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= 0.85 K(o=2.1,f=-3.3!) USER MOD Set 1.2: A 27 THR OG1 : rot -74:sc= 1.21 USER MOD Set 2.1: A 17 HIS : no HE2:sc= 1.02 K(o=1.9,f=-5.8!) USER MOD Set 2.2: A 20 GLN : amide:sc= 0.874 K(o=1.9,f=-0.81) USER MOD Set 3.1: A 3 ASN : amide:sc= 1.11 X(o=2.2,f=1.8) USER MOD Set 3.2: A 5 SER OG : rot 180:sc= 0.384 USER MOD Set 3.3: A 6 THR OG1 : rot 172:sc= 0.667 USER MOD Single : A 1 CYS N :NH3+ 146:sc= 0.0119 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 72:sc= 1.04 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=-0.03) USER MOD Single : A 18 LYS NZ :NH3+ 138:sc= 1.13 (180deg=-0.405) USER MOD Single : A 21 THR OG1 : rot 8:sc= 0.193 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 42.701 29.957 25.159 1.00 0.00 N ATOM 2 CA CYS A 1 43.485 28.705 24.952 1.00 0.00 C ATOM 3 C CYS A 1 44.933 28.981 25.331 1.00 0.00 C ATOM 4 O CYS A 1 45.490 29.952 24.834 1.00 0.00 O ATOM 5 CB CYS A 1 43.397 28.169 23.519 1.00 0.00 C ATOM 6 SG CYS A 1 44.446 26.713 23.198 1.00 0.00 S ATOM 0 H1 CYS A 1 41.951 30.020 24.441 1.00 0.00 H new ATOM 0 H2 CYS A 1 42.273 29.946 26.107 1.00 0.00 H new ATOM 0 H3 CYS A 1 43.332 30.780 25.074 1.00 0.00 H new ATOM 0 HA CYS A 1 43.058 27.928 25.586 1.00 0.00 H new ATOM 0 HB2 CYS A 1 42.360 27.910 23.303 1.00 0.00 H new ATOM 0 HB3 CYS A 1 43.678 28.964 22.828 1.00 0.00 H new ATOM 11 N SER A 2 45.544 28.144 26.183 1.00 0.00 N ATOM 12 CA SER A 2 46.940 28.316 26.659 1.00 0.00 C ATOM 13 C SER A 2 47.845 27.080 26.513 1.00 0.00 C ATOM 14 O SER A 2 49.064 27.232 26.413 1.00 0.00 O ATOM 15 CB SER A 2 46.949 28.782 28.120 1.00 0.00 C ATOM 16 OG SER A 2 46.050 29.847 28.312 1.00 0.00 O ATOM 0 H SER A 2 45.085 27.319 26.569 1.00 0.00 H new ATOM 0 HA SER A 2 47.365 29.072 25.999 1.00 0.00 H new ATOM 0 HB2 SER A 2 46.680 27.951 28.773 1.00 0.00 H new ATOM 0 HB3 SER A 2 47.955 29.095 28.400 1.00 0.00 H new ATOM 0 HG SER A 2 46.071 30.127 29.251 1.00 0.00 H new ATOM 22 N ASN A 3 47.275 25.863 26.492 1.00 0.00 N ATOM 23 CA ASN A 3 47.994 24.598 26.317 1.00 0.00 C ATOM 24 C ASN A 3 47.233 23.757 25.268 1.00 0.00 C ATOM 25 O ASN A 3 46.096 23.352 25.532 1.00 0.00 O ATOM 26 CB ASN A 3 48.145 23.849 27.634 1.00 0.00 C ATOM 27 CG ASN A 3 48.763 22.482 27.365 1.00 0.00 C ATOM 28 OD1 ASN A 3 49.710 22.350 26.604 1.00 0.00 O ATOM 29 ND2 ASN A 3 48.189 21.419 27.875 1.00 0.00 N ATOM 0 H ASN A 3 46.269 25.733 26.600 1.00 0.00 H new ATOM 0 HA ASN A 3 49.007 24.796 25.967 1.00 0.00 H new ATOM 0 HB2 ASN A 3 48.774 24.417 28.319 1.00 0.00 H new ATOM 0 HB3 ASN A 3 47.173 23.734 28.114 1.00 0.00 H new ATOM 0 HD21 ASN A 3 48.533 20.489 27.636 1.00 0.00 H new ATOM 0 HD22 ASN A 3 47.398 21.522 28.511 1.00 0.00 H new ATOM 36 N LEU A 4 47.848 23.528 24.102 1.00 0.00 N ATOM 37 CA LEU A 4 47.271 22.802 22.980 1.00 0.00 C ATOM 38 C LEU A 4 46.578 21.477 23.327 1.00 0.00 C ATOM 39 O LEU A 4 45.420 21.298 22.954 1.00 0.00 O ATOM 40 CB LEU A 4 48.344 22.688 21.876 1.00 0.00 C ATOM 41 CG LEU A 4 47.808 22.345 20.476 1.00 0.00 C ATOM 42 CD1 LEU A 4 46.730 23.318 19.993 1.00 0.00 C ATOM 43 CD2 LEU A 4 48.966 22.411 19.482 1.00 0.00 C ATOM 0 H LEU A 4 48.795 23.858 23.914 1.00 0.00 H new ATOM 0 HA LEU A 4 46.426 23.381 22.608 1.00 0.00 H new ATOM 0 HB2 LEU A 4 48.886 23.632 21.819 1.00 0.00 H new ATOM 0 HB3 LEU A 4 49.064 21.924 22.169 1.00 0.00 H new ATOM 0 HG LEU A 4 47.365 21.351 20.538 1.00 0.00 H new ATOM 0 