USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=8 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= -0.116 X(o=-0.15,f=-0.45) USER MOD Set 1.2: A 14 LYS NZ :NH3+ 169:sc= -0.039 (180deg=-0.12) USER MOD Single : A 1 ARG N :NH3+ -174:sc= 0 (180deg=-0.0318) USER MOD Single : A 2 ASN : amide:sc= -0.399 X(o=-0.4,f=0) USER MOD Single : A 3 LYS NZ :NH3+ -140:sc= -0.665 (180deg=-2.32!) USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 ASN : amide:sc= -0.732 K(o=-0.73,f=-3.2!) USER MOD Single : A 8 MET CE :methyl -153:sc= -1.16 (180deg=-2.82!) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 93:sc= 1.21 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 16.803 -1.693 -3.505 1.00 0.00 N ATOM 2 CA ARG A 1 17.124 -3.103 -3.590 1.00 0.00 C ATOM 3 C ARG A 1 16.312 -3.831 -2.563 1.00 0.00 C ATOM 4 O ARG A 1 16.428 -3.530 -1.370 1.00 0.00 O ATOM 5 CB ARG A 1 18.611 -3.340 -3.333 1.00 0.00 C ATOM 6 CG ARG A 1 19.535 -2.657 -4.321 1.00 0.00 C ATOM 7 CD ARG A 1 20.977 -3.070 -4.107 1.00 0.00 C ATOM 8 NE ARG A 1 21.469 -2.742 -2.762 1.00 0.00 N ATOM 9 CZ ARG A 1 22.234 -3.549 -2.022 1.00 0.00 C ATOM 10 NH1 ARG A 1 22.541 -4.764 -2.450 1.00 0.00 N ATOM 11 NH2 ARG A 1 22.694 -3.135 -0.856 1.00 0.00 N ATOM 0 H1 ARG A 1 17.278 -1.182 -4.276 1.00 0.00 H new ATOM 0 H2 ARG A 1 15.774 -1.566 -3.588 1.00 0.00 H new ATOM 0 H3 ARG A 1 17.126 -1.318 -2.590 1.00 0.00 H new ATOM 0 HA ARG A 1 16.894 -3.468 -4.591 1.00 0.00 H new ATOM 0 HB2 ARG A 1 18.853 -2.993 -2.328 1.00 0.00 H new ATOM 0 HB3 ARG A 1 18.804 -4.412 -3.355 1.00 0.00 H new ATOM 0 HG2 ARG A 1 19.231 -2.906 -5.338 1.00 0.00 H new ATOM 0 HG3 ARG A 1 19.446 -1.576 -4.217 1.00 0.00 H new ATOM 0 HD2 ARG A 1 21.071 -4.143 -4.272 1.00 0.00 H new ATOM 0 HD3 ARG A 1 21.605 -2.577 -4.849 1.00 0.00 H new ATOM 0 HE ARG A 1 21.209 -1.838 -2.367 1.00 0.00 H new ATOM 0 HH11 ARG A 1 22.193 -5.090 -3.351 1.00 0.00 H new ATOM 0 HH12 ARG A 1 23.126 -5.373 -1.878 1.00 0.00 H new ATOM 0 HH21 ARG A 1 22.465 -2.199 -0.521 1.00 0.00 H new ATOM 0 HH22 ARG A 1 23.278 -3.751 -0.290 1.00 0.00 H new ATOM 27 N ASN A 2 15.469 -4.752 -3.024 1.00 0.00 N ATOM 28 CA ASN A 2 14.566 -5.561 -2.179 1.00 0.00 C ATOM 29 C ASN A 2 13.440 -4.705 -1.607 1.00 0.00 C ATOM 30 O ASN A 2 12.301 -4.779 -2.054 1.00 0.00 O ATOM 31 CB ASN A 2 15.331 -6.305 -1.059 1.00 0.00 C ATOM 32 CG ASN A 2 14.459 -7.210 -0.184 1.00 0.00 C ATOM 33 OD1 ASN A 2 14.705 -7.345 1.008 1.00 0.00 O ATOM 34 ND2 ASN A 2 13.489 -7.876 -0.762 1.00 0.00 N ATOM 0 H ASN A 2 15.386 -4.969 -4.017 1.00 0.00 H new ATOM 0 HA ASN A 2 14.120 -6.323 -2.819 1.00 0.00 H new ATOM 0 HB2 ASN A 2 16.117 -6.909 -1.513 1.00 0.00 H new ATOM 0 HB3 ASN A 2 15.822 -5.569 -0.422 1.00 0.00 H new ATOM 0 HD21 ASN A 2 12.920 -8.524 -0.217 1.00 0.00 H new ATOM 0 HD22 ASN A 2 13.303 -7.746 -1.757 1.00 0.00 H new ATOM 41 N LYS A 3 13.775 -3.874 -0.684 1.00 0.00 N ATOM 42 CA LYS A 3 12.828 -3.003 -0.048 1.00 0.00 C ATOM 43 C LYS A 3 13.175 -1.574 -0.418 1.00 0.00 C ATOM 44 O LYS A 3 14.351 -1.243 -0.613 1.00 0.00 O ATOM 45 CB LYS A 3 12.911 -3.133 1.474 1.00 0.00 C ATOM 