USER MOD reduce.3.24.130724 H: found=0, std=0, add=234, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 236 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 PHE N :NH3+ 150:sc= 0.042 (180deg=0) USER MOD Single : A 3 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 7 SER OG : rot 24:sc= 0.165 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot -84:sc= 0.155 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot 29:sc= 0.236 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 49.109 25.444 13.853 1.00 0.00 N ATOM 2 CA PHE A 1 49.396 26.822 13.399 1.00 0.00 C ATOM 3 C PHE A 1 50.356 26.713 12.192 1.00 0.00 C ATOM 4 O PHE A 1 51.448 26.147 12.314 1.00 0.00 O ATOM 5 CB PHE A 1 50.014 27.685 14.529 1.00 0.00 C ATOM 6 CG PHE A 1 49.037 28.088 15.658 1.00 0.00 C ATOM 7 CD1 PHE A 1 48.293 29.261 15.572 1.00 0.00 C ATOM 8 CD2 PHE A 1 48.891 27.280 16.781 1.00 0.00 C ATOM 9 CE1 PHE A 1 47.425 29.614 16.586 1.00 0.00 C ATOM 10 CE2 PHE A 1 48.020 27.639 17.791 1.00 0.00 C ATOM 11 CZ PHE A 1 47.289 28.805 17.695 1.00 0.00 C ATOM 0 H1 PHE A 1 48.925 25.447 14.877 1.00 0.00 H new ATOM 0 H2 PHE A 1 48.273 25.080 13.352 1.00 0.00 H new ATOM 0 H3 PHE A 1 49.927 24.834 13.650 1.00 0.00 H new ATOM 0 HA PHE A 1 48.470 27.322 13.113 1.00 0.00 H new ATOM 0 HB2 PHE A 1 50.847 27.136 14.969 1.00 0.00 H new ATOM 0 HB3 PHE A 1 50.428 28.592 14.087 1.00 0.00 H new ATOM 0 HD1 PHE A 1 48.395 29.899 14.707 1.00 0.00 H new ATOM 0 HD2 PHE A 1 49.462 26.367 16.864 1.00 0.00 H new ATOM 0 HE1 PHE A 1 46.851 30.526 16.511 1.00 0.00 H new ATOM 0 HE2 PHE A 1 47.911 27.005 18.658 1.00 0.00 H new ATOM 0 HZ PHE A 1 46.611 29.084 18.488 1.00 0.00 H new ATOM 23 N VAL A 2 49.936 27.268 11.024 1.00 0.00 N ATOM 24 CA VAL A 2 50.693 27.288 9.714 1.00 0.00 C ATOM 25 C VAL A 2 50.375 25.893 9.069 1.00 0.00 C ATOM 26 O VAL A 2 51.043 24.908 9.406 1.00 0.00 O ATOM 27 CB VAL A 2 52.238 27.701 9.680 1.00 0.00 C ATOM 28 CG1 VAL A 2 52.859 27.834 8.254 1.00 0.00 C ATOM 29 CG2 VAL A 2 52.570 29.002 10.467 1.00 0.00 C ATOM 0 H VAL A 2 49.031 27.734 10.951 1.00 0.00 H new ATOM 0 HA VAL A 2 50.343 28.144 9.137 1.00 0.00 H new ATOM 0 HB VAL A 2 52.695 26.846 10.178 1.00 0.00 H new ATOM 0 HG11 VAL A 2 53.908 28.117 8.339 1.00 0.00 H new ATOM 0 HG12 VAL A 2 52.782 26.880 7.733 1.00 0.00 H new ATOM 0 HG13 VAL A 2 52.321 28.598 7.693 1.00 0.00 H new ATOM 0 HG21 VAL A 2 53.637 29.210 10.393 1.00 0.00 H new ATOM 0 HG22 VAL A 2 52.008 29.835 10.046 1.00 0.00 H new ATOM 0 HG23 VAL A 2 52.298 28.873 11.514 1.00 0.00 H new ATOM 39 N ASN A 3 49.357 25.850 8.182 1.00 0.00 N ATOM 40 CA ASN A 3 48.918 24.614 7.475 1.00 0.00 C ATOM 41 C ASN A 3 48.575 25.038 6.026 1.00 0.00 C ATOM 42 O ASN A 3 47.718 25.905 5.814 1.00 0.00 O ATOM 43 CB ASN A 3 47.685 23.964 8.154 1.00 0.00 C ATOM 44 CG ASN A 3 47.979 23.261 9.491 1.00 0.00 C ATOM 45 OD1 ASN A 3 48.350 22.088 9.519 1.00 0.00 O ATOM 46 ND2 ASN A 3 47.822 23.951 10.611 1.00 0.00 N ATOM 0 H ASN A 3 48.810 26.673 7.931 1.00 0.00 H new ATOM 0 HA ASN A 3 49.709 23.865 7.501 1.00 0.00 H new ATOM 0 HB2 ASN A 3 46.933 24.735 8.323 1.00 0.00 H new ATOM 0 HB3 ASN A 3 47.250 23.239 7.467 1.00 0.00 H new ATOM 0 HD21 ASN A 3 48.009 23.511 11.512 1.00 0.00 H new ATOM 0 HD22 ASN A 3 47.514 24.923 10.572 1.00 0.00 H new ATOM 53 N GLN A 4 49.254 