USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=5 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 1 ARG N :NH3+ -132:sc= 0.522 (180deg=0) USER MOD Set 1.2: A 2 ASN : amide:sc= 0.158 K(o=0.68,f=-6.6!) 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= -0.871 X(o=-0.87,f=-1.1) USER MOD Single : A 8 MET CE :methyl 145:sc= -0.0243 (180deg=-0.316) USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=-0.052) USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 69:sc= 1.26 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 14.672 -8.986 -1.673 1.00 0.00 N ATOM 2 CA ARG A 1 13.665 -9.137 -0.645 1.00 0.00 C ATOM 3 C ARG A 1 14.231 -8.471 0.593 1.00 0.00 C ATOM 4 O ARG A 1 14.769 -9.127 1.484 1.00 0.00 O ATOM 5 CB ARG A 1 13.380 -10.631 -0.393 1.00 0.00 C ATOM 6 CG ARG A 1 11.951 -10.971 0.041 1.00 0.00 C ATOM 7 CD ARG A 1 11.536 -10.334 1.356 1.00 0.00 C ATOM 8 NE ARG A 1 12.348 -10.780 2.498 1.00 0.00 N ATOM 9 CZ ARG A 1 11.922 -10.808 3.761 1.00 0.00 C ATOM 10 NH1 ARG A 1 10.657 -10.518 4.053 1.00 0.00 N ATOM 11 NH2 ARG A 1 12.757 -11.141 4.730 1.00 0.00 N ATOM 0 H1 ARG A 1 14.227 -8.637 -2.546 1.00 0.00 H new ATOM 0 H2 ARG A 1 15.392 -8.306 -1.356 1.00 0.00 H new ATOM 0 H3 ARG A 1 15.121 -9.906 -1.857 1.00 0.00 H new ATOM 0 HA ARG A 1 12.718 -8.682 -0.934 1.00 0.00 H new ATOM 0 HB2 ARG A 1 13.604 -11.184 -1.305 1.00 0.00 H new ATOM 0 HB3 ARG A 1 14.068 -10.989 0.373 1.00 0.00 H new ATOM 0 HG2 ARG A 1 11.260 -10.652 -0.739 1.00 0.00 H new ATOM 0 HG3 ARG A 1 11.857 -12.053 0.128 1.00 0.00 H new ATOM 0 HD2 ARG A 1 11.611 -9.250 1.267 1.00 0.00 H new ATOM 0 HD3 ARG A 1 10.489 -10.566 1.550 1.00 0.00 H new ATOM 0 HE ARG A 1 13.302 -11.089 2.311 1.00 0.00 H new ATOM 0 HH11 ARG A 1 10.005 -10.272 3.308 1.00 0.00 H new ATOM 0 HH12 ARG A 1 10.339 -10.542 5.022 1.00 0.00 H new ATOM 0 HH21 ARG A 1 13.725 -11.376 4.511 1.00 0.00 H new ATOM 0 HH22 ARG A 1 12.433 -11.163 5.697 1.00 0.00 H new ATOM 27 N ASN A 2 14.173 -7.164 0.604 1.00 0.00 N ATOM 28 CA ASN A 2 14.790 -6.367 1.640 1.00 0.00 C ATOM 29 C ASN A 2 13.718 -5.532 2.278 1.00 0.00 C ATOM 30 O ASN A 2 12.641 -5.353 1.695 1.00 0.00 O ATOM 31 CB ASN A 2 15.867 -5.399 1.050 1.00 0.00 C ATOM 32 CG ASN A 2 16.941 -6.056 0.162 1.00 0.00 C ATOM 33 OD1 ASN A 2 16.697 -7.048 -0.516 1.00 0.00 O ATOM 34 ND2 ASN A 2 18.129 -5.506 0.151 1.00 0.00 N ATOM 0 H ASN A 2 13.693 -6.616 -0.110 1.00 0.00 H new ATOM 0 HA ASN A 2 15.273 -7.033 2.355 1.00 0.00 H new ATOM 0 HB2 ASN A 2 15.358 -4.632 0.466 1.00 0.00 H new ATOM 0 HB3 ASN A 2 16.365 -4.892 1.876 1.00 0.00 H new ATOM 0 HD21 ASN A 2 18.869 -5.903 -0.428 1.00 0.00 H new ATOM 0 HD22 ASN A 2 18.314 -4.681 0.721 1.00 0.00 H new ATOM 41 N LYS A 3 13.981 -5.042 3.452 1.00 0.00 N ATOM 42 CA LYS A 3 13.066 -4.159 4.120 1.00 0.00 C ATOM 43 C LYS A 3 13.477 -2.746 3.801 1.00 0.00 C ATOM 44 O LYS A 3 14.560 -2.306 4.195 1.00 0.00 O ATOM 45 CB LYS A 3 13.117 -4.348 5.625 1.00 0.00 C ATOM 46 CG LYS A 3 12.122 -3.471 6.376 1.00 0.00 C ATOM 47 CD LYS A 3 12.693 -2.969 7.686 1.00 0.00 C ATOM 48 CE