.075 1.00 0.00 H new ATOM 0 HB3 HIS A 10 6.672 3.254 -1.045 1.00 0.00 H new ATOM 0 HD1 HIS A 10 5.732 6.800 -0.009 1.00 0.00 H new ATOM 0 HD2 HIS A 10 5.479 4.186 -3.250 1.00 0.00 H new ATOM 0 HE1 HIS A 10 4.605 8.069 -1.855 1.00 0.00 H new ATOM 168 N TYR A 11 4.413 1.747 -0.053 1.00 0.00 N ATOM 169 CA TYR A 11 3.269 0.968 -0.469 1.00 0.00 C ATOM 170 C TYR A 11 2.275 0.760 0.623 1.00 0.00 C ATOM 171 O TYR A 11 1.113 0.607 0.342 1.00 0.00 O ATOM 172 CB TYR A 11 3.634 -0.352 -1.091 1.00 0.00 C ATOM 173 CG TYR A 11 3.953 -0.266 -2.540 1.00 0.00 C ATOM 174 CD1 TYR A 11 2.930 -0.251 -3.463 1.00 0.00 C ATOM 175 CD2 TYR A 11 5.249 -0.207 -2.990 1.00 0.00 C ATOM 176 CE1 TYR A 11 3.178 -0.180 -4.803 1.00 0.00 C ATOM 177 CE2 TYR A 11 5.525 -0.133 -4.342 1.00 0.00 C ATOM 178 CZ TYR A 11 4.478 -0.117 -5.250 1.00 0.00 C ATOM 179 OH TYR A 11 4.734 -0.051 -6.606 1.00 0.00 O ATOM 0 H TYR A 11 5.292 1.231 -0.016 1.00 0.00 H new ATOM 0 HA TYR A 11 2.800 1.577 -1.242 1.00 0.00 H new ATOM 0 HB2 TYR A 11 4.493 -0.766 -0.564 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.808 -1.049 -0.951 1.00 0.00 H new ATOM 0 HD1 TYR A 11 1.908 -0.297 -3.118 1.00 0.00 H new ATOM 0 HD2 TYR A 11 6.062 -0.219 -2.279 1.00 0.00 H new ATOM 0 HE1 TYR A 11 2.360 -0.173 -5.508 1.00 0.00 H new ATOM 0 HE2 TYR A 11 6.547 -0.088 -4.688 1.00 0.00 H new ATOM 0 HH TYR A 11 5.702 -0.011 -6.755 1.00 0.00 H new ATOM 189 N ALA A 12 2.725 0.741 1.865 1.00 0.00 N ATOM 190 CA ALA A 12 1.828 0.567 3.002 1.00 0.00 C ATOM 191 C ALA A 12 0.746 1.637 2.995 1.00 0.00 C ATOM 192 O ALA A 12 -0.419 1.360 3.286 1.00 0.00 O ATOM 193 CB ALA A 12 2.595 0.587 4.313 1.00 0.00 C ATOM 0 H ALA A 12 3.708 0.844 2.116 1.00 0.00 H new ATOM 0 HA ALA A 12 1.351 -0.409 2.910 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.901 0.455 5.143 1.00 0.00 H new ATOM 0 HB2 ALA A 12 3.326 -0.222 4.319 1.00 0.00 H new ATOM 0 HB3 ALA A 12 3.110 1.542 4.419 1.00 0.00 H new ATOM 199 N GLY A 13 1.123 2.843 2.609 1.00 0.00 N ATOM 200 CA GLY A 13 0.173 3.919 2.516 1.00 0.00 C ATOM 201 C GLY A 13 -0.790 3.714 1.355 1.00 0.00 C ATOM 202 O GLY A 13 -2.013 3.836 1.518 1.00 0.00 O ATOM 0 H GLY A 13 2.079 3.094 2.357 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -0.389 3.992 3.447 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.702 4.863 2.389 1.00 0.00 H new ATOM 206 N LYS A 14 -0.252 3.348 0.199 1.00 0.00 N ATOM 207 CA LYS A 14 -1.069 3.153 -1.003 1.00 0.00 C ATOM 208 C LYS A 14 -1.949 1.922 -0.902 1.00 0.00 C ATOM 209 O LYS A 14 -3.073 1.907 -1.400 1.00 0.00 O ATOM 210 CB LYS A 14 -0.239 3.149 -2.309 1.00 0.00 C ATOM 211 CG LYS A 14 0.203 4.538 -2.783 1.00 0.00 C ATOM 212 CD LYS A 14 1.215 5.183 -1.847 1.00 0.00 C ATOM 213 CE LYS A 14 1.439 6.651 -2.175 1.00 0.00 C ATOM 214 NZ LYS A 14 1.945 6.866 -3.545 1.00 0.00 N ATOM 0 H LYS A 14 0.745 3.179 0.063 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.724 4.023 -1.057 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.646 2.531 -2.161 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.827 2.680 -3.097 