HD11 LEU A 4 46.392 23.023 19.000 1.00 0.00 H new ATOM 0 HD12 LEU A 4 45.887 23.299 20.684 1.00 0.00 H new ATOM 0 HD13 LEU A 4 47.142 24.326 19.951 1.00 0.00 H new ATOM 0 HD21 LEU A 4 48.602 22.170 18.483 1.00 0.00 H new ATOM 0 HD22 LEU A 4 49.388 23.416 19.482 1.00 0.00 H new ATOM 0 HD23 LEU A 4 49.735 21.694 19.771 1.00 0.00 H new ATOM 55 N SER A 5 47.230 20.559 24.051 1.00 0.00 N ATOM 56 CA SER A 5 46.607 19.278 24.462 1.00 0.00 C ATOM 57 C SER A 5 45.328 19.482 25.279 1.00 0.00 C ATOM 58 O SER A 5 44.299 18.869 24.989 1.00 0.00 O ATOM 59 CB SER A 5 47.613 18.360 25.168 1.00 0.00 C ATOM 60 OG SER A 5 48.287 19.022 26.228 1.00 0.00 O ATOM 0 H SER A 5 48.192 20.673 24.369 1.00 0.00 H new ATOM 0 HA SER A 5 46.300 18.769 23.548 1.00 0.00 H new ATOM 0 HB2 SER A 5 47.093 17.486 25.560 1.00 0.00 H new ATOM 0 HB3 SER A 5 48.343 17.999 24.444 1.00 0.00 H new ATOM 0 HG SER A 5 48.917 18.403 26.652 1.00 0.00 H new ATOM 66 N THR A 6 45.346 20.384 26.267 1.00 0.00 N ATOM 67 CA THR A 6 44.167 20.714 27.097 1.00 0.00 C ATOM 68 C THR A 6 43.064 21.360 26.239 1.00 0.00 C ATOM 69 O THR A 6 41.894 21.022 26.397 1.00 0.00 O ATOM 70 CB THR A 6 44.527 21.660 28.255 1.00 0.00 C ATOM 71 OG1 THR A 6 45.585 21.116 29.009 1.00 0.00 O ATOM 72 CG2 THR A 6 43.373 21.878 29.233 1.00 0.00 C ATOM 0 H THR A 6 46.181 20.912 26.520 1.00 0.00 H new ATOM 0 HA THR A 6 43.804 19.777 27.519 1.00 0.00 H new ATOM 0 HB THR A 6 44.790 22.609 27.788 1.00 0.00 H new ATOM 0 HG1 THR A 6 45.895 21.777 29.662 1.00 0.00 H new ATOM 0 HG21 THR A 6 43.691 22.554 30.026 1.00 0.00 H new ATOM 0 HG22 THR A 6 42.525 22.313 28.704 1.00 0.00 H new ATOM 0 HG23 THR A 6 43.079 20.923 29.667 1.00 0.00 H new ATOM 80 N CYS A 7 43.416 22.251 25.301 1.00 0.00 N ATOM 81 CA CYS A 7 42.439 22.867 24.405 1.00 0.00 C ATOM 82 C CYS A 7 41.736 21.803 23.548 1.00 0.00 C ATOM 83 O CYS A 7 40.510 21.833 23.431 1.00 0.00 O ATOM 84 CB CYS A 7 43.107 23.969 23.558 1.00 0.00 C ATOM 85 SG CYS A 7 43.816 25.323 24.549 1.00 0.00 S ATOM 0 H CYS A 7 44.376 22.559 25.146 1.00 0.00 H new ATOM 0 HA CYS A 7 41.663 23.348 25.000 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.895 23.522 22.952 1.00 0.00 H new ATOM 0 HB3 CYS A 7 42.371 24.382 22.868 1.00 0.00 H new ATOM 90 N VAL A 8 42.480 20.830 22.991 1.00 0.00 N ATOM 91 CA VAL A 8 41.902 19.722 22.212 1.00 0.00 C ATOM 92 C VAL A 8 40.982 18.882 23.100 1.00 0.00 C ATOM 93 O VAL A 8 39.842 18.645 22.707 1.00 0.00 O ATOM 94 CB VAL A 8 42.990 18.863 21.526 1.00 0.00 C ATOM 95 CG1 VAL A 8 42.402 17.625 20.835 1.00 0.00 C ATOM 96 CG2 VAL A 8 43.717 19.671 20.444 1.00 0.00 C ATOM 0 H VAL A 8 43.496 20.791 23.069 1.00 0.00 H new ATOM 0 HA VAL A 8 41.304 20.148 21.407 1.00 0.00 H new ATOM 0 HB VAL A 8 43.672 18.556 22.319 1.00 0.00 H new ATOM 0 HG11 VAL A 8 43.204 17.054 20.368 1.00 0.00 H new ATOM 0 HG12 VAL A 8 41.895 17.003 21.573 1.00 0.00 H new ATOM 0 HG13 VAL A 8 41.688 17.938 20.073 1.00 0.00 H new ATOM 0 HG21 VAL A 8 44.478 19.048 19.974 1.00 0.00 H new ATOM 0 HG22 VAL A 8 43.000 19.998 19.691 1.00 0.00 H new ATOM 0 HG23 VAL A 8 44.190 20.542 20.897 1.00 0.00 H new ATOM 106 N LEU A 9 41.419 18.474 24.296 1.00 0.00 N ATOM 107 CA LEU A 9 40.585 17.720 25.261 1.00 0.00 C ATOM 108 C LEU A 9 39.275 18.464 25.575 1.00 0.00 C ATOM 109 O LEU A 9 38.203 17.860 25.632 1.00 0.00 O ATOM 110 CB LEU A 9 41.393 17.421 26.531 1.00 0.00 C ATOM 111 CG LEU A 9 42.266 16.153 26.427 1.00 0.00 C