USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=12 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= 0.865 K(o=2,f=-3.5!) USER MOD Set 1.2: A 27 THR OG1 : rot -64:sc= 1.13 USER MOD Set 2.1: A 11 LYS NZ :NH3+ 176:sc= 0.937 (180deg=0) USER MOD Set 2.2: A 14 GLN : amide:sc= 0.821 K(o=1.8,f=-1.5) USER MOD Set 3.1: A 3 ASN : amide:sc= 0.773 X(o=1.5,f=1.2) USER MOD Set 3.2: A 5 SER OG : rot 180:sc= 0.026 USER MOD Set 3.3: A 6 THR OG1 : rot 180:sc= 0.661 USER MOD Single : A 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 71:sc= 1.03 USER MOD Single : A 17 HIS : no HD1:sc= -0.0207 X(o=-0.021,f=-0.39) USER MOD Single : A 18 LYS NZ :NH3+ -132:sc= 1.17 (180deg=-0.65!) USER MOD Single : A 20 GLN : amide:sc= 0.379 X(o=0.38,f=0) USER MOD Single : A 21 THR OG1 : rot 4:sc= 0.164 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 42.282 30.103 25.628 1.00 0.00 N ATOM 2 CA CYS A 1 42.904 28.777 25.647 1.00 0.00 C ATOM 3 C CYS A 1 44.329 28.914 26.179 1.00 0.00 C ATOM 4 O CYS A 1 45.098 29.665 25.590 1.00 0.00 O ATOM 5 CB CYS A 1 42.908 28.128 24.240 1.00 0.00 C ATOM 6 SG CYS A 1 43.815 26.562 24.132 1.00 0.00 S ATOM 0 H1 CYS A 1 41.310 30.025 25.267 1.00 0.00 H new ATOM 0 H2 CYS A 1 42.264 30.492 26.592 1.00 0.00 H new ATOM 0 H3 CYS A 1 42.831 30.735 25.011 1.00 0.00 H new ATOM 0 HA CYS A 1 42.324 28.123 26.297 1.00 0.00 H new ATOM 0 HB2 CYS A 1 41.877 27.957 23.930 1.00 0.00 H new ATOM 0 HB3 CYS A 1 43.341 28.833 23.531 1.00 0.00 H new ATOM 11 N SER A 2 44.703 28.170 27.230 1.00 0.00 N ATOM 12 CA SER A 2 46.065 28.219 27.819 1.00 0.00 C ATOM 13 C SER A 2 46.926 26.957 27.641 1.00 0.00 C ATOM 14 O SER A 2 48.143 27.038 27.749 1.00 0.00 O ATOM 15 CB SER A 2 45.964 28.590 29.298 1.00 0.00 C ATOM 16 OG SER A 2 45.153 29.737 29.437 1.00 0.00 O ATOM 0 H SER A 2 44.077 27.516 27.701 1.00 0.00 H new ATOM 0 HA SER A 2 46.595 28.983 27.250 1.00 0.00 H new ATOM 0 HB2 SER A 2 45.541 27.761 29.865 1.00 0.00 H new ATOM 0 HB3 SER A 2 46.957 28.781 29.705 1.00 0.00 H new ATOM 0 HG SER A 2 45.085 29.977 30.385 1.00 0.00 H new ATOM 22 N ASN A 3 46.318 25.809 27.335 1.00 0.00 N ATOM 23 CA ASN A 3 46.985 24.519 27.089 1.00 0.00 C ATOM 24 C ASN A 3 46.257 23.840 25.922 1.00 0.00 C ATOM 25 O ASN A 3 45.156 23.321 26.105 1.00 0.00 O ATOM 26 CB ASN A 3 47.016 23.648 28.351 1.00 0.00 C ATOM 27 CG ASN A 3 47.733 22.339 28.050 1.00 0.00 C ATOM 28 OD1 ASN A 3 48.743 22.304 27.368 1.00 0.00 O ATOM 29 ND2 ASN A 3 47.202 21.218 28.462 1.00 0.00 N ATOM 0 H ASN A 3 45.304 25.745 27.247 1.00 0.00 H new ATOM 0 HA ASN A 3 48.031 24.674 26.825 1.00 0.00 H new ATOM 0 HB2 ASN A 3 47.525 24.176 29.157 1.00 0.00 H new ATOM 0 HB3 ASN A 3 46.000 23.448 28.692 1.00 0.00 H new ATOM 0 HD21 ASN A 3 47.633 20.328 28.212 1.00 0.00 H new ATOM 0 HD22 ASN A 3 46.357 21.234 29.033 1.00 0.00 H new ATOM 36 N LEU A 4 46.855 23.862 24.730 1.00 0.00 N ATOM 37 CA LEU A 4 46.297 23.305 23.493 1.00 0.00 C ATOM 38 C LEU A 4 45.662 21.916 23.621 1.00 0.00 C ATOM 39 O LEU A 4 44.522 21.739 23.190 1.00 0.00 O ATOM 40 CB LEU A 4 47.340 23.356 22.360 1.00 0.00 C ATOM 41 CG LEU A 4 46.668 23.444 20.975 1.00 0.00 C ATOM 42 CD1 LEU A 4 46.394 24.903 20.604 1.00 0.00 C ATOM 43 CD2 LEU A 4 47.550 22.825 19.891 1.00 0.00 C ATOM 0 H LEU A 4 47.774 24.283 24.593 1.00 0.00 H new ATOM 0 HA LEU A 4 45.455 23.951 23.242 1.00 0.00 H new ATOM 0 HB2 LEU A 4 47.993 24.217 22.504 1.00 0.00 H new ATOM 0 HB3 LEU A 4 47.970 22.467 22.404 1.00 