USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 241 hydrogens (2 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 26 ASN : amide:sc= 0.381 K(o=0.81,f=-2.2!) USER MOD Set 1.2: A 27 THR OG1 : rot -61:sc= 0.425 USER MOD Set 2.1: A 17 HIS : no HE2:sc= 0.916 K(o=1.9,f=-6.7!) USER MOD Set 2.2: A 20 GLN : amide:sc= 0.962 K(o=1.9,f=-4.2!) USER MOD Set 3.1: A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 3.2: A 14 GLN : amide:sc= 0 X(o=0,f=-0.011) USER MOD Set 4.1: A 3 ASN : amide:sc= 0.757 X(o=1.4,f=1.5) USER MOD Set 4.2: A 5 SER OG : rot 180:sc= 0 USER MOD Set 4.3: A 6 THR OG1 : rot -170:sc= 0.666 USER MOD Single : A 1 CYS N :NH3+ 138:sc= 0.0588 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.0482 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 165:sc= 0.704 (180deg=0.382) USER MOD Single : A 21 THR OG1 : rot 17:sc= 0.358 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 45.093 30.221 24.883 1.00 0.00 N ATOM 2 CA CYS A 1 45.405 28.758 24.958 1.00 0.00 C ATOM 3 C CYS A 1 46.907 28.567 25.143 1.00 0.00 C ATOM 4 O CYS A 1 47.652 29.323 24.527 1.00 0.00 O ATOM 5 CB CYS A 1 44.927 28.017 23.708 1.00 0.00 C ATOM 6 SG CYS A 1 45.513 26.285 23.539 1.00 0.00 S ATOM 0 H1 CYS A 1 44.391 30.388 24.134 1.00 0.00 H new ATOM 0 H2 CYS A 1 44.709 30.541 25.795 1.00 0.00 H new ATOM 0 H3 CYS A 1 45.962 30.751 24.668 1.00 0.00 H new ATOM 0 HA CYS A 1 44.874 28.338 25.812 1.00 0.00 H new ATOM 0 HB2 CYS A 1 43.837 28.015 23.703 1.00 0.00 H new ATOM 0 HB3 CYS A 1 45.248 28.578 22.830 1.00 0.00 H new ATOM 11 N SER A 2 47.318 27.640 26.002 1.00 0.00 N ATOM 12 CA SER A 2 48.706 27.287 26.254 1.00 0.00 C ATOM 13 C SER A 2 48.893 25.784 26.119 1.00 0.00 C ATOM 14 O SER A 2 49.494 25.306 25.148 1.00 0.00 O ATOM 15 CB SER A 2 49.168 27.815 27.647 1.00 0.00 C ATOM 16 OG SER A 2 48.286 27.387 28.657 1.00 0.00 O ATOM 0 H SER A 2 46.665 27.093 26.563 1.00 0.00 H new ATOM 0 HA SER A 2 49.339 27.768 25.508 1.00 0.00 H new ATOM 0 HB2 SER A 2 50.175 27.458 27.861 1.00 0.00 H new ATOM 0 HB3 SER A 2 49.212 28.904 27.633 1.00 0.00 H new ATOM 0 HG SER A 2 48.592 27.726 29.524 1.00 0.00 H new ATOM 22 N ASN A 3 48.321 24.988 27.036 1.00 0.00 N ATOM 23 CA ASN A 3 48.403 23.490 27.048 1.00 0.00 C ATOM 24 C ASN A 3 47.478 22.937 25.957 1.00 0.00 C ATOM 25 O ASN A 3 46.306 22.702 26.176 1.00 0.00 O ATOM 26 CB ASN A 3 48.079 22.984 28.453 1.00 0.00 C ATOM 27 CG ASN A 3 48.298 21.483 28.522 1.00 0.00 C ATOM 28 OD1 ASN A 3 49.326 20.948 28.141 1.00 0.00 O ATOM 29 ND2 ASN A 3 47.365 20.722 29.035 1.00 0.00 N ATOM 0 H ASN A 3 47.774 25.360 27.812 1.00 0.00 H new ATOM 0 HA ASN A 3 49.408 23.136 26.817 1.00 0.00 H new ATOM 0 HB2 ASN A 3 48.711 23.487 29.185 1.00 0.00 H new ATOM 0 HB3 ASN A 3 47.046 23.222 28.706 1.00 0.00 H new ATOM 0 HD21 ASN A 3 47.510 19.715 29.106 1.00 0.00 H new ATOM 0 HD22 ASN A 3 46.493 21.136 29.364 1.00 0.00 H new ATOM 36 N LEU A 4 48.036 22.719 24.768 1.00 0.00 N ATOM 37 CA LEU A 4 47.355 22.210 23.539 1.00 0.00 C ATOM 38 C LEU A 4 46.374 21.081 23.762 1.00 0.00 C ATOM 39 O LEU A 4 45.255 21.124 23.272 1.00 0.00 O ATOM 40 CB LEU A 4 48.416 21.865 22.497 1.00 0.00 C ATOM 41 CG LEU A 4 48.889 23.053 21.631 1.00 0.00 C ATOM 42 CD1 LEU A 4 50.255 22.766 21.006 1.00 0.00 C ATOM 43 CD2 LEU A 4 47.896 23.333 20.499 1.00 0.00 C ATOM 0 H LEU A 4 49.028 22.896 24.608 1.00 0.00 H new ATOM 0 HA LEU A 4 46.716 23.014 23.173 1.00 0.00 H new ATOM 0 HB2 LEU A 4 49.280 21.440 23.007 1.00 0.00 