ATOM 112 CD1 LEU A 9 43.310 16.139 27.539 1.00 0.00 C ATOM 113 CD2 LEU A 9 41.417 14.886 26.551 1.00 0.00 C ATOM 0 H LEU A 9 42.365 18.654 24.631 1.00 0.00 H new ATOM 0 HA LEU A 9 40.301 16.770 24.808 1.00 0.00 H new ATOM 0 HB2 LEU A 9 42.033 18.275 26.753 1.00 0.00 H new ATOM 0 HB3 LEU A 9 40.706 17.311 27.370 1.00 0.00 H new ATOM 0 HG LEU A 9 42.751 16.170 25.451 1.00 0.00 H new ATOM 0 HD11 LEU A 9 43.919 15.239 27.455 1.00 0.00 H new ATOM 0 HD12 LEU A 9 43.947 17.019 27.451 1.00 0.00 H new ATOM 0 HD13 LEU A 9 42.810 16.149 28.508 1.00 0.00 H new ATOM 0 HD21 LEU A 9 42.059 14.009 26.474 1.00 0.00 H new ATOM 0 HD22 LEU A 9 40.910 14.881 27.516 1.00 0.00 H new ATOM 0 HD23 LEU A 9 40.676 14.865 25.752 1.00 0.00 H new ATOM 125 N GLY A 10 39.350 19.800 25.709 1.00 0.00 N ATOM 126 CA GLY A 10 38.206 20.676 25.977 1.00 0.00 C ATOM 127 C GLY A 10 37.222 20.606 24.795 1.00 0.00 C ATOM 128 O GLY A 10 36.050 20.333 25.010 1.00 0.00 O ATOM 0 H GLY A 10 40.231 20.308 25.631 1.00 0.00 H new ATOM 0 HA2 GLY A 10 37.708 20.371 26.898 1.00 0.00 H new ATOM 0 HA3 GLY A 10 38.545 21.702 26.122 1.00 0.00 H new ATOM 132 N LYS A 11 37.710 20.784 23.570 1.00 0.00 N ATOM 133 CA LYS A 11 36.902 20.687 22.341 1.00 0.00 C ATOM 134 C LYS A 11 36.253 19.296 22.213 1.00 0.00 C ATOM 135 O LYS A 11 35.050 19.218 21.982 1.00 0.00 O ATOM 136 CB LYS A 11 37.746 21.015 21.088 1.00 0.00 C ATOM 137 CG LYS A 11 38.245 22.470 21.028 1.00 0.00 C ATOM 138 CD LYS A 11 37.203 23.497 20.554 1.00 0.00 C ATOM 139 CE LYS A 11 37.904 24.858 20.505 1.00 0.00 C ATOM 140 NZ LYS A 11 37.053 25.944 19.977 1.00 0.00 N ATOM 0 H LYS A 11 38.690 21.003 23.393 1.00 0.00 H new ATOM 0 HA LYS A 11 36.105 21.427 22.412 1.00 0.00 H new ATOM 0 HB2 LYS A 11 38.606 20.346 21.057 1.00 0.00 H new ATOM 0 HB3 LYS A 11 37.151 20.810 20.198 1.00 0.00 H new ATOM 0 HG2 LYS A 11 38.593 22.760 22.019 1.00 0.00 H new ATOM 0 HG3 LYS A 11 39.106 22.515 20.362 1.00 0.00 H new ATOM 0 HD2 LYS A 11 36.815 23.227 19.572 1.00 0.00 H new ATOM 0 HD3 LYS A 11 36.353 23.526 21.235 1.00 0.00 H new ATOM 0 HE2 LYS A 11 38.235 25.123 21.509 1.00 0.00 H new ATOM 0 HE3 LYS A 11 38.798 24.775 19.886 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 37.590 26.835 19.972 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 36.757 25.713 19.007 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 36.212 26.050 20.580 1.00 0.00 H new ATOM 154 N LEU A 12 37.009 18.209 22.428 1.00 0.00 N ATOM 155 CA LEU A 12 36.475 16.835 22.400 1.00 0.00 C ATOM 156 C LEU A 12 35.352 16.655 23.440 1.00 0.00 C ATOM 157 O LEU A 12 34.357 15.982 23.174 1.00 0.00 O ATOM 158 CB LEU A 12 37.598 15.814 22.617 1.00 0.00 C ATOM 159 CG LEU A 12 38.656 15.733 21.500 1.00 0.00 C ATOM 160 CD1 LEU A 12 39.758 14.749 21.901 1.00 0.00 C ATOM 161 CD2 LEU A 12 38.076 15.277 20.161 1.00 0.00 C ATOM 0 H LEU A 12 38.008 18.256 22.626 1.00 0.00 H new ATOM 0 HA LEU A 12 36.043 16.659 21.415 1.00 0.00 H new ATOM 0 HB2 LEU A 12 38.103 16.051 23.553 1.00 0.00 H new ATOM 0 HB3 LEU A 12 37.149 14.828 22.738 1.00 0.00 H new ATOM 0 HG LEU A 12 39.049 16.742 21.374 1.00 0.00 H new ATOM 0 HD11 LEU A 12 40.504 14.695 21.108 1.00 0.00 H new ATOM 0 HD12 LEU A 12 40.232 15.089 22.822 1.00 0.00 H new ATOM 0 HD13 LEU A 12 39.324 13.762 22.059 1.00 0.00 H new ATOM 0 HD21 LEU A 12 38.869 15.240 19.415 1.00 0.00 H new ATOM 0 HD22 LEU A 12 37.637 14.286 20.273 1.00 0.00 H new ATOM 0 HD23 LEU A 12 