0.00 H new ATOM 0 HG LEU A 4 45.730 22.891 21.035 1.00 0.00 H new ATOM 0 HD11 LEU A 4 45.920 24.946 19.624 1.00 0.00 H new ATOM 0 HD12 LEU A 4 45.733 25.349 21.347 1.00 0.00 H new ATOM 0 HD13 LEU A 4 47.334 25.454 20.577 1.00 0.00 H new ATOM 0 HD21 LEU A 4 47.049 22.902 18.926 1.00 0.00 H new ATOM 0 HD22 LEU A 4 48.501 23.355 19.849 1.00 0.00 H new ATOM 0 HD23 LEU A 4 47.730 21.775 20.123 1.00 0.00 H new ATOM 55 N SER A 5 46.352 20.932 24.219 1.00 0.00 N ATOM 56 CA SER A 5 45.793 19.580 24.412 1.00 0.00 C ATOM 57 C SER A 5 44.477 19.613 25.188 1.00 0.00 C ATOM 58 O SER A 5 43.490 19.044 24.723 1.00 0.00 O ATOM 59 CB SER A 5 46.810 18.625 25.036 1.00 0.00 C ATOM 60 OG SER A 5 47.288 19.090 26.288 1.00 0.00 O ATOM 0 H SER A 5 47.300 21.046 24.579 1.00 0.00 H new ATOM 0 HA SER A 5 45.562 19.186 23.422 1.00 0.00 H new ATOM 0 HB2 SER A 5 46.352 17.644 25.166 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.650 18.496 24.354 1.00 0.00 H new ATOM 0 HG SER A 5 47.934 18.448 26.651 1.00 0.00 H new ATOM 66 N THR A 6 44.422 20.310 26.332 1.00 0.00 N ATOM 67 CA THR A 6 43.198 20.446 27.132 1.00 0.00 C ATOM 68 C THR A 6 42.098 21.127 26.309 1.00 0.00 C ATOM 69 O THR A 6 40.947 20.710 26.394 1.00 0.00 O ATOM 70 CB THR A 6 43.451 21.255 28.424 1.00 0.00 C ATOM 71 OG1 THR A 6 44.515 20.682 29.154 1.00 0.00 O ATOM 72 CG2 THR A 6 42.254 21.262 29.372 1.00 0.00 C ATOM 0 H THR A 6 45.227 20.796 26.728 1.00 0.00 H new ATOM 0 HA THR A 6 42.877 19.443 27.413 1.00 0.00 H new ATOM 0 HB THR A 6 43.664 22.271 28.092 1.00 0.00 H new ATOM 0 HG1 THR A 6 44.669 21.202 29.970 1.00 0.00 H new ATOM 0 HG21 THR A 6 42.496 21.847 30.259 1.00 0.00 H new ATOM 0 HG22 THR A 6 41.394 21.705 28.869 1.00 0.00 H new ATOM 0 HG23 THR A 6 42.016 20.239 29.665 1.00 0.00 H new ATOM 80 N CYS A 7 42.423 22.122 25.475 1.00 0.00 N ATOM 81 CA CYS A 7 41.439 22.797 24.622 1.00 0.00 C ATOM 82 C CYS A 7 40.872 21.845 23.562 1.00 0.00 C ATOM 83 O CYS A 7 39.664 21.836 23.329 1.00 0.00 O ATOM 84 CB CYS A 7 42.070 24.063 24.012 1.00 0.00 C ATOM 85 SG CYS A 7 42.740 25.232 25.236 1.00 0.00 S ATOM 0 H CYS A 7 43.372 22.481 25.373 1.00 0.00 H new ATOM 0 HA CYS A 7 40.588 23.107 25.228 1.00 0.00 H new ATOM 0 HB2 CYS A 7 42.871 23.765 23.335 1.00 0.00 H new ATOM 0 HB3 CYS A 7 41.319 24.575 23.411 1.00 0.00 H new ATOM 90 N VAL A 8 41.701 20.986 22.934 1.00 0.00 N ATOM 91 CA VAL A 8 41.253 19.986 21.938 1.00 0.00 C ATOM 92 C VAL A 8 40.388 18.917 22.612 1.00 0.00 C ATOM 93 O VAL A 8 39.306 18.616 22.110 1.00 0.00 O ATOM 94 CB VAL A 8 42.438 19.374 21.171 1.00 0.00 C ATOM 95 CG1 VAL A 8 42.000 18.254 20.215 1.00 0.00 C ATOM 96 CG2 VAL A 8 43.127 20.441 20.308 1.00 0.00 C ATOM 0 H VAL A 8 42.707 20.965 23.103 1.00 0.00 H new ATOM 0 HA VAL A 8 40.639 20.495 21.195 1.00 0.00 H new ATOM 0 HB VAL A 8 43.109 18.972 21.930 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.873 17.855 19.698 1.00 0.00 H new ATOM 0 HG12 VAL A 8 41.520 17.458 20.783 1.00 0.00 H new ATOM 0 HG13 VAL A 8 41.297 18.654 19.485 1.00 0.00 H new ATOM 0 HG21 VAL A 8 43.963 19.991 19.772 1.00 0.00 H new ATOM 0 HG22 VAL A 8 42.413 20.846 19.591 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.495 21.244 20.947 1.00 0.00 H new ATOM 106 N LEU A 9 40.817 18.367 23.759 1.00 0.00 N ATOM 107 CA LEU A 9 40.025 17.363 24.513 1.00 0.00 C ATOM 108 C LEU A 9 38.717 18.025 25.010 1.00 0.00 C ATOM 109 O LEU A 9 37.659 17.380 25.033 1.00 0.00 O ATOM 110 CB LEU A 9 40.858 