USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=14 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= 0.552 K(o=1.1,f=-1.6) USER MOD Set 1.2: A 27 THR OG1 : rot -54:sc= 0.515 USER MOD Set 2.1: A 13 SER OG : rot -79:sc= 0.387 USER MOD Set 2.2: A 17 HIS : no HE2:sc= 1.14 K(o=2.2,f=-4.6!) USER MOD Set 2.3: A 20 GLN : amide:sc= 0.681 K(o=2.2,f=-2.3!) USER MOD Single : A 1 CYS N :NH3+ 133:sc= 0.0255 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.00964 USER MOD Single : A 3 ASN : amide:sc= -0.0158 K(o=-0.016,f=-1.9) USER MOD Single : A 5 SER OG : rot 180:sc=0.000656 USER MOD Single : A 6 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -167:sc= -0.0171 (180deg=-0.207) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=-0.26) USER MOD Single : A 18 LYS NZ :NH3+ -162:sc= 1.05 (180deg=0.787) USER MOD Single : A 21 THR OG1 : rot 73:sc= 1.21 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot -140:sc= 1.13 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 43.415 30.838 23.638 1.00 0.00 N ATOM 2 CA CYS A 1 43.677 29.447 24.080 1.00 0.00 C ATOM 3 C CYS A 1 45.060 29.380 24.718 1.00 0.00 C ATOM 4 O CYS A 1 45.987 29.929 24.140 1.00 0.00 O ATOM 5 CB CYS A 1 43.574 28.442 22.912 1.00 0.00 C ATOM 6 SG CYS A 1 44.210 26.775 23.270 1.00 0.00 S ATOM 0 H1 CYS A 1 43.041 30.829 22.668 1.00 0.00 H new ATOM 0 H2 CYS A 1 42.720 31.279 24.273 1.00 0.00 H new ATOM 0 H3 CYS A 1 44.301 31.383 23.662 1.00 0.00 H new ATOM 0 HA CYS A 1 42.916 29.168 24.809 1.00 0.00 H new ATOM 0 HB2 CYS A 1 42.528 28.359 22.615 1.00 0.00 H new ATOM 0 HB3 CYS A 1 44.117 28.845 22.057 1.00 0.00 H new ATOM 11 N SER A 2 45.207 28.720 25.873 1.00 0.00 N ATOM 12 CA SER A 2 46.474 28.565 26.615 1.00 0.00 C ATOM 13 C SER A 2 47.115 27.183 26.379 1.00 0.00 C ATOM 14 O SER A 2 48.229 27.110 25.863 1.00 0.00 O ATOM 15 CB SER A 2 46.231 28.829 28.101 1.00 0.00 C ATOM 16 OG SER A 2 45.128 28.057 28.548 1.00 0.00 O ATOM 0 H SER A 2 44.423 28.262 26.337 1.00 0.00 H new ATOM 0 HA SER A 2 47.187 29.299 26.240 1.00 0.00 H new ATOM 0 HB2 SER A 2 47.122 28.576 28.676 1.00 0.00 H new ATOM 0 HB3 SER A 2 46.036 29.889 28.265 1.00 0.00 H new ATOM 0 HG SER A 2 44.975 28.226 29.501 1.00 0.00 H new ATOM 22 N ASN A 3 46.422 26.098 26.742 1.00 0.00 N ATOM 23 CA ASN A 3 46.885 24.716 26.581 1.00 0.00 C ATOM 24 C ASN A 3 46.039 23.979 25.529 1.00 0.00 C ATOM 25 O ASN A 3 44.853 23.697 25.742 1.00 0.00 O ATOM 26 CB ASN A 3 46.910 23.971 27.927 1.00 0.00 C ATOM 27 CG ASN A 3 47.703 22.672 27.845 1.00 0.00 C ATOM 28 OD1 ASN A 3 48.245 22.315 26.810 1.00 0.00 O ATOM 29 ND2 ASN A 3 47.827 21.965 28.939 1.00 0.00 N ATOM 0 H ASN A 3 45.497 26.159 27.168 1.00 0.00 H new ATOM 0 HA ASN A 3 47.912 24.741 26.217 1.00 0.00 H new ATOM 0 HB2 ASN A 3 47.347 24.615 28.690 1.00 0.00 H new ATOM 0 HB3 ASN A 3 45.889 23.753 28.240 1.00 0.00 H new ATOM 0 HD21 ASN A 3 48.380 21.108 28.932 1.00 0.00 H new ATOM 0 HD22 ASN A 3 47.371 22.271 29.798 1.00 0.00 H new ATOM 36 N LEU A 4 46.637 23.674 24.370 1.00 0.00 N ATOM 37 CA LEU A 4 45.994 23.026 23.219 1.00 0.00 C ATOM 38 C LEU A 4 45.198 21.768 23.574 1.00 0.00 C ATOM 39 O LEU A 4 44.096 21.585 23.061 1.00 0.00 O ATOM 40 CB LEU A 4 47.050 22.747 22.116 1.00 0.00 C ATOM 41 CG LEU A 4 47.327 23.977 21.240 1.00 0.00 C ATOM 42 CD1 LEU A 4 48.600 23.749 20.428 1.00 0.00 C ATOM 43 CD2 LEU A 4 46.183 24.243 20.258 1.00 0.00 C ATOM 0 H LEU A 4 47.622 23.880 24.202 1.00 0.00 H new ATOM 0 HA LEU A 4 45.249 23.725 