37.308 15.980 19.839 1.00 0.00 H new ATOM 173 N SER A 13 35.483 17.283 24.614 1.00 0.00 N ATOM 174 CA SER A 13 34.455 17.250 25.670 1.00 0.00 C ATOM 175 C SER A 13 33.189 18.012 25.184 1.00 0.00 C ATOM 176 O SER A 13 32.075 17.553 25.439 1.00 0.00 O ATOM 177 CB SER A 13 34.991 17.817 26.983 1.00 0.00 C ATOM 178 OG SER A 13 36.148 17.110 27.397 1.00 0.00 O ATOM 0 H SER A 13 36.306 17.831 24.863 1.00 0.00 H new ATOM 0 HA SER A 13 34.180 16.214 25.868 1.00 0.00 H new ATOM 0 HB2 SER A 13 35.229 18.873 26.859 1.00 0.00 H new ATOM 0 HB3 SER A 13 34.223 17.752 27.754 1.00 0.00 H new ATOM 0 HG SER A 13 36.898 17.337 26.808 1.00 0.00 H new ATOM 184 N GLN A 14 33.364 19.137 24.477 1.00 0.00 N ATOM 185 CA GLN A 14 32.257 19.931 23.914 1.00 0.00 C ATOM 186 C GLN A 14 31.523 19.129 22.807 1.00 0.00 C ATOM 187 O GLN A 14 30.291 19.144 22.793 1.00 0.00 O ATOM 188 CB GLN A 14 32.727 21.255 23.323 1.00 0.00 C ATOM 189 CG GLN A 14 33.220 22.287 24.341 1.00 0.00 C ATOM 190 CD GLN A 14 33.582 23.592 23.650 1.00 0.00 C ATOM 191 OE1 GLN A 14 34.720 23.861 23.311 1.00 0.00 O ATOM 192 NE2 GLN A 14 32.631 24.469 23.419 1.00 0.00 N ATOM 0 H GLN A 14 34.285 19.527 24.277 1.00 0.00 H new ATOM 0 HA GLN A 14 31.582 20.146 24.742 1.00 0.00 H new ATOM 0 HB2 GLN A 14 33.532 21.053 22.616 1.00 0.00 H new ATOM 0 HB3 GLN A 14 31.906 21.693 22.755 1.00 0.00 H new ATOM 0 HG2 GLN A 14 32.446 22.467 25.087 1.00 0.00 H new ATOM 0 HG3 GLN A 14 34.089 21.897 24.870 1.00 0.00 H new ATOM 0 HE21 GLN A 14 31.671 24.264 23.695 1.00 0.00 H new ATOM 0 HE22 GLN A 14 32.853 25.354 22.964 1.00 0.00 H new ATOM 201 N GLU A 15 32.252 18.371 21.967 1.00 0.00 N ATOM 202 CA GLU A 15 31.685 17.532 20.901 1.00 0.00 C ATOM 203 C GLU A 15 30.667 16.525 21.483 1.00 0.00 C ATOM 204 O GLU A 15 29.542 16.439 21.001 1.00 0.00 O ATOM 205 CB GLU A 15 32.787 16.755 20.128 1.00 0.00 C ATOM 206 CG GLU A 15 33.646 17.628 19.190 1.00 0.00 C ATOM 207 CD GLU A 15 32.831 18.299 18.080 1.00 0.00 C ATOM 208 OE1 GLU A 15 31.962 17.635 17.473 1.00 0.00 O ATOM 209 OE2 GLU A 15 32.971 19.525 17.867 1.00 0.00 O ATOM 0 H GLU A 15 33.270 18.325 22.013 1.00 0.00 H new ATOM 0 HA GLU A 15 31.182 18.202 20.204 1.00 0.00 H new ATOM 0 HB2 GLU A 15 33.442 16.265 20.849 1.00 0.00 H new ATOM 0 HB3 GLU A 15 32.315 15.968 19.540 1.00 0.00 H new ATOM 0 HG2 GLU A 15 34.149 18.396 19.778 1.00 0.00 H new ATOM 0 HG3 GLU A 15 34.423 17.011 18.739 1.00 0.00 H new ATOM 216 N LEU A 16 31.043 15.812 22.542 1.00 0.00 N ATOM 217 CA LEU A 16 30.163 14.857 23.241 1.00 0.00 C ATOM 218 C LEU A 16 28.909 15.548 23.774 1.00 0.00 C ATOM 219 O LEU A 16 27.797 15.041 23.607 1.00 0.00 O ATOM 220 CB LEU A 16 30.950 14.186 24.385 1.00 0.00 C ATOM 221 CG LEU A 16 32.037 13.205 23.924 1.00 0.00 C ATOM 222 CD1 LEU A 16 33.034 12.957 25.057 1.00 0.00 C ATOM 223 CD2 LEU A 16 31.426 11.861 23.518 1.00 0.00 C ATOM 0 H LEU A 16 31.976 15.876 22.949 1.00 0.00 H new ATOM 0 HA LEU A 16 29.835 14.095 22.534 1.00 0.00 H new ATOM 0 HB2 LEU A 16 31.414 14.962 24.993 1.00 0.00 H new ATOM 0 HB3 LEU A 16 30.248 13.654 25.028 1.00 0.00 H new ATOM 0 HG LEU A 16 32.541 13.649 23.065 1.00 0.00 H new ATOM 0 HD11 LEU A 16 33.801 12.260 24.720 1.00 0.00 H new ATOM 0 HD12 LEU A 16 33.501 13.899 25.344 1.00 0.00 H new ATOM 0 HD13 LEU A 16 32.512 12.535 25.915 1.00 0.00 H new ATOM 0 HD21 LEU A 16 32.217 11.184 23.195 1.00 0.00 H new ATOM 0 HD22 LEU A 16 30.902 11.427 24.370 1.00 0.00 H new