46 CG LYS A 3 11.792 -2.396 2.196 1.00 0.00 C ATOM 47 CD LYS A 3 12.201 -1.823 3.544 1.00 0.00 C ATOM 48 CE LYS A 3 13.179 -0.647 3.389 1.00 0.00 C ATOM 49 NZ LYS A 3 14.608 -1.040 3.408 1.00 0.00 N ATOM 0 H LYS A 3 14.729 -3.772 -0.338 1.00 0.00 H new ATOM 0 HA LYS A 3 11.823 -3.270 -0.376 1.00 0.00 H new ATOM 0 HB2 LYS A 3 12.878 -4.188 1.745 1.00 0.00 H new ATOM 0 HB3 LYS A 3 13.872 -2.747 1.814 1.00 0.00 H new ATOM 0 HG2 LYS A 3 11.435 -1.585 1.561 1.00 0.00 H new ATOM 0 HG3 LYS A 3 10.955 -3.079 2.341 1.00 0.00 H new ATOM 0 HD2 LYS A 3 11.314 -1.490 4.082 1.00 0.00 H new ATOM 0 HD3 LYS A 3 12.664 -2.605 4.146 1.00 0.00 H new ATOM 0 HE2 LYS A 3 12.967 -0.134 2.451 1.00 0.00 H new ATOM 0 HE3 LYS A 3 13.000 0.069 4.191 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 15.153 -0.340 3.951 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 14.705 -1.975 3.852 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 14.970 -1.080 2.434 1.00 0.00 H new ATOM 63 N LEU A 4 12.181 -0.740 -0.515 1.00 0.00 N ATOM 64 CA LEU A 4 12.379 0.661 -0.770 1.00 0.00 C ATOM 65 C LEU A 4 11.344 1.385 0.051 1.00 0.00 C ATOM 66 O LEU A 4 10.250 0.844 0.252 1.00 0.00 O ATOM 67 CB LEU A 4 12.184 0.964 -2.251 1.00 0.00 C ATOM 68 CG LEU A 4 12.662 2.341 -2.737 1.00 0.00 C ATOM 69 CD1 LEU A 4 14.180 2.432 -2.698 1.00 0.00 C ATOM 70 CD2 LEU A 4 12.155 2.637 -4.137 1.00 0.00 C ATOM 0 H LEU A 4 11.203 -1.013 -0.419 1.00 0.00 H new ATOM 0 HA LEU A 4 13.389 0.974 -0.506 1.00 0.00 H new ATOM 0 HB2 LEU A 4 12.704 0.199 -2.827 1.00 0.00 H new ATOM 0 HB3 LEU A 4 11.123 0.870 -2.482 1.00 0.00 H new ATOM 0 HG LEU A 4 12.250 3.089 -2.060 1.00 0.00 H new ATOM 0 HD11 LEU A 4 14.495 3.416 -3.047 1.00 0.00 H new ATOM 0 HD12 LEU A 4 14.527 2.281 -1.676 1.00 0.00 H new ATOM 0 HD13 LEU A 4 14.607 1.665 -3.344 1.00 0.00 H new ATOM 0 HD21 LEU A 4 12.510 3.618 -4.453 1.00 0.00 H new ATOM 0 HD22 LEU A 4 12.525 1.878 -4.826 1.00 0.00 H new ATOM 0 HD23 LEU A 4 11.065 2.628 -4.139 1.00 0.00 H new ATOM 82 N ALA A 5 11.673 2.567 0.527 1.00 0.00 N ATOM 83 CA ALA A 5 10.799 3.357 1.395 1.00 0.00 C ATOM 84 C ALA A 5 9.460 3.651 0.740 1.00 0.00 C ATOM 85 O ALA A 5 8.400 3.534 1.355 1.00 0.00 O ATOM 86 CB ALA A 5 11.489 4.645 1.791 1.00 0.00 C ATOM 0 H ALA A 5 12.564 3.020 0.325 1.00 0.00 H new ATOM 0 HA ALA A 5 10.598 2.766 2.289 1.00 0.00 H new ATOM 0 HB1 ALA A 5 10.831 5.227 2.437 1.00 0.00 H new ATOM 0 HB2 ALA A 5 12.411 4.415 2.325 1.00 0.00 H new ATOM 0 HB3 ALA A 5 11.722 5.223 0.897 1.00 0.00 H new ATOM 92 N TYR A 6 9.513 3.978 -0.513 1.00 0.00 N ATOM 93 CA TYR A 6 8.313 4.289 -1.256 1.00 0.00 C ATOM 94 C TYR A 6 7.555 3.041 -1.636 1.00 0.00 C ATOM 95 O TYR A 6 6.342 3.060 -1.764 1.00 0.00 O ATOM 96 CB TYR A 6 8.604 5.140 -2.483 1.00 0.00 C ATOM 97 CG TYR A 6 9.125 6.509 -2.143 1.00 0.00 C ATOM 98 CD1 TYR A 6 10.479 6.792 -2.171 1.00 0.00 C ATOM 99 CD2 TYR A 6 8.253 7.521 -1.784 1.00 0.00 C ATOM 100 CE1 TYR A 6 10.950 8.046 -1.853 1.00 0.00 C ATOM 101 CE2 TYR A 6 8.711 8.773 -1.468 1.00 0.00 C ATOM 102 CZ TYR A 6 10.063 9.032 -1.505 1.00 0.00 C ATOM 103 OH TYR