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.637 4.456 -3.780 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.671 5.184 -2.867 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.868 5.090 -0.818 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.162 4.648 -1.913 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.501 7.192 -2.051 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.147 7.073 -1.462 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 1.855 7.872 -3.795 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.945 6.586 -3.594 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.392 6.293 -4.213 1.00 0.00 H new ATOM 228 N ALA A 15 -1.463 0.918 -0.223 1.00 0.00 N ATOM 229 CA ALA A 15 -2.202 -0.294 -0.025 1.00 0.00 C ATOM 230 C ALA A 15 -3.366 -0.066 0.923 1.00 0.00 C ATOM 231 O ALA A 15 -4.374 -0.715 0.822 1.00 0.00 O ATOM 232 CB ALA A 15 -1.299 -1.406 0.473 1.00 0.00 C ATOM 0 H ALA A 15 -0.539 0.920 0.209 1.00 0.00 H new ATOM 0 HA ALA A 15 -2.609 -0.604 -0.987 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -1.885 -2.314 0.615 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -0.513 -1.592 -0.259 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -0.849 -1.112 1.421 1.00 0.00 H new ATOM 238 N THR A 16 -3.235 0.885 1.813 1.00 0.00 N ATOM 239 CA THR A 16 -4.316 1.198 2.707 1.00 0.00 C ATOM 240 C THR A 16 -5.411 1.972 1.947 1.00 0.00 C ATOM 241 O THR A 16 -6.590 1.783 2.193 1.00 0.00 O ATOM 242 CB THR A 16 -3.846 2.002 3.938 1.00 0.00 C ATOM 243 OG1 THR A 16 -2.741 1.317 4.568 1.00 0.00 O ATOM 244 CG2 THR A 16 -4.971 2.103 4.959 1.00 0.00 C ATOM 0 H THR A 16 -2.396 1.451 1.936 1.00 0.00 H new ATOM 0 HA THR A 16 -4.721 0.257 3.078 1.00 0.00 H new ATOM 0 HB THR A 16 -3.548 2.997 3.607 1.00 0.00 H new ATOM 0 HG1 THR A 16 -1.901 1.592 4.144 1.00 0.00 H new ATOM 0 HG21 THR A 16 -4.628 2.672 5.823 1.00 0.00 H new ATOM 0 HG22 THR A 16 -5.827 2.607 4.509 1.00 0.00 H new ATOM 0 HG23 THR A 16 -5.265 1.103 5.277 1.00 0.00 H new ATOM 252 N ILE A 17 -5.031 2.853 1.042 1.00 0.00 N ATOM 253 CA ILE A 17 -6.052 3.538 0.281 1.00 0.00 C ATOM 254 C ILE A 17 -6.622 2.651 -0.842 1.00 0.00 C ATOM 255 O ILE A 17 -7.798 2.378 -0.862 1.00 0.00 O ATOM 256 CB ILE A 17 -5.604 4.947 -0.255 1.00 0.00 C ATOM 257 CG1 ILE A 17 -6.724 5.604 -1.096 1.00 0.00 C ATOM 258 CG2 ILE A 17 -4.288 4.881 -1.017 1.00 0.00 C ATOM 259 CD1 ILE A 17 -6.351 6.949 -1.677 1.00 0.00 C ATOM 0 H ILE A 17 -4.067 3.103 0.823 1.00 0.00 H new ATOM 0 HA ILE A 17 -6.858 3.737 0.987 1.00 0.00 H new ATOM 0 HB ILE A 17 -5.426 5.582 0.613 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -6.995 4.931 -1.910 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -7.610 5.723 -0.472 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -4.020 5.878 -1.367 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -3.505 4.505 -0.359 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -4.395 4.213 -1.871 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -7.189 7.342 -2.252 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -6.109 7.640 -0.869 