LYS A 3 13.840 -1.992 7.445 1.00 0.00 C ATOM 49 NZ LYS A 3 14.378 -1.473 8.705 1.00 0.00 N ATOM 0 H LYS A 3 14.834 -5.241 3.975 1.00 0.00 H new ATOM 0 HA LYS A 3 12.052 -4.373 3.782 1.00 0.00 H new ATOM 0 HB2 LYS A 3 12.919 -5.394 5.860 1.00 0.00 H new ATOM 0 HB3 LYS A 3 14.124 -4.127 5.978 1.00 0.00 H new ATOM 0 HG2 LYS A 3 11.842 -2.622 5.752 1.00 0.00 H new ATOM 0 HG3 LYS A 3 11.211 -4.038 6.570 1.00 0.00 H new ATOM 0 HD2 LYS A 3 11.909 -2.480 8.264 1.00 0.00 H new ATOM 0 HD3 LYS A 3 13.047 -3.812 8.279 1.00 0.00 H new ATOM 0 HE2 LYS A 3 14.633 -2.491 6.888 1.00 0.00 H new ATOM 0 HE3 LYS A 3 13.490 -1.164 6.829 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 15.156 -0.812 8.504 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 13.627 -0.976 9.225 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 14.734 -2.262 9.282 1.00 0.00 H new ATOM 63 N LEU A 4 12.657 -2.053 3.094 1.00 0.00 N ATOM 64 CA LEU A 4 12.967 -0.713 2.719 1.00 0.00 C ATOM 65 C LEU A 4 11.771 0.171 2.987 1.00 0.00 C ATOM 66 O LEU A 4 10.621 -0.278 2.860 1.00 0.00 O ATOM 67 CB LEU A 4 13.358 -0.698 1.248 1.00 0.00 C ATOM 68 CG LEU A 4 13.758 0.647 0.635 1.00 0.00 C ATOM 69 CD1 LEU A 4 15.058 1.164 1.230 1.00 0.00 C ATOM 70 CD2 LEU A 4 13.856 0.534 -0.873 1.00 0.00 C ATOM 0 H LEU A 4 11.756 -2.393 2.759 1.00 0.00 H new ATOM 0 HA LEU A 4 13.803 -0.329 3.304 1.00 0.00 H new ATOM 0 HB2 LEU A 4 14.190 -1.389 1.114 1.00 0.00 H new ATOM 0 HB3 LEU A 4 12.520 -1.093 0.674 1.00 0.00 H new ATOM 0 HG LEU A 4 12.980 1.371 0.875 1.00 0.00 H new ATOM 0 HD11 LEU A 4 15.313 2.120 0.773 1.00 0.00 H new ATOM 0 HD12 LEU A 4 14.939 1.296 2.305 1.00 0.00 H new ATOM 0 HD13 LEU A 4 15.856 0.447 1.039 1.00 0.00 H new ATOM 0 HD21 LEU A 4 14.141 1.499 -1.292 1.00 0.00 H new ATOM 0 HD22 LEU A 4 14.607 -0.211 -1.134 1.00 0.00 H new ATOM 0 HD23 LEU A 4 12.890 0.233 -1.279 1.00 0.00 H new ATOM 82 N ALA A 5 12.036 1.410 3.378 1.00 0.00 N ATOM 83 CA ALA A 5 11.001 2.388 3.694 1.00 0.00 C ATOM 84 C ALA A 5 10.123 2.677 2.500 1.00 0.00 C ATOM 85 O ALA A 5 8.943 2.897 2.635 1.00 0.00 O ATOM 86 CB ALA A 5 11.607 3.673 4.227 1.00 0.00 C ATOM 0 H ALA A 5 12.985 1.769 3.486 1.00 0.00 H new ATOM 0 HA ALA A 5 10.375 1.952 4.472 1.00 0.00 H new ATOM 0 HB1 ALA A 5 10.812 4.383 4.454 1.00 0.00 H new ATOM 0 HB2 ALA A 5 12.173 3.460 5.134 1.00 0.00 H new ATOM 0 HB3 ALA A 5 12.272 4.100 3.477 1.00 0.00 H new ATOM 92 N TYR A 6 10.703 2.644 1.341 1.00 0.00 N ATOM 93 CA TYR A 6 9.953 2.861 0.119 1.00 0.00 C ATOM 94 C TYR A 6 9.076 1.666 -0.211 1.00 0.00 C ATOM 95 O TYR A 6 8.019 1.813 -0.791 1.00 0.00 O ATOM 96 CB TYR A 6 10.872 3.171 -1.048 1.00 0.00 C ATOM 97 CG TYR A 6 11.557 4.517 -0.964 1.00 0.00 C ATOM 98 CD1 TYR A 6 10.926 5.655 -1.442 1.00 0.00 C ATOM 99 CD2 TYR A 6 12.831 4.650 -0.426 1.00 0.00 C ATOM 100 CE1 TYR A 6 11.544 6.883 -1.388 1.00 0.00 C ATOM 101 CE2 TYR A 6 13.454 5.884 -0.365 1.00 0.00 C ATOM 102 CZ TYR A 6 12.805 6.995 -0.851 1.00 0.00 C ATOM 103 OH TYR A 6 13.416 8.225 -0.799 1.00 0.00 O ATOM 0 H TYR A 6 11.698 2.469 1.203 1.00 