16.791 25.675 1.00 0.00 C ATOM 111 CG LEU A 9 42.115 16.009 25.241 1.00 0.00 C ATOM 112 CD1 LEU A 9 42.880 15.552 26.483 1.00 0.00 C ATOM 113 CD2 LEU A 9 41.799 14.774 24.388 1.00 0.00 C ATOM 0 H LEU A 9 41.711 18.597 24.192 1.00 0.00 H new ATOM 0 HA LEU A 9 39.763 16.527 23.865 1.00 0.00 H new ATOM 0 HB2 LEU A 9 41.163 17.612 26.324 1.00 0.00 H new ATOM 0 HB3 LEU A 9 40.224 16.133 26.269 1.00 0.00 H new ATOM 0 HG LEU A 9 42.707 16.689 24.629 1.00 0.00 H new ATOM 0 HD11 LEU A 9 43.769 14.999 26.180 1.00 0.00 H new ATOM 0 HD12 LEU A 9 43.176 16.422 27.069 1.00 0.00 H new ATOM 0 HD13 LEU A 9 42.241 14.908 27.088 1.00 0.00 H new ATOM 0 HD21 LEU A 9 42.728 14.271 24.118 1.00 0.00 H new ATOM 0 HD22 LEU A 9 41.169 14.091 24.957 1.00 0.00 H new ATOM 0 HD23 LEU A 9 41.276 15.081 23.482 1.00 0.00 H new ATOM 125 N GLY A 10 38.767 19.332 25.320 1.00 0.00 N ATOM 126 CA GLY A 10 37.642 20.163 25.745 1.00 0.00 C ATOM 127 C GLY A 10 36.654 20.273 24.580 1.00 0.00 C ATOM 128 O GLY A 10 35.454 20.102 24.787 1.00 0.00 O ATOM 0 H GLY A 10 39.640 19.858 25.277 1.00 0.00 H new ATOM 0 HA2 GLY A 10 37.154 19.724 26.616 1.00 0.00 H new ATOM 0 HA3 GLY A 10 37.992 21.152 26.040 1.00 0.00 H new ATOM 132 N LYS A 11 37.167 20.458 23.342 1.00 0.00 N ATOM 133 CA LYS A 11 36.340 20.546 22.129 1.00 0.00 C ATOM 134 C LYS A 11 35.656 19.196 21.918 1.00 0.00 C ATOM 135 O LYS A 11 34.439 19.193 21.737 1.00 0.00 O ATOM 136 CB LYS A 11 37.164 20.964 20.899 1.00 0.00 C ATOM 137 CG LYS A 11 37.007 22.452 20.565 1.00 0.00 C ATOM 138 CD LYS A 11 35.560 22.778 20.167 1.00 0.00 C ATOM 139 CE LYS A 11 35.418 24.124 19.461 1.00 0.00 C ATOM 140 NZ LYS A 11 34.010 24.305 19.063 1.00 0.00 N ATOM 0 H LYS A 11 38.167 20.550 23.162 1.00 0.00 H new ATOM 0 HA LYS A 11 35.587 21.323 22.260 1.00 0.00 H new ATOM 0 HB2 LYS A 11 38.216 20.744 21.079 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.856 20.368 20.040 1.00 0.00 H new ATOM 0 HG2 LYS A 11 37.295 23.054 21.427 1.00 0.00 H new ATOM 0 HG3 LYS A 11 37.681 22.718 19.751 1.00 0.00 H new ATOM 0 HD2 LYS A 11 35.184 21.991 19.513 1.00 0.00 H new ATOM 0 HD3 LYS A 11 34.935 22.776 21.060 1.00 0.00 H new ATOM 0 HE2 LYS A 11 35.730 24.932 20.123 1.00 0.00 H new ATOM 0 HE3 LYS A 11 36.066 24.161 18.585 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 33.887 25.248 18.641 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 33.750 23.578 18.367 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 33.399 24.218 19.900 1.00 0.00 H new ATOM 154 N LEU A 12 36.369 18.063 22.015 1.00 0.00 N ATOM 155 CA LEU A 12 35.757 16.725 21.871 1.00 0.00 C ATOM 156 C LEU A 12 34.638 16.562 22.914 1.00 0.00 C ATOM 157 O LEU A 12 33.561 16.083 22.570 1.00 0.00 O ATOM 158 CB LEU A 12 36.820 15.632 22.010 1.00 0.00 C ATOM 159 CG LEU A 12 37.816 15.543 20.838 1.00 0.00 C ATOM 160 CD1 LEU A 12 38.917 14.542 21.180 1.00 0.00 C ATOM 161 CD2 LEU A 12 37.150 15.081 19.541 1.00 0.00 C ATOM 0 H LEU A 12 37.373 18.043 22.193 1.00 0.00 H new ATOM 0 HA LEU A 12 35.320 16.627 20.877 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.379 15.804 22.930 1.00 0.00 H new ATOM 0 HB3 LEU A 12 36.319 14.670 22.116 1.00 0.00 H new ATOM 0 HG LEU A 12 38.218 16.545 20.686 1.00 0.00 H new ATOM 0 HD11 LEU A 12 39.622 14.479 20.351 1.00 0.00 H new ATOM 0 HD12 LEU A 12 39.441 14.870 22.078 1.00 0.00 H new ATOM 0 HD13 LEU A 12 38.475 13.561 21.356 1.00 0.00 H new ATOM 0 HD21 LEU A 12 37.894 15.035 18.746 1.00 