A 6 10.527 10.282 -1.194 1.00 0.00 O ATOM 0 H TYR A 6 10.376 4.039 -1.054 1.00 0.00 H new ATOM 0 HA TYR A 6 7.680 4.878 -0.592 1.00 0.00 H new ATOM 0 HB2 TYR A 6 9.333 4.626 -3.109 1.00 0.00 H new ATOM 0 HB3 TYR A 6 7.692 5.241 -3.072 1.00 0.00 H new ATOM 0 HD1 TYR A 6 11.178 6.016 -2.447 1.00 0.00 H new ATOM 0 HD2 TYR A 6 7.192 7.321 -1.752 1.00 0.00 H new ATOM 0 HE1 TYR A 6 12.010 8.251 -1.877 1.00 0.00 H new ATOM 0 HE2 TYR A 6 8.016 9.552 -1.192 1.00 0.00 H new ATOM 0 HH TYR A 6 9.772 10.865 -0.971 1.00 0.00 H new ATOM 113 N ASN A 7 8.254 1.966 -1.801 1.00 0.00 N ATOM 114 CA ASN A 7 7.606 0.737 -2.172 1.00 0.00 C ATOM 115 C ASN A 7 6.900 0.127 -0.991 1.00 0.00 C ATOM 116 O ASN A 7 5.740 -0.248 -1.069 1.00 0.00 O ATOM 117 CB ASN A 7 8.542 -0.272 -2.865 1.00 0.00 C ATOM 118 CG ASN A 7 9.005 0.195 -4.245 1.00 0.00 C ATOM 119 OD1 ASN A 7 9.178 1.381 -4.493 1.00 0.00 O ATOM 120 ND2 ASN A 7 9.163 -0.722 -5.157 1.00 0.00 N ATOM 0 H ASN A 7 9.266 1.906 -1.688 1.00 0.00 H new ATOM 0 HA ASN A 7 6.860 0.997 -2.923 1.00 0.00 H new ATOM 0 HB2 ASN A 7 9.414 -0.443 -2.234 1.00 0.00 H new ATOM 0 HB3 ASN A 7 8.028 -1.228 -2.964 1.00 0.00 H new ATOM 0 HD21 ASN A 7 9.437 -0.458 -6.103 1.00 0.00 H new ATOM 0 HD22 ASN A 7 9.013 -1.704 -4.925 1.00 0.00 H new ATOM 127 N MET A 8 7.602 0.019 0.102 1.00 0.00 N ATOM 128 CA MET A 8 7.024 -0.543 1.293 1.00 0.00 C ATOM 129 C MET A 8 6.107 0.446 2.016 1.00 0.00 C ATOM 130 O MET A 8 4.903 0.237 2.097 1.00 0.00 O ATOM 131 CB MET A 8 8.115 -1.068 2.237 1.00 0.00 C ATOM 132 CG MET A 8 7.625 -1.640 3.581 1.00 0.00 C ATOM 133 SD MET A 8 7.083 -3.383 3.544 1.00 0.00 S ATOM 134 CE MET A 8 5.728 -3.382 2.374 1.00 0.00 C ATOM 0 H MET A 8 8.575 0.312 0.194 1.00 0.00 H new ATOM 0 HA MET A 8 6.404 -1.383 0.980 1.00 0.00 H new ATOM 0 HB2 MET A 8 8.675 -1.845 1.717 1.00 0.00 H new ATOM 0 HB3 MET A 8 8.812 -0.256 2.443 1.00 0.00 H new ATOM 0 HG2 MET A 8 8.428 -1.543 4.311 1.00 0.00 H new ATOM 0 HG3 MET A 8 6.796 -1.028 3.936 1.00 0.00 H new ATOM 0 HE1 MET A 8 5.043 -4.196 2.610 1.00 0.00 H new ATOM 0 HE2 MET A 8 5.197 -2.432 2.433 1.00 0.00 H new ATOM 0 HE3 MET A 8 6.118 -3.518 1.365 1.00 0.00 H new ATOM 144 N GLY A 9 6.679 1.546 2.462 1.00 0.00 N ATOM 145 CA GLY A 9 5.965 2.488 3.294 1.00 0.00 C ATOM 146 C GLY A 9 4.932 3.313 2.577 1.00 0.00 C ATOM 147 O GLY A 9 3.838 3.528 3.104 1.00 0.00 O ATOM 0 H GLY A 9 7.643 1.809 2.259 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.476 1.940 4.100 1.00 0.00 H new ATOM 0 HA3 GLY A 9 6.687 3.160 3.758 1.00 0.00 H new ATOM 151 N HIS A 10 5.248 3.777 1.386 1.00 0.00 N ATOM 152 CA HIS A 10 4.314 4.637 0.674 1.00 0.00 C ATOM 153 C HIS A 10 3.097 3.832 0.193 1.00 0.00 C ATOM 154 O HIS A 10 1.957 4.297 0.286 1.00 0.00 O ATOM 155 CB HIS A 10 5.015 5.385 -0.464 1.00 0.00 C ATOM 156 CG HIS A 10 4.231 6.512 -1.012 1.00 0.00 C ATOM 157 ND1 HIS A 10 3.807 7.567 -0.251 1.00 0.00 N ATOM 158 CD2 HIS A 10 3.780 6.739 -2.257 1.00 0.00 C ATOM 159 CE1 HIS A 10 3.126 8.380 -1.019 1.00 0.00 C ATOM 160 NE2 HIS A 10 3.067 7.933 -2.263 1.00 0.00 N ATOM 0 H HIS A 10 6.121 3.582 0.896 1.00 