ATOM 0 HD23 LEU A 16 30.723 12.013 22.699 1.00 0.00 H new ATOM 235 N HIS A 17 29.071 16.721 24.400 1.00 0.00 N ATOM 236 CA HIS A 17 27.979 17.481 25.004 1.00 0.00 C ATOM 237 C HIS A 17 26.967 18.032 23.992 1.00 0.00 C ATOM 238 O HIS A 17 25.765 17.818 24.170 1.00 0.00 O ATOM 239 CB HIS A 17 28.551 18.585 25.904 1.00 0.00 C ATOM 240 CG HIS A 17 27.514 19.230 26.794 1.00 0.00 C ATOM 241 ND1 HIS A 17 26.472 18.589 27.431 1.00 0.00 N ATOM 242 CD2 HIS A 17 27.463 20.551 27.146 1.00 0.00 C ATOM 243 CE1 HIS A 17 25.803 19.512 28.143 1.00 0.00 C ATOM 244 NE2 HIS A 17 26.373 20.721 28.003 1.00 0.00 N ATOM 0 H HIS A 17 29.980 17.172 24.500 1.00 0.00 H new ATOM 0 HA HIS A 17 27.404 16.783 25.613 1.00 0.00 H new ATOM 0 HB2 HIS A 17 29.341 18.164 26.525 1.00 0.00 H new ATOM 0 HB3 HIS A 17 29.011 19.351 25.280 1.00 0.00 H new ATOM 0 HD1 HIS A 17 26.250 17.595 27.372 1.00 0.00 H new ATOM 0 HD2 HIS A 17 28.143 21.324 26.820 1.00 0.00 H new ATOM 0 HE1 HIS A 17 24.929 19.310 28.744 1.00 0.00 H new ATOM 252 N LYS A 18 27.399 18.701 22.902 1.00 0.00 N ATOM 253 CA LYS A 18 26.452 19.257 21.906 1.00 0.00 C ATOM 254 C LYS A 18 25.548 18.195 21.273 1.00 0.00 C ATOM 255 O LYS A 18 24.401 18.487 20.927 1.00 0.00 O ATOM 256 CB LYS A 18 27.147 20.156 20.854 1.00 0.00 C ATOM 257 CG LYS A 18 28.159 19.426 19.971 1.00 0.00 C ATOM 258 CD LYS A 18 28.730 20.331 18.872 1.00 0.00 C ATOM 259 CE LYS A 18 29.928 19.586 18.293 1.00 0.00 C ATOM 260 NZ LYS A 18 30.450 20.122 17.022 1.00 0.00 N ATOM 0 H LYS A 18 28.382 18.869 22.689 1.00 0.00 H new ATOM 0 HA LYS A 18 25.786 19.910 22.470 1.00 0.00 H new ATOM 0 HB2 LYS A 18 26.385 20.606 20.217 1.00 0.00 H new ATOM 0 HB3 LYS A 18 27.654 20.972 21.369 1.00 0.00 H new ATOM 0 HG2 LYS A 18 28.974 19.051 20.590 1.00 0.00 H new ATOM 0 HG3 LYS A 18 27.681 18.560 19.514 1.00 0.00 H new ATOM 0 HD2 LYS A 18 27.984 20.528 18.102 1.00 0.00 H new ATOM 0 HD3 LYS A 18 29.031 21.297 19.279 1.00 0.00 H new ATOM 0 HE2 LYS A 18 30.731 19.596 19.030 1.00 0.00 H new ATOM 0 HE3 LYS A 18 29.648 18.544 18.141 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 31.490 20.123 17.047 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 30.123 19.527 16.234 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 30.106 21.094 16.888 1.00 0.00 H new ATOM 274 N LEU A 19 26.018 16.948 21.166 1.00 0.00 N ATOM 275 CA LEU A 19 25.231 15.824 20.657 1.00 0.00 C ATOM 276 C LEU A 19 24.056 15.467 21.582 1.00 0.00 C ATOM 277 O LEU A 19 23.067 14.905 21.119 1.00 0.00 O ATOM 278 CB LEU A 19 26.148 14.598 20.442 1.00 0.00 C ATOM 279 CG LEU A 19 27.163 14.745 19.294 1.00 0.00 C ATOM 280 CD1 LEU A 19 28.219 13.643 19.397 1.00 0.00 C ATOM 281 CD2 LEU A 19 26.498 14.634 17.919 1.00 0.00 C ATOM 0 H LEU A 19 26.968 16.689 21.434 1.00 0.00 H new ATOM 0 HA LEU A 19 24.799 16.127 19.703 1.00 0.00 H new ATOM 0 HB2 LEU A 19 26.692 14.402 21.366 1.00 0.00 H new ATOM 0 HB3 LEU A 19 25.525 13.725 20.248 1.00 0.00 H new ATOM 0 HG LEU A 19 27.612 15.734 19.388 1.00 0.00 H new ATOM 0 HD11 LEU A 19 28.936 13.749 18.583 1.00 0.00 H new ATOM 0 HD12 LEU A 19 28.739 13.725 20.352 1.00 0.00 H new ATOM 0 HD13 LEU A 19 27.736 12.668 19.330 1.00 0.00 H new ATOM 0 HD21 LEU A 19 27.252 14.744 17.140 1.00 0.00 H new ATOM 0 HD22 LEU A 19 26.018 13.660 17.825 1.00 0.00 H new ATOM 0 HD23 LEU A 19 25.750 15.419 17.812 1.00 0.00 H new ATOM 293 N GLN A 20 24.136 15.804 22.876 1.00 0.00 N ATOM 294 CA GLN A 20 