H new ATOM 0 HB3 LEU A 4 48.020 21.090 21.840 1.00 0.00 H new ATOM 0 HG LEU A 4 48.958 23.920 22.288 1.00 0.00 H new ATOM 0 HD11 LEU A 4 50.565 23.618 20.401 1.00 0.00 H new ATOM 0 HD12 LEU A 4 50.988 22.595 21.795 1.00 0.00 H new ATOM 0 HD13 LEU A 4 50.188 21.879 20.376 1.00 0.00 H new ATOM 0 HD21 LEU A 4 48.251 24.174 19.903 1.00 0.00 H new ATOM 0 HD22 LEU A 4 47.808 22.451 19.865 1.00 0.00 H new ATOM 0 HD23 LEU A 4 46.921 23.574 20.922 1.00 0.00 H new ATOM 55 N SER A 5 46.772 20.079 24.555 1.00 0.00 N ATOM 56 CA SER A 5 45.939 18.923 24.921 1.00 0.00 C ATOM 57 C SER A 5 44.600 19.367 25.567 1.00 0.00 C ATOM 58 O SER A 5 43.538 18.967 25.081 1.00 0.00 O ATOM 59 CB SER A 5 46.717 17.969 25.841 1.00 0.00 C ATOM 60 OG SER A 5 47.367 18.669 26.881 1.00 0.00 O ATOM 0 H SER A 5 47.703 20.047 24.970 1.00 0.00 H new ATOM 0 HA SER A 5 45.689 18.385 24.007 1.00 0.00 H new ATOM 0 HB2 SER A 5 46.034 17.235 26.267 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.453 17.418 25.256 1.00 0.00 H new ATOM 0 HG SER A 5 47.852 18.035 27.449 1.00 0.00 H new ATOM 66 N THR A 6 44.640 20.219 26.608 1.00 0.00 N ATOM 67 CA THR A 6 43.445 20.763 27.277 1.00 0.00 C ATOM 68 C THR A 6 42.572 21.554 26.296 1.00 0.00 C ATOM 69 O THR A 6 41.349 21.453 26.361 1.00 0.00 O ATOM 70 CB THR A 6 43.836 21.688 28.437 1.00 0.00 C ATOM 71 OG1 THR A 6 44.578 20.963 29.385 1.00 0.00 O ATOM 72 CG2 THR A 6 42.654 22.279 29.202 1.00 0.00 C ATOM 0 H THR A 6 45.515 20.553 27.013 1.00 0.00 H new ATOM 0 HA THR A 6 42.882 19.912 27.660 1.00 0.00 H new ATOM 0 HB THR A 6 44.393 22.501 27.971 1.00 0.00 H new ATOM 0 HG1 THR A 6 44.693 21.504 30.194 1.00 0.00 H new ATOM 0 HG21 THR A 6 43.023 22.919 30.003 1.00 0.00 H new ATOM 0 HG22 THR A 6 42.038 22.867 28.522 1.00 0.00 H new ATOM 0 HG23 THR A 6 42.056 21.473 29.628 1.00 0.00 H new ATOM 80 N CYS A 7 43.175 22.321 25.375 1.00 0.00 N ATOM 81 CA CYS A 7 42.438 23.099 24.382 1.00 0.00 C ATOM 82 C CYS A 7 41.647 22.202 23.403 1.00 0.00 C ATOM 83 O CYS A 7 40.447 22.417 23.222 1.00 0.00 O ATOM 84 CB CYS A 7 43.409 24.064 23.662 1.00 0.00 C ATOM 85 SG CYS A 7 44.356 25.161 24.780 1.00 0.00 S ATOM 0 H CYS A 7 44.188 22.416 25.302 1.00 0.00 H new ATOM 0 HA CYS A 7 41.682 23.695 24.893 1.00 0.00 H new ATOM 0 HB2 CYS A 7 44.111 23.478 23.069 1.00 0.00 H new ATOM 0 HB3 CYS A 7 42.840 24.680 22.966 1.00 0.00 H new ATOM 90 N VAL A 8 42.289 21.180 22.796 1.00 0.00 N ATOM 91 CA VAL A 8 41.598 20.241 21.899 1.00 0.00 C ATOM 92 C VAL A 8 40.545 19.424 22.648 1.00 0.00 C ATOM 93 O VAL A 8 39.415 19.342 22.166 1.00 0.00 O ATOM 94 CB VAL A 8 42.598 19.305 21.160 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.875 18.341 20.216 1.00 0.00 C ATOM 96 CG2 VAL A 8 43.578 20.122 20.306 1.00 0.00 C ATOM 0 H VAL A 8 43.284 20.988 22.914 1.00 0.00 H new ATOM 0 HA VAL A 8 41.087 20.841 21.146 1.00 0.00 H new ATOM 0 HB VAL A 8 43.126 18.747 21.933 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.605 17.703 19.718 1.00 0.00 H new ATOM 0 HG12 VAL A 8 41.183 17.722 20.788 1.00 0.00 H new ATOM 0 HG13 VAL A 8 41.321 18.910 19.469 1.00 0.00 H new ATOM 0 HG21 VAL A 8 44.268 19.448 19.798 1.00 0.00 H new ATOM 0 HG22 VAL A 8 43.023 20.698 19.566 1.00 0.00 H new ATOM 0 HG23 VAL A 8 44.140 20.801 20.947 1.00 0.00 H new ATOM 106 N LEU A 9 40.856 18.888 23.848 1.00 0.00 N ATOM 107 CA LEU A 9 39.890 18.118 24.644 1.00 0.00 C ATOM 108 C LEU A 9 38.715 19.005 25.052 1.00 0.00 C ATOM 109 O LEU A 9 37.561 18.575 