0.00 H new ATOM 0 HA HIS A 10 3.942 5.397 1.361 1.00 0.00 H new ATOM 0 HB2 HIS A 10 5.972 5.762 -0.103 1.00 0.00 H new ATOM 0 HB3 HIS A 10 5.233 4.682 -1.268 1.00 0.00 H new ATOM 0 HD1 HIS A 10 3.990 7.698 0.744 1.00 0.00 H new ATOM 0 HD2 HIS A 10 3.944 6.100 -3.112 1.00 0.00 H new ATOM 0 HE1 HIS A 10 2.670 9.299 -0.680 1.00 0.00 H new ATOM 168 N TYR A 11 3.328 2.603 -0.267 1.00 0.00 N ATOM 169 CA TYR A 11 2.220 1.727 -0.649 1.00 0.00 C ATOM 170 C TYR A 11 1.438 1.257 0.543 1.00 0.00 C ATOM 171 O TYR A 11 0.241 1.062 0.443 1.00 0.00 O ATOM 172 CB TYR A 11 2.649 0.536 -1.491 1.00 0.00 C ATOM 173 CG TYR A 11 2.909 0.880 -2.922 1.00 0.00 C ATOM 174 CD1 TYR A 11 4.169 1.205 -3.361 1.00 0.00 C ATOM 175 CD2 TYR A 11 1.873 0.885 -3.833 1.00 0.00 C ATOM 176 CE1 TYR A 11 4.403 1.526 -4.678 1.00 0.00 C ATOM 177 CE2 TYR A 11 2.085 1.201 -5.148 1.00 0.00 C ATOM 178 CZ TYR A 11 3.354 1.527 -5.570 1.00 0.00 C ATOM 179 OH TYR A 11 3.570 1.863 -6.881 1.00 0.00 O ATOM 0 H TYR A 11 4.256 2.196 -0.383 1.00 0.00 H new ATOM 0 HA TYR A 11 1.575 2.346 -1.273 1.00 0.00 H new ATOM 0 HB2 TYR A 11 3.552 0.103 -1.060 1.00 0.00 H new ATOM 0 HB3 TYR A 11 1.874 -0.230 -1.445 1.00 0.00 H new ATOM 0 HD1 TYR A 11 4.991 1.209 -2.660 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.876 0.635 -3.502 1.00 0.00 H new ATOM 0 HE1 TYR A 11 5.400 1.775 -5.009 1.00 0.00 H new ATOM 0 HE2 TYR A 11 1.263 1.195 -5.849 1.00 0.00 H new ATOM 0 HH TYR A 11 2.725 1.812 -7.375 1.00 0.00 H new ATOM 189 N ALA A 12 2.108 1.100 1.678 1.00 0.00 N ATOM 190 CA ALA A 12 1.447 0.686 2.907 1.00 0.00 C ATOM 191 C ALA A 12 0.363 1.679 3.289 1.00 0.00 C ATOM 192 O ALA A 12 -0.662 1.311 3.833 1.00 0.00 O ATOM 193 CB ALA A 12 2.446 0.538 4.037 1.00 0.00 C ATOM 0 H ALA A 12 3.112 1.254 1.772 1.00 0.00 H new ATOM 0 HA ALA A 12 0.985 -0.285 2.730 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.926 0.228 4.944 1.00 0.00 H new ATOM 0 HB2 ALA A 12 3.189 -0.213 3.770 1.00 0.00 H new ATOM 0 HB3 ALA A 12 2.942 1.493 4.212 1.00 0.00 H new ATOM 199 N GLY A 13 0.594 2.933 2.986 1.00 0.00 N ATOM 200 CA GLY A 13 -0.404 3.934 3.234 1.00 0.00 C ATOM 201 C GLY A 13 -1.548 3.832 2.232 1.00 0.00 C ATOM 202 O GLY A 13 -2.721 3.724 2.619 1.00 0.00 O ATOM 0 H GLY A 13 1.459 3.279 2.570 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -0.792 3.821 4.246 1.00 0.00 H new ATOM 0 HA3 GLY A 13 0.048 4.924 3.175 1.00 0.00 H new ATOM 206 N LYS A 14 -1.197 3.762 0.953 1.00 0.00 N ATOM 207 CA LYS A 14 -2.185 3.751 -0.123 1.00 0.00 C ATOM 208 C LYS A 14 -3.018 2.497 -0.168 1.00 0.00 C ATOM 209 O LYS A 14 -4.223 2.567 -0.387 1.00 0.00 O ATOM 210 CB LYS A 14 -1.591 4.067 -1.511 1.00 0.00 C ATOM 211 CG LYS A 14 -1.391 5.556 -1.788 1.00 0.00 C ATOM 212 CD LYS A 14 -0.301 6.186 -0.934 1.00 0.00 C ATOM 213 CE LYS A 14 -0.260 7.695 -1.119 1.00 0.00 C ATOM 214 NZ LYS A 14 -0.054 8.096 -2.526 1.00 0.00 N ATOM 0 H LYS A 14 -0.230 3.712 0.633 1.00 0.00 H new ATOM 0 HA LYS A 14 -2.857 4.571 0.132 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.631 3.560 -1.606 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.247 