23.071 15.579 23.866 1.00 0.00 C ATOM 295 C GLN A 20 22.000 16.671 23.804 1.00 0.00 C ATOM 296 O GLN A 20 20.812 16.389 23.956 1.00 0.00 O ATOM 297 CB GLN A 20 23.636 15.598 25.291 1.00 0.00 C ATOM 298 CG GLN A 20 24.772 14.596 25.573 1.00 0.00 C ATOM 299 CD GLN A 20 25.324 14.758 26.990 1.00 0.00 C ATOM 300 OE1 GLN A 20 25.856 15.795 27.363 1.00 0.00 O ATOM 301 NE2 GLN A 20 25.216 13.750 27.831 1.00 0.00 N ATOM 0 H GLN A 20 24.962 16.251 23.274 1.00 0.00 H new ATOM 0 HA GLN A 20 22.637 14.608 23.627 1.00 0.00 H new ATOM 0 HB2 GLN A 20 24.001 16.603 25.504 1.00 0.00 H new ATOM 0 HB3 GLN A 20 22.821 15.401 25.988 1.00 0.00 H new ATOM 0 HG2 GLN A 20 24.403 13.579 25.439 1.00 0.00 H new ATOM 0 HG3 GLN A 20 25.575 14.741 24.850 1.00 0.00 H new ATOM 0 HE21 GLN A 20 24.774 12.881 27.531 1.00 0.00 H new ATOM 0 HE22 GLN A 20 25.574 13.839 28.782 1.00 0.00 H new ATOM 310 N THR A 21 22.397 17.928 23.565 1.00 0.00 N ATOM 311 CA THR A 21 21.482 19.074 23.443 1.00 0.00 C ATOM 312 C THR A 21 20.766 19.175 22.087 1.00 0.00 C ATOM 313 O THR A 21 19.588 19.520 22.078 1.00 0.00 O ATOM 314 CB THR A 21 22.216 20.390 23.746 1.00 0.00 C ATOM 315 OG1 THR A 21 23.393 20.523 22.977 1.00 0.00 O ATOM 316 CG2 THR A 21 22.634 20.467 25.218 1.00 0.00 C ATOM 0 H THR A 21 23.378 18.183 23.449 1.00 0.00 H new ATOM 0 HA THR A 21 20.702 18.898 24.184 1.00 0.00 H new ATOM 0 HB THR A 21 21.513 21.186 23.501 1.00 0.00 H new ATOM 0 HG1 THR A 21 23.430 19.807 22.309 1.00 0.00 H new ATOM 0 HG21 THR A 21 23.151 21.409 25.401 1.00 0.00 H new ATOM 0 HG22 THR A 21 21.749 20.410 25.851 1.00 0.00 H new ATOM 0 HG23 THR A 21 23.301 19.637 25.451 1.00 0.00 H new ATOM 324 N TYR A 22 21.449 18.848 20.987 1.00 0.00 N ATOM 325 CA TYR A 22 20.920 18.862 19.612 1.00 0.00 C ATOM 326 C TYR A 22 19.477 18.297 19.476 1.00 0.00 C ATOM 327 O TYR A 22 18.607 19.030 19.011 1.00 0.00 O ATOM 328 CB TYR A 22 21.975 18.228 18.684 1.00 0.00 C ATOM 329 CG TYR A 22 21.536 17.788 17.298 1.00 0.00 C ATOM 330 CD1 TYR A 22 21.476 18.721 16.245 1.00 0.00 C ATOM 331 CD2 TYR A 22 21.303 16.423 17.037 1.00 0.00 C ATOM 332 CE1 TYR A 22 21.176 18.291 14.938 1.00 0.00 C ATOM 333 CE2 TYR A 22 21.001 15.989 15.729 1.00 0.00 C ATOM 334 CZ TYR A 22 20.939 16.926 14.675 1.00 0.00 C ATOM 335 OH TYR A 22 20.682 16.518 13.404 1.00 0.00 O ATOM 0 H TYR A 22 22.425 18.554 21.027 1.00 0.00 H new ATOM 0 HA TYR A 22 20.768 19.893 19.291 1.00 0.00 H new ATOM 0 HB2 TYR A 22 22.788 18.944 18.565 1.00 0.00 H new ATOM 0 HB3 TYR A 22 22.389 17.358 19.195 1.00 0.00 H new ATOM 0 HD1 TYR A 22 21.660 19.767 16.440 1.00 0.00 H new ATOM 0 HD2 TYR A 22 21.356 15.705 17.842 1.00 0.00 H new ATOM 0 HE1 TYR A 22 21.127 19.010 14.133 1.00 0.00 H new ATOM 0 HE2 TYR A 22 20.818 14.943 15.535 1.00 0.00 H new ATOM 0 HH TYR A 22 20.542 15.548 13.394 1.00 0.00 H new ATOM 345 N PRO A 23 19.138 17.082 19.965 1.00 0.00 N ATOM 346 CA PRO A 23 17.782 16.519 19.906 1.00 0.00 C ATOM 347 C PRO A 23 16.708 17.200 20.792 1.00 0.00 C ATOM 348 O PRO A 23 15.593 16.685 20.872 1.00 0.00 O ATOM 349 CB PRO A 23 17.925 15.043 20.314 1.00 0.00 C ATOM 350 CG PRO A 23 19.413 14.741 20.177 1.00 0.00 C ATOM 351 CD PRO A 23 20.030 16.086 20.536 1.00 0.00 C ATOM 0 HA PRO A 23 17.409 16.677 18.894 1.00 0.00 H new ATOM 0 HB2 PRO A 23 17.581 14.880 21.335 1.00 0.00 H new ATOM 0 HB3 PRO A 23 17.329 14.396 19.670 1.00 0.00 H new ATOM 0 HG2 PRO A 23 19.735 13.949 20.853 1.00 0.00 H new ATOM 