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -5.485 6.836 -2.329 1.00 0.00 H new ATOM 271 N PHE A 18 -5.762 2.161 -1.713 1.00 0.00 N ATOM 272 CA PHE A 18 -6.182 1.375 -2.864 1.00 0.00 C ATOM 273 C PHE A 18 -6.508 -0.067 -2.528 1.00 0.00 C ATOM 274 O PHE A 18 -7.585 -0.565 -2.854 1.00 0.00 O ATOM 275 CB PHE A 18 -5.168 1.466 -3.993 1.00 0.00 C ATOM 276 CG PHE A 18 -4.955 2.872 -4.458 1.00 0.00 C ATOM 277 CD1 PHE A 18 -6.004 3.591 -4.984 1.00 0.00 C ATOM 278 CD2 PHE A 18 -3.715 3.466 -4.369 1.00 0.00 C ATOM 279 CE1 PHE A 18 -5.827 4.886 -5.415 1.00 0.00 C ATOM 280 CE2 PHE A 18 -3.525 4.765 -4.796 1.00 0.00 C ATOM 281 CZ PHE A 18 -4.583 5.477 -5.320 1.00 0.00 C ATOM 0 H PHE A 18 -4.753 2.294 -1.646 1.00 0.00 H new ATOM 0 HA PHE A 18 -7.117 1.819 -3.205 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.218 1.049 -3.659 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -5.506 0.857 -4.831 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -6.979 3.133 -5.060 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -2.884 2.910 -3.961 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -6.659 5.438 -5.826 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -2.550 5.223 -4.720 1.00 0.00 H new ATOM 0 HZ PHE A 18 -4.439 6.494 -5.655 1.00 0.00 H new ATOM 291 N GLY A 19 -5.563 -0.729 -1.882 1.00 0.00 N ATOM 292 CA GLY A 19 -5.705 -2.138 -1.543 1.00 0.00 C ATOM 293 C GLY A 19 -6.873 -2.367 -0.630 1.00 0.00 C ATOM 294 O GLY A 19 -7.752 -3.177 -0.923 1.00 0.00 O ATOM 0 H GLY A 19 -4.683 -0.311 -1.579 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -5.834 -2.722 -2.454 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -4.792 -2.492 -1.064 1.00 0.00 H new ATOM 298 N LEU A 20 -6.902 -1.626 0.456 1.00 0.00 N ATOM 299 CA LEU A 20 -7.998 -1.700 1.407 1.00 0.00 C ATOM 300 C LEU A 20 -9.330 -1.310 0.807 1.00 0.00 C ATOM 301 O LEU A 20 -10.362 -1.829 1.218 1.00 0.00 O ATOM 302 CB LEU A 20 -7.732 -0.910 2.662 1.00 0.00 C ATOM 303 CG LEU A 20 -7.445 -1.740 3.889 1.00 0.00 C ATOM 304 CD1 LEU A 20 -6.107 -2.463 3.770 1.00 0.00 C ATOM 305 CD2 LEU A 20 -7.500 -0.899 5.142 1.00 0.00 C ATOM 0 H LEU A 20 -6.173 -0.958 0.707 1.00 0.00 H new ATOM 0 HA LEU A 20 -8.061 -2.753 1.683 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -6.885 -0.247 2.484 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -8.595 -0.276 2.864 1.00 0.00 H new ATOM 0 HG LEU A 20 -8.224 -2.498 3.963 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -5.930 -3.052 4.670 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -6.126 -3.123 2.903 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -5.307 -1.732 3.652 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -7.289 -1.524 6.009 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -6.758 -0.103 5.079 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -8.493 -0.461 5.243 1.00 0.00 H new ATOM 317 N ALA A 21 -9.324 -0.412 -0.167 1.00 0.00 N ATOM 318 CA ALA A 21 -10.558 -0.040 -0.867 1.00 0.00 C ATOM 319 C ALA A 21 -11.195 -1.256 -1.535 1.00 0.00 C ATOM 320 O ALA A 21 -12.394 -1.300 -1.721 1.00 0.00 O ATOM 321 