3.652 -2.276 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.143 5.692 -2.841 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -2.330 6.081 -1.611 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.476 5.950 0.116 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.666 5.758 -1.200 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.193 8.126 -0.757 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.541 8.109 -0.507 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.219 9.118 -2.623 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.921 7.874 -2.811 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.719 7.578 -3.135 1.00 0.00 H new ATOM 228 N ALA A 15 -2.405 1.366 0.071 1.00 0.00 N ATOM 229 CA ALA A 15 -3.121 0.116 0.036 1.00 0.00 C ATOM 230 C ALA A 15 -4.065 0.006 1.208 1.00 0.00 C ATOM 231 O ALA A 15 -5.097 -0.623 1.111 1.00 0.00 O ATOM 232 CB ALA A 15 -2.178 -1.070 -0.009 1.00 0.00 C ATOM 0 H ALA A 15 -1.413 1.284 0.292 1.00 0.00 H new ATOM 0 HA ALA A 15 -3.708 0.101 -0.882 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -2.756 -1.994 -0.034 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -1.556 -1.007 -0.902 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -1.543 -1.064 0.877 1.00 0.00 H new ATOM 238 N THR A 16 -3.720 0.619 2.310 1.00 0.00 N ATOM 239 CA THR A 16 -4.591 0.583 3.449 1.00 0.00 C ATOM 240 C THR A 16 -5.782 1.537 3.260 1.00 0.00 C ATOM 241 O THR A 16 -6.882 1.260 3.706 1.00 0.00 O ATOM 242 CB THR A 16 -3.852 0.866 4.765 1.00 0.00 C ATOM 243 OG1 THR A 16 -2.695 0.020 4.816 1.00 0.00 O ATOM 244 CG2 THR A 16 -4.734 0.508 5.953 1.00 0.00 C ATOM 0 H THR A 16 -2.854 1.142 2.440 1.00 0.00 H new ATOM 0 HA THR A 16 -4.976 -0.434 3.523 1.00 0.00 H new ATOM 0 HB THR A 16 -3.586 1.922 4.808 1.00 0.00 H new ATOM 0 HG1 THR A 16 -1.924 0.498 4.446 1.00 0.00 H new ATOM 0 HG21 THR A 16 -4.198 0.714 6.879 1.00 0.00 H new ATOM 0 HG22 THR A 16 -5.646 1.104 5.922 1.00 0.00 H new ATOM 0 HG23 THR A 16 -4.991 -0.550 5.910 1.00 0.00 H new ATOM 252 N ILE A 17 -5.560 2.674 2.632 1.00 0.00 N ATOM 253 CA ILE A 17 -6.677 3.551 2.380 1.00 0.00 C ATOM 254 C ILE A 17 -7.534 3.083 1.181 1.00 0.00 C ATOM 255 O ILE A 17 -8.721 2.878 1.321 1.00 0.00 O ATOM 256 CB ILE A 17 -6.287 5.071 2.277 1.00 0.00 C ATOM 257 CG1 ILE A 17 -7.520 5.962 2.037 1.00 0.00 C ATOM 258 CG2 ILE A 17 -5.232 5.329 1.222 1.00 0.00 C ATOM 259 CD1 ILE A 17 -8.537 5.918 3.159 1.00 0.00 C ATOM 0 H ILE A 17 -4.653 3.001 2.299 1.00 0.00 H new ATOM 0 HA ILE A 17 -7.302 3.476 3.270 1.00 0.00 H new ATOM 0 HB ILE A 17 -5.856 5.338 3.242 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -7.191 6.992 1.899 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -8.003 5.655 1.110 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -5.000 6.394 1.193 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -4.330 4.767 1.464 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -5.606 5.012 0.248 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -9.375 6.571 2.916 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -8.897 