22.839 1.00 0.00 H new ATOM 0 HB2 LEU A 4 47.980 22.421 22.582 1.00 0.00 H new ATOM 0 HB3 LEU A 4 46.704 21.927 21.486 1.00 0.00 H new ATOM 0 HG LEU A 4 47.431 24.834 21.905 1.00 0.00 H new ATOM 0 HD11 LEU A 4 48.796 24.622 19.806 1.00 0.00 H new ATOM 0 HD12 LEU A 4 49.439 23.589 21.105 1.00 0.00 H new ATOM 0 HD13 LEU A 4 48.474 22.872 19.793 1.00 0.00 H new ATOM 0 HD21 LEU A 4 46.417 25.121 19.656 1.00 0.00 H new ATOM 0 HD22 LEU A 4 46.056 23.379 19.605 1.00 0.00 H new ATOM 0 HD23 LEU A 4 45.261 24.418 20.812 1.00 0.00 H new ATOM 55 N SER A 5 45.713 20.866 24.429 1.00 0.00 N ATOM 56 CA SER A 5 45.037 19.621 24.810 1.00 0.00 C ATOM 57 C SER A 5 43.693 19.928 25.465 1.00 0.00 C ATOM 58 O SER A 5 42.645 19.480 24.981 1.00 0.00 O ATOM 59 CB SER A 5 45.909 18.771 25.714 1.00 0.00 C ATOM 60 OG SER A 5 46.425 19.570 26.759 1.00 0.00 O ATOM 0 H SER A 5 46.621 20.986 24.878 1.00 0.00 H new ATOM 0 HA SER A 5 44.853 19.042 23.905 1.00 0.00 H new ATOM 0 HB2 SER A 5 45.328 17.946 26.126 1.00 0.00 H new ATOM 0 HB3 SER A 5 46.725 18.331 25.141 1.00 0.00 H new ATOM 0 HG SER A 5 46.987 19.020 27.344 1.00 0.00 H new ATOM 66 N THR A 6 43.669 20.767 26.510 1.00 0.00 N ATOM 67 CA THR A 6 42.439 21.223 27.176 1.00 0.00 C ATOM 68 C THR A 6 41.528 21.983 26.200 1.00 0.00 C ATOM 69 O THR A 6 40.308 21.776 26.228 1.00 0.00 O ATOM 70 CB THR A 6 42.739 22.112 28.393 1.00 0.00 C ATOM 71 OG1 THR A 6 43.810 21.569 29.128 1.00 0.00 O ATOM 72 CG2 THR A 6 41.556 22.177 29.347 1.00 0.00 C ATOM 0 H THR A 6 44.517 21.155 26.924 1.00 0.00 H new ATOM 0 HA THR A 6 41.925 20.327 27.523 1.00 0.00 H new ATOM 0 HB THR A 6 42.968 23.106 28.008 1.00 0.00 H new ATOM 0 HG1 THR A 6 43.999 22.140 29.902 1.00 0.00 H new ATOM 0 HG21 THR A 6 41.807 22.815 30.195 1.00 0.00 H new ATOM 0 HG22 THR A 6 40.691 22.588 28.827 1.00 0.00 H new ATOM 0 HG23 THR A 6 41.321 21.174 29.704 1.00 0.00 H new ATOM 80 N CYS A 7 42.067 22.833 25.302 1.00 0.00 N ATOM 81 CA CYS A 7 41.278 23.561 24.301 1.00 0.00 C ATOM 82 C CYS A 7 40.559 22.616 23.312 1.00 0.00 C ATOM 83 O CYS A 7 39.373 22.826 23.035 1.00 0.00 O ATOM 84 CB CYS A 7 42.180 24.547 23.545 1.00 0.00 C ATOM 85 SG CYS A 7 42.867 25.907 24.534 1.00 0.00 S ATOM 0 H CYS A 7 43.067 23.031 25.255 1.00 0.00 H new ATOM 0 HA CYS A 7 40.500 24.110 24.832 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.007 23.990 23.104 1.00 0.00 H new ATOM 0 HB3 CYS A 7 41.609 24.974 22.721 1.00 0.00 H new ATOM 90 N VAL A 8 41.241 21.578 22.791 1.00 0.00 N ATOM 91 CA VAL A 8 40.663 20.573 21.880 1.00 0.00 C ATOM 92 C VAL A 8 39.624 19.754 22.644 1.00 0.00 C ATOM 93 O VAL A 8 38.527 19.553 22.134 1.00 0.00 O ATOM 94 CB VAL A 8 41.732 19.679 21.221 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.109 18.542 20.403 1.00 0.00 C ATOM 96 CG2 VAL A 8 42.586 20.503 20.254 1.00 0.00 C ATOM 0 H VAL A 8 42.226 21.412 22.995 1.00 0.00 H new ATOM 0 HA VAL A 8 40.178 21.093 21.054 1.00 0.00 H new ATOM 0 HB VAL A 8 42.329 19.264 22.033 1.00 0.00 H new ATOM 0 HG11 VAL A 8 41.900 17.939 19.957 1.00 0.00 H new ATOM 0 HG12 VAL A 8 40.499 17.917 21.055 1.00 0.00 H new ATOM 0 HG13 VAL A 8 40.484 18.961 19.614 1.00 0.00 H new ATOM 0 HG21 VAL A 8 43.338 19.861 19.795 1.00 0.00 H new ATOM 0 HG22 VAL A 8 41.949 20.929 19.478 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.080 21.307 20.799 1.00 0.00 H new ATOM 106 N LEU A 9 39.934 19.290 23.874 1.00 0.00 N ATOM 107 CA LEU A 9 38.980 18.539 24.700 1.00 0.00 C ATOM 108 C LEU A 