24.967 1.00 0.00 O ATOM 110 CB LEU A 9 40.587 17.491 25.867 1.00 0.00 C ATOM 111 CG LEU A 9 41.386 16.239 25.501 1.00 0.00 C ATOM 112 CD1 LEU A 9 42.383 15.904 26.605 1.00 0.00 C ATOM 113 CD2 LEU A 9 40.470 15.030 25.311 1.00 0.00 C ATOM 0 H LEU A 9 41.774 18.978 24.284 1.00 0.00 H new ATOM 0 HA LEU A 9 39.493 17.304 24.038 1.00 0.00 H new ATOM 0 HB2 LEU A 9 41.254 18.226 26.319 1.00 0.00 H new ATOM 0 HB3 LEU A 9 39.839 17.235 26.617 1.00 0.00 H new ATOM 0 HG LEU A 9 41.906 16.453 24.567 1.00 0.00 H new ATOM 0 HD11 LEU A 9 42.944 15.011 26.330 1.00 0.00 H new ATOM 0 HD12 LEU A 9 43.072 16.738 26.739 1.00 0.00 H new ATOM 0 HD13 LEU A 9 41.847 15.723 27.537 1.00 0.00 H new ATOM 0 HD21 LEU A 9 41.069 14.157 25.052 1.00 0.00 H new ATOM 0 HD22 LEU A 9 39.927 14.836 26.236 1.00 0.00 H new ATOM 0 HD23 LEU A 9 39.760 15.234 24.510 1.00 0.00 H new ATOM 125 N GLY A 10 38.936 20.323 25.287 1.00 0.00 N ATOM 126 CA GLY A 10 37.871 21.292 25.619 1.00 0.00 C ATOM 127 C GLY A 10 36.903 21.414 24.448 1.00 0.00 C ATOM 128 O GLY A 10 35.697 21.478 24.654 1.00 0.00 O ATOM 0 H GLY A 10 39.865 20.742 25.250 1.00 0.00 H new ATOM 0 HA2 GLY A 10 37.337 20.968 26.512 1.00 0.00 H new ATOM 0 HA3 GLY A 10 38.308 22.265 25.844 1.00 0.00 H new ATOM 132 N LYS A 11 37.406 21.438 23.193 1.00 0.00 N ATOM 133 CA LYS A 11 36.559 21.500 22.015 1.00 0.00 C ATOM 134 C LYS A 11 35.752 20.216 21.861 1.00 0.00 C ATOM 135 O LYS A 11 34.552 20.330 21.553 1.00 0.00 O ATOM 136 CB LYS A 11 37.413 21.752 20.737 1.00 0.00 C ATOM 137 CG LYS A 11 37.897 23.213 20.620 1.00 0.00 C ATOM 138 CD LYS A 11 36.720 24.187 20.426 1.00 0.00 C ATOM 139 CE LYS A 11 37.200 25.595 20.075 1.00 0.00 C ATOM 140 NZ LYS A 11 36.022 26.437 19.754 1.00 0.00 N ATOM 0 H LYS A 11 38.404 21.415 22.986 1.00 0.00 H new ATOM 0 HA LYS A 11 35.866 22.332 22.142 1.00 0.00 H new ATOM 0 HB2 LYS A 11 38.277 21.087 20.746 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.824 21.497 19.856 1.00 0.00 H new ATOM 0 HG2 LYS A 11 38.452 23.486 21.518 1.00 0.00 H new ATOM 0 HG3 LYS A 11 38.586 23.302 19.780 1.00 0.00 H new ATOM 0 HD2 LYS A 11 36.069 23.817 19.634 1.00 0.00 H new ATOM 0 HD3 LYS A 11 36.124 24.223 21.338 1.00 0.00 H new ATOM 0 HE2 LYS A 11 37.754 26.024 20.910 1.00 0.00 H new ATOM 0 HE3 LYS A 11 37.882 25.560 19.225 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 36.338 27.398 19.513 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 35.512 26.027 18.945 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 35.389 26.477 20.578 1.00 0.00 H new ATOM 154 N LEU A 12 36.318 19.047 22.137 1.00 0.00 N ATOM 155 CA LEU A 12 35.582 17.775 22.072 1.00 0.00 C ATOM 156 C LEU A 12 34.461 17.807 23.106 1.00 0.00 C ATOM 157 O LEU A 12 33.317 17.489 22.770 1.00 0.00 O ATOM 158 CB LEU A 12 36.531 16.579 22.238 1.00 0.00 C ATOM 159 CG LEU A 12 37.517 16.373 21.073 1.00 0.00 C ATOM 160 CD1 LEU A 12 38.466 15.220 21.403 1.00 0.00 C ATOM 161 CD2 LEU A 12 36.801 16.041 19.758 1.00 0.00 C ATOM 0 H LEU A 12 37.295 18.946 22.412 1.00 0.00 H new ATOM 0 HA LEU A 12 35.128 17.648 21.089 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.100 16.709 23.159 1.00 0.00 H new ATOM 0 HB3 LEU A 12 35.935 15.674 22.356 1.00 0.00 H new ATOM 0 HG LEU A 12 38.061 17.309 20.945 1.00 0.00 H new ATOM 0 HD11 LEU A 12 39.163 15.075 20.578 1.00 0.00 H new ATOM 0 HD12 LEU A 12 39.022 15.455 22.311 1.00 0.00 H new ATOM 0 HD13 LEU A 12 37.890 14.307 21.556 1.00 0.00 H new ATOM 0 HD21 