CB ALA A 21 -10.317 1.052 -1.891 1.00 0.00 C ATOM 0 H ALA A 21 -8.488 0.073 -0.493 1.00 0.00 H new ATOM 0 HA ALA A 21 -11.246 0.349 -0.117 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -11.255 1.299 -2.387 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -9.926 1.939 -1.392 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -9.596 0.704 -2.631 1.00 0.00 H new ATOM 327 N ALA A 22 -10.386 -2.247 -1.865 1.00 0.00 N ATOM 328 CA ALA A 22 -10.885 -3.473 -2.444 1.00 0.00 C ATOM 329 C ALA A 22 -11.650 -4.297 -1.414 1.00 0.00 C ATOM 330 O ALA A 22 -12.562 -5.020 -1.751 1.00 0.00 O ATOM 331 CB ALA A 22 -9.770 -4.293 -3.068 1.00 0.00 C ATOM 0 H ALA A 22 -9.374 -2.222 -1.739 1.00 0.00 H new ATOM 0 HA ALA A 22 -11.576 -3.196 -3.240 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -10.185 -5.207 -3.493 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -9.289 -3.713 -3.855 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -9.035 -4.548 -2.305 1.00 0.00 H new ATOM 337 N TRP A 23 -11.257 -4.211 -0.171 1.00 0.00 N ATOM 338 CA TRP A 23 -11.939 -4.973 0.845 1.00 0.00 C ATOM 339 C TRP A 23 -13.083 -4.178 1.449 1.00 0.00 C ATOM 340 O TRP A 23 -14.135 -4.713 1.737 1.00 0.00 O ATOM 341 CB TRP A 23 -10.974 -5.447 1.911 1.00 0.00 C ATOM 342 CG TRP A 23 -11.274 -6.838 2.350 1.00 0.00 C ATOM 343 CD1 TRP A 23 -11.496 -7.278 3.614 1.00 0.00 C ATOM 344 CD2 TRP A 23 -11.435 -7.966 1.493 1.00 0.00 C ATOM 345 NE1 TRP A 23 -11.746 -8.627 3.598 1.00 0.00 N ATOM 346 CE2 TRP A 23 -11.723 -9.068 2.302 1.00 0.00 C ATOM 347 CE3 TRP A 23 -11.351 -8.143 0.107 1.00 0.00 C ATOM 348 CZ2 TRP A 23 -11.929 -10.336 1.776 1.00 0.00 C ATOM 349 CZ3 TRP A 23 -11.559 -9.387 -0.417 1.00 0.00 C ATOM 350 CH2 TRP A 23 -11.847 -10.477 0.416 1.00 0.00 C ATOM 0 H TRP A 23 -10.484 -3.634 0.160 1.00 0.00 H new ATOM 0 HA TRP A 23 -12.366 -5.857 0.370 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -9.955 -5.399 1.526 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -11.022 -4.777 2.769 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -11.479 -6.660 4.499 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -11.921 -9.207 4.419 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -11.125 -7.308 -0.539 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -12.146 -11.179 2.415 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -11.501 -9.533 -1.486 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -12.008 -11.450 -0.024 1.00 0.00 H new ATOM 361 N ALA A 24 -12.848 -2.911 1.674 1.00 0.00 N ATOM 362 CA ALA A 24 -13.870 -2.039 2.210 1.00 0.00 C ATOM 363 C ALA A 24 -14.929 -1.649 1.157 1.00 0.00 C ATOM 364 O ALA A 24 -16.102 -1.914 1.315 1.00 0.00 O ATOM 365 CB ALA A 24 -13.217 -0.796 2.794 1.00 0.00 C ATOM 0 H ALA A 24 -11.954 -2.455 1.494 1.00 0.00 H new ATOM 0 HA ALA A 24 -14.396 -2.586 2.992 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -13.985 -0.137 3.199 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -12.531 -1.085 3.590 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -12.666 -0.273 2.012 1.00 0.00 H new ATOM 371 N