9 37.724 19.397 24.896 1.00 0.00 C ATOM 109 O LEU A 9 36.617 18.865 24.881 1.00 0.00 O ATOM 110 CB LEU A 9 39.627 18.090 26.040 1.00 0.00 C ATOM 111 CG LEU A 9 40.584 16.899 25.883 1.00 0.00 C ATOM 112 CD1 LEU A 9 41.323 16.683 27.195 1.00 0.00 C ATOM 113 CD2 LEU A 9 39.846 15.599 25.543 1.00 0.00 C ATOM 0 H LEU A 9 40.844 19.427 24.313 1.00 0.00 H new ATOM 0 HA LEU A 9 38.689 17.617 24.196 1.00 0.00 H new ATOM 0 HB2 LEU A 9 40.171 18.930 26.472 1.00 0.00 H new ATOM 0 HB3 LEU A 9 38.839 17.824 26.745 1.00 0.00 H new ATOM 0 HG LEU A 9 41.265 17.135 25.065 1.00 0.00 H new ATOM 0 HD11 LEU A 9 42.005 15.839 27.094 1.00 0.00 H new ATOM 0 HD12 LEU A 9 41.890 17.580 27.445 1.00 0.00 H new ATOM 0 HD13 LEU A 9 40.604 16.475 27.988 1.00 0.00 H new ATOM 0 HD21 LEU A 9 40.566 14.787 25.442 1.00 0.00 H new ATOM 0 HD22 LEU A 9 39.141 15.362 26.340 1.00 0.00 H new ATOM 0 HD23 LEU A 9 39.305 15.722 24.605 1.00 0.00 H new ATOM 125 N GLY A 10 37.875 20.721 25.034 1.00 0.00 N ATOM 126 CA GLY A 10 36.793 21.660 25.181 1.00 0.00 C ATOM 127 C GLY A 10 35.900 21.600 23.939 1.00 0.00 C ATOM 128 O GLY A 10 34.686 21.477 24.040 1.00 0.00 O ATOM 0 H GLY A 10 38.792 21.167 25.045 1.00 0.00 H new ATOM 0 HA2 GLY A 10 36.212 21.426 26.073 1.00 0.00 H new ATOM 0 HA3 GLY A 10 37.186 22.668 25.312 1.00 0.00 H new ATOM 132 N LYS A 11 36.487 21.686 22.728 1.00 0.00 N ATOM 133 CA LYS A 11 35.739 21.598 21.444 1.00 0.00 C ATOM 134 C LYS A 11 35.002 20.282 21.344 1.00 0.00 C ATOM 135 O LYS A 11 33.835 20.269 20.960 1.00 0.00 O ATOM 136 CB LYS A 11 36.676 21.781 20.221 1.00 0.00 C ATOM 137 CG LYS A 11 37.399 23.132 20.134 1.00 0.00 C ATOM 138 CD LYS A 11 36.451 24.331 19.955 1.00 0.00 C ATOM 139 CE LYS A 11 37.212 25.663 19.918 1.00 0.00 C ATOM 140 NZ LYS A 11 37.918 25.926 21.195 1.00 0.00 N ATOM 0 H LYS A 11 37.491 21.818 22.606 1.00 0.00 H new ATOM 0 HA LYS A 11 35.013 22.411 21.434 1.00 0.00 H new ATOM 0 HB2 LYS A 11 37.425 20.989 20.238 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.089 21.645 19.313 1.00 0.00 H new ATOM 0 HG2 LYS A 11 37.988 23.278 21.040 1.00 0.00 H new ATOM 0 HG3 LYS A 11 38.099 23.106 19.299 1.00 0.00 H new ATOM 0 HD2 LYS A 11 35.885 24.211 19.031 1.00 0.00 H new ATOM 0 HD3 LYS A 11 35.729 24.348 20.772 1.00 0.00 H new ATOM 0 HE2 LYS A 11 37.932 25.648 19.100 1.00 0.00 H new ATOM 0 HE3 LYS A 11 36.514 26.475 19.714 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 38.234 26.917 21.219 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 37.273 25.748 21.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 38.743 25.298 21.271 1.00 0.00 H new ATOM 154 N LEU A 12 35.654 19.165 21.699 1.00 0.00 N ATOM 155 CA LEU A 12 35.038 17.842 21.702 1.00 0.00 C ATOM 156 C LEU A 12 33.854 17.828 22.690 1.00 0.00 C ATOM 157 O LEU A 12 32.802 17.272 22.376 1.00 0.00 O ATOM 158 CB LEU A 12 36.114 16.760 21.995 1.00 0.00 C ATOM 159 CG LEU A 12 37.164 16.611 20.879 1.00 0.00 C ATOM 160 CD1 LEU A 12 38.319 15.756 21.377 1.00 0.00 C ATOM 161 CD2 LEU A 12 36.588 15.958 19.624 1.00 0.00 C ATOM 0 H LEU A 12 36.631 19.161 21.993 1.00 0.00 H new ATOM 0 HA LEU A 12 34.627 17.604 20.721 1.00 0.00 H new ATOM 0 HB2 LEU A 12 36.621 17.008 22.928 1.00 0.00 H new ATOM 0 HB3 LEU A 12 35.619 15.801 22.146 1.00 0.00 H new ATOM 0 HG LEU A 12 37.501 17.615 20.620 1.00 0.00 H new ATOM 0 HD11 LEU A 12 39.062 15.651 20.586 1.00 0.00 H new ATOM 0 HD12 LEU A 12 38.777 16.232 22.244 1.00 0.00 H new ATOM 0 HD13 LEU A 12 37.947 