24.414 5.025 1.00 0.00 N ATOM 54 CA GLN A 4 49.093 24.657 3.544 1.00 0.00 C ATOM 55 C GLN A 4 49.533 26.103 3.166 1.00 0.00 C ATOM 56 O GLN A 4 49.051 27.048 3.800 1.00 0.00 O ATOM 57 CB GLN A 4 47.692 24.362 2.906 1.00 0.00 C ATOM 58 CG GLN A 4 47.211 22.895 2.930 1.00 0.00 C ATOM 59 CD GLN A 4 45.826 22.735 2.293 1.00 0.00 C ATOM 60 OE1 GLN A 4 45.699 22.677 1.071 1.00 0.00 O ATOM 61 NE2 GLN A 4 44.767 22.660 3.088 1.00 0.00 N ATOM 0 H GLN A 4 49.956 23.701 5.223 1.00 0.00 H new ATOM 0 HA GLN A 4 49.751 23.903 3.112 1.00 0.00 H new ATOM 0 HB2 GLN A 4 46.949 24.971 3.421 1.00 0.00 H new ATOM 0 HB3 GLN A 4 47.714 24.695 1.868 1.00 0.00 H new ATOM 0 HG2 GLN A 4 47.929 22.269 2.399 1.00 0.00 H new ATOM 0 HG3 GLN A 4 47.180 22.540 3.960 1.00 0.00 H new ATOM 0 HE21 GLN A 4 44.885 22.709 4.100 1.00 0.00 H new ATOM 0 HE22 GLN A 4 43.835 22.553 2.687 1.00 0.00 H new ATOM 70 N HIS A 5 50.416 26.241 2.151 1.00 0.00 N ATOM 71 CA HIS A 5 50.932 27.551 1.673 1.00 0.00 C ATOM 72 C HIS A 5 50.019 28.015 0.504 1.00 0.00 C ATOM 73 O HIS A 5 49.886 27.293 -0.491 1.00 0.00 O ATOM 74 CB HIS A 5 52.408 27.372 1.240 1.00 0.00 C ATOM 75 CG HIS A 5 53.163 28.671 1.000 1.00 0.00 C ATOM 76 ND1 HIS A 5 53.823 29.387 1.985 1.00 0.00 N ATOM 77 CD2 HIS A 5 53.287 29.313 -0.241 1.00 0.00 C ATOM 78 CE1 HIS A 5 54.301 30.428 1.234 1.00 0.00 C ATOM 79 NE2 HIS A 5 54.032 30.472 -0.109 1.00 0.00 N ATOM 0 H HIS A 5 50.794 25.446 1.636 1.00 0.00 H new ATOM 0 HA HIS A 5 50.912 28.315 2.450 1.00 0.00 H new ATOM 0 HB2 HIS A 5 52.931 26.801 2.007 1.00 0.00 H new ATOM 0 HB3 HIS A 5 52.435 26.778 0.326 1.00 0.00 H new ATOM 0 HD2 HIS A 5 52.862 28.954 -1.167 1.00 0.00 H new ATOM 0 HE1 HIS A 5 54.886 31.209 1.697 1.00 0.00 H new ATOM 0 HE2 HIS A 5 54.303 31.161 -0.810 1.00 0.00 H new ATOM 88 N LEU A 6 49.420 29.215 0.656 1.00 0.00 N ATOM 89 CA LEU A 6 48.511 29.824 -0.357 1.00 0.00 C ATOM 90 C LEU A 6 49.364 30.755 -1.256 1.00 0.00 C ATOM 91 O LEU A 6 50.024 31.666 -0.741 1.00 0.00 O ATOM 92 CB LEU A 6 47.345 30.632 0.304 1.00 0.00 C ATOM 93 CG LEU A 6 46.203 29.865 1.074 1.00 0.00 C ATOM 94 CD1 LEU A 6 45.435 30.802 2.039 1.00 0.00 C ATOM 95 CD2 LEU A 6 45.185 29.119 0.163 1.00 0.00 C ATOM 0 H LEU A 6 49.549 29.796 1.484 1.00 0.00 H new ATOM 0 HA LEU A 6 48.046 29.030 -0.942 1.00 0.00 H new ATOM 0 HB2 LEU A 6 47.793 31.337 1.004 1.00 0.00 H new ATOM 0 HB3 LEU A 6 46.870 31.220 -0.481 1.00 0.00 H new ATOM 0 HG LEU A 6 46.735 29.099 1.638 1.00 0.00 H new ATOM 0 HD11 LEU A 6 44.656 30.237 2.551 1.00 0.00 H new ATOM 0 HD12 LEU A 6 46.127 31.214 2.773 1.00 0.00 H new ATOM 0 HD13 LEU A 6 44.981 31.615 1.472 1.00 0.00 H new ATOM 0 HD21 LEU A 6 44.438 28.622 0.783 1.00 0.00 H new ATOM 0 HD22 LEU A 6 44.692 29.835 -0.495 1.00 0.00 H new ATOM 0 HD23 LEU A 6 45.710 28.377 -0.438 1.00 0.00 H new ATOM 107 N SER A 7 49.322 30.506 -2.581 1.00 0.00 N ATOM 108 CA SER A 7 50.073 31.290 -3.594 1.00 0.00 C ATOM 109 C SER A 7 49.252 32.512 -4.068 1.00 0.00 C ATOM 110 O SER A 7 48.072 32.357 -4.407 1.00 0.00 O ATOM 111 CB SER A 7 50.392 30.380 -4.786 1.00 0.00 C ATOM 112 OG SER A 7 49.207 29.891 -5.404 1.00 0.00 O ATOM 0 H SER A 7 48.765 29.753 -2.984 1.00 0.00 H new ATOM 0 HA SER A 7 50.996 31.659 -3.147 1.00 0.00 H new ATOM 0 HB2 SER A 7 50.983 30.931 -5.517 1.00 0.00 H new ATOM 0 HB3 