0.00 H new ATOM 0 HD22 LEU A 12 36.714 14.093 19.688 1.00 0.00 H new ATOM 0 HD23 LEU A 12 36.366 15.786 19.263 1.00 0.00 H new ATOM 173 N SER A 13 34.855 17.032 24.160 1.00 0.00 N ATOM 174 CA SER A 13 33.868 16.993 25.262 1.00 0.00 C ATOM 175 C SER A 13 32.660 17.913 24.963 1.00 0.00 C ATOM 176 O SER A 13 31.516 17.493 25.166 1.00 0.00 O ATOM 177 CB SER A 13 34.519 17.383 26.580 1.00 0.00 C ATOM 178 OG SER A 13 35.667 16.584 26.853 1.00 0.00 O ATOM 0 H SER A 13 35.740 17.459 24.435 1.00 0.00 H new ATOM 0 HA SER A 13 33.501 15.970 25.345 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.805 18.434 26.548 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.797 17.273 27.390 1.00 0.00 H new ATOM 0 HG SER A 13 36.389 16.828 26.237 1.00 0.00 H new ATOM 184 N GLN A 14 32.901 19.088 24.352 1.00 0.00 N ATOM 185 CA GLN A 14 31.875 20.058 23.951 1.00 0.00 C ATOM 186 C GLN A 14 31.000 19.433 22.841 1.00 0.00 C ATOM 187 O GLN A 14 29.774 19.459 22.959 1.00 0.00 O ATOM 188 CB GLN A 14 32.553 21.356 23.463 1.00 0.00 C ATOM 189 CG GLN A 14 31.550 22.449 23.077 1.00 0.00 C ATOM 190 CD GLN A 14 32.248 23.756 22.695 1.00 0.00 C ATOM 191 OE1 GLN A 14 32.529 24.053 21.538 1.00 0.00 O ATOM 192 NE2 GLN A 14 32.509 24.627 23.643 1.00 0.00 N ATOM 0 H GLN A 14 33.845 19.394 24.118 1.00 0.00 H new ATOM 0 HA GLN A 14 31.238 20.308 24.799 1.00 0.00 H new ATOM 0 HB2 GLN A 14 33.209 21.734 24.248 1.00 0.00 H new ATOM 0 HB3 GLN A 14 33.183 21.129 22.603 1.00 0.00 H new ATOM 0 HG2 GLN A 14 30.942 22.104 22.241 1.00 0.00 H new ATOM 0 HG3 GLN A 14 30.872 22.630 23.911 1.00 0.00 H new ATOM 0 HE21 GLN A 14 32.286 24.407 24.614 1.00 0.00 H new ATOM 0 HE22 GLN A 14 32.935 25.524 23.409 1.00 0.00 H new ATOM 201 N GLU A 15 31.596 18.826 21.790 1.00 0.00 N ATOM 202 CA GLU A 15 30.845 18.166 20.739 1.00 0.00 C ATOM 203 C GLU A 15 30.081 16.952 21.331 1.00 0.00 C ATOM 204 O GLU A 15 28.909 16.769 20.998 1.00 0.00 O ATOM 205 CB GLU A 15 31.751 17.824 19.531 1.00 0.00 C ATOM 206 CG GLU A 15 32.595 18.976 18.920 1.00 0.00 C ATOM 207 CD GLU A 15 31.875 20.324 18.737 1.00 0.00 C ATOM 208 OE1 GLU A 15 30.771 20.340 18.158 1.00 0.00 O ATOM 209 OE2 GLU A 15 32.378 21.405 19.144 1.00 0.00 O ATOM 0 H GLU A 15 32.607 18.789 21.662 1.00 0.00 H new ATOM 0 HA GLU A 15 30.091 18.843 20.337 1.00 0.00 H new ATOM 0 HB2 GLU A 15 32.434 17.032 19.836 1.00 0.00 H new ATOM 0 HB3 GLU A 15 31.120 17.414 18.742 1.00 0.00 H new ATOM 0 HG2 GLU A 15 33.466 19.137 19.555 1.00 0.00 H new ATOM 0 HG3 GLU A 15 32.965 18.651 17.948 1.00 0.00 H new ATOM 216 N LEU A 16 30.676 16.168 22.250 1.00 0.00 N ATOM 217 CA LEU A 16 30.054 14.993 22.896 1.00 0.00 C ATOM 218 C LEU A 16 28.793 15.444 23.645 1.00 0.00 C ATOM 219 O LEU A 16 27.766 14.779 23.626 1.00 0.00 O ATOM 220 CB LEU A 16 31.087 14.331 23.840 1.00 0.00 C ATOM 221 CG LEU A 16 30.615 13.026 24.497 1.00 0.00 C ATOM 222 CD1 LEU A 16 30.741 11.840 23.541 1.00 0.00 C ATOM 223 CD2 LEU A 16 31.470 12.739 25.735 1.00 0.00 C ATOM 0 H LEU A 16 31.628 16.338 22.573 1.00 0.00 H new ATOM 0 HA LEU A 16 29.755 14.252 22.155 1.00 0.00 H new ATOM 0 HB2 LEU A 16 31.997 14.129 23.275 1.00 0.00 H new ATOM 0 HB3 LEU A 16 31.350 15.042 24.624 1.00 0.00 H new ATOM 0 HG LEU A 16 29.567 13.151 24.768 1.00 0.00 H new ATOM 0 HD11 LEU A 16 30.398 10.933 24.039 1.00 0.00 H new ATOM 0 HD12 LEU A 16 30.132 12.020 22.655 1.00 0.00 H new ATOM 0 HD13 LEU A 16 31.783 11.720 23.246 1.00 0.00 H new ATOM 0 HD21 LEU A 