14.771 21.659 1.00 0.00 H new ATOM 0 HD21 LEU A 12 37.367 15.875 18.866 1.00 0.00 H new ATOM 0 HD22 LEU A 12 36.214 14.964 19.870 1.00 0.00 H new ATOM 0 HD23 LEU A 12 35.771 16.568 19.239 1.00 0.00 H new ATOM 173 N SER A 13 34.006 18.448 23.866 1.00 0.00 N ATOM 174 CA SER A 13 32.943 18.499 24.891 1.00 0.00 C ATOM 175 C SER A 13 31.800 19.344 24.359 1.00 0.00 C ATOM 176 O SER A 13 30.644 18.973 24.528 1.00 0.00 O ATOM 177 CB SER A 13 33.488 19.030 26.230 1.00 0.00 C ATOM 178 OG SER A 13 32.779 18.460 27.316 1.00 0.00 O ATOM 0 H SER A 13 34.864 18.928 24.139 1.00 0.00 H new ATOM 0 HA SER A 13 32.572 17.494 25.094 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.549 18.794 26.317 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.399 20.116 26.260 1.00 0.00 H new ATOM 0 HG SER A 13 31.920 18.919 27.423 1.00 0.00 H new ATOM 184 N GLN A 14 32.062 20.449 23.620 1.00 0.00 N ATOM 185 CA GLN A 14 31.035 21.300 23.015 1.00 0.00 C ATOM 186 C GLN A 14 30.222 20.477 22.000 1.00 0.00 C ATOM 187 O GLN A 14 28.995 20.573 21.978 1.00 0.00 O ATOM 188 CB GLN A 14 31.665 22.527 22.318 1.00 0.00 C ATOM 189 CG GLN A 14 32.265 23.584 23.259 1.00 0.00 C ATOM 190 CD GLN A 14 33.098 24.613 22.495 1.00 0.00 C ATOM 191 OE1 GLN A 14 34.253 24.878 22.788 1.00 0.00 O ATOM 192 NE2 GLN A 14 32.557 25.247 21.476 1.00 0.00 N ATOM 0 H GLN A 14 33.011 20.770 23.431 1.00 0.00 H new ATOM 0 HA GLN A 14 30.378 21.664 23.805 1.00 0.00 H new ATOM 0 HB2 GLN A 14 32.448 22.179 21.644 1.00 0.00 H new ATOM 0 HB3 GLN A 14 30.903 23.004 21.702 1.00 0.00 H new ATOM 0 HG2 GLN A 14 31.463 24.091 23.795 1.00 0.00 H new ATOM 0 HG3 GLN A 14 32.888 23.094 24.007 1.00 0.00 H new ATOM 0 HE21 GLN A 14 31.594 25.049 21.205 1.00 0.00 H new ATOM 0 HE22 GLN A 14 33.101 25.936 20.957 1.00 0.00 H new ATOM 201 N GLU A 15 30.887 19.671 21.170 1.00 0.00 N ATOM 202 CA GLU A 15 30.257 18.770 20.182 1.00 0.00 C ATOM 203 C GLU A 15 29.408 17.714 20.898 1.00 0.00 C ATOM 204 O GLU A 15 28.252 17.508 20.534 1.00 0.00 O ATOM 205 CB GLU A 15 31.308 18.130 19.258 1.00 0.00 C ATOM 206 CG GLU A 15 31.852 19.084 18.176 1.00 0.00 C ATOM 207 CD GLU A 15 31.213 18.854 16.794 1.00 0.00 C ATOM 208 OE1 GLU A 15 31.254 17.711 16.282 1.00 0.00 O ATOM 209 OE2 GLU A 15 30.660 19.846 16.256 1.00 0.00 O ATOM 0 H GLU A 15 31.906 19.620 21.160 1.00 0.00 H new ATOM 0 HA GLU A 15 29.597 19.359 19.546 1.00 0.00 H new ATOM 0 HB2 GLU A 15 32.140 17.771 19.864 1.00 0.00 H new ATOM 0 HB3 GLU A 15 30.868 17.259 18.773 1.00 0.00 H new ATOM 0 HG2 GLU A 15 31.675 20.114 18.485 1.00 0.00 H new ATOM 0 HG3 GLU A 15 32.932 18.957 18.097 1.00 0.00 H new ATOM 216 N LEU A 16 29.955 17.080 21.943 1.00 0.00 N ATOM 217 CA LEU A 16 29.263 16.087 22.770 1.00 0.00 C ATOM 218 C LEU A 16 27.988 16.689 23.383 1.00 0.00 C ATOM 219 O LEU A 16 26.913 16.109 23.252 1.00 0.00 O ATOM 220 CB LEU A 16 30.187 15.564 23.885 1.00 0.00 C ATOM 221 CG LEU A 16 31.197 14.498 23.431 1.00 0.00 C ATOM 222 CD1 LEU A 16 32.286 14.325 24.493 1.00 0.00 C ATOM 223 CD2 LEU A 16 30.521 13.140 23.235 1.00 0.00 C ATOM 0 H LEU A 16 30.915 17.249 22.243 1.00 0.00 H new ATOM 0 HA LEU A 16 28.984 15.251 22.129 1.00 0.00 H new ATOM 0 HB2 LEU A 16 30.733 16.406 24.311 1.00 0.00 H new ATOM 0 HB3 LEU A 16 29.572 15.147 24.683 1.00 0.00 H new ATOM 0 HG LEU A 16 31.623 14.835 22.486 1.00 0.00 H new ATOM 0 HD11 LEU A 16 32.998 13.568 24.164 1.00 0.00 H new ATOM 0 HD12 LEU A 16 32.805 15.272 24.639 1.00 0.00 H new ATOM 0 HD13 LEU