LEU A 12 37.538 15.905 18.967 1.00 0.00 H new ATOM 0 HD22 LEU A 12 36.225 15.124 19.879 1.00 0.00 H new ATOM 0 HD23 LEU A 12 36.130 16.858 19.492 1.00 0.00 H new ATOM 173 N SER A 13 34.727 18.319 24.337 1.00 0.00 N ATOM 174 CA SER A 13 33.698 18.413 25.399 1.00 0.00 C ATOM 175 C SER A 13 32.591 19.380 24.934 1.00 0.00 C ATOM 176 O SER A 13 31.411 19.074 25.144 1.00 0.00 O ATOM 177 CB SER A 13 34.299 18.912 26.706 1.00 0.00 C ATOM 178 OG SER A 13 35.160 17.919 27.236 1.00 0.00 O ATOM 0 H SER A 13 35.643 18.671 24.615 1.00 0.00 H new ATOM 0 HA SER A 13 33.285 17.420 25.577 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.852 19.836 26.536 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.507 19.141 27.419 1.00 0.00 H new ATOM 0 HG SER A 13 35.550 18.239 28.077 1.00 0.00 H new ATOM 184 N GLN A 14 32.919 20.472 24.238 1.00 0.00 N ATOM 185 CA GLN A 14 31.956 21.452 23.734 1.00 0.00 C ATOM 186 C GLN A 14 31.045 20.779 22.673 1.00 0.00 C ATOM 187 O GLN A 14 29.824 20.981 22.678 1.00 0.00 O ATOM 188 CB GLN A 14 32.716 22.672 23.132 1.00 0.00 C ATOM 189 CG GLN A 14 31.794 23.847 22.789 1.00 0.00 C ATOM 190 CD GLN A 14 32.461 24.909 21.904 1.00 0.00 C ATOM 191 OE1 GLN A 14 33.645 25.230 21.965 1.00 0.00 O ATOM 192 NE2 GLN A 14 31.696 25.531 21.028 1.00 0.00 N ATOM 0 H GLN A 14 33.885 20.704 24.004 1.00 0.00 H new ATOM 0 HA GLN A 14 31.328 21.812 24.549 1.00 0.00 H new ATOM 0 HB2 GLN A 14 33.472 23.007 23.842 1.00 0.00 H new ATOM 0 HB3 GLN A 14 33.242 22.356 22.231 1.00 0.00 H new ATOM 0 HG2 GLN A 14 30.907 23.467 22.282 1.00 0.00 H new ATOM 0 HG3 GLN A 14 31.456 24.315 23.713 1.00 0.00 H new ATOM 0 HE21 GLN A 14 30.708 25.289 20.951 1.00 0.00 H new ATOM 0 HE22 GLN A 14 32.092 26.254 20.427 1.00 0.00 H new ATOM 201 N GLU A 15 31.614 19.976 21.764 1.00 0.00 N ATOM 202 CA GLU A 15 30.868 19.222 20.734 1.00 0.00 C ATOM 203 C GLU A 15 29.961 18.178 21.380 1.00 0.00 C ATOM 204 O GLU A 15 28.788 18.063 21.001 1.00 0.00 O ATOM 205 CB GLU A 15 31.814 18.626 19.669 1.00 0.00 C ATOM 206 CG GLU A 15 32.544 19.702 18.841 1.00 0.00 C ATOM 207 CD GLU A 15 32.252 19.645 17.330 1.00 0.00 C ATOM 208 OE1 GLU A 15 31.059 19.664 16.947 1.00 0.00 O ATOM 209 OE2 GLU A 15 33.209 19.686 16.524 1.00 0.00 O ATOM 0 H GLU A 15 32.622 19.826 21.719 1.00 0.00 H new ATOM 0 HA GLU A 15 30.219 19.917 20.200 1.00 0.00 H new ATOM 0 HB2 GLU A 15 32.551 17.991 20.161 1.00 0.00 H new ATOM 0 HB3 GLU A 15 31.240 17.987 18.998 1.00 0.00 H new ATOM 0 HG2 GLU A 15 32.263 20.686 19.217 1.00 0.00 H new ATOM 0 HG3 GLU A 15 33.618 19.597 18.996 1.00 0.00 H new ATOM 216 N LEU A 16 30.444 17.462 22.415 1.00 0.00 N ATOM 217 CA LEU A 16 29.676 16.444 23.155 1.00 0.00 C ATOM 218 C LEU A 16 28.498 17.130 23.882 1.00 0.00 C ATOM 219 O LEU A 16 27.384 16.611 23.847 1.00 0.00 O ATOM 220 CB LEU A 16 30.584 15.718 24.167 1.00 0.00 C ATOM 221 CG LEU A 16 31.576 14.731 23.541 1.00 0.00 C ATOM 222 CD1 LEU A 16 32.636 14.346 24.573 1.00 0.00 C ATOM 223 CD2 LEU A 16 30.888 13.444 23.082 1.00 0.00 C ATOM 0 H LEU A 16 31.395 17.578 22.765 1.00 0.00 H new ATOM 0 HA LEU A 16 29.288 15.703 22.456 1.00 0.00 H new ATOM 0 HB2 LEU A 16 31.142 16.463 24.734 1.00 0.00 H new ATOM 0 HB3 LEU A 16 29.956 15.180 24.878 1.00 0.00 H new ATOM 0 HG LEU A 16 32.021 15.226 22.678 1.00 0.00 H new ATOM 0 HD11 LEU A 16 33.341 13.644 24.127 1.00 0.00 H new ATOM 0 HD12 LEU A 16 33.170 15.239 24.897 1.00 0.00 H new ATOM 0 HD13 LEU A 16 32.155 13.879 25.432 1.00 0.00 