4.897 3.284 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -8.072 6.255 4.085 1.00 0.00 H new ATOM 271 N PHE A 18 -6.922 2.904 0.024 1.00 0.00 N ATOM 272 CA PHE A 18 -7.651 2.515 -1.171 1.00 0.00 C ATOM 273 C PHE A 18 -7.982 1.031 -1.206 1.00 0.00 C ATOM 274 O PHE A 18 -9.154 0.647 -1.219 1.00 0.00 O ATOM 275 CB PHE A 18 -6.921 2.947 -2.445 1.00 0.00 C ATOM 276 CG PHE A 18 -6.695 4.434 -2.539 1.00 0.00 C ATOM 277 CD1 PHE A 18 -7.740 5.319 -2.329 1.00 0.00 C ATOM 278 CD2 PHE A 18 -5.445 4.938 -2.842 1.00 0.00 C ATOM 279 CE1 PHE A 18 -7.543 6.683 -2.421 1.00 0.00 C ATOM 280 CE2 PHE A 18 -5.243 6.299 -2.936 1.00 0.00 C ATOM 281 CZ PHE A 18 -6.294 7.175 -2.725 1.00 0.00 C ATOM 0 H PHE A 18 -5.918 3.022 -0.114 1.00 0.00 H new ATOM 0 HA PHE A 18 -8.602 3.047 -1.130 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -5.958 2.438 -2.492 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -7.496 2.620 -3.311 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -8.722 4.937 -2.090 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -4.620 4.261 -3.007 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -8.367 7.362 -2.255 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -4.262 6.683 -3.175 1.00 0.00 H new ATOM 0 HZ PHE A 18 -6.134 8.241 -2.799 1.00 0.00 H new ATOM 291 N GLY A 19 -6.941 0.208 -1.229 1.00 0.00 N ATOM 292 CA GLY A 19 -7.085 -1.238 -1.306 1.00 0.00 C ATOM 293 C GLY A 19 -7.954 -1.812 -0.227 1.00 0.00 C ATOM 294 O GLY A 19 -8.874 -2.588 -0.506 1.00 0.00 O ATOM 0 H GLY A 19 -5.972 0.526 -1.195 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -7.503 -1.502 -2.277 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -6.098 -1.697 -1.249 1.00 0.00 H new ATOM 298 N LEU A 20 -7.675 -1.444 0.999 1.00 0.00 N ATOM 299 CA LEU A 20 -8.440 -1.939 2.110 1.00 0.00 C ATOM 300 C LEU A 20 -9.895 -1.464 2.051 1.00 0.00 C ATOM 301 O LEU A 20 -10.793 -2.184 2.474 1.00 0.00 O ATOM 302 CB LEU A 20 -7.825 -1.542 3.420 1.00 0.00 C ATOM 303 CG LEU A 20 -7.964 -2.566 4.513 1.00 0.00 C ATOM 304 CD1 LEU A 20 -6.994 -3.691 4.264 1.00 0.00 C ATOM 305 CD2 LEU A 20 -7.751 -1.960 5.876 1.00 0.00 C ATOM 0 H LEU A 20 -6.923 -0.803 1.250 1.00 0.00 H new ATOM 0 HA LEU A 20 -8.431 -3.027 2.038 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -6.766 -1.340 3.262 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -8.282 -0.610 3.753 1.00 0.00 H new ATOM 0 HG LEU A 20 -8.982 -2.956 4.498 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -7.091 -4.436 5.054 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -7.212 -4.153 3.301 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -5.977 -3.300 4.257 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -7.860 -2.732 6.638 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -6.750 -1.533 5.932 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -8.489 -1.176 6.045 1.00 0.00 H new ATOM 317 N ALA A 21 -10.135 -0.265 1.481 1.00 0.00 N ATOM 318 CA ALA A 21 -11.492 0.274 1.341 1.00 0.00 C ATOM 319 C ALA A 21 -12.335 -0.618 0.456 1.00 0.00 C ATOM 320 O ALA A 21 -13.546 -0.646 