A 16 31.831 14.011 25.433 1.00 0.00 H new ATOM 0 HD21 LEU A 16 31.262 12.408 22.914 1.00 0.00 H new ATOM 0 HD22 LEU A 16 30.075 12.817 24.175 1.00 0.00 H new ATOM 0 HD23 LEU A 16 29.744 13.227 22.476 1.00 0.00 H new ATOM 235 N HIS A 17 28.069 17.885 23.969 1.00 0.00 N ATOM 236 CA HIS A 17 26.920 18.585 24.536 1.00 0.00 C ATOM 237 C HIS A 17 25.819 18.850 23.492 1.00 0.00 C ATOM 238 O HIS A 17 24.690 18.422 23.748 1.00 0.00 O ATOM 239 CB HIS A 17 27.374 19.861 25.254 1.00 0.00 C ATOM 240 CG HIS A 17 28.275 19.573 26.442 1.00 0.00 C ATOM 241 ND1 HIS A 17 28.326 18.393 27.160 1.00 0.00 N ATOM 242 CD2 HIS A 17 29.254 20.397 26.939 1.00 0.00 C ATOM 243 CE1 HIS A 17 29.310 18.510 28.068 1.00 0.00 C ATOM 244 NE2 HIS A 17 29.916 19.707 27.963 1.00 0.00 N ATOM 0 H HIS A 17 28.945 18.399 24.063 1.00 0.00 H new ATOM 0 HA HIS A 17 26.462 17.932 25.279 1.00 0.00 H new ATOM 0 HB2 HIS A 17 27.903 20.502 24.549 1.00 0.00 H new ATOM 0 HB3 HIS A 17 26.498 20.414 25.593 1.00 0.00 H new ATOM 0 HD1 HIS A 17 27.725 17.580 27.025 1.00 0.00 H new ATOM 0 HD2 HIS A 17 29.475 21.399 26.601 1.00 0.00 H new ATOM 0 HE1 HIS A 17 29.578 17.747 28.784 1.00 0.00 H new ATOM 252 N LYS A 18 26.098 19.441 22.312 1.00 0.00 N ATOM 253 CA LYS A 18 25.065 19.605 21.261 1.00 0.00 C ATOM 254 C LYS A 18 24.507 18.273 20.712 1.00 0.00 C ATOM 255 O LYS A 18 23.399 18.269 20.183 1.00 0.00 O ATOM 256 CB LYS A 18 25.478 20.639 20.191 1.00 0.00 C ATOM 257 CG LYS A 18 26.709 20.276 19.363 1.00 0.00 C ATOM 258 CD LYS A 18 27.149 21.425 18.433 1.00 0.00 C ATOM 259 CE LYS A 18 28.508 21.051 17.830 1.00 0.00 C ATOM 260 NZ LYS A 18 28.937 21.877 16.678 1.00 0.00 N ATOM 0 H LYS A 18 27.016 19.809 22.062 1.00 0.00 H new ATOM 0 HA LYS A 18 24.195 20.042 21.751 1.00 0.00 H new ATOM 0 HB2 LYS A 18 24.638 20.789 19.513 1.00 0.00 H new ATOM 0 HB3 LYS A 18 25.663 21.593 20.685 1.00 0.00 H new ATOM 0 HG2 LYS A 18 27.530 20.018 20.031 1.00 0.00 H new ATOM 0 HG3 LYS A 18 26.494 19.390 18.765 1.00 0.00 H new ATOM 0 HD2 LYS A 18 26.412 21.581 17.645 1.00 0.00 H new ATOM 0 HD3 LYS A 18 27.223 22.359 18.990 1.00 0.00 H new ATOM 0 HE2 LYS A 18 29.266 21.123 18.610 1.00 0.00 H new ATOM 0 HE3 LYS A 18 28.473 20.008 17.515 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 29.687 21.381 16.155 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 28.126 22.041 16.048 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 29.300 22.789 17.021 1.00 0.00 H new ATOM 274 N LEU A 19 25.235 17.150 20.881 1.00 0.00 N ATOM 275 CA LEU A 19 24.819 15.798 20.476 1.00 0.00 C ATOM 276 C LEU A 19 23.918 15.174 21.571 1.00 0.00 C ATOM 277 O LEU A 19 22.958 14.461 21.248 1.00 0.00 O ATOM 278 CB LEU A 19 26.074 14.942 20.222 1.00 0.00 C ATOM 279 CG LEU A 19 25.797 13.514 19.730 1.00 0.00 C ATOM 280 CD1 LEU A 19 25.299 13.502 18.285 1.00 0.00 C ATOM 281 CD2 LEU A 19 27.086 12.696 19.809 1.00 0.00 C ATOM 0 H LEU A 19 26.157 17.163 21.317 1.00 0.00 H new ATOM 0 HA LEU A 19 24.238 15.843 19.555 1.00 0.00 H new ATOM 0 HB2 LEU A 19 26.698 15.449 19.486 1.00 0.00 H new ATOM 0 HB3 LEU A 19 26.651 14.887 21.145 1.00 0.00 H new ATOM 0 HG LEU A 19 25.023 13.085 20.366 1.00 0.00 H new ATOM 0 HD11 LEU A 19 25.114 12.474 17.972 1.00 0.00 H new ATOM 0 HD12 LEU A 19 24.374 14.075 18.214 1.00 0.00 H new ATOM 0 HD13 LEU A 19 26.053 13.948 17.637 1.00 0.00 H new ATOM 0 HD21 LEU A 19 26.895 11.681 19.461 1.00 0.00 H new ATOM 0 HD22 LEU A 19 27.849 13.157 19.182 1.00 0.00 H new ATOM 0 HD23 