H new ATOM 0 HD21 LEU A 16 31.627 12.773 22.645 1.00 0.00 H new ATOM 0 HD22 LEU A 16 30.417 12.958 23.937 1.00 0.00 H new ATOM 0 HD23 LEU A 16 30.129 13.683 22.337 1.00 0.00 H new ATOM 235 N HIS A 17 28.711 18.306 24.515 1.00 0.00 N ATOM 236 CA HIS A 17 27.670 19.047 25.197 1.00 0.00 C ATOM 237 C HIS A 17 26.531 19.439 24.239 1.00 0.00 C ATOM 238 O HIS A 17 25.369 19.145 24.543 1.00 0.00 O ATOM 239 CB HIS A 17 28.284 20.255 25.962 1.00 0.00 C ATOM 240 CG HIS A 17 27.611 20.573 27.272 1.00 0.00 C ATOM 241 ND1 HIS A 17 26.981 19.687 28.120 1.00 0.00 N ATOM 242 CD2 HIS A 17 27.654 21.783 27.918 1.00 0.00 C ATOM 243 CE1 HIS A 17 26.640 20.346 29.239 1.00 0.00 C ATOM 244 NE2 HIS A 17 27.040 21.624 29.171 1.00 0.00 N ATOM 0 H HIS A 17 29.625 18.756 24.557 1.00 0.00 H new ATOM 0 HA HIS A 17 27.207 18.402 25.944 1.00 0.00 H new ATOM 0 HB2 HIS A 17 29.338 20.052 26.150 1.00 0.00 H new ATOM 0 HB3 HIS A 17 28.238 21.136 25.321 1.00 0.00 H new ATOM 0 HD1 HIS A 17 26.804 18.701 27.930 1.00 0.00 H new ATOM 0 HD2 HIS A 17 28.084 22.695 27.532 1.00 0.00 H new ATOM 0 HE1 HIS A 17 26.117 19.908 30.076 1.00 0.00 H new ATOM 252 N LYS A 18 26.821 20.047 23.057 1.00 0.00 N ATOM 253 CA LYS A 18 25.742 20.389 22.088 1.00 0.00 C ATOM 254 C LYS A 18 25.008 19.149 21.600 1.00 0.00 C ATOM 255 O LYS A 18 23.790 19.199 21.393 1.00 0.00 O ATOM 256 CB LYS A 18 26.233 21.310 20.942 1.00 0.00 C ATOM 257 CG LYS A 18 27.255 20.669 19.991 1.00 0.00 C ATOM 258 CD LYS A 18 27.581 21.520 18.744 1.00 0.00 C ATOM 259 CE LYS A 18 28.626 20.752 17.917 1.00 0.00 C ATOM 260 NZ LYS A 18 28.948 21.346 16.593 1.00 0.00 N ATOM 0 H LYS A 18 27.762 20.304 22.758 1.00 0.00 H new ATOM 0 HA LYS A 18 25.005 20.983 22.629 1.00 0.00 H new ATOM 0 HB2 LYS A 18 25.370 21.633 20.360 1.00 0.00 H new ATOM 0 HB3 LYS A 18 26.676 22.205 21.379 1.00 0.00 H new ATOM 0 HG2 LYS A 18 28.178 20.482 20.540 1.00 0.00 H new ATOM 0 HG3 LYS A 18 26.875 19.700 19.667 1.00 0.00 H new ATOM 0 HD2 LYS A 18 26.681 21.697 18.155 1.00 0.00 H new ATOM 0 HD3 LYS A 18 27.967 22.496 19.037 1.00 0.00 H new ATOM 0 HE2 LYS A 18 29.545 20.681 18.499 1.00 0.00 H new ATOM 0 HE3 LYS A 18 28.267 19.734 17.763 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 29.823 20.921 16.225 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 28.168 21.161 15.931 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 29.079 22.373 16.696 1.00 0.00 H new ATOM 274 N LEU A 19 25.710 17.997 21.492 1.00 0.00 N ATOM 275 CA LEU A 19 25.120 16.710 21.094 1.00 0.00 C ATOM 276 C LEU A 19 24.114 16.170 22.142 1.00 0.00 C ATOM 277 O LEU A 19 23.188 15.468 21.733 1.00 0.00 O ATOM 278 CB LEU A 19 26.260 15.718 20.803 1.00 0.00 C ATOM 279 CG LEU A 19 25.834 14.332 20.286 1.00 0.00 C ATOM 280 CD1 LEU A 19 25.133 14.407 18.931 1.00 0.00 C ATOM 281 CD2 LEU A 19 27.063 13.436 20.145 1.00 0.00 C ATOM 0 H LEU A 19 26.711 17.941 21.682 1.00 0.00 H new ATOM 0 HA LEU A 19 24.531 16.851 20.188 1.00 0.00 H new ATOM 0 HB2 LEU A 19 26.928 16.168 20.068 1.00 0.00 H new ATOM 0 HB3 LEU A 19 26.838 15.581 21.717 1.00 0.00 H new ATOM 0 HG LEU A 19 25.132 13.923 21.012 1.00 0.00 H new ATOM 0 HD11 LEU A 19 24.853 13.404 18.610 1.00 0.00 H new ATOM 0 HD12 LEU A 19 24.238 15.023 19.018 1.00 0.00 H new ATOM 0 HD13 LEU A 19 25.807 14.848 18.196 1.00 0.00 H new ATOM 0 HD21 LEU A 19 26.758 12.456 19.779 1.00 0.00 H new ATOM 0 HD22 LEU A 19 27.762 13.886 19.440 1.00 0.00 H new ATOM 0 HD23 LEU A 19 27.547 13.327 21.116 1.00 