0 HG3 PRO A 23 19.676 14.425 19.167 1.00 0.00 H new ATOM 0 HD2 PRO A 23 20.112 16.205 21.616 1.00 0.00 H new ATOM 0 HD3 PRO A 23 21.036 16.179 20.127 1.00 0.00 H new ATOM 359 N ARG A 24 17.011 18.299 21.501 1.00 0.00 N ATOM 360 CA ARG A 24 16.063 19.038 22.374 1.00 0.00 C ATOM 361 C ARG A 24 16.140 20.569 22.240 1.00 0.00 C ATOM 362 O ARG A 24 15.152 21.238 22.525 1.00 0.00 O ATOM 363 CB ARG A 24 16.252 18.585 23.838 1.00 0.00 C ATOM 364 CG ARG A 24 15.279 19.257 24.830 1.00 0.00 C ATOM 365 CD ARG A 24 15.318 18.614 26.228 1.00 0.00 C ATOM 366 NE ARG A 24 14.571 19.403 27.237 1.00 0.00 N ATOM 367 CZ ARG A 24 13.263 19.489 27.435 1.00 0.00 C ATOM 368 NH1 ARG A 24 12.382 18.875 26.694 1.00 0.00 N ATOM 369 NH2 ARG A 24 12.804 20.211 28.413 1.00 0.00 N ATOM 0 H ARG A 24 17.942 18.715 21.488 1.00 0.00 H new ATOM 0 HA ARG A 24 15.058 18.785 22.035 1.00 0.00 H new ATOM 0 HB2 ARG A 24 16.123 17.504 23.893 1.00 0.00 H new ATOM 0 HB3 ARG A 24 17.275 18.800 24.146 1.00 0.00 H new ATOM 0 HG2 ARG A 24 15.526 20.315 24.914 1.00 0.00 H new ATOM 0 HG3 ARG A 24 14.265 19.197 24.435 1.00 0.00 H new ATOM 0 HD2 ARG A 24 14.899 17.609 26.174 1.00 0.00 H new ATOM 0 HD3 ARG A 24 16.355 18.510 26.548 1.00 0.00 H new ATOM 0 HE ARG A 24 15.146 19.959 27.870 1.00 0.00 H new ATOM 0 HH11 ARG A 24 12.688 18.292 25.915 1.00 0.00 H new ATOM 0 HH12 ARG A 24 11.387 18.978 26.894 1.00 0.00 H new ATOM 0 HH21 ARG A 24 13.450 20.709 29.026 1.00 0.00 H new ATOM 0 HH22 ARG A 24 11.798 20.279 28.568 1.00 0.00 H new ATOM 383 N THR A 25 17.265 21.133 21.804 1.00 0.00 N ATOM 384 CA THR A 25 17.429 22.589 21.637 1.00 0.00 C ATOM 385 C THR A 25 18.348 22.927 20.472 1.00 0.00 C ATOM 386 O THR A 25 19.443 22.381 20.358 1.00 0.00 O ATOM 387 CB THR A 25 17.885 23.249 22.943 1.00 0.00 C ATOM 388 OG1 THR A 25 17.967 24.641 22.751 1.00 0.00 O ATOM 389 CG2 THR A 25 19.240 22.792 23.494 1.00 0.00 C ATOM 0 H THR A 25 18.096 20.597 21.554 1.00 0.00 H new ATOM 0 HA THR A 25 16.451 23.003 21.390 1.00 0.00 H new ATOM 0 HB THR A 25 17.135 22.947 23.674 1.00 0.00 H new ATOM 0 HG1 THR A 25 18.257 25.070 23.583 1.00 0.00 H new ATOM 0 HG21 THR A 25 19.456 23.327 24.419 1.00 0.00 H new ATOM 0 HG22 THR A 25 19.209 21.721 23.693 1.00 0.00 H new ATOM 0 HG23 THR A 25 20.020 23.003 22.762 1.00 0.00 H new ATOM 397 N ASN A 26 17.880 23.856 19.629 1.00 0.00 N ATOM 398 CA ASN A 26 18.572 24.411 18.473 1.00 0.00 C ATOM 399 C ASN A 26 18.480 25.936 18.410 1.00 0.00 C ATOM 400 O ASN A 26 19.371 26.562 17.848 1.00 0.00 O ATOM 401 CB ASN A 26 18.044 23.733 17.176 1.00 0.00 C ATOM 402 CG ASN A 26 16.583 24.047 16.850 1.00 0.00 C ATOM 403 OD1 ASN A 26 16.156 25.193 16.765 1.00 0.00 O ATOM 404 ND2 ASN A 26 15.742 23.062 16.659 1.00 0.00 N ATOM 0 H ASN A 26 16.951 24.261 19.749 1.00 0.00 H new ATOM 0 HA ASN A 26 19.635 24.191 18.572 1.00 0.00 H new ATOM 0 HB2 ASN A 26 18.666 24.046 16.338 1.00 0.00 H new ATOM 0 HB3 ASN A 26 18.158 22.653 17.272 1.00 0.00 H new ATOM 0 HD21 ASN A 26 14.764 23.260 16.447 1.00 0.00 H new ATOM 0 HD22 ASN A 26 16.065 22.096 16.722 1.00 0.00 H new ATOM 411 N THR A 27 17.443 26.530 19.017 1.00 0.00 N ATOM 412 CA THR A 27 17.142 27.953 19.186 1.00 0.00 C ATOM 413 C THR A 27 16.272 28.156 20.435 1.00 0.00 C ATOM 414 O THR A 27 15.772 27.196 21.027 1.00 0.00 O ATOM 415 CB THR A 27 16.374 28.498 17.970 1.00 0.00 C ATOM 416 OG1 THR A 27 15.310 27.650 17.614 1.00 0.00 O ATOM 417 CG2 THR A 27 17.245 28.710 