0.579 1.00 0.00 O ATOM 321 CB ALA A 21 -11.483 1.687 0.788 1.00 0.00 C ATOM 0 H ALA A 21 -9.404 0.343 1.113 1.00 0.00 H new ATOM 0 HA ALA A 21 -11.929 0.304 2.339 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -12.507 2.050 0.700 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -10.925 2.338 1.461 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -11.011 1.690 -0.194 1.00 0.00 H new ATOM 327 N ALA A 22 -11.689 -1.348 -0.426 1.00 0.00 N ATOM 328 CA ALA A 22 -12.379 -2.274 -1.289 1.00 0.00 C ATOM 329 C ALA A 22 -12.907 -3.447 -0.484 1.00 0.00 C ATOM 330 O ALA A 22 -13.929 -4.011 -0.801 1.00 0.00 O ATOM 331 CB ALA A 22 -11.488 -2.746 -2.419 1.00 0.00 C ATOM 0 H ALA A 22 -10.679 -1.316 -0.563 1.00 0.00 H new ATOM 0 HA ALA A 22 -13.224 -1.754 -1.739 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -12.039 -3.443 -3.050 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -11.171 -1.890 -3.014 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -10.611 -3.246 -2.007 1.00 0.00 H new ATOM 337 N TRP A 23 -12.204 -3.808 0.561 1.00 0.00 N ATOM 338 CA TRP A 23 -12.643 -4.907 1.364 1.00 0.00 C ATOM 339 C TRP A 23 -13.546 -4.448 2.486 1.00 0.00 C ATOM 340 O TRP A 23 -14.512 -5.091 2.800 1.00 0.00 O ATOM 341 CB TRP A 23 -11.475 -5.732 1.881 1.00 0.00 C ATOM 342 CG TRP A 23 -11.720 -7.198 1.670 1.00 0.00 C ATOM 343 CD1 TRP A 23 -11.682 -8.190 2.599 1.00 0.00 C ATOM 344 CD2 TRP A 23 -12.107 -7.822 0.432 1.00 0.00 C ATOM 345 NE1 TRP A 23 -11.993 -9.395 2.011 1.00 0.00 N ATOM 346 CE2 TRP A 23 -12.261 -9.192 0.685 1.00 0.00 C ATOM 347 CE3 TRP A 23 -12.333 -7.347 -0.868 1.00 0.00 C ATOM 348 CZ2 TRP A 23 -12.629 -10.096 -0.311 1.00 0.00 C ATOM 349 CZ3 TRP A 23 -12.700 -8.236 -1.850 1.00 0.00 C ATOM 350 CH2 TRP A 23 -12.847 -9.599 -1.570 1.00 0.00 C ATOM 0 H TRP A 23 -11.340 -3.361 0.867 1.00 0.00 H new ATOM 0 HA TRP A 23 -13.233 -5.561 0.721 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -10.560 -5.435 1.369 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -11.326 -5.533 2.942 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -11.443 -8.053 3.643 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -12.019 -10.296 2.488 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -12.220 -6.297 -1.094 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -12.738 -11.149 -0.098 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -12.878 -7.877 -2.853 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -13.138 -10.273 -2.362 1.00 0.00 H new ATOM 361 N ALA A 24 -13.207 -3.349 3.095 1.00 0.00 N ATOM 362 CA ALA A 24 -14.006 -2.824 4.176 1.00 0.00 C ATOM 363 C ALA A 24 -15.284 -2.156 3.670 1.00 0.00 C ATOM 364 O ALA A 24 -16.371 -2.532 4.029 1.00 0.00 O ATOM 365 CB ALA A 24 -13.196 -1.858 5.012 1.00 0.00 C ATOM 0 H ALA A 24 -12.382 -2.795 2.865 1.00 0.00 H new ATOM 0 HA ALA A 24 -14.305 -3.666 4.800 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -13.814 -1.472 5.823 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -12.331 -2.374 5.429 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -12.858 -1.031 4.387 1.00 