SER A 7 51.001 29.541 -4.451 1.00 0.00 H new ATOM 0 HG SER A 7 48.464 30.502 -5.217 1.00 0.00 H new ATOM 118 N GLY A 8 49.902 33.693 -4.093 1.00 0.00 N ATOM 119 CA GLY A 8 49.275 34.966 -4.519 1.00 0.00 C ATOM 120 C GLY A 8 48.634 35.701 -3.335 1.00 0.00 C ATOM 121 O GLY A 8 47.433 35.524 -3.103 1.00 0.00 O ATOM 0 H GLY A 8 50.879 33.794 -3.818 1.00 0.00 H new ATOM 0 HA2 GLY A 8 50.026 35.606 -4.982 1.00 0.00 H new ATOM 0 HA3 GLY A 8 48.518 34.764 -5.276 1.00 0.00 H new ATOM 125 N SER A 9 49.448 36.502 -2.619 1.00 0.00 N ATOM 126 CA SER A 9 48.997 37.292 -1.437 1.00 0.00 C ATOM 127 C SER A 9 48.191 38.591 -1.737 1.00 0.00 C ATOM 128 O SER A 9 47.255 38.842 -0.971 1.00 0.00 O ATOM 129 CB SER A 9 50.217 37.573 -0.543 1.00 0.00 C ATOM 130 OG SER A 9 49.813 38.188 0.673 1.00 0.00 O ATOM 0 H SER A 9 50.437 36.625 -2.837 1.00 0.00 H new ATOM 0 HA SER A 9 48.262 36.673 -0.923 1.00 0.00 H new ATOM 0 HB2 SER A 9 50.741 36.641 -0.329 1.00 0.00 H new ATOM 0 HB3 SER A 9 50.919 38.220 -1.069 1.00 0.00 H new ATOM 0 HG SER A 9 50.601 38.359 1.231 1.00 0.00 H new ATOM 136 N HIS A 10 48.508 39.398 -2.792 1.00 0.00 N ATOM 137 CA HIS A 10 47.761 40.658 -3.147 1.00 0.00 C ATOM 138 C HIS A 10 46.227 40.443 -3.411 1.00 0.00 C ATOM 139 O HIS A 10 45.427 41.167 -2.801 1.00 0.00 O ATOM 140 CB HIS A 10 48.468 41.433 -4.294 1.00 0.00 C ATOM 141 CG HIS A 10 49.794 42.085 -3.930 1.00 0.00 C ATOM 142 ND1 HIS A 10 49.922 43.354 -3.393 1.00 0.00 N ATOM 143 CD2 HIS A 10 51.054 41.490 -4.092 1.00 0.00 C ATOM 144 CE1 HIS A 10 51.285 43.419 -3.274 1.00 0.00 C ATOM 145 NE2 HIS A 10 52.049 42.351 -3.666 1.00 0.00 N ATOM 0 H HIS A 10 49.285 39.200 -3.422 1.00 0.00 H new ATOM 0 HA HIS A 10 47.795 41.287 -2.258 1.00 0.00 H new ATOM 0 HB2 HIS A 10 48.638 40.745 -5.122 1.00 0.00 H new ATOM 0 HB3 HIS A 10 47.791 42.207 -4.656 1.00 0.00 H new ATOM 0 HD2 HIS A 10 51.223 40.501 -4.492 1.00 0.00 H new ATOM 0 HE1 HIS A 10 51.754 44.306 -2.874 1.00 0.00 H new ATOM 0 HE2 HIS A 10 53.061 42.227 -3.649 1.00 0.00 H new ATOM 154 N LEU A 11 45.828 39.427 -4.236 1.00 0.00 N ATOM 155 CA LEU A 11 44.409 39.068 -4.524 1.00 0.00 C ATOM 156 C LEU A 11 43.720 38.585 -3.200 1.00 0.00 C ATOM 157 O LEU A 11 43.000 39.403 -2.632 1.00 0.00 O ATOM 158 CB LEU A 11 44.388 38.114 -5.786 1.00 0.00 C ATOM 159 CG LEU A 11 43.073 37.374 -6.230 1.00 0.00 C ATOM 160 CD1 LEU A 11 41.969 38.310 -6.793 1.00 0.00 C ATOM 161 CD2 LEU A 11 43.369 36.252 -7.258 1.00 0.00 C ATOM 0 H LEU A 11 46.495 38.829 -4.724 1.00 0.00 H new ATOM 0 HA LEU A 11 43.783 39.909 -4.824 1.00 0.00 H new ATOM 0 HB2 LEU A 11 44.722 38.707 -6.638 1.00 0.00 H new ATOM 0 HB3 LEU A 11 45.143 37.346 -5.616 1.00 0.00 H new ATOM 0 HG LEU A 11 42.682 36.941 -5.309 1.00 0.00 H new ATOM 0 HD11 LEU A 11 41.098 37.718 -7.074 1.00 0.00 H new ATOM 0 HD12 LEU A 11 41.683 39.035 -6.031 1.00 0.00 H new ATOM 0 HD13 LEU A 11 42.349 38.835 -7.669 1.00 0.00 H new ATOM 0 HD21 LEU A 11 42.437 35.763 -7.541 1.00 0.00 H new ATOM 0 HD22 LEU A 11 43.836 36.684 -8.143 1.00 0.00 H new ATOM 0 HD23 LEU A 11 44.042 35.519 -6.813 1.00 0.00 H new ATOM 173 N VAL A 12 44.057 37.389 -2.650 1.00 0.00 N ATOM 174 CA VAL A 12 43.511 36.792 -1.365 1.00 0.00 C ATOM 175 C VAL A 12 43.504 37.785 -0.152 1.00 0.00 C ATOM 176 O VAL A 12 42.695 37.542 0.748 1.00 0.00 O ATOM 177 