16 31.135 11.813 26.202 1.00 0.00 H new ATOM 0 HD22 LEU A 16 32.515 12.640 25.441 1.00 0.00 H new ATOM 0 HD23 LEU A 16 31.369 13.560 26.445 1.00 0.00 H new ATOM 235 N HIS A 17 28.859 16.616 24.287 1.00 0.00 N ATOM 236 CA HIS A 17 27.750 17.207 25.039 1.00 0.00 C ATOM 237 C HIS A 17 26.681 17.694 24.046 1.00 0.00 C ATOM 238 O HIS A 17 25.488 17.450 24.256 1.00 0.00 O ATOM 239 CB HIS A 17 28.285 18.353 25.916 1.00 0.00 C ATOM 240 CG HIS A 17 27.284 18.910 26.902 1.00 0.00 C ATOM 241 ND1 HIS A 17 26.084 19.529 26.607 1.00 0.00 N ATOM 242 CD2 HIS A 17 27.430 18.923 28.263 1.00 0.00 C ATOM 243 CE1 HIS A 17 25.534 19.922 27.770 1.00 0.00 C ATOM 244 NE2 HIS A 17 26.323 19.583 28.803 1.00 0.00 N ATOM 0 H HIS A 17 29.702 17.190 24.298 1.00 0.00 H new ATOM 0 HA HIS A 17 27.291 16.471 25.699 1.00 0.00 H new ATOM 0 HB2 HIS A 17 29.156 17.996 26.465 1.00 0.00 H new ATOM 0 HB3 HIS A 17 28.625 19.161 25.268 1.00 0.00 H new ATOM 0 HD2 HIS A 17 28.253 18.499 28.819 1.00 0.00 H new ATOM 0 HE1 HIS A 17 24.590 20.438 27.861 1.00 0.00 H new ATOM 0 HE2 HIS A 17 26.148 19.771 29.790 1.00 0.00 H new ATOM 252 N LYS A 18 27.076 18.349 22.934 1.00 0.00 N ATOM 253 CA LYS A 18 26.144 18.816 21.885 1.00 0.00 C ATOM 254 C LYS A 18 25.359 17.650 21.278 1.00 0.00 C ATOM 255 O LYS A 18 24.149 17.785 21.129 1.00 0.00 O ATOM 256 CB LYS A 18 26.869 19.509 20.739 1.00 0.00 C ATOM 257 CG LYS A 18 27.375 20.925 21.022 1.00 0.00 C ATOM 258 CD LYS A 18 28.153 21.379 19.781 1.00 0.00 C ATOM 259 CE LYS A 18 28.941 22.674 19.955 1.00 0.00 C ATOM 260 NZ LYS A 18 29.892 22.821 18.836 1.00 0.00 N ATOM 0 H LYS A 18 28.052 18.570 22.738 1.00 0.00 H new ATOM 0 HA LYS A 18 25.474 19.518 22.381 1.00 0.00 H new ATOM 0 HB2 LYS A 18 27.719 18.892 20.448 1.00 0.00 H new ATOM 0 HB3 LYS A 18 26.197 19.550 19.882 1.00 0.00 H new ATOM 0 HG2 LYS A 18 26.542 21.599 21.223 1.00 0.00 H new ATOM 0 HG3 LYS A 18 28.015 20.937 21.904 1.00 0.00 H new ATOM 0 HD2 LYS A 18 28.844 20.586 19.493 1.00 0.00 H new ATOM 0 HD3 LYS A 18 27.451 21.506 18.956 1.00 0.00 H new ATOM 0 HE2 LYS A 18 28.261 23.526 19.984 1.00 0.00 H new ATOM 0 HE3 LYS A 18 29.477 22.662 20.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 30.832 23.064 19.209 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 29.949 21.926 18.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 29.566 23.577 18.200 1.00 0.00 H new ATOM 274 N LEU A 19 26.011 16.521 20.964 1.00 0.00 N ATOM 275 CA LEU A 19 25.343 15.316 20.442 1.00 0.00 C ATOM 276 C LEU A 19 24.212 14.829 21.361 1.00 0.00 C ATOM 277 O LEU A 19 23.148 14.451 20.880 1.00 0.00 O ATOM 278 CB LEU A 19 26.366 14.171 20.224 1.00 0.00 C ATOM 279 CG LEU A 19 27.360 14.374 19.073 1.00 0.00 C ATOM 280 CD1 LEU A 19 28.338 13.200 19.041 1.00 0.00 C ATOM 281 CD2 LEU A 19 26.682 14.454 17.705 1.00 0.00 C ATOM 0 H LEU A 19 27.021 16.416 21.065 1.00 0.00 H new ATOM 0 HA LEU A 19 24.899 15.595 19.486 1.00 0.00 H new ATOM 0 HB2 LEU A 19 26.930 14.033 21.146 1.00 0.00 H new ATOM 0 HB3 LEU A 19 25.816 13.247 20.045 1.00 0.00 H new ATOM 0 HG LEU A 19 27.865 15.322 19.258 1.00 0.00 H new ATOM 0 HD11 LEU A 19 29.047 13.339 18.225 1.00 0.00 H new ATOM 0 HD12 LEU A 19 28.878 13.151 19.986 1.00 0.00 H new ATOM 0 HD13 LEU A 19 27.787 12.272 18.889 1.00 0.00 H new ATOM 0 HD21 LEU A 19 27.437 14.598 16.932 1.00 0.00 H new ATOM 0 HD22 LEU A 19 26.139 13.529 17.513 1.00 0.00 H new ATOM 0 HD23 LEU A 19 25.986 15.293 17.692 1.00 0.00 H new ATOM 293 