0.00 H new ATOM 371 N LEU A 25 -15.119 -1.141 2.860 1.00 0.00 N ATOM 372 CA LEU A 25 -16.234 -0.331 2.382 1.00 0.00 C ATOM 373 C LEU A 25 -16.996 -0.935 1.188 1.00 0.00 C ATOM 374 O LEU A 25 -18.191 -0.723 1.055 1.00 0.00 O ATOM 375 CB LEU A 25 -15.796 1.127 2.073 1.00 0.00 C ATOM 376 CG LEU A 25 -15.485 2.070 3.270 1.00 0.00 C ATOM 377 CD1 LEU A 25 -16.639 2.120 4.263 1.00 0.00 C ATOM 378 CD2 LEU A 25 -14.179 1.712 3.968 1.00 0.00 C ATOM 0 H LEU A 25 -14.209 -0.844 2.507 1.00 0.00 H new ATOM 0 HA LEU A 25 -16.941 -0.320 3.211 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -14.906 1.081 1.445 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -16.582 1.592 1.478 1.00 0.00 H new ATOM 0 HG LEU A 25 -15.361 3.068 2.850 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -16.383 2.789 5.085 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -17.535 2.487 3.762 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -16.826 1.120 4.654 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -14.008 2.400 4.796 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -14.238 0.693 4.350 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -13.355 1.787 3.258 1.00 0.00 H new ATOM 390 N LEU A 26 -16.304 -1.650 0.321 1.00 0.00 N ATOM 391 CA LEU A 26 -16.914 -2.143 -0.915 1.00 0.00 C ATOM 392 C LEU A 26 -17.477 -3.552 -0.777 1.00 0.00 C ATOM 393 O LEU A 26 -18.290 -3.999 -1.600 1.00 0.00 O ATOM 394 CB LEU A 26 -15.886 -2.088 -2.051 1.00 0.00 C ATOM 395 CG LEU A 26 -16.305 -2.636 -3.410 1.00 0.00 C ATOM 396 CD1 LEU A 26 -17.321 -1.734 -4.101 1.00 0.00 C ATOM 397 CD2 LEU A 26 -15.089 -2.918 -4.283 1.00 0.00 C ATOM 0 H LEU A 26 -15.324 -1.905 0.442 1.00 0.00 H new ATOM 0 HA LEU A 26 -17.759 -1.493 -1.143 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -15.589 -1.048 -2.185 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -14.999 -2.633 -1.728 1.00 0.00 H new ATOM 0 HG LEU A 26 -16.810 -3.587 -3.243 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -17.591 -2.163 -5.066 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -18.212 -1.647 -3.480 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -16.887 -0.746 -4.252 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -15.416 -3.308 -5.247 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -14.529 -1.995 -4.436 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -14.451 -3.653 -3.792 1.00 0.00 H new ATOM 409 N ALA A 27 -17.054 -4.238 0.223 1.00 0.00 N ATOM 410 CA ALA A 27 -17.492 -5.603 0.424 1.00 0.00 C ATOM 411 C ALA A 27 -18.425 -5.707 1.625 1.00 0.00 C ATOM 412 O ALA A 27 -17.964 -6.068 2.715 1.00 0.00 O ATOM 413 CB ALA A 27 -16.294 -6.537 0.562 1.00 0.00 C ATOM 414 OXT ALA A 27 -19.622 -5.418 1.465 1.00 0.00 O ATOM 0 H ALA A 27 -16.402 -3.890 0.926 1.00 0.00 H new ATOM 0 HA ALA A 27 -18.057 -5.915 -0.454 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -16.644 -7.558 0.712 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -15.690 -6.490 -0.344 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -15.691 -6.231 1.417 1.00 0.00 H new TER 420 ALA A 27