CB VAL A 12 44.159 35.373 -1.024 1.00 0.00 C ATOM 178 CG1 VAL A 12 43.376 34.551 0.046 1.00 0.00 C ATOM 179 CG2 VAL A 12 44.455 34.396 -2.215 1.00 0.00 C ATOM 0 H VAL A 12 44.742 36.777 -3.093 1.00 0.00 H new ATOM 0 HA VAL A 12 42.456 36.601 -1.561 1.00 0.00 H new ATOM 0 HB VAL A 12 45.118 35.721 -0.641 1.00 0.00 H new ATOM 0 HG11 VAL A 12 43.883 33.602 0.218 1.00 0.00 H new ATOM 0 HG12 VAL A 12 43.333 35.114 0.978 1.00 0.00 H new ATOM 0 HG13 VAL A 12 42.363 34.362 -0.310 1.00 0.00 H new ATOM 0 HG21 VAL A 12 44.893 33.475 -1.830 1.00 0.00 H new ATOM 0 HG22 VAL A 12 43.526 34.166 -2.736 1.00 0.00 H new ATOM 0 HG23 VAL A 12 45.152 34.867 -2.908 1.00 0.00 H new ATOM 189 N GLU A 13 44.399 38.803 -0.055 1.00 0.00 N ATOM 190 CA GLU A 13 44.322 39.834 1.021 1.00 0.00 C ATOM 191 C GLU A 13 43.129 40.790 0.662 1.00 0.00 C ATOM 192 O GLU A 13 42.126 40.624 1.341 1.00 0.00 O ATOM 193 CB GLU A 13 45.647 40.583 1.345 1.00 0.00 C ATOM 194 CG GLU A 13 46.804 39.788 1.996 1.00 0.00 C ATOM 195 CD GLU A 13 46.637 39.524 3.493 1.00 0.00 C ATOM 196 OE1 GLU A 13 46.032 38.555 3.947 1.00 0.00 O ATOM 197 OE2 GLU A 13 47.239 40.492 4.253 1.00 0.00 O ATOM 0 H GLU A 13 45.177 38.934 -0.702 1.00 0.00 H new ATOM 0 HA GLU A 13 44.139 39.325 1.967 1.00 0.00 H new ATOM 0 HB2 GLU A 13 46.021 41.012 0.415 1.00 0.00 H new ATOM 0 HB3 GLU A 13 45.404 41.416 2.005 1.00 0.00 H new ATOM 0 HG2 GLU A 13 46.904 38.832 1.482 1.00 0.00 H new ATOM 0 HG3 GLU A 13 47.735 40.333 1.839 1.00 0.00 H new ATOM 205 N ALA A 14 43.083 41.533 -0.478 1.00 0.00 N ATOM 206 CA ALA A 14 41.979 42.487 -0.853 1.00 0.00 C ATOM 207 C ALA A 14 40.472 42.218 -0.534 1.00 0.00 C ATOM 208 O ALA A 14 39.773 43.187 -0.220 1.00 0.00 O ATOM 209 CB ALA A 14 42.096 42.533 -2.400 1.00 0.00 C ATOM 0 H ALA A 14 43.821 41.491 -1.181 1.00 0.00 H new ATOM 0 HA ALA A 14 42.156 43.368 -0.236 1.00 0.00 H new ATOM 0 HB1 ALA A 14 41.336 43.203 -2.803 1.00 0.00 H new ATOM 0 HB2 ALA A 14 43.085 42.896 -2.679 1.00 0.00 H new ATOM 0 HB3 ALA A 14 41.949 41.532 -2.806 1.00 0.00 H new ATOM 215 N LEU A 15 39.993 40.964 -0.607 1.00 0.00 N ATOM 216 CA LEU A 15 38.572 40.565 -0.349 1.00 0.00 C ATOM 217 C LEU A 15 38.071 40.516 1.099 1.00 0.00 C ATOM 218 O LEU A 15 36.894 40.791 1.367 1.00 0.00 O ATOM 219 CB LEU A 15 38.227 39.219 -1.122 1.00 0.00 C ATOM 220 CG LEU A 15 39.151 37.945 -1.235 1.00 0.00 C ATOM 221 CD1 LEU A 15 40.234 38.153 -2.319 1.00 0.00 C ATOM 222 CD2 LEU A 15 39.768 37.491 0.117 1.00 0.00 C ATOM 0 H LEU A 15 40.586 40.171 -0.852 1.00 0.00 H new ATOM 0 HA LEU A 15 38.012 41.412 -0.745 1.00 0.00 H new ATOM 0 HB2 LEU A 15 37.291 38.865 -0.690 1.00 0.00 H new ATOM 0 HB3 LEU A 15 38.012 39.517 -2.148 1.00 0.00 H new ATOM 0 HG LEU A 15 38.503 37.123 -1.540 1.00 0.00 H new ATOM 0 HD11 LEU A 15 40.861 37.264 -2.382 1.00 0.00 H new ATOM 0 HD12 LEU A 15 39.755 38.329 -3.282 1.00 0.00 H new ATOM 0 HD13 LEU A 15 40.850 39.014 -2.058 1.00 0.00 H new ATOM 0 HD21 LEU A 15 40.390 36.610 -0.044 1.00 0.00 H new ATOM 0 HD22 LEU A 15 40.378 38.296 0.527 1.00 0.00 H new ATOM 0 HD23 LEU A 15 38.969 37.248 0.818 1.00 0.00 H new ATOM 234 N TYR A 16 38.987 40.189 1.994 1.00 0.00 N ATOM 235 CA TYR A 16 38.827 40.144 3.465 1.00 0.00 C ATOM 236 C TYR A 16 37.975 41.252 4.222 1.00 0.00 C ATOM 237 O TYR A 16 37.390 40.974 5.272 1.00 