N GLN A 20 24.409 14.864 22.688 1.00 0.00 N ATOM 294 CA GLN A 20 23.392 14.488 23.665 1.00 0.00 C ATOM 295 C GLN A 20 22.231 15.496 23.704 1.00 0.00 C ATOM 296 O GLN A 20 21.071 15.111 23.834 1.00 0.00 O ATOM 297 CB GLN A 20 24.049 14.357 25.067 1.00 0.00 C ATOM 298 CG GLN A 20 24.946 13.118 25.172 1.00 0.00 C ATOM 299 CD GLN A 20 25.795 13.178 26.435 1.00 0.00 C ATOM 300 OE1 GLN A 20 25.344 12.874 27.523 1.00 0.00 O ATOM 301 NE2 GLN A 20 27.044 13.582 26.337 1.00 0.00 N ATOM 0 H GLN A 20 25.290 15.158 23.111 1.00 0.00 H new ATOM 0 HA GLN A 20 22.970 13.529 23.366 1.00 0.00 H new ATOM 0 HB2 GLN A 20 24.639 15.250 25.275 1.00 0.00 H new ATOM 0 HB3 GLN A 20 23.270 14.305 25.828 1.00 0.00 H new ATOM 0 HG2 GLN A 20 24.332 12.217 25.182 1.00 0.00 H new ATOM 0 HG3 GLN A 20 25.591 13.054 24.296 1.00 0.00 H new ATOM 0 HE21 GLN A 20 27.427 13.838 25.427 1.00 0.00 H new ATOM 0 HE22 GLN A 20 27.629 13.639 27.171 1.00 0.00 H new ATOM 310 N THR A 21 22.526 16.794 23.650 1.00 0.00 N ATOM 311 CA THR A 21 21.484 17.836 23.733 1.00 0.00 C ATOM 312 C THR A 21 20.707 18.114 22.465 1.00 0.00 C ATOM 313 O THR A 21 19.538 18.484 22.529 1.00 0.00 O ATOM 314 CB THR A 21 22.080 19.187 24.252 1.00 0.00 C ATOM 315 OG1 THR A 21 23.165 19.619 23.459 1.00 0.00 O ATOM 316 CG2 THR A 21 22.582 19.100 25.693 1.00 0.00 C ATOM 0 H THR A 21 23.474 17.156 23.549 1.00 0.00 H new ATOM 0 HA THR A 21 20.768 17.410 24.436 1.00 0.00 H new ATOM 0 HB THR A 21 21.254 19.895 24.195 1.00 0.00 H new ATOM 0 HG1 THR A 21 23.278 19.010 22.699 1.00 0.00 H new ATOM 0 HG21 THR A 21 22.984 20.066 25.997 1.00 0.00 H new ATOM 0 HG22 THR A 21 21.756 18.827 26.350 1.00 0.00 H new ATOM 0 HG23 THR A 21 23.364 18.344 25.761 1.00 0.00 H new ATOM 324 N TYR A 22 21.332 17.968 21.283 1.00 0.00 N ATOM 325 CA TYR A 22 20.757 18.226 19.946 1.00 0.00 C ATOM 326 C TYR A 22 19.312 17.725 19.726 1.00 0.00 C ATOM 327 O TYR A 22 18.476 18.542 19.342 1.00 0.00 O ATOM 328 CB TYR A 22 21.772 17.855 18.861 1.00 0.00 C ATOM 329 CG TYR A 22 21.425 18.230 17.429 1.00 0.00 C ATOM 330 CD1 TYR A 22 21.244 19.584 17.082 1.00 0.00 C ATOM 331 CD2 TYR A 22 21.379 17.243 16.420 1.00 0.00 C ATOM 332 CE1 TYR A 22 21.021 19.956 15.739 1.00 0.00 C ATOM 333 CE2 TYR A 22 21.174 17.609 15.076 1.00 0.00 C ATOM 334 CZ TYR A 22 20.996 18.964 14.731 1.00 0.00 C ATOM 335 OH TYR A 22 20.838 19.301 13.426 1.00 0.00 O ATOM 0 H TYR A 22 22.300 17.651 21.229 1.00 0.00 H new ATOM 0 HA TYR A 22 20.588 19.300 19.868 1.00 0.00 H new ATOM 0 HB2 TYR A 22 22.723 18.325 19.113 1.00 0.00 H new ATOM 0 HB3 TYR A 22 21.929 16.777 18.900 1.00 0.00 H new ATOM 0 HD1 TYR A 22 21.276 20.343 17.850 1.00 0.00 H new ATOM 0 HD2 TYR A 22 21.502 16.202 16.681 1.00 0.00 H new ATOM 0 HE1 TYR A 22 20.870 20.994 15.482 1.00 0.00 H new ATOM 0 HE2 TYR A 22 21.153 16.850 14.308 1.00 0.00 H new ATOM 0 HH TYR A 22 20.846 18.490 12.875 1.00 0.00 H new ATOM 345 N PRO A 23 18.954 16.454 20.035 1.00 0.00 N ATOM 346 CA PRO A 23 17.578 15.930 19.903 1.00 0.00 C ATOM 347 C PRO A 23 16.528 16.594 20.847 1.00 0.00 C ATOM 348 O PRO A 23 15.332 16.346 20.706 1.00 0.00 O ATOM 349 CB PRO A 23 17.678 14.427 20.194 1.00 0.00 C ATOM 350 CG PRO A 23 19.145 14.086 19.961 1.00 0.00 C ATOM 351 CD PRO A 23 19.835 15.359 20.449 1.00 0.00 C ATOM 0 HA PRO A 23 17.212 16.156 18.902 1.00 0.00 H new ATOM 0 HB2 PRO A 23 17.376 14.200 21.217 1.00 0.00 H new ATOM 0 HB3 PRO A 23 17.028 13.852 19.535 1.00 0.00 H new ATOM 0 HG2 PRO