16.732 1.00 0.00 C ATOM 0 H THR A 27 16.716 25.959 19.448 1.00 0.00 H new ATOM 0 HA THR A 27 18.087 28.486 19.288 1.00 0.00 H new ATOM 0 HB THR A 27 16.003 29.470 18.294 1.00 0.00 H new ATOM 0 HG1 THR A 27 15.664 26.844 17.184 1.00 0.00 H new ATOM 0 HG21 THR A 27 16.632 29.096 15.917 1.00 0.00 H new ATOM 0 HG22 THR A 27 18.035 29.425 16.961 1.00 0.00 H new ATOM 0 HG23 THR A 27 17.690 27.761 16.433 1.00 0.00 H new ATOM 425 N GLY A 28 16.082 29.411 20.867 1.00 0.00 N ATOM 426 CA GLY A 28 15.251 29.780 22.014 1.00 0.00 C ATOM 427 C GLY A 28 16.008 30.618 23.037 1.00 0.00 C ATOM 428 O GLY A 28 15.945 31.845 23.010 1.00 0.00 O ATOM 0 H GLY A 28 16.515 30.216 20.414 1.00 0.00 H new ATOM 0 HA2 GLY A 28 14.382 30.337 21.665 1.00 0.00 H new ATOM 0 HA3 GLY A 28 14.878 28.875 22.494 1.00 0.00 H new ATOM 432 N SER A 29 16.745 29.962 23.937 1.00 0.00 N ATOM 433 CA SER A 29 17.536 30.592 25.018 1.00 0.00 C ATOM 434 C SER A 29 18.835 31.264 24.523 1.00 0.00 C ATOM 435 O SER A 29 19.925 30.949 25.004 1.00 0.00 O ATOM 436 CB SER A 29 17.872 29.545 26.097 1.00 0.00 C ATOM 437 OG SER A 29 16.704 28.915 26.589 1.00 0.00 O ATOM 0 H SER A 29 16.815 28.944 23.941 1.00 0.00 H new ATOM 0 HA SER A 29 16.914 31.385 25.433 1.00 0.00 H new ATOM 0 HB2 SER A 29 18.544 28.794 25.681 1.00 0.00 H new ATOM 0 HB3 SER A 29 18.402 30.026 26.920 1.00 0.00 H new ATOM 0 HG SER A 29 16.951 28.255 27.270 1.00 0.00 H new ATOM 443 N GLY A 30 18.728 32.207 23.582 1.00 0.00 N ATOM 444 CA GLY A 30 19.863 32.902 22.968 1.00 0.00 C ATOM 445 C GLY A 30 20.248 32.318 21.603 1.00 0.00 C ATOM 446 O GLY A 30 19.573 31.442 21.059 1.00 0.00 O ATOM 0 H GLY A 30 17.827 32.516 23.217 1.00 0.00 H new ATOM 0 HA2 GLY A 30 19.617 33.957 22.850 1.00 0.00 H new ATOM 0 HA3 GLY A 30 20.722 32.848 23.637 1.00 0.00 H new ATOM 450 N THR A 31 21.326 32.848 21.012 1.00 0.00 N ATOM 451 CA THR A 31 21.838 32.408 19.698 1.00 0.00 C ATOM 452 C THR A 31 22.735 31.157 19.821 1.00 0.00 C ATOM 453 O THR A 31 23.608 31.121 20.698 1.00 0.00 O ATOM 454 CB THR A 31 22.551 33.558 18.962 1.00 0.00 C ATOM 455 OG1 THR A 31 22.784 33.190 17.619 1.00 0.00 O ATOM 456 CG2 THR A 31 23.893 33.992 19.561 1.00 0.00 C ATOM 0 H THR A 31 21.874 33.599 21.431 1.00 0.00 H new ATOM 0 HA THR A 31 20.979 32.119 19.093 1.00 0.00 H new ATOM 0 HB THR A 31 21.874 34.407 19.059 1.00 0.00 H new ATOM 0 HG1 THR A 31 23.236 33.924 17.152 1.00 0.00 H new ATOM 0 HG21 THR A 31 24.310 34.806 18.968 1.00 0.00 H new ATOM 0 HG22 THR A 31 23.742 34.330 20.586 1.00 0.00 H new ATOM 0 HG23 THR A 31 24.584 33.149 19.556 1.00 0.00 H new ATOM 464 N PRO A 32 22.534 30.123 18.974 1.00 0.00 N ATOM 465 CA PRO A 32 23.333 28.893 18.996 1.00 0.00 C ATOM 466 C PRO A 32 24.765 29.075 18.438 1.00 0.00 C ATOM 467 O PRO A 32 25.611 28.202 18.596 1.00 0.00 O ATOM 468 CB PRO A 32 22.524 27.884 18.162 1.00 0.00 C ATOM 469 CG PRO A 32 21.829 28.770 17.128 1.00 0.00 C ATOM 470 CD PRO A 32 21.504 30.021 17.939 1.00 0.00 C ATOM 0 HA PRO A 32 23.495 28.558 20.020 1.00 0.00 H new ATOM 0 HB2 PRO A 32 23.168 27.142 17.690 1.00 0.00 H new ATOM 0 HB3 PRO A 32 21.806 27.339 18.774 1.00 0.00 H new ATOM 0 HG2 PRO A 32 22.478 28.992 16.281 1.00 0.00 H new ATOM 0 HG3 PRO A 32 20.931 28.300 16.728 1.00 0.00 H new ATOM 0 HD2 PRO A 32 21.504 30.906 17.303 1.00 0.00 H new ATOM 0 HD3 PRO A 32 20.512 29.948 18.385 1.00 0.00 H new HETATM 478 N NH2 A 33 25.070 30.186 17.767 1.00 0.00 N TER 481 NH2 A 33