LEU A 19 27.435 12.666 20.841 1.00 0.00 H new ATOM 293 N GLN A 20 24.165 15.499 22.847 1.00 0.00 N ATOM 294 CA GLN A 20 23.413 15.055 24.024 1.00 0.00 C ATOM 295 C GLN A 20 22.093 15.824 24.113 1.00 0.00 C ATOM 296 O GLN A 20 21.020 15.245 24.300 1.00 0.00 O ATOM 297 CB GLN A 20 24.224 15.322 25.315 1.00 0.00 C ATOM 298 CG GLN A 20 25.397 14.363 25.552 1.00 0.00 C ATOM 299 CD GLN A 20 26.296 14.817 26.709 1.00 0.00 C ATOM 300 OE1 GLN A 20 26.897 15.885 26.709 1.00 0.00 O ATOM 301 NE2 GLN A 20 26.417 14.037 27.756 1.00 0.00 N ATOM 0 H GLN A 20 24.939 16.114 23.098 1.00 0.00 H new ATOM 0 HA GLN A 20 23.222 13.986 23.927 1.00 0.00 H new ATOM 0 HB2 GLN A 20 24.609 16.341 25.281 1.00 0.00 H new ATOM 0 HB3 GLN A 20 23.549 15.265 26.169 1.00 0.00 H new ATOM 0 HG2 GLN A 20 25.011 13.366 25.764 1.00 0.00 H new ATOM 0 HG3 GLN A 20 25.991 14.287 24.641 1.00 0.00 H new ATOM 0 HE21 GLN A 20 25.929 13.142 27.784 1.00 0.00 H new ATOM 0 HE22 GLN A 20 27.000 14.325 28.542 1.00 0.00 H new ATOM 310 N THR A 21 22.107 17.163 23.950 1.00 0.00 N ATOM 311 CA THR A 21 20.918 18.034 23.995 1.00 0.00 C ATOM 312 C THR A 21 20.141 18.091 22.679 1.00 0.00 C ATOM 313 O THR A 21 19.105 18.746 22.633 1.00 0.00 O ATOM 314 CB THR A 21 21.270 19.471 24.417 1.00 0.00 C ATOM 315 OG1 THR A 21 22.128 20.093 23.499 1.00 0.00 O ATOM 316 CG2 THR A 21 21.933 19.523 25.792 1.00 0.00 C ATOM 0 H THR A 21 22.969 17.680 23.779 1.00 0.00 H new ATOM 0 HA THR A 21 20.277 17.571 24.745 1.00 0.00 H new ATOM 0 HB THR A 21 20.319 20.002 24.451 1.00 0.00 H new ATOM 0 HG1 THR A 21 21.629 20.318 22.686 1.00 0.00 H new ATOM 0 HG21 THR A 21 22.163 20.558 26.046 1.00 0.00 H new ATOM 0 HG22 THR A 21 21.256 19.108 26.538 1.00 0.00 H new ATOM 0 HG23 THR A 21 22.854 18.941 25.774 1.00 0.00 H new ATOM 324 N TYR A 22 20.588 17.392 21.637 1.00 0.00 N ATOM 325 CA TYR A 22 20.004 17.375 20.289 1.00 0.00 C ATOM 326 C TYR A 22 18.455 17.395 20.238 1.00 0.00 C ATOM 327 O TYR A 22 17.920 18.259 19.546 1.00 0.00 O ATOM 328 CB TYR A 22 20.643 16.255 19.449 1.00 0.00 C ATOM 329 CG TYR A 22 20.434 16.363 17.949 1.00 0.00 C ATOM 330 CD1 TYR A 22 21.330 17.130 17.183 1.00 0.00 C ATOM 331 CD2 TYR A 22 19.368 15.688 17.320 1.00 0.00 C ATOM 332 CE1 TYR A 22 21.150 17.252 15.790 1.00 0.00 C ATOM 333 CE2 TYR A 22 19.193 15.790 15.924 1.00 0.00 C ATOM 334 CZ TYR A 22 20.080 16.577 15.158 1.00 0.00 C ATOM 335 OH TYR A 22 19.898 16.696 13.815 1.00 0.00 O ATOM 0 H TYR A 22 21.409 16.791 21.710 1.00 0.00 H new ATOM 0 HA TYR A 22 20.257 18.330 19.829 1.00 0.00 H new ATOM 0 HB2 TYR A 22 21.714 16.241 19.649 1.00 0.00 H new ATOM 0 HB3 TYR A 22 20.243 15.299 19.786 1.00 0.00 H new ATOM 0 HD1 TYR A 22 22.159 17.628 17.664 1.00 0.00 H new ATOM 0 HD2 TYR A 22 18.685 15.092 17.907 1.00 0.00 H new ATOM 0 HE1 TYR A 22 21.827 17.859 15.207 1.00 0.00 H new ATOM 0 HE2 TYR A 22 18.381 15.266 15.442 1.00 0.00 H new ATOM 0 HH TYR A 22 19.119 16.168 13.542 1.00 0.00 H new ATOM 345 N PRO A 23 17.711 16.546 20.989 1.00 0.00 N ATOM 346 CA PRO A 23 16.230 16.571 21.042 1.00 0.00 C ATOM 347 C PRO A 23 15.569 17.866 21.570 1.00 0.00 C ATOM 348 O PRO A 23 14.343 17.966 21.547 1.00 0.00 O ATOM 349 CB PRO A 23 15.829 15.396 21.950 1.00 0.00 C ATOM 350 CG PRO A 23 17.027 14.457 21.904 1.00 0.00 C ATOM 351 CD PRO A 23 18.193 15.443 21.825 1.00 0.00 C ATOM 0 HA PRO A 23 15.873 16.506 20.014 1.00 0.00 H new ATOM 0 HB2 PRO A 23 15.625 15.731 22.967 1.00 0.00 H new ATOM 0 HB3 PRO A 23 14.925 14.905 21.589 