0.00 O ATOM 238 CB TYR A 16 40.363 40.197 3.799 1.00 0.00 C ATOM 239 CG TYR A 16 41.169 41.570 3.823 1.00 0.00 C ATOM 240 CD1 TYR A 16 40.988 42.622 2.910 1.00 0.00 C ATOM 241 CD2 TYR A 16 42.234 41.661 4.699 1.00 0.00 C ATOM 242 CE1 TYR A 16 41.801 43.737 2.943 1.00 0.00 C ATOM 243 CE2 TYR A 16 43.049 42.774 4.731 1.00 0.00 C ATOM 244 CZ TYR A 16 42.829 43.817 3.857 1.00 0.00 C ATOM 245 OH TYR A 16 43.645 44.917 3.881 1.00 0.00 O ATOM 0 H TYR A 16 39.931 39.928 1.709 1.00 0.00 H new ATOM 0 HA TYR A 16 38.221 39.303 3.802 1.00 0.00 H new ATOM 0 HB2 TYR A 16 40.488 39.741 4.781 1.00 0.00 H new ATOM 0 HB3 TYR A 16 40.865 39.549 3.080 1.00 0.00 H new ATOM 0 HD1 TYR A 16 40.202 42.558 2.172 1.00 0.00 H new ATOM 0 HD2 TYR A 16 42.433 40.842 5.374 1.00 0.00 H new ATOM 0 HE1 TYR A 16 41.631 44.548 2.251 1.00 0.00 H new ATOM 0 HE2 TYR A 16 43.860 42.828 5.442 1.00 0.00 H new ATOM 0 HH TYR A 16 44.316 44.811 4.587 1.00 0.00 H new ATOM 255 N LEU A 17 37.959 42.471 3.646 1.00 0.00 N ATOM 256 CA LEU A 17 37.299 43.700 4.127 1.00 0.00 C ATOM 257 C LEU A 17 35.772 43.752 3.811 1.00 0.00 C ATOM 258 O LEU A 17 34.997 43.944 4.753 1.00 0.00 O ATOM 259 CB LEU A 17 38.209 44.886 3.575 1.00 0.00 C ATOM 260 CG LEU A 17 38.715 45.985 4.579 1.00 0.00 C ATOM 261 CD1 LEU A 17 39.818 45.486 5.564 1.00 0.00 C ATOM 262 CD2 LEU A 17 39.238 47.236 3.830 1.00 0.00 C ATOM 0 H LEU A 17 38.445 42.634 2.764 1.00 0.00 H new ATOM 0 HA LEU A 17 37.250 43.769 5.214 1.00 0.00 H new ATOM 0 HB2 LEU A 17 39.086 44.438 3.107 1.00 0.00 H new ATOM 0 HB3 LEU A 17 37.650 45.391 2.787 1.00 0.00 H new ATOM 0 HG LEU A 17 37.839 46.241 5.175 1.00 0.00 H new ATOM 0 HD11 LEU A 17 40.114 46.302 6.223 1.00 0.00 H new ATOM 0 HD12 LEU A 17 39.427 44.662 6.160 1.00 0.00 H new ATOM 0 HD13 LEU A 17 40.685 45.145 4.997 1.00 0.00 H new ATOM 0 HD21 LEU A 17 39.580 47.976 4.553 1.00 0.00 H new ATOM 0 HD22 LEU A 17 40.067 46.952 3.182 1.00 0.00 H new ATOM 0 HD23 LEU A 17 38.435 47.661 3.227 1.00 0.00 H new ATOM 274 N VAL A 18 35.351 43.586 2.527 1.00 0.00 N ATOM 275 CA VAL A 18 33.911 43.593 2.084 1.00 0.00 C ATOM 276 C VAL A 18 33.286 42.171 2.388 1.00 0.00 C ATOM 277 O VAL A 18 32.282 42.146 3.108 1.00 0.00 O ATOM 278 CB VAL A 18 33.721 44.167 0.609 1.00 0.00 C ATOM 279 CG1 VAL A 18 32.258 44.140 0.065 1.00 0.00 C ATOM 280 CG2 VAL A 18 34.262 45.617 0.387 1.00 0.00 C ATOM 0 H VAL A 18 36.002 43.441 1.755 1.00 0.00 H new ATOM 0 HA VAL A 18 33.328 44.309 2.663 1.00 0.00 H new ATOM 0 HB VAL A 18 34.330 43.458 0.048 1.00 0.00 H new ATOM 0 HG11 VAL A 18 32.237 44.551 -0.944 1.00 0.00 H new ATOM 0 HG12 VAL A 18 31.896 43.112 0.045 1.00 0.00 H new ATOM 0 HG13 VAL A 18 31.618 44.738 0.714 1.00 0.00 H new ATOM 0 HG21 VAL A 18 34.086 45.917 -0.646 1.00 0.00 H new ATOM 0 HG22 VAL A 18 33.746 46.304 1.057 1.00 0.00 H new ATOM 0 HG23 VAL A 18 35.332 45.642 0.595 1.00 0.00 H new ATOM 290 N SER A 19 33.846 41.048 1.857 1.00 0.00 N ATOM 291 CA SER A 19 33.322 39.669 2.082 1.00 0.00 C ATOM 292 C SER A 19 33.375 39.122 3.548 1.00 0.00 C ATOM 293 O SER A 19 32.347 38.586 3.977 1.00 0.00 O ATOM 294 CB SER A 19 33.988 38.725 1.061 1.00 0.00 C ATOM 295 OG SER A 19 33.394 37.435 1.126 1.00 0.00 O ATOM 0 H SER A 19 34.673 41.073 1.261 1.00 0.00 H new ATOM 0 HA SER A 19 32.245 39.718 1.919 1.00 0.00 H new ATOM 