A 23 19.457 13.208 20.526 1.00 0.00 H new ATOM 0 HG3 PRO A 23 19.357 13.881 18.912 1.00 0.00 H new ATOM 0 HD2 PRO A 23 19.966 15.346 21.531 1.00 0.00 H new ATOM 0 HD3 PRO A 23 20.827 15.463 20.009 1.00 0.00 H new ATOM 359 N ARG A 24 16.957 17.438 21.797 1.00 0.00 N ATOM 360 CA ARG A 24 16.106 18.167 22.767 1.00 0.00 C ATOM 361 C ARG A 24 16.201 19.696 22.609 1.00 0.00 C ATOM 362 O ARG A 24 15.249 20.410 22.919 1.00 0.00 O ATOM 363 CB ARG A 24 16.475 17.706 24.191 1.00 0.00 C ATOM 364 CG ARG A 24 15.497 18.253 25.241 1.00 0.00 C ATOM 365 CD ARG A 24 15.828 17.828 26.680 1.00 0.00 C ATOM 366 NE ARG A 24 14.892 18.485 27.620 1.00 0.00 N ATOM 367 CZ ARG A 24 13.609 18.196 27.760 1.00 0.00 C ATOM 368 NH1 ARG A 24 13.091 17.082 27.320 1.00 0.00 N ATOM 369 NH2 ARG A 24 12.794 19.050 28.308 1.00 0.00 N ATOM 0 H ARG A 24 17.948 17.644 21.921 1.00 0.00 H new ATOM 0 HA ARG A 24 15.062 17.926 22.568 1.00 0.00 H new ATOM 0 HB2 ARG A 24 16.478 16.617 24.231 1.00 0.00 H new ATOM 0 HB3 ARG A 24 17.486 18.037 24.429 1.00 0.00 H new ATOM 0 HG2 ARG A 24 15.492 19.342 25.186 1.00 0.00 H new ATOM 0 HG3 ARG A 24 14.490 17.916 24.996 1.00 0.00 H new ATOM 0 HD2 ARG A 24 15.755 16.745 26.776 1.00 0.00 H new ATOM 0 HD3 ARG A 24 16.855 18.101 26.923 1.00 0.00 H new ATOM 0 HE ARG A 24 15.270 19.225 28.211 1.00 0.00 H new ATOM 0 HH11 ARG A 24 13.681 16.397 26.848 1.00 0.00 H new ATOM 0 HH12 ARG A 24 12.096 16.897 27.448 1.00 0.00 H new ATOM 0 HH21 ARG A 24 13.143 19.951 28.634 1.00 0.00 H new ATOM 0 HH22 ARG A 24 11.806 18.818 28.412 1.00 0.00 H new ATOM 383 N THR A 25 17.338 20.215 22.158 1.00 0.00 N ATOM 384 CA THR A 25 17.597 21.650 21.973 1.00 0.00 C ATOM 385 C THR A 25 18.731 21.872 20.969 1.00 0.00 C ATOM 386 O THR A 25 19.795 21.265 21.086 1.00 0.00 O ATOM 387 CB THR A 25 17.879 22.335 23.325 1.00 0.00 C ATOM 388 OG1 THR A 25 18.104 23.709 23.124 1.00 0.00 O ATOM 389 CG2 THR A 25 19.070 21.780 24.106 1.00 0.00 C ATOM 0 H THR A 25 18.136 19.634 21.901 1.00 0.00 H new ATOM 0 HA THR A 25 16.702 22.113 21.558 1.00 0.00 H new ATOM 0 HB THR A 25 16.990 22.136 23.923 1.00 0.00 H new ATOM 0 HG1 THR A 25 18.281 24.141 23.986 1.00 0.00 H new ATOM 0 HG21 THR A 25 19.181 22.331 25.040 1.00 0.00 H new ATOM 0 HG22 THR A 25 18.902 20.725 24.324 1.00 0.00 H new ATOM 0 HG23 THR A 25 19.977 21.888 23.511 1.00 0.00 H new ATOM 397 N ASN A 26 18.507 22.737 19.977 1.00 0.00 N ATOM 398 CA ASN A 26 19.490 23.060 18.934 1.00 0.00 C ATOM 399 C ASN A 26 19.925 24.540 18.930 1.00 0.00 C ATOM 400 O ASN A 26 21.079 24.828 18.616 1.00 0.00 O ATOM 401 CB ASN A 26 18.955 22.589 17.561 1.00 0.00 C ATOM 402 CG ASN A 26 17.623 23.204 17.145 1.00 0.00 C ATOM 403 OD1 ASN A 26 17.406 24.401 17.227 1.00 0.00 O ATOM 404 ND2 ASN A 26 16.678 22.408 16.706 1.00 0.00 N ATOM 0 H ASN A 26 17.626 23.241 19.872 1.00 0.00 H new ATOM 0 HA ASN A 26 20.407 22.516 19.159 1.00 0.00 H new ATOM 0 HB2 ASN A 26 19.699 22.820 16.799 1.00 0.00 H new ATOM 0 HB3 ASN A 26 18.847 21.505 17.582 1.00 0.00 H new ATOM 0 HD21 ASN A 26 15.772 22.792 16.437 1.00 0.00 H new ATOM 0 HD22 ASN A 26 16.849 21.405 16.633 1.00 0.00 H new ATOM 411 N THR A 27 19.047 25.457 19.335 1.00 0.00 N ATOM 412 CA THR A 27 19.245 26.913 19.375 1.00 0.00 C ATOM 413 C THR A 27 18.532 27.544 20.581 1.00 0.00 C ATOM 414 O THR A 27 17.788 26.870 21.293 1.00 0.00 O ATOM 415 CB THR A 27 18.731 27.563 18.073 1.00 0.00 C ATOM 416 OG1 THR A 27 17.425 27.139 17.756 1.00 0.00 O ATOM 417 CG2 