0.00 H new ATOM 0 HA TYR A 6 9.310 3.725 0.288 1.00 0.00 H new ATOM 0 HB2 TYR A 6 11.633 2.393 -1.112 1.00 0.00 H new ATOM 0 HB3 TYR A 6 10.294 3.128 -1.971 1.00 0.00 H new ATOM 0 HD1 TYR A 6 9.935 5.576 -1.863 1.00 0.00 H new ATOM 0 HD2 TYR A 6 13.343 3.777 -0.050 1.00 0.00 H new ATOM 0 HE1 TYR A 6 11.039 7.759 -1.767 1.00 0.00 H new ATOM 0 HE2 TYR A 6 14.442 5.974 0.061 1.00 0.00 H new ATOM 0 HH TYR A 6 14.302 8.133 -0.390 1.00 0.00 H new ATOM 113 N ASN A 7 9.523 0.501 0.168 1.00 0.00 N ATOM 114 CA ASN A 7 8.772 -0.714 -0.092 1.00 0.00 C ATOM 115 C ASN A 7 7.619 -0.834 0.869 1.00 0.00 C ATOM 116 O ASN A 7 6.464 -0.838 0.477 1.00 0.00 O ATOM 117 CB ASN A 7 9.676 -1.958 -0.008 1.00 0.00 C ATOM 118 CG ASN A 7 10.585 -2.158 -1.225 1.00 0.00 C ATOM 119 OD1 ASN A 7 11.730 -2.565 -1.086 1.00 0.00 O ATOM 120 ND2 ASN A 7 10.063 -1.972 -2.410 1.00 0.00 N ATOM 0 H ASN A 7 10.405 0.358 0.660 1.00 0.00 H new ATOM 0 HA ASN A 7 8.378 -0.655 -1.107 1.00 0.00 H new ATOM 0 HB2 ASN A 7 10.296 -1.883 0.886 1.00 0.00 H new ATOM 0 HB3 ASN A 7 9.049 -2.841 0.112 1.00 0.00 H new ATOM 0 HD21 ASN A 7 10.614 -2.167 -3.246 1.00 0.00 H new ATOM 0 HD22 ASN A 7 9.105 -1.632 -2.498 1.00 0.00 H new ATOM 127 N MET A 8 7.937 -0.910 2.136 1.00 0.00 N ATOM 128 CA MET A 8 6.913 -1.035 3.141 1.00 0.00 C ATOM 129 C MET A 8 6.213 0.277 3.449 1.00 0.00 C ATOM 130 O MET A 8 5.050 0.421 3.185 1.00 0.00 O ATOM 131 CB MET A 8 7.425 -1.742 4.410 1.00 0.00 C ATOM 132 CG MET A 8 6.374 -1.898 5.524 1.00 0.00 C ATOM 133 SD MET A 8 4.778 -2.551 4.949 1.00 0.00 S ATOM 134 CE MET A 8 5.264 -4.038 4.075 1.00 0.00 C ATOM 0 H MET A 8 8.892 -0.888 2.495 1.00 0.00 H new ATOM 0 HA MET A 8 6.148 -1.681 2.709 1.00 0.00 H new ATOM 0 HB2 MET A 8 7.794 -2.730 4.136 1.00 0.00 H new ATOM 0 HB3 MET A 8 8.273 -1.183 4.805 1.00 0.00 H new ATOM 0 HG2 MET A 8 6.770 -2.561 6.293 1.00 0.00 H new ATOM 0 HG3 MET A 8 6.210 -0.928 5.993 1.00 0.00 H new ATOM 0 HE1 MET A 8 4.503 -4.806 4.213 1.00 0.00 H new ATOM 0 HE2 MET A 8 5.368 -3.818 3.013 1.00 0.00 H new ATOM 0 HE3 MET A 8 6.216 -4.395 4.467 1.00 0.00 H new ATOM 144 N GLY A 9 6.964 1.249 3.932 1.00 0.00 N ATOM 145 CA GLY A 9 6.376 2.507 4.408 1.00 0.00 C ATOM 146 C GLY A 9 5.636 3.289 3.339 1.00 0.00 C ATOM 147 O GLY A 9 4.482 3.679 3.541 1.00 0.00 O ATOM 0 H GLY A 9 7.980 1.201 4.009 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.688 2.288 5.224 1.00 0.00 H new ATOM 0 HA3 GLY A 9 7.168 3.133 4.818 1.00 0.00 H new ATOM 151 N HIS A 10 6.285 3.493 2.203 1.00 0.00 N ATOM 152 CA HIS A 10 5.711 4.268 1.114 1.00 0.00 C ATOM 153 C HIS A 10 4.435 3.605 0.587 1.00 0.00 C ATOM 154 O HIS A 10 3.416 4.272 0.392 1.00 0.00 O ATOM 155 CB HIS A 10 6.764 4.458 0.017 1.00 0.00 C ATOM 156 CG HIS A 10 6.365 5.376 -1.076 1.00 0.00 C ATOM 157 ND1 HIS A 10 5.720 6.561 -0.864 1.00 0.00 N ATOM 158 CD2 HIS A 10 6.534 5.272 -2.409 1.00 0.00 C ATOM 159 CE1 HIS A 10 5.515 7.133 -2.034 1.00 0.00 C ATOM 160 NE2 HIS A 10 5.993 6.397 -3.018 1.00 0.00 N ATOM 0 H HIS A 10 7.218 3.129 2.011 1.00 0.00 H new ATOM 0 HA HIS A 10 5.420 