LEU A 25 -14.491 -1.001 0.104 1.00 0.00 N ATOM 372 CA LEU A 25 -15.385 -0.449 -0.916 1.00 0.00 C ATOM 373 C LEU A 25 -15.862 -1.457 -1.973 1.00 0.00 C ATOM 374 O LEU A 25 -16.893 -1.248 -2.596 1.00 0.00 O ATOM 375 CB LEU A 25 -14.758 0.779 -1.618 1.00 0.00 C ATOM 376 CG LEU A 25 -14.661 2.113 -0.825 1.00 0.00 C ATOM 377 CD1 LEU A 25 -13.714 2.028 0.364 1.00 0.00 C ATOM 378 CD2 LEU A 25 -14.244 3.249 -1.743 1.00 0.00 C ATOM 0 H LEU A 25 -13.502 -0.835 -0.081 1.00 0.00 H new ATOM 0 HA LEU A 25 -16.271 -0.148 -0.357 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -13.751 0.504 -1.931 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -15.332 0.972 -2.524 1.00 0.00 H new ATOM 0 HG LEU A 25 -15.656 2.311 -0.427 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -13.688 2.989 0.878 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -14.062 1.258 1.052 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -12.713 1.776 0.014 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -14.181 4.175 -1.171 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -13.271 3.025 -2.179 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -14.981 3.363 -2.538 1.00 0.00 H new ATOM 390 N LEU A 26 -15.099 -2.508 -2.197 1.00 0.00 N ATOM 391 CA LEU A 26 -15.386 -3.451 -3.289 1.00 0.00 C ATOM 392 C LEU A 26 -16.060 -4.726 -2.811 1.00 0.00 C ATOM 393 O LEU A 26 -16.763 -5.400 -3.578 1.00 0.00 O ATOM 394 CB LEU A 26 -14.082 -3.811 -4.003 1.00 0.00 C ATOM 395 CG LEU A 26 -14.160 -4.868 -5.101 1.00 0.00 C ATOM 396 CD1 LEU A 26 -14.718 -4.298 -6.392 1.00 0.00 C ATOM 397 CD2 LEU A 26 -12.818 -5.565 -5.305 1.00 0.00 C ATOM 0 H LEU A 26 -14.274 -2.741 -1.645 1.00 0.00 H new ATOM 0 HA LEU A 26 -16.080 -2.953 -3.967 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -13.672 -2.900 -4.439 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -13.369 -4.154 -3.253 1.00 0.00 H new ATOM 0 HG LEU A 26 -14.863 -5.632 -4.770 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -14.757 -5.082 -7.149 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -15.722 -3.913 -6.216 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -14.075 -3.489 -6.740 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -12.912 -6.311 -6.094 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -12.065 -4.829 -5.588 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -12.517 -6.053 -4.378 1.00 0.00 H new ATOM 409 N ALA A 27 -15.856 -5.034 -1.591 1.00 0.00 N ATOM 410 CA ALA A 27 -16.300 -6.297 -1.057 1.00 0.00 C ATOM 411 C ALA A 27 -17.570 -6.164 -0.227 1.00 0.00 C ATOM 412 O ALA A 27 -17.478 -5.887 0.978 1.00 0.00 O ATOM 413 CB ALA A 27 -15.176 -6.967 -0.283 1.00 0.00 C ATOM 414 OXT ALA A 27 -18.662 -6.360 -0.789 1.00 0.00 O ATOM 0 H ALA A 27 -15.379 -4.432 -0.920 1.00 0.00 H new ATOM 0 HA ALA A 27 -16.562 -6.940 -1.897 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -15.526 -7.920 0.115 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -14.329 -7.140 -0.947 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -14.866 -6.322 0.540 1.00 0.00 H new TER 420 ALA A 27