1.00 0.00 H new ATOM 0 HG2 PRO A 23 17.085 13.825 22.790 1.00 0.00 H new ATOM 0 HG3 PRO A 23 16.993 13.793 21.040 1.00 0.00 H new ATOM 0 HD2 PRO A 23 18.477 15.796 22.816 1.00 0.00 H new ATOM 0 HD3 PRO A 23 19.075 14.975 21.388 1.00 0.00 H new ATOM 359 N ARG A 24 16.347 18.832 22.087 1.00 0.00 N ATOM 360 CA ARG A 24 15.888 20.108 22.652 1.00 0.00 C ATOM 361 C ARG A 24 16.586 21.311 21.996 1.00 0.00 C ATOM 362 O ARG A 24 15.956 22.350 21.811 1.00 0.00 O ATOM 363 CB ARG A 24 16.077 20.077 24.184 1.00 0.00 C ATOM 364 CG ARG A 24 15.226 21.090 24.964 1.00 0.00 C ATOM 365 CD ARG A 24 13.725 20.798 24.842 1.00 0.00 C ATOM 366 NE ARG A 24 12.962 21.385 25.956 1.00 0.00 N ATOM 367 CZ ARG A 24 11.689 21.748 25.976 1.00 0.00 C ATOM 368 NH1 ARG A 24 10.937 21.715 24.909 1.00 0.00 N ATOM 369 NH2 ARG A 24 11.141 22.164 27.088 1.00 0.00 N ATOM 0 H ARG A 24 17.362 18.738 22.123 1.00 0.00 H new ATOM 0 HA ARG A 24 14.827 20.235 22.436 1.00 0.00 H new ATOM 0 HB2 ARG A 24 15.843 19.075 24.544 1.00 0.00 H new ATOM 0 HB3 ARG A 24 17.128 20.259 24.409 1.00 0.00 H new ATOM 0 HG2 ARG A 24 15.514 21.072 26.015 1.00 0.00 H new ATOM 0 HG3 ARG A 24 15.431 22.095 24.595 1.00 0.00 H new ATOM 0 HD2 ARG A 24 13.353 21.195 23.897 1.00 0.00 H new ATOM 0 HD3 ARG A 24 13.565 19.720 24.820 1.00 0.00 H new ATOM 0 HE ARG A 24 13.480 21.530 26.823 1.00 0.00 H new ATOM 0 HH11 ARG A 24 11.327 21.401 24.020 1.00 0.00 H new ATOM 0 HH12 ARG A 24 9.960 22.003 24.965 1.00 0.00 H new ATOM 0 HH21 ARG A 24 11.695 22.210 27.943 1.00 0.00 H new ATOM 0 HH22 ARG A 24 10.160 22.443 27.100 1.00 0.00 H new ATOM 383 N THR A 25 17.874 21.190 21.668 1.00 0.00 N ATOM 384 CA THR A 25 18.682 22.212 20.982 1.00 0.00 C ATOM 385 C THR A 25 20.044 21.673 20.545 1.00 0.00 C ATOM 386 O THR A 25 20.739 20.958 21.275 1.00 0.00 O ATOM 387 CB THR A 25 18.897 23.500 21.829 1.00 0.00 C ATOM 388 OG1 THR A 25 19.457 24.477 20.979 1.00 0.00 O ATOM 389 CG2 THR A 25 19.779 23.376 23.067 1.00 0.00 C ATOM 0 H THR A 25 18.407 20.347 21.879 1.00 0.00 H new ATOM 0 HA THR A 25 18.098 22.479 20.101 1.00 0.00 H new ATOM 0 HB THR A 25 17.913 23.754 22.223 1.00 0.00 H new ATOM 0 HG1 THR A 25 20.148 24.975 21.464 1.00 0.00 H new ATOM 0 HG21 THR A 25 19.846 24.343 23.565 1.00 0.00 H new ATOM 0 HG22 THR A 25 19.346 22.645 23.750 1.00 0.00 H new ATOM 0 HG23 THR A 25 20.776 23.050 22.772 1.00 0.00 H new ATOM 397 N ASN A 26 20.434 22.015 19.311 1.00 0.00 N ATOM 398 CA ASN A 26 21.686 21.608 18.651 1.00 0.00 C ATOM 399 C ASN A 26 22.397 22.823 17.994 1.00 0.00 C ATOM 400 O ASN A 26 23.628 22.868 17.871 1.00 0.00 O ATOM 401 CB ASN A 26 21.402 20.530 17.592 1.00 0.00 C ATOM 402 CG ASN A 26 20.777 21.093 16.325 1.00 0.00 C ATOM 403 OD1 ASN A 26 19.845 21.883 16.343 1.00 0.00 O ATOM 404 ND2 ASN A 26 21.310 20.783 15.167 1.00 0.00 N ATOM 0 H ASN A 26 19.860 22.611 18.715 1.00 0.00 H new ATOM 0 HA ASN A 26 22.349 21.198 19.413 1.00 0.00 H new ATOM 0 HB2 ASN A 26 22.333 20.024 17.337 1.00 0.00 H new ATOM 0 HB3 ASN A 26 20.736 19.778 18.016 1.00 0.00 H new ATOM 0 HD21 ASN A 26 20.945 21.199 14.310 1.00 0.00 H new ATOM 0 HD22 ASN A 26 22.089 20.126 15.124 1.00 0.00 H new ATOM 411 N THR A 27 21.615 23.829 17.584 1.00 0.00 N ATOM 412 CA THR A 27 22.014 25.064 16.918 1.00 0.00 C ATOM 413 C THR A 27 21.180 26.240 17.437 1.00 0.00 C ATOM 414 O THR A 27 20.086 26.066 17.980 1.00 0.00 O ATOM 415 CB THR A 27 21.826 24.945 15.381 1.00 0.00 C ATOM 416 OG1 THR A 27 20.587 24.367 15.043 1.00 