5.253 1.478 1.00 0.00 H new ATOM 0 HB2 HIS A 10 7.679 4.835 0.473 1.00 0.00 H new ATOM 0 HB3 HIS A 10 7.000 3.485 -0.413 1.00 0.00 H new ATOM 0 HD2 HIS A 10 7.012 4.449 -2.920 1.00 0.00 H new ATOM 0 HE1 HIS A 10 5.019 8.083 -2.169 1.00 0.00 H new ATOM 0 HE2 HIS A 10 5.970 6.609 -4.015 1.00 0.00 H new ATOM 168 N TYR A 11 4.477 2.294 0.422 1.00 0.00 N ATOM 169 CA TYR A 11 3.312 1.561 -0.029 1.00 0.00 C ATOM 170 C TYR A 11 2.253 1.432 1.026 1.00 0.00 C ATOM 171 O TYR A 11 1.089 1.471 0.707 1.00 0.00 O ATOM 172 CB TYR A 11 3.654 0.204 -0.588 1.00 0.00 C ATOM 173 CG TYR A 11 4.137 0.259 -1.999 1.00 0.00 C ATOM 174 CD1 TYR A 11 3.229 0.264 -3.037 1.00 0.00 C ATOM 175 CD2 TYR A 11 5.479 0.329 -2.296 1.00 0.00 C ATOM 176 CE1 TYR A 11 3.638 0.338 -4.339 1.00 0.00 C ATOM 177 CE2 TYR A 11 5.910 0.398 -3.605 1.00 0.00 C ATOM 178 CZ TYR A 11 4.982 0.406 -4.625 1.00 0.00 C ATOM 179 OH TYR A 11 5.397 0.498 -5.931 1.00 0.00 O ATOM 0 H TYR A 11 5.302 1.720 0.593 1.00 0.00 H new ATOM 0 HA TYR A 11 2.903 2.165 -0.839 1.00 0.00 H new ATOM 0 HB2 TYR A 11 4.421 -0.257 0.035 1.00 0.00 H new ATOM 0 HB3 TYR A 11 2.774 -0.437 -0.536 1.00 0.00 H new ATOM 0 HD1 TYR A 11 2.173 0.208 -2.817 1.00 0.00 H new ATOM 0 HD2 TYR A 11 6.203 0.330 -1.495 1.00 0.00 H new ATOM 0 HE1 TYR A 11 2.911 0.343 -5.138 1.00 0.00 H new ATOM 0 HE2 TYR A 11 6.965 0.445 -3.829 1.00 0.00 H new ATOM 0 HH TYR A 11 6.376 0.538 -5.961 1.00 0.00 H new ATOM 189 N ALA A 12 2.652 1.297 2.281 1.00 0.00 N ATOM 190 CA ALA A 12 1.706 1.167 3.387 1.00 0.00 C ATOM 191 C ALA A 12 0.755 2.343 3.421 1.00 0.00 C ATOM 192 O ALA A 12 -0.425 2.178 3.676 1.00 0.00 O ATOM 193 CB ALA A 12 2.426 1.024 4.719 1.00 0.00 C ATOM 0 H ALA A 12 3.632 1.274 2.564 1.00 0.00 H new ATOM 0 HA ALA A 12 1.127 0.259 3.221 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.693 0.929 5.520 1.00 0.00 H new ATOM 0 HB2 ALA A 12 3.057 0.136 4.698 1.00 0.00 H new ATOM 0 HB3 ALA A 12 3.044 1.904 4.895 1.00 0.00 H new ATOM 199 N GLY A 13 1.267 3.517 3.111 1.00 0.00 N ATOM 200 CA GLY A 13 0.437 4.693 3.056 1.00 0.00 C ATOM 201 C GLY A 13 -0.581 4.612 1.926 1.00 0.00 C ATOM 202 O GLY A 13 -1.779 4.835 2.133 1.00 0.00 O ATOM 0 H GLY A 13 2.251 3.677 2.895 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -0.083 4.816 4.006 1.00 0.00 H new ATOM 0 HA3 GLY A 13 1.063 5.574 2.919 1.00 0.00 H new ATOM 206 N LYS A 14 -0.117 4.221 0.757 1.00 0.00 N ATOM 207 CA LYS A 14 -0.968 4.167 -0.426 1.00 0.00 C ATOM 208 C LYS A 14 -1.927 2.985 -0.401 1.00 0.00 C ATOM 209 O LYS A 14 -3.092 3.113 -0.774 1.00 0.00 O ATOM 210 CB LYS A 14 -0.148 4.208 -1.726 1.00 0.00 C ATOM 211 CG LYS A 14 0.301 5.615 -2.160 1.00 0.00 C ATOM 212 CD LYS A 14 1.149 6.324 -1.114 1.00 0.00 C ATOM 213 CE LYS A 14 1.552 7.708 -1.587 1.00 0.00 C ATOM 214 NZ LYS A 14 2.240 8.487 -0.546 1.00 0.00 N ATOM 0 H LYS A 14 0.848 3.934 0.595 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.583 5.067 -0.403 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.736 3.582 -1.602 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.741 