0 HB2 SER A 19 33.882 39.132 0.055 1.00 0.00 H new ATOM 0 HB3 SER A 19 35.056 38.652 1.265 1.00 0.00 H new ATOM 0 HG SER A 19 33.809 36.920 1.849 1.00 0.00 H new ATOM 301 N GLY A 20 34.511 39.245 4.285 1.00 0.00 N ATOM 302 CA GLY A 20 34.640 38.764 5.680 1.00 0.00 C ATOM 303 C GLY A 20 35.034 37.277 5.753 1.00 0.00 C ATOM 304 O GLY A 20 34.448 36.450 5.042 1.00 0.00 O ATOM 0 H GLY A 20 35.360 39.681 3.926 1.00 0.00 H new ATOM 0 HA2 GLY A 20 35.389 39.362 6.200 1.00 0.00 H new ATOM 0 HA3 GLY A 20 33.695 38.913 6.202 1.00 0.00 H new ATOM 308 N GLU A 21 35.977 36.953 6.666 1.00 0.00 N ATOM 309 CA GLU A 21 36.510 35.561 6.899 1.00 0.00 C ATOM 310 C GLU A 21 35.490 34.370 6.920 1.00 0.00 C ATOM 311 O GLU A 21 35.862 33.295 6.439 1.00 0.00 O ATOM 312 CB GLU A 21 37.416 35.513 8.177 1.00 0.00 C ATOM 313 CG GLU A 21 38.802 36.211 8.149 1.00 0.00 C ATOM 314 CD GLU A 21 39.877 35.471 7.352 1.00 0.00 C ATOM 315 OE1 GLU A 21 40.537 34.539 7.807 1.00 0.00 O ATOM 316 OE2 GLU A 21 40.008 35.973 6.084 1.00 0.00 O ATOM 0 H GLU A 21 36.405 37.648 7.277 1.00 0.00 H new ATOM 0 HA GLU A 21 37.084 35.382 5.990 1.00 0.00 H new ATOM 0 HB2 GLU A 21 36.847 35.947 8.999 1.00 0.00 H new ATOM 0 HB3 GLU A 21 37.582 34.464 8.422 1.00 0.00 H new ATOM 0 HG2 GLU A 21 38.682 37.210 7.729 1.00 0.00 H new ATOM 0 HG3 GLU A 21 39.151 36.336 9.174 1.00 0.00 H new ATOM 324 N ARG A 22 34.258 34.566 7.450 1.00 0.00 N ATOM 325 CA ARG A 22 33.189 33.516 7.501 1.00 0.00 C ATOM 326 C ARG A 22 32.582 33.122 6.111 1.00 0.00 C ATOM 327 O ARG A 22 32.310 31.927 5.950 1.00 0.00 O ATOM 328 CB ARG A 22 32.052 33.898 8.510 1.00 0.00 C ATOM 329 CG ARG A 22 32.350 33.893 10.038 1.00 0.00 C ATOM 330 CD ARG A 22 32.331 32.526 10.750 1.00 0.00 C ATOM 331 NE ARG A 22 32.624 32.687 12.201 1.00 0.00 N ATOM 332 CZ ARG A 22 31.719 32.698 13.217 1.00 0.00 C ATOM 333 NH1 ARG A 22 30.391 32.560 13.092 1.00 0.00 N ATOM 334 NH2 ARG A 22 32.192 32.861 14.438 1.00 0.00 N ATOM 0 H ARG A 22 33.969 35.455 7.857 1.00 0.00 H new ATOM 0 HA ARG A 22 33.704 32.624 7.858 1.00 0.00 H new ATOM 0 HB2 ARG A 22 31.705 34.898 8.248 1.00 0.00 H new ATOM 0 HB3 ARG A 22 31.219 33.216 8.337 1.00 0.00 H new ATOM 0 HG2 ARG A 22 33.331 34.342 10.193 1.00 0.00 H new ATOM 0 HG3 ARG A 22 31.622 34.540 10.527 1.00 0.00 H new ATOM 0 HD2 ARG A 22 31.356 32.056 10.620 1.00 0.00 H new ATOM 0 HD3 ARG A 22 33.068 31.863 10.296 1.00 0.00 H new ATOM 0 HE ARG A 22 33.604 32.801 12.460 1.00 0.00 H new ATOM 0 HH11 ARG A 22 29.976 32.433 12.169 1.00 0.00 H new ATOM 0 HH12 ARG A 22 29.796 32.582 13.920 1.00 0.00 H new ATOM 0 HH21 ARG A 22 33.195 32.972 14.586 1.00 0.00 H new ATOM 0 HH22 ARG A 22 31.554 32.877 15.234 1.00 0.00 H new ATOM 348 N GLY A 23 32.363 34.071 5.162 1.00 0.00 N ATOM 349 CA GLY A 23 31.795 33.776 3.826 1.00 0.00 C ATOM 350 C GLY A 23 32.850 33.960 2.731 1.00 0.00 C ATOM 351 O GLY A 23 32.919 35.047 2.148 1.00 0.00 O ATOM 0 H GLY A 23 32.576 35.058 5.305 1.00 0.00 H new ATOM 0 HA2 GLY A 23 31.417 32.754 3.805 1.00 0.00 H new ATOM 0 HA3 GLY A 23 30.947 34.433 3.634 1.00 0.00 H new ATOM 355 N PHE A 24 33.642 32.899 2.478 1.00 0.00 N ATOM 356 CA PHE A 24 34.715 32.898 1.451 1.00 0.00 C ATOM 357 C PHE A 24 34.129 32.196 0.198 1.00 0.00 C ATOM 358 O PHE A 24 33.742 31.023 0.278 1.00 0.00 O ATOM 359 CB PHE A 24 35.961 