0.00 O ATOM 417 CG2 THR A 27 22.931 24.115 14.731 1.00 0.00 C ATOM 0 H THR A 27 20.605 23.792 17.723 1.00 0.00 H new ATOM 0 HA THR A 27 23.068 25.239 17.136 1.00 0.00 H new ATOM 0 HB THR A 27 21.867 25.967 15.004 1.00 0.00 H new ATOM 0 HG1 THR A 27 20.492 23.506 15.501 1.00 0.00 H new ATOM 0 HG21 THR A 27 22.759 24.058 13.656 1.00 0.00 H new ATOM 0 HG22 THR A 27 23.897 24.584 14.920 1.00 0.00 H new ATOM 0 HG23 THR A 27 22.927 23.110 15.153 1.00 0.00 H new ATOM 425 N GLY A 28 21.714 27.464 17.317 1.00 0.00 N ATOM 426 CA GLY A 28 21.070 28.690 17.786 1.00 0.00 C ATOM 427 C GLY A 28 21.181 28.872 19.296 1.00 0.00 C ATOM 428 O GLY A 28 22.055 29.598 19.778 1.00 0.00 O ATOM 0 H GLY A 28 22.622 27.628 16.883 1.00 0.00 H new ATOM 0 HA2 GLY A 28 21.522 29.547 17.287 1.00 0.00 H new ATOM 0 HA3 GLY A 28 20.018 28.674 17.502 1.00 0.00 H new ATOM 432 N SER A 29 20.311 28.209 20.055 1.00 0.00 N ATOM 433 CA SER A 29 20.271 28.247 21.527 1.00 0.00 C ATOM 434 C SER A 29 21.295 27.330 22.216 1.00 0.00 C ATOM 435 O SER A 29 21.460 26.166 21.842 1.00 0.00 O ATOM 436 CB SER A 29 18.866 27.860 21.998 1.00 0.00 C ATOM 437 OG SER A 29 17.960 28.832 21.549 1.00 0.00 O ATOM 0 H SER A 29 19.589 27.610 19.656 1.00 0.00 H new ATOM 0 HA SER A 29 20.532 29.266 21.811 1.00 0.00 H new ATOM 0 HB2 SER A 29 18.593 26.879 21.608 1.00 0.00 H new ATOM 0 HB3 SER A 29 18.837 27.790 23.085 1.00 0.00 H new ATOM 0 HG SER A 29 17.055 28.596 21.842 1.00 0.00 H new ATOM 443 N GLY A 30 21.937 27.847 23.282 1.00 0.00 N ATOM 444 CA GLY A 30 22.953 27.143 24.084 1.00 0.00 C ATOM 445 C GLY A 30 24.359 27.508 23.619 1.00 0.00 C ATOM 446 O GLY A 30 24.990 26.752 22.882 1.00 0.00 O ATOM 0 H GLY A 30 21.757 28.793 23.617 1.00 0.00 H new ATOM 0 HA2 GLY A 30 22.835 27.401 25.136 1.00 0.00 H new ATOM 0 HA3 GLY A 30 22.806 26.066 24.001 1.00 0.00 H new ATOM 450 N THR A 31 24.874 28.674 24.030 1.00 0.00 N ATOM 451 CA THR A 31 26.235 29.125 23.688 1.00 0.00 C ATOM 452 C THR A 31 27.225 28.834 24.829 1.00 0.00 C ATOM 453 O THR A 31 27.010 29.295 25.950 1.00 0.00 O ATOM 454 CB THR A 31 26.268 30.586 23.213 1.00 0.00 C ATOM 455 OG1 THR A 31 27.537 30.835 22.651 1.00 0.00 O ATOM 456 CG2 THR A 31 26.015 31.664 24.262 1.00 0.00 C ATOM 0 H THR A 31 24.359 29.335 24.611 1.00 0.00 H new ATOM 0 HA THR A 31 26.568 28.538 22.832 1.00 0.00 H new ATOM 0 HB THR A 31 25.435 30.665 22.514 1.00 0.00 H new ATOM 0 HG1 THR A 31 27.580 31.763 22.339 1.00 0.00 H new ATOM 0 HG21 THR A 31 26.067 32.647 23.794 1.00 0.00 H new ATOM 0 HG22 THR A 31 25.027 31.522 24.699 1.00 0.00 H new ATOM 0 HG23 THR A 31 26.771 31.595 25.044 1.00 0.00 H new ATOM 464 N PRO A 32 28.309 28.064 24.595 1.00 0.00 N ATOM 465 CA PRO A 32 29.300 27.714 25.624 1.00 0.00 C ATOM 466 C PRO A 32 29.925 28.892 26.394 1.00 0.00 C ATOM 467 O PRO A 32 30.364 28.722 27.526 1.00 0.00 O ATOM 468 CB PRO A 32 30.397 26.915 24.907 1.00 0.00 C ATOM 469 CG PRO A 32 29.668 26.331 23.703 1.00 0.00 C ATOM 470 CD PRO A 32 28.658 27.414 23.341 1.00 0.00 C ATOM 0 HA PRO A 32 28.780 27.152 26.400 1.00 0.00 H new ATOM 0 HB2 PRO A 32 31.228 27.553 24.605 1.00 0.00 H new ATOM 0 HB3 PRO A 32 30.810 26.134 25.546 1.00 0.00 H new ATOM 0 HG2 PRO A 32 30.352 26.128 22.879 1.00 0.00 H new ATOM 0 HG3 PRO A 32 29.177 25.390 23.949 1.00 0.00 H new ATOM 0 HD2 PRO A 32 29.085 28.127 22.636 1.00 0.00 H new ATOM 0 HD3 PRO A 32 27.777 26.984 22.865 1.00 0.00 H new HETATM 478 N NH2 A 33 29.998 30.092 25.818 1.00 0.00 N TER 481 NH2 A 33