0.00 H new ATOM 293 N GLN A 20 24.200 16.580 23.421 1.00 0.00 N ATOM 294 CA GLN A 20 23.241 16.146 24.438 1.00 0.00 C ATOM 295 C GLN A 20 21.894 16.859 24.255 1.00 0.00 C ATOM 296 O GLN A 20 20.862 16.212 24.413 1.00 0.00 O ATOM 297 CB GLN A 20 23.738 16.505 25.846 1.00 0.00 C ATOM 298 CG GLN A 20 24.969 15.711 26.320 1.00 0.00 C ATOM 299 CD GLN A 20 25.416 16.145 27.724 1.00 0.00 C ATOM 300 OE1 GLN A 20 26.313 16.958 27.887 1.00 0.00 O ATOM 301 NE2 GLN A 20 24.787 15.653 28.770 1.00 0.00 N ATOM 0 H GLN A 20 24.924 17.209 23.768 1.00 0.00 H new ATOM 0 HA GLN A 20 23.131 15.067 24.327 1.00 0.00 H new ATOM 0 HB2 GLN A 20 23.978 17.568 25.871 1.00 0.00 H new ATOM 0 HB3 GLN A 20 22.925 16.345 26.554 1.00 0.00 H new ATOM 0 HG2 GLN A 20 24.736 14.646 26.325 1.00 0.00 H new ATOM 0 HG3 GLN A 20 25.789 15.855 25.616 1.00 0.00 H new ATOM 0 HE21 GLN A 20 24.037 14.974 28.641 1.00 0.00 H new ATOM 0 HE22 GLN A 20 25.049 15.951 29.710 1.00 0.00 H new ATOM 310 N THR A 21 21.891 18.144 23.858 1.00 0.00 N ATOM 311 CA THR A 21 20.677 18.928 23.596 1.00 0.00 C ATOM 312 C THR A 21 20.098 18.755 22.195 1.00 0.00 C ATOM 313 O THR A 21 18.888 18.852 22.015 1.00 0.00 O ATOM 314 CB THR A 21 20.947 20.427 23.836 1.00 0.00 C ATOM 315 OG1 THR A 21 22.137 20.850 23.217 1.00 0.00 O ATOM 316 CG2 THR A 21 21.092 20.736 25.325 1.00 0.00 C ATOM 0 H THR A 21 22.750 18.674 23.708 1.00 0.00 H new ATOM 0 HA THR A 21 19.934 18.540 24.293 1.00 0.00 H new ATOM 0 HB THR A 21 20.091 20.952 23.412 1.00 0.00 H new ATOM 0 HG1 THR A 21 22.409 20.190 22.546 1.00 0.00 H new ATOM 0 HG21 THR A 21 21.282 21.801 25.459 1.00 0.00 H new ATOM 0 HG22 THR A 21 20.173 20.463 25.844 1.00 0.00 H new ATOM 0 HG23 THR A 21 21.925 20.165 25.736 1.00 0.00 H new ATOM 324 N TYR A 22 20.927 18.390 21.223 1.00 0.00 N ATOM 325 CA TYR A 22 20.577 18.185 19.798 1.00 0.00 C ATOM 326 C TYR A 22 19.286 17.375 19.522 1.00 0.00 C ATOM 327 O TYR A 22 18.524 17.814 18.656 1.00 0.00 O ATOM 328 CB TYR A 22 21.797 17.638 19.068 1.00 0.00 C ATOM 329 CG TYR A 22 21.738 17.596 17.550 1.00 0.00 C ATOM 330 CD1 TYR A 22 21.629 18.798 16.828 1.00 0.00 C ATOM 331 CD2 TYR A 22 21.852 16.375 16.844 1.00 0.00 C ATOM 332 CE1 TYR A 22 21.664 18.797 15.415 1.00 0.00 C ATOM 333 CE2 TYR A 22 21.882 16.358 15.430 1.00 0.00 C ATOM 334 CZ TYR A 22 21.807 17.578 14.716 1.00 0.00 C ATOM 335 OH TYR A 22 21.881 17.584 13.360 1.00 0.00 O ATOM 0 H TYR A 22 21.916 18.217 21.404 1.00 0.00 H new ATOM 0 HA TYR A 22 20.309 19.163 19.398 1.00 0.00 H new ATOM 0 HB2 TYR A 22 22.660 18.238 19.356 1.00 0.00 H new ATOM 0 HB3 TYR A 22 21.979 16.625 19.427 1.00 0.00 H new ATOM 0 HD1 TYR A 22 21.517 19.732 17.359 1.00 0.00 H new ATOM 0 HD2 TYR A 22 21.917 15.446 17.391 1.00 0.00 H new ATOM 0 HE1 TYR A 22 21.582 19.726 14.871 1.00 0.00 H new ATOM 0 HE2 TYR A 22 21.962 15.421 14.899 1.00 0.00 H new ATOM 0 HH TYR A 22 21.979 16.665 13.034 1.00 0.00 H new ATOM 345 N PRO A 23 18.971 16.259 20.234 1.00 0.00 N ATOM 346 CA PRO A 23 17.730 15.483 20.055 1.00 0.00 C ATOM 347 C PRO A 23 16.449 16.212 20.536 1.00 0.00 C ATOM 348 O PRO A 23 15.371 15.733 20.226 1.00 0.00 O ATOM 349 CB PRO A 23 17.926 14.207 20.884 1.00 0.00 C ATOM 350 CG PRO A 23 19.428 14.115 21.142 1.00 0.00 C ATOM 351 CD PRO A 23 19.806 15.602 21.237 1.00 0.00 C ATOM 0 HA PRO A 23 17.573 15.303 18.991 1.00 0.00 H new ATOM 0 HB2 PRO A 23 17.369 14.258 21.820 1.00 0.00 H new ATOM 0 HB3 PRO A 23 17.566 13.330 20.346 1.00 0.00 H new ATOM 0 