THR A 27 19.610 27.253 16.863 1.00 0.00 C ATOM 0 H THR A 27 18.119 25.191 19.665 1.00 0.00 H new ATOM 0 HA THR A 27 20.315 27.095 19.474 1.00 0.00 H new ATOM 0 HB THR A 27 18.752 28.634 18.274 1.00 0.00 H new ATOM 0 HG1 THR A 27 17.429 26.177 17.571 1.00 0.00 H new ATOM 0 HG21 THR A 27 19.196 27.738 15.979 1.00 0.00 H new ATOM 0 HG22 THR A 27 20.619 27.624 17.042 1.00 0.00 H new ATOM 0 HG23 THR A 27 19.643 26.175 16.704 1.00 0.00 H new ATOM 425 N GLY A 28 18.781 28.836 20.831 1.00 0.00 N ATOM 426 CA GLY A 28 18.222 29.627 21.937 1.00 0.00 C ATOM 427 C GLY A 28 19.307 30.397 22.696 1.00 0.00 C ATOM 428 O GLY A 28 19.850 31.378 22.191 1.00 0.00 O ATOM 0 H GLY A 28 19.407 29.384 20.241 1.00 0.00 H new ATOM 0 HA2 GLY A 28 17.486 30.329 21.545 1.00 0.00 H new ATOM 0 HA3 GLY A 28 17.697 28.966 22.626 1.00 0.00 H new ATOM 432 N SER A 29 19.644 29.949 23.908 1.00 0.00 N ATOM 433 CA SER A 29 20.688 30.563 24.743 1.00 0.00 C ATOM 434 C SER A 29 22.094 30.265 24.181 1.00 0.00 C ATOM 435 O SER A 29 22.455 29.102 23.997 1.00 0.00 O ATOM 436 CB SER A 29 20.592 30.043 26.184 1.00 0.00 C ATOM 437 OG SER A 29 19.304 30.300 26.734 1.00 0.00 O ATOM 0 H SER A 29 19.198 29.142 24.344 1.00 0.00 H new ATOM 0 HA SER A 29 20.530 31.641 24.735 1.00 0.00 H new ATOM 0 HB2 SER A 29 20.792 28.972 26.202 1.00 0.00 H new ATOM 0 HB3 SER A 29 21.356 30.520 26.798 1.00 0.00 H new ATOM 0 HG SER A 29 19.266 29.958 27.652 1.00 0.00 H new ATOM 443 N GLY A 30 22.899 31.302 23.918 1.00 0.00 N ATOM 444 CA GLY A 30 24.246 31.181 23.339 1.00 0.00 C ATOM 445 C GLY A 30 24.601 32.404 22.483 1.00 0.00 C ATOM 446 O GLY A 30 24.364 33.527 22.907 1.00 0.00 O ATOM 0 H GLY A 30 22.629 32.268 24.105 1.00 0.00 H new ATOM 0 HA2 GLY A 30 24.978 31.070 24.139 1.00 0.00 H new ATOM 0 HA3 GLY A 30 24.301 30.280 22.729 1.00 0.00 H new ATOM 450 N THR A 31 25.222 32.186 21.324 1.00 0.00 N ATOM 451 CA THR A 31 25.585 33.228 20.348 1.00 0.00 C ATOM 452 C THR A 31 25.335 32.699 18.922 1.00 0.00 C ATOM 453 O THR A 31 25.869 31.638 18.597 1.00 0.00 O ATOM 454 CB THR A 31 27.022 33.758 20.552 1.00 0.00 C ATOM 455 OG1 THR A 31 27.207 34.874 19.711 1.00 0.00 O ATOM 456 CG2 THR A 31 28.169 32.782 20.290 1.00 0.00 C ATOM 0 H THR A 31 25.498 31.251 21.024 1.00 0.00 H new ATOM 0 HA THR A 31 24.945 34.096 20.508 1.00 0.00 H new ATOM 0 HB THR A 31 27.079 33.983 21.617 1.00 0.00 H new ATOM 0 HG1 THR A 31 28.114 35.225 19.828 1.00 0.00 H new ATOM 0 HG21 THR A 31 29.121 33.282 20.470 1.00 0.00 H new ATOM 0 HG22 THR A 31 28.077 31.925 20.957 1.00 0.00 H new ATOM 0 HG23 THR A 31 28.128 32.442 19.255 1.00 0.00 H new ATOM 464 N PRO A 32 24.505 33.351 18.077 1.00 0.00 N ATOM 465 CA PRO A 32 24.207 32.882 16.713 1.00 0.00 C ATOM 466 C PRO A 32 25.449 32.657 15.818 1.00 0.00 C ATOM 467 O PRO A 32 25.540 31.653 15.116 1.00 0.00 O ATOM 468 CB PRO A 32 23.301 33.956 16.095 1.00 0.00 C ATOM 469 CG PRO A 32 22.683 34.653 17.301 1.00 0.00 C ATOM 470 CD PRO A 32 23.802 34.597 18.343 1.00 0.00 C ATOM 0 HA PRO A 32 23.740 31.899 16.775 1.00 0.00 H new ATOM 0 HB2 PRO A 32 23.870 34.653 15.479 1.00 0.00 H new ATOM 0 HB3 PRO A 32 22.538 33.514 15.454 1.00 0.00 H new ATOM 0 HG2 PRO A 32 22.397 35.679 17.071 1.00 0.00 H new ATOM 0 HG3 PRO A 32 21.784 34.141 17.646 1.00 0.00 H new ATOM 0 HD2 PRO A 32 24.470 35.454 18.251 1.00 0.00 H new ATOM 0 HD3 PRO A 32 23.399 34.614 19.356 1.00 0.00 H new HETATM 478 N NH2 A 33 26.435 33.569 15.821 1.00 0.00 N TER 481 NH2 A 33