3.767 -2.527 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.869 5.538 -3.087 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.580 6.220 -2.375 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.591 6.403 -0.181 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.041 5.734 -0.903 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.204 7.615 -2.456 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.663 8.249 -1.912 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 2.492 9.423 -0.923 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.611 8.602 0.274 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.104 7.988 -0.252 1.00 0.00 H new ATOM 228 N ALA A 15 -1.457 1.861 0.081 1.00 0.00 N ATOM 229 CA ALA A 15 -2.267 0.662 0.177 1.00 0.00 C ATOM 230 C ALA A 15 -3.369 0.833 1.199 1.00 0.00 C ATOM 231 O ALA A 15 -4.440 0.292 1.048 1.00 0.00 O ATOM 232 CB ALA A 15 -1.409 -0.555 0.495 1.00 0.00 C ATOM 0 H ALA A 15 -0.502 1.747 0.419 1.00 0.00 H new ATOM 0 HA ALA A 15 -2.734 0.495 -0.794 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -2.042 -1.440 0.561 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -0.670 -0.696 -0.294 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -0.899 -0.402 1.446 1.00 0.00 H new ATOM 238 N THR A 16 -3.115 1.613 2.217 1.00 0.00 N ATOM 239 CA THR A 16 -4.107 1.866 3.214 1.00 0.00 C ATOM 240 C THR A 16 -5.175 2.823 2.697 1.00 0.00 C ATOM 241 O THR A 16 -6.358 2.643 2.967 1.00 0.00 O ATOM 242 CB THR A 16 -3.485 2.377 4.520 1.00 0.00 C ATOM 243 OG1 THR A 16 -2.535 1.411 4.984 1.00 0.00 O ATOM 244 CG2 THR A 16 -4.543 2.555 5.590 1.00 0.00 C ATOM 0 H THR A 16 -2.223 2.083 2.373 1.00 0.00 H new ATOM 0 HA THR A 16 -4.591 0.916 3.439 1.00 0.00 H new ATOM 0 HB THR A 16 -3.009 3.339 4.327 1.00 0.00 H new ATOM 0 HG1 THR A 16 -1.762 1.397 4.382 1.00 0.00 H new ATOM 0 HG21 THR A 16 -4.077 2.918 6.506 1.00 0.00 H new ATOM 0 HG22 THR A 16 -5.286 3.277 5.250 1.00 0.00 H new ATOM 0 HG23 THR A 16 -5.028 1.599 5.784 1.00 0.00 H new ATOM 252 N ILE A 17 -4.783 3.818 1.945 1.00 0.00 N ATOM 253 CA ILE A 17 -5.779 4.710 1.422 1.00 0.00 C ATOM 254 C ILE A 17 -6.522 4.083 0.229 1.00 0.00 C ATOM 255 O ILE A 17 -7.733 4.006 0.243 1.00 0.00 O ATOM 256 CB ILE A 17 -5.238 6.148 1.109 1.00 0.00 C ATOM 257 CG1 ILE A 17 -6.355 7.079 0.624 1.00 0.00 C ATOM 258 CG2 ILE A 17 -4.087 6.138 0.130 1.00 0.00 C ATOM 259 CD1 ILE A 17 -7.455 7.317 1.646 1.00 0.00 C ATOM 0 H ILE A 17 -3.818 4.026 1.689 1.00 0.00 H new ATOM 0 HA ILE A 17 -6.506 4.856 2.221 1.00 0.00 H new ATOM 0 HB ILE A 17 -4.853 6.538 2.051 1.00 0.00 H new ATOM 0 HG12 ILE A 17 -5.918 8.038 0.347 1.00 0.00 H new ATOM 0 HG13 ILE A 17 -6.798 6.658 -0.278 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -3.753 7.160 -0.049 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -3.264 5.554 0.542 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -4.413 5.692 -0.810 1.00 0.00 H new ATOM 0 HD11 ILE A 17 -8.205 7.986 1.224 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -7.921 6.367 1.907 