HG2 PRO A 23 19.655 13.573 22.060 1.00 0.00 H new ATOM 0 HG3 PRO A 23 19.954 13.607 20.334 1.00 0.00 H new ATOM 0 HD2 PRO A 23 19.613 15.997 22.234 1.00 0.00 H new ATOM 0 HD3 PRO A 23 20.866 15.756 21.033 1.00 0.00 H new ATOM 359 N ARG A 24 16.562 17.346 21.244 1.00 0.00 N ATOM 360 CA ARG A 24 15.425 18.116 21.789 1.00 0.00 C ATOM 361 C ARG A 24 15.398 19.561 21.285 1.00 0.00 C ATOM 362 O ARG A 24 14.321 20.143 21.223 1.00 0.00 O ATOM 363 CB ARG A 24 15.435 18.032 23.320 1.00 0.00 C ATOM 364 CG ARG A 24 14.107 18.482 23.964 1.00 0.00 C ATOM 365 CD ARG A 24 14.040 18.225 25.481 1.00 0.00 C ATOM 366 NE ARG A 24 12.682 18.465 26.001 1.00 0.00 N ATOM 367 CZ ARG A 24 12.129 17.933 27.073 1.00 0.00 C ATOM 368 NH1 ARG A 24 12.797 17.163 27.887 1.00 0.00 N ATOM 369 NH2 ARG A 24 10.872 18.151 27.358 1.00 0.00 N ATOM 0 H ARG A 24 17.466 17.766 21.461 1.00 0.00 H new ATOM 0 HA ARG A 24 14.501 17.668 21.423 1.00 0.00 H new ATOM 0 HB2 ARG A 24 15.647 17.005 23.619 1.00 0.00 H new ATOM 0 HB3 ARG A 24 16.246 18.650 23.706 1.00 0.00 H new ATOM 0 HG2 ARG A 24 13.965 19.546 23.778 1.00 0.00 H new ATOM 0 HG3 ARG A 24 13.282 17.960 23.479 1.00 0.00 H new ATOM 0 HD2 ARG A 24 14.337 17.198 25.692 1.00 0.00 H new ATOM 0 HD3 ARG A 24 14.749 18.874 25.995 1.00 0.00 H new ATOM 0 HE ARG A 24 12.104 19.117 25.471 1.00 0.00 H new ATOM 0 HH11 ARG A 24 13.779 16.956 27.703 1.00 0.00 H new ATOM 0 HH12 ARG A 24 12.338 16.768 28.708 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.305 18.740 26.747 1.00 0.00 H new ATOM 0 HH22 ARG A 24 10.458 17.733 28.191 1.00 0.00 H new ATOM 383 N THR A 25 16.529 20.128 20.874 1.00 0.00 N ATOM 384 CA THR A 25 16.662 21.486 20.315 1.00 0.00 C ATOM 385 C THR A 25 17.891 21.606 19.419 1.00 0.00 C ATOM 386 O THR A 25 18.957 21.114 19.766 1.00 0.00 O ATOM 387 CB THR A 25 16.675 22.543 21.431 1.00 0.00 C ATOM 388 OG1 THR A 25 16.798 23.829 20.872 1.00 0.00 O ATOM 389 CG2 THR A 25 17.780 22.388 22.477 1.00 0.00 C ATOM 0 H THR A 25 17.422 19.638 20.920 1.00 0.00 H new ATOM 0 HA THR A 25 15.789 21.673 19.690 1.00 0.00 H new ATOM 0 HB THR A 25 15.728 22.396 21.950 1.00 0.00 H new ATOM 0 HG1 THR A 25 16.804 24.498 21.588 1.00 0.00 H new ATOM 0 HG21 THR A 25 17.696 23.185 23.216 1.00 0.00 H new ATOM 0 HG22 THR A 25 17.679 21.422 22.972 1.00 0.00 H new ATOM 0 HG23 THR A 25 18.753 22.446 21.990 1.00 0.00 H new ATOM 397 N ASN A 26 17.736 22.271 18.273 1.00 0.00 N ATOM 398 CA ASN A 26 18.797 22.542 17.311 1.00 0.00 C ATOM 399 C ASN A 26 19.036 24.043 17.058 1.00 0.00 C ATOM 400 O ASN A 26 20.173 24.461 16.836 1.00 0.00 O ATOM 401 CB ASN A 26 18.490 21.781 15.995 1.00 0.00 C ATOM 402 CG ASN A 26 17.083 22.006 15.434 1.00 0.00 C ATOM 403 OD1 ASN A 26 16.631 23.130 15.272 1.00 0.00 O ATOM 404 ND2 ASN A 26 16.333 20.951 15.208 1.00 0.00 N ATOM 0 H ASN A 26 16.834 22.648 17.982 1.00 0.00 H new ATOM 0 HA ASN A 26 19.732 22.181 17.739 1.00 0.00 H new ATOM 0 HB2 ASN A 26 19.218 22.080 15.241 1.00 0.00 H new ATOM 0 HB3 ASN A 26 18.630 20.714 16.168 1.00 0.00 H new ATOM 0 HD21 ASN A 26 15.369 21.068 14.896 1.00 0.00 H new ATOM 0 HD22 ASN A 26 16.715 20.015 15.345 1.00 0.00 H new ATOM 411 N THR A 27 17.987 24.859 17.143 1.00 0.00 N ATOM 412 CA THR A 27 18.025 26.310 16.995 1.00 0.00 C ATOM 413 C THR A 27 17.022 26.985 17.958 1.00 0.00 C ATOM 414 O THR A 27 16.001 26.399 18.329 1.00 0.00 O ATOM 415 CB THR A 27 17.719 26.754 15.549 1.00 0.00 C ATOM 416 OG1 THR A 27 16.572 26.113 15.039 1.00 0.00 O