32.172 2.022 1.00 0.00 C ATOM 360 CG PHE A 24 37.245 32.312 1.172 1.00 0.00 C ATOM 361 CD1 PHE A 24 38.125 33.370 1.378 1.00 0.00 C ATOM 362 CD2 PHE A 24 37.542 31.372 0.190 1.00 0.00 C ATOM 363 CE1 PHE A 24 39.273 33.482 0.619 1.00 0.00 C ATOM 364 CE2 PHE A 24 38.692 31.491 -0.565 1.00 0.00 C ATOM 365 CZ PHE A 24 39.557 32.544 -0.351 1.00 0.00 C ATOM 0 H PHE A 24 33.559 32.014 2.979 1.00 0.00 H new ATOM 0 HA PHE A 24 35.039 33.902 1.176 1.00 0.00 H new ATOM 0 HB2 PHE A 24 36.161 32.558 3.022 1.00 0.00 H new ATOM 0 HB3 PHE A 24 35.728 31.113 2.130 1.00 0.00 H new ATOM 0 HD1 PHE A 24 37.909 34.108 2.136 1.00 0.00 H new ATOM 0 HD2 PHE A 24 36.869 30.545 0.017 1.00 0.00 H new ATOM 0 HE1 PHE A 24 39.950 34.307 0.786 1.00 0.00 H new ATOM 0 HE2 PHE A 24 38.915 30.757 -1.326 1.00 0.00 H new ATOM 0 HZ PHE A 24 40.456 32.634 -0.943 1.00 0.00 H new ATOM 375 N PHE A 25 34.079 32.933 -0.931 1.00 0.00 N ATOM 376 CA PHE A 25 33.552 32.432 -2.226 1.00 0.00 C ATOM 377 C PHE A 25 34.630 32.791 -3.280 1.00 0.00 C ATOM 378 O PHE A 25 34.888 33.977 -3.520 1.00 0.00 O ATOM 379 CB PHE A 25 32.173 33.082 -2.514 1.00 0.00 C ATOM 380 CG PHE A 25 31.400 32.463 -3.701 1.00 0.00 C ATOM 381 CD1 PHE A 25 30.527 31.397 -3.505 1.00 0.00 C ATOM 382 CD2 PHE A 25 31.566 32.967 -4.988 1.00 0.00 C ATOM 383 CE1 PHE A 25 29.842 30.849 -4.571 1.00 0.00 C ATOM 384 CE2 PHE A 25 30.878 32.413 -6.049 1.00 0.00 C ATOM 385 CZ PHE A 25 30.016 31.356 -5.842 1.00 0.00 C ATOM 0 H PHE A 25 34.404 33.899 -0.974 1.00 0.00 H new ATOM 0 HA PHE A 25 33.376 31.356 -2.233 1.00 0.00 H new ATOM 0 HB2 PHE A 25 31.557 33.006 -1.618 1.00 0.00 H new ATOM 0 HB3 PHE A 25 32.321 34.144 -2.709 1.00 0.00 H new ATOM 0 HD1 PHE A 25 30.384 30.996 -2.512 1.00 0.00 H new ATOM 0 HD2 PHE A 25 32.237 33.796 -5.157 1.00 0.00 H new ATOM 0 HE1 PHE A 25 29.168 30.021 -4.409 1.00 0.00 H new ATOM 0 HE2 PHE A 25 31.015 32.809 -7.045 1.00 0.00 H new ATOM 0 HZ PHE A 25 29.478 30.926 -6.674 1.00 0.00 H new ATOM 395 N TYR A 26 35.251 31.751 -3.877 1.00 0.00 N ATOM 396 CA TYR A 26 36.317 31.889 -4.918 1.00 0.00 C ATOM 397 C TYR A 26 35.935 31.122 -6.226 1.00 0.00 C ATOM 398 O TYR A 26 35.750 31.776 -7.258 1.00 0.00 O ATOM 399 CB TYR A 26 37.710 31.608 -4.270 1.00 0.00 C ATOM 400 CG TYR A 26 38.922 31.961 -5.160 1.00 0.00 C ATOM 401 CD1 TYR A 26 39.484 33.233 -5.124 1.00 0.00 C ATOM 402 CD2 TYR A 26 39.470 31.008 -6.012 1.00 0.00 C ATOM 403 CE1 TYR A 26 40.567 33.542 -5.923 1.00 0.00 C ATOM 404 CE2 TYR A 26 40.554 31.323 -6.808 1.00 0.00 C ATOM 405 CZ TYR A 26 41.101 32.588 -6.765 1.00 0.00 C ATOM 406 OH TYR A 26 42.175 32.898 -7.558 1.00 0.00 O ATOM 0 H TYR A 26 35.032 30.780 -3.655 1.00 0.00 H new ATOM 0 HA TYR A 26 36.404 32.912 -5.285 1.00 0.00 H new ATOM 0 HB2 TYR A 26 37.783 32.173 -3.341 1.00 0.00 H new ATOM 0 HB3 TYR A 26 37.766 30.552 -4.007 1.00 0.00 H new ATOM 0 HD1 TYR A 26 39.071 33.984 -4.467 1.00 0.00 H new ATOM 0 HD2 TYR A 26 39.045 30.016 -6.051 1.00 0.00 H new ATOM 0 HE1 TYR A 26 40.997 34.532 -5.889 1.00 0.00 H new ATOM 0 HE2 TYR A 26 40.974 30.577 -7.466 1.00 0.00 H new ATOM 0 HH TYR A 26 42.427 32.114 -8.089 1.00 0.00 H new ATOM 416 N THR A 27 35.823 29.779 -6.168 1.00 0.00 N ATOM 417 CA THR A 27 35.462 28.903 -7.325 1.00 0.00 C ATOM 418 C THR A 27 33.888 28.757 -7.387 1.00 0.00 C ATOM 419 