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -7.028 7.769 2.541 1.00 0.00 H new ATOM 271 N PHE A 18 -5.799 3.638 -0.774 1.00 0.00 N ATOM 272 CA PHE A 18 -6.402 3.074 -1.969 1.00 0.00 C ATOM 273 C PHE A 18 -6.880 1.641 -1.789 1.00 0.00 C ATOM 274 O PHE A 18 -8.072 1.355 -1.908 1.00 0.00 O ATOM 275 CB PHE A 18 -5.469 3.178 -3.156 1.00 0.00 C ATOM 276 CG PHE A 18 -5.048 4.578 -3.450 1.00 0.00 C ATOM 277 CD1 PHE A 18 -3.716 4.923 -3.531 1.00 0.00 C ATOM 278 CD2 PHE A 18 -5.999 5.549 -3.638 1.00 0.00 C ATOM 279 CE1 PHE A 18 -3.341 6.221 -3.799 1.00 0.00 C ATOM 280 CE2 PHE A 18 -5.639 6.849 -3.904 1.00 0.00 C ATOM 281 CZ PHE A 18 -4.307 7.189 -3.988 1.00 0.00 C ATOM 0 H PHE A 18 -4.779 3.655 -0.788 1.00 0.00 H new ATOM 0 HA PHE A 18 -7.291 3.675 -2.163 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.583 2.571 -2.968 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -5.961 2.761 -4.035 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -2.958 4.168 -3.383 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -7.045 5.288 -3.576 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -2.295 6.481 -3.861 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -6.400 7.602 -4.047 1.00 0.00 H new ATOM 0 HZ PHE A 18 -4.020 8.208 -4.201 1.00 0.00 H new ATOM 291 N GLY A 19 -5.936 0.755 -1.507 1.00 0.00 N ATOM 292 CA GLY A 19 -6.219 -0.673 -1.390 1.00 0.00 C ATOM 293 C GLY A 19 -7.242 -0.975 -0.337 1.00 0.00 C ATOM 294 O GLY A 19 -8.236 -1.656 -0.595 1.00 0.00 O ATOM 0 H GLY A 19 -4.958 1.000 -1.353 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -6.570 -1.050 -2.351 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -5.296 -1.204 -1.157 1.00 0.00 H new ATOM 298 N LEU A 20 -7.023 -0.454 0.847 1.00 0.00 N ATOM 299 CA LEU A 20 -7.980 -0.615 1.914 1.00 0.00 C ATOM 300 C LEU A 20 -9.320 0.009 1.616 1.00 0.00 C ATOM 301 O LEU A 20 -10.314 -0.457 2.094 1.00 0.00 O ATOM 302 CB LEU A 20 -7.477 -0.172 3.259 1.00 0.00 C ATOM 303 CG LEU A 20 -6.862 -1.260 4.117 1.00 0.00 C ATOM 304 CD1 LEU A 20 -5.510 -1.727 3.602 1.00 0.00 C ATOM 305 CD2 LEU A 20 -6.794 -0.833 5.560 1.00 0.00 C ATOM 0 H LEU A 20 -6.192 0.084 1.095 1.00 0.00 H new ATOM 0 HA LEU A 20 -8.124 -1.694 1.970 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -6.734 0.612 3.110 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -8.306 0.275 3.808 1.00 0.00 H new ATOM 0 HG LEU A 20 -7.521 -2.125 4.051 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -5.120 -2.506 4.257 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -5.622 -2.124 2.593 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -4.817 -0.886 3.586 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -6.349 -1.631 6.155 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -6.184 0.066 5.645 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -7.800 -0.625 5.926 1.00 0.00 H new ATOM 317 N ALA A 21 -9.354 1.062 0.851 1.00 0.00 N ATOM 318 CA ALA A 21 -10.652 1.627 0.447 1.00 0.00 C ATOM 319 C ALA A 21 -11.410 0.628 -0.418 1.00 0.00 C ATOM 320 O ALA A 21 -12.615 0.491 -0.311 