ATOM 417 CG2 THR A 27 18.882 26.477 14.601 1.00 0.00 C ATOM 0 H THR A 27 17.046 24.510 17.325 1.00 0.00 H new ATOM 0 HA THR A 27 19.039 26.624 17.242 1.00 0.00 H new ATOM 0 HB THR A 27 17.548 27.829 15.603 1.00 0.00 H new ATOM 0 HG1 THR A 27 16.716 25.144 15.030 1.00 0.00 H new ATOM 0 HG21 THR A 27 18.619 26.807 13.596 1.00 0.00 H new ATOM 0 HG22 THR A 27 19.765 27.018 14.941 1.00 0.00 H new ATOM 0 HG23 THR A 27 19.094 25.408 14.588 1.00 0.00 H new ATOM 425 N GLY A 28 17.343 28.212 18.413 1.00 0.00 N ATOM 426 CA GLY A 28 16.529 29.013 19.348 1.00 0.00 C ATOM 427 C GLY A 28 17.395 29.591 20.466 1.00 0.00 C ATOM 428 O GLY A 28 18.041 30.629 20.304 1.00 0.00 O ATOM 0 H GLY A 28 18.201 28.687 18.132 1.00 0.00 H new ATOM 0 HA2 GLY A 28 16.038 29.822 18.808 1.00 0.00 H new ATOM 0 HA3 GLY A 28 15.742 28.392 19.776 1.00 0.00 H new ATOM 432 N SER A 29 17.483 28.856 21.586 1.00 0.00 N ATOM 433 CA SER A 29 18.302 29.197 22.782 1.00 0.00 C ATOM 434 C SER A 29 19.411 28.154 23.002 1.00 0.00 C ATOM 435 O SER A 29 19.308 27.025 22.521 1.00 0.00 O ATOM 436 CB SER A 29 17.408 29.310 24.029 1.00 0.00 C ATOM 437 OG SER A 29 16.632 30.505 23.970 1.00 0.00 O ATOM 0 H SER A 29 16.974 27.979 21.697 1.00 0.00 H new ATOM 0 HA SER A 29 18.777 30.162 22.608 1.00 0.00 H new ATOM 0 HB2 SER A 29 16.750 28.443 24.094 1.00 0.00 H new ATOM 0 HB3 SER A 29 18.024 29.311 24.928 1.00 0.00 H new ATOM 0 HG SER A 29 16.065 30.567 24.767 1.00 0.00 H new ATOM 443 N GLY A 30 20.453 28.540 23.731 1.00 0.00 N ATOM 444 CA GLY A 30 21.614 27.679 24.039 1.00 0.00 C ATOM 445 C GLY A 30 22.808 27.886 23.088 1.00 0.00 C ATOM 446 O GLY A 30 23.369 26.916 22.578 1.00 0.00 O ATOM 0 H GLY A 30 20.526 29.473 24.136 1.00 0.00 H new ATOM 0 HA2 GLY A 30 21.938 27.873 25.062 1.00 0.00 H new ATOM 0 HA3 GLY A 30 21.303 26.635 23.995 1.00 0.00 H new ATOM 450 N THR A 31 23.192 29.144 22.813 1.00 0.00 N ATOM 451 CA THR A 31 24.331 29.480 21.947 1.00 0.00 C ATOM 452 C THR A 31 25.601 29.753 22.791 1.00 0.00 C ATOM 453 O THR A 31 25.557 30.605 23.693 1.00 0.00 O ATOM 454 CB THR A 31 24.000 30.644 20.989 1.00 0.00 C ATOM 455 OG1 THR A 31 24.917 30.661 19.924 1.00 0.00 O ATOM 456 CG2 THR A 31 24.006 32.052 21.589 1.00 0.00 C ATOM 0 H THR A 31 22.715 29.963 23.190 1.00 0.00 H new ATOM 0 HA THR A 31 24.540 28.617 21.315 1.00 0.00 H new ATOM 0 HB THR A 31 22.973 30.434 20.688 1.00 0.00 H new ATOM 0 HG1 THR A 31 24.701 31.401 19.318 1.00 0.00 H new ATOM 0 HG21 THR A 31 23.759 32.778 20.815 1.00 0.00 H new ATOM 0 HG22 THR A 31 23.268 32.110 22.390 1.00 0.00 H new ATOM 0 HG23 THR A 31 24.995 32.272 21.991 1.00 0.00 H new ATOM 464 N PRO A 32 26.734 29.030 22.586 1.00 0.00 N ATOM 465 CA PRO A 32 27.972 29.213 23.366 1.00 0.00 C ATOM 466 C PRO A 32 28.565 30.646 23.425 1.00 0.00 C ATOM 467 O PRO A 32 29.314 30.926 24.358 1.00 0.00 O ATOM 468 CB PRO A 32 29.012 28.271 22.748 1.00 0.00 C ATOM 469 CG PRO A 32 28.168 27.212 22.038 1.00 0.00 C ATOM 470 CD PRO A 32 26.954 28.007 21.568 1.00 0.00 C ATOM 0 HA PRO A 32 27.716 28.998 24.403 1.00 0.00 H new ATOM 0 HB2 PRO A 32 29.664 28.797 22.050 1.00 0.00 H new ATOM 0 HB3 PRO A 32 29.653 27.827 23.510 1.00 0.00 H new ATOM 0 HG2 PRO A 32 28.704 26.761 21.203 1.00 0.00 H new ATOM 0 HG3 PRO A 32 27.886 26.402 22.711 1.00 0.00 H new ATOM 0 HD2 PRO A 32 27.135 28.458 20.592 1.00 0.00 H new ATOM 0 HD3 PRO A 32 26.080 27.363 21.464 1.00 0.00 H new HETATM 478 N NH2 A 33 28.273 31.520 22.463 1.00 0.00 N TER 481 NH2 A 33