O THR A 27 33.366 28.411 -6.317 1.00 0.00 O ATOM 420 CB THR A 27 36.113 27.487 -7.278 1.00 0.00 C ATOM 421 OG1 THR A 27 35.854 26.892 -6.014 1.00 0.00 O ATOM 422 CG2 THR A 27 37.625 27.416 -7.561 1.00 0.00 C ATOM 0 H THR A 27 35.981 29.255 -5.307 1.00 0.00 H new ATOM 0 HA THR A 27 35.855 29.388 -8.219 1.00 0.00 H new ATOM 0 HB THR A 27 35.647 26.946 -8.102 1.00 0.00 H new ATOM 0 HG1 THR A 27 35.012 27.242 -5.654 1.00 0.00 H new ATOM 0 HG21 THR A 27 37.959 26.380 -7.499 1.00 0.00 H new ATOM 0 HG22 THR A 27 37.827 27.803 -8.560 1.00 0.00 H new ATOM 0 HG23 THR A 27 38.161 28.014 -6.825 1.00 0.00 H new ATOM 430 N PRO A 28 33.074 28.923 -8.508 1.00 0.00 N ATOM 431 CA PRO A 28 31.583 28.844 -8.453 1.00 0.00 C ATOM 432 C PRO A 28 31.018 27.448 -8.082 1.00 0.00 C ATOM 433 O PRO A 28 31.530 26.444 -8.588 1.00 0.00 O ATOM 434 CB PRO A 28 31.114 29.269 -9.856 1.00 0.00 C ATOM 435 CG PRO A 28 32.249 30.134 -10.385 1.00 0.00 C ATOM 436 CD PRO A 28 33.493 29.449 -9.836 1.00 0.00 C ATOM 0 HA PRO A 28 31.213 29.487 -7.655 1.00 0.00 H new ATOM 0 HB2 PRO A 28 30.941 28.404 -10.497 1.00 0.00 H new ATOM 0 HB3 PRO A 28 30.178 29.825 -9.811 1.00 0.00 H new ATOM 0 HG2 PRO A 28 32.256 30.168 -11.474 1.00 0.00 H new ATOM 0 HG3 PRO A 28 32.168 31.163 -10.035 1.00 0.00 H new ATOM 0 HD2 PRO A 28 33.827 28.646 -10.493 1.00 0.00 H new ATOM 0 HD3 PRO A 28 34.323 30.149 -9.742 1.00 0.00 H new ATOM 444 N LYS A 29 29.983 27.428 -7.220 1.00 0.00 N ATOM 445 CA LYS A 29 29.316 26.178 -6.756 1.00 0.00 C ATOM 446 C LYS A 29 28.037 26.009 -7.616 1.00 0.00 C ATOM 447 O LYS A 29 27.180 26.902 -7.624 1.00 0.00 O ATOM 448 CB LYS A 29 28.948 26.228 -5.238 1.00 0.00 C ATOM 449 CG LYS A 29 30.086 26.148 -4.179 1.00 0.00 C ATOM 450 CD LYS A 29 30.650 24.738 -3.862 1.00 0.00 C ATOM 451 CE LYS A 29 31.762 24.677 -2.794 1.00 0.00 C ATOM 452 NZ LYS A 29 33.097 25.060 -3.299 1.00 0.00 N ATOM 0 H LYS A 29 29.579 28.275 -6.820 1.00 0.00 H new ATOM 0 HA LYS A 29 29.996 25.334 -6.873 1.00 0.00 H new ATOM 0 HB2 LYS A 29 28.401 27.155 -5.063 1.00 0.00 H new ATOM 0 HB3 LYS A 29 28.257 25.408 -5.040 1.00 0.00 H new ATOM 0 HG2 LYS A 29 30.910 26.775 -4.519 1.00 0.00 H new ATOM 0 HG3 LYS A 29 29.717 26.583 -3.250 1.00 0.00 H new ATOM 0 HD2 LYS A 29 29.826 24.104 -3.536 1.00 0.00 H new ATOM 0 HD3 LYS A 29 31.037 24.308 -4.786 1.00 0.00 H new ATOM 0 HE2 LYS A 29 31.495 25.335 -1.967 1.00 0.00 H new ATOM 0 HE3 LYS A 29 31.812 23.665 -2.393 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 33.792 24.995 -2.528 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 33.374 24.418 -4.069 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 33.066 26.036 -3.656 1.00 0.00 H new ATOM 466 N ALA A 30 27.937 24.861 -8.319 1.00 0.00 N ATOM 467 CA ALA A 30 26.787 24.529 -9.192 1.00 0.00 C ATOM 468 C ALA A 30 25.717 23.758 -8.417 1.00 0.00 C ATOM 469 O ALA A 30 24.537 24.163 -8.482 1.00 0.00 O ATOM 470 CB ALA A 30 27.294 23.693 -10.367 1.00 0.00 C ATOM 471 OXT ALA A 30 26.040 22.754 -7.742 1.00 0.00 O ATOM 0 H ALA A 30 28.653 24.135 -8.298 1.00 0.00 H new ATOM 0 HA ALA A 30 26.332 25.450 -9.556 1.00 0.00 H new ATOM 0 HB1 ALA A 30 26.459 23.440 -11.020 1.00 0.00 H new ATOM 0 HB2 ALA A 30 28.033 24.265 -10.928 1.00 0.00 H new ATOM 0 HB3 ALA A 30 27.752 22.778 -9.992 1.00 0.00 H new TER 477 ALA A 30