1.00 0.00 O ATOM 321 CB ALA A 21 -10.499 2.931 -0.296 1.00 0.00 C ATOM 0 H ALA A 21 -8.534 1.551 0.492 1.00 0.00 H new ATOM 0 HA ALA A 21 -11.215 1.830 1.358 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -11.483 3.309 -0.573 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -9.998 3.658 0.344 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -9.905 2.770 -1.196 1.00 0.00 H new ATOM 327 N ALA A 22 -10.682 -0.101 -1.221 1.00 0.00 N ATOM 328 CA ALA A 22 -11.276 -1.088 -2.106 1.00 0.00 C ATOM 329 C ALA A 22 -11.707 -2.314 -1.323 1.00 0.00 C ATOM 330 O ALA A 22 -12.672 -2.971 -1.656 1.00 0.00 O ATOM 331 CB ALA A 22 -10.312 -1.469 -3.219 1.00 0.00 C ATOM 0 H ALA A 22 -9.666 -0.034 -1.286 1.00 0.00 H new ATOM 0 HA ALA A 22 -12.160 -0.646 -2.565 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -10.780 -2.209 -3.868 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -10.060 -0.583 -3.802 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -9.404 -1.889 -2.786 1.00 0.00 H new ATOM 337 N TRP A 23 -10.978 -2.611 -0.295 1.00 0.00 N ATOM 338 CA TRP A 23 -11.246 -3.773 0.506 1.00 0.00 C ATOM 339 C TRP A 23 -12.204 -3.512 1.649 1.00 0.00 C ATOM 340 O TRP A 23 -13.135 -4.240 1.841 1.00 0.00 O ATOM 341 CB TRP A 23 -9.939 -4.366 0.989 1.00 0.00 C ATOM 342 CG TRP A 23 -9.706 -5.733 0.450 1.00 0.00 C ATOM 343 CD1 TRP A 23 -9.376 -6.835 1.157 1.00 0.00 C ATOM 344 CD2 TRP A 23 -9.845 -6.154 -0.913 1.00 0.00 C ATOM 345 NE1 TRP A 23 -9.263 -7.920 0.318 1.00 0.00 N ATOM 346 CE2 TRP A 23 -9.558 -7.525 -0.960 1.00 0.00 C ATOM 347 CE3 TRP A 23 -10.182 -5.495 -2.097 1.00 0.00 C ATOM 348 CZ2 TRP A 23 -9.595 -8.251 -2.149 1.00 0.00 C ATOM 349 CZ3 TRP A 23 -10.225 -6.205 -3.266 1.00 0.00 C ATOM 350 CH2 TRP A 23 -9.938 -7.574 -3.288 1.00 0.00 C ATOM 0 H TRP A 23 -10.179 -2.058 0.017 1.00 0.00 H new ATOM 0 HA TRP A 23 -11.758 -4.497 -0.128 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -9.116 -3.716 0.692 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -9.940 -4.403 2.078 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -9.223 -6.861 2.226 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -9.002 -8.864 0.602 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -10.406 -4.438 -2.090 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -9.362 -9.305 -2.171 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -10.484 -5.701 -4.185 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -9.988 -8.109 -4.225 1.00 0.00 H new ATOM 361 N ALA A 24 -11.952 -2.496 2.408 1.00 0.00 N ATOM 362 CA ALA A 24 -12.787 -2.183 3.540 1.00 0.00 C ATOM 363 C ALA A 24 -14.095 -1.530 3.107 1.00 0.00 C ATOM 364 O ALA A 24 -15.169 -1.921 3.528 1.00 0.00 O ATOM 365 CB ALA A 24 -12.050 -1.272 4.501 1.00 0.00 C ATOM 0 H ALA A 24 -11.168 -1.858 2.269 1.00 0.00 H new ATOM 0 HA ALA A 24 -13.027 -3.120 4.042 1.00 0.00 H new ATOM 0 HB1 ALA A 24 -12.693 -1.044 5.351 1.00 0.00 H new ATOM 0 HB2 ALA A 24 -11.146 -1.769 4.853 1.00 0.00 H new ATOM 0 HB3 ALA A 24 -11.781 -0.347 3.991 1.00 0.00 H new ATOM 371 N LEU A 25 -13.971 -0.487 2.312 1.00 0.00 N ATOM 372 CA LEU A 25 -15.115 0.310 1.890 1.00 0.00 C ATOM 373 C LEU A 25 -15.901 -0.276 0.709 1.00 0.00 C ATOM 374 O LEU A 25 -17.113 -0.117 0.636 1.00 0.00 O ATOM 375 CB LEU A 25 -14.683 1.751 1.585 1.00 0.00 C ATOM 376 CG LEU A 25 -14.107 2.563 2.758 1.00 0.00 C ATOM 377 CD1 LEU A 25 -13.677 3.937 2.291 1.00 0.00 C ATOM 378 CD2 LEU A 25 -15.116 2.684 3.887 1.00 0.00 C ATOM 0 H LEU A 25 -13.078 -0.165 1.938 1.00 0.00 H new ATOM 0 HA LEU A 25 -15.805 0.298 2.734 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -13.936 1.721 0.792 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -15.545 2.288 1.190 1.00 0.00 H new ATOM 0 HG LEU A 25 -13.234 2.031 3.137 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -13.272 4.497 3.134 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -12.912 3.837 1.521 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -14.537 4.468 1.882 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -14.682 3.263 4.702 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -16.012 3.187 3.522 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -15.379 1.690 4.248 1.00 0.00 H new ATOM 390 N LEU A 26 -15.214 -0.914 -0.208 1.00 0.00 N ATOM 391 CA LEU A 26 -15.837 -1.365 -1.445 1.00 0.00 C ATOM 392 C LEU A 26 -16.245 -2.835 -1.415 1.00 0.00 C ATOM 393 O LEU A 26 -17.130 -3.252 -2.156 1.00 0.00 O ATOM 394 CB LEU A 26 -14.881 -1.085 -2.608 1.00 0.00 C ATOM 395 CG LEU A 26 -15.330 -1.483 -4.000 1.00 0.00 C ATOM 396 CD1 LEU A 26 -16.465 -0.593 -4.492 1.00 0.00 C ATOM 397 CD2 LEU A 26 -14.153 -1.480 -4.963 1.00 0.00 C ATOM 0 H LEU A 26 -14.222 -1.136 -0.128 1.00 0.00 H new ATOM 0 HA LEU A 26 -16.765 -0.808 -1.574 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -14.668 -0.016 -2.617 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -13.941 -1.596 -2.400 1.00 0.00 H new ATOM 0 HG LEU A 26 -15.720 -2.500 -3.955 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -16.764 -0.904 -5.493 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -17.315 -0.681 -3.816 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -16.129 0.443 -4.520 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -14.495 -1.768 -5.957 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -13.719 -0.481 -5.004 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -13.400 -2.189 -4.619 1.00 0.00 H new ATOM 409 N ALA A 27 -15.636 -3.583 -0.575 1.00 0.00 N ATOM 410 CA ALA A 27 -15.882 -5.023 -0.527 1.00 0.00 C ATOM 411 C ALA A 27 -16.813 -5.401 0.624 1.00 0.00 C ATOM 412 O ALA A 27 -16.372 -5.388 1.781 1.00 0.00 O ATOM 413 CB ALA A 27 -14.568 -5.810 -0.493 1.00 0.00 C ATOM 414 OXT ALA A 27 -17.989 -5.724 0.358 1.00 0.00 O ATOM 0 H ALA A 27 -14.954 -3.245 0.104 1.00 0.00 H new ATOM 0 HA ALA A 27 -16.398 -5.300 -1.446 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -14.784 -6.878 -0.458 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -13.987 -5.587 -1.388 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -13.997 -5.526 0.391 1.00 0.00 H new TER 420 ALA A 27