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= 0.714 K(o=1.6,f=-2.9!) USER MOD Set 1.2: A 27 THR OG1 : rot -67:sc= 0.84 USER MOD Set 2.1: A 11 LYS NZ :NH3+ -108:sc= 1.2 (180deg=0) USER MOD Set 2.2: A 14 GLN : amide:sc= 1.02 K(o=2.2,f=-5.2!) USER MOD Set 3.1: A 3 ASN : amide:sc= 0.947 X(o=1.8,f=1.7) USER MOD Set 3.2: A 5 SER OG : rot 180:sc= 0.0553 USER MOD Set 3.3: A 6 THR OG1 : rot 180:sc= 0.808 USER MOD Single : A 1 CYS N :NH3+ 139:sc= 0.0157 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=-0.011) USER MOD Single : A 18 LYS NZ :NH3+ -122:sc= 1.12 (180deg=-0.695!) USER MOD Single : A 20 GLN : amide:sc= 0.419 X(o=0.42,f=0) USER MOD Single : A 21 THR OG1 : rot -1:sc= 1.07 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.0168 USER MOD Single : A 29 SER OG : rot 13:sc= 0.613 USER MOD Single : A 31 THR OG1 : rot 180:sc=-0.00141 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 42.527 29.911 26.251 1.00 0.00 N ATOM 2 CA CYS A 1 43.202 28.607 26.149 1.00 0.00 C ATOM 3 C CYS A 1 44.566 28.685 26.819 1.00 0.00 C ATOM 4 O CYS A 1 45.286 29.647 26.567 1.00 0.00 O ATOM 5 CB CYS A 1 43.321 28.150 24.686 1.00 0.00 C ATOM 6 SG CYS A 1 44.217 26.584 24.457 1.00 0.00 S ATOM 0 H1 CYS A 1 42.048 30.125 25.353 1.00 0.00 H new ATOM 0 H2 CYS A 1 41.826 29.880 27.018 1.00 0.00 H new ATOM 0 H3 CYS A 1 43.229 30.651 26.454 1.00 0.00 H new ATOM 0 HA CYS A 1 42.600 27.859 26.665 1.00 0.00 H new ATOM 0 HB2 CYS A 1 42.320 28.046 24.268 1.00 0.00 H new ATOM 0 HB3 CYS A 1 43.825 28.930 24.115 1.00 0.00 H new ATOM 11 N SER A 2 44.938 27.679 27.627 1.00 0.00 N ATOM 12 CA SER A 2 46.217 27.651 28.370 1.00 0.00 C ATOM 13 C SER A 2 47.052 26.364 28.227 1.00 0.00 C ATOM 14 O SER A 2 48.224 26.371 28.576 1.00 0.00 O ATOM 15 CB SER A 2 45.958 27.910 29.865 1.00 0.00 C ATOM 16 OG SER A 2 45.124 29.032 30.033 1.00 0.00 O ATOM 0 H SER A 2 44.359 26.855 27.787 1.00 0.00 H new ATOM 0 HA SER A 2 46.814 28.440 27.912 1.00 0.00 H new ATOM 0 HB2 SER A 2 45.494 27.033 30.317 1.00 0.00 H new ATOM 0 HB3 SER A 2 46.904 28.072 30.382 1.00 0.00 H new ATOM 0 HG SER A 2 44.967 29.183 30.989 1.00 0.00 H new ATOM 22 N ASN A 3 46.479 25.279 27.703 1.00 0.00 N ATOM 23 CA ASN A 3 47.161 24.000 27.439 1.00 0.00 C ATOM 24 C ASN A 3 46.506 23.335 26.228 1.00 0.00 C ATOM 25 O ASN A 3 45.311 23.038 26.261 1.00 0.00 O ATOM 26 CB ASN A 3 47.102 23.082 28.680 1.00 0.00 C ATOM 27 CG ASN A 3 47.716 21.729 28.349 1.00 0.00 C ATOM 28 OD1 ASN A 3 48.823 21.633 27.842 1.00 0.00 O ATOM 29 ND2 ASN A 3 46.996 20.651 28.543 1.00 0.00 N ATOM 0 H ASN A 3 45.494 25.261 27.440 1.00 0.00 H new ATOM 0 HA ASN A 3 48.214 24.182 27.223 1.00 0.00 H new ATOM 0 HB2 ASN A 3 47.638 23.542 29.510 1.00 0.00 H new ATOM 0 HB3 ASN A 3 46.068 22.954 29.000 1.00 0.00 H new ATOM 0 HD21 ASN A 3 47.361 19.738 28.271 1.00 0.00 H new ATOM 0 HD22 ASN A 3 46.071 20.725 28.966 1.00 0.00 H new ATOM 36 N LEU A 4 47.279 23.107 25.159 1.00 0.00 N ATOM 37 CA LEU A 4 46.847 22.535 23.877 1.00 0.00 C ATOM 38 C LEU A 4 45.875 21.351 24.011 1.00 0.00 C ATOM 39 O LEU A 4 44.725 21.458 23.586 1.00 0.00 O ATOM 40 CB LEU A 4 48.094 22.189 23.043 1.00 0.00 C ATOM 41 CG LEU A 4 47.775 21.792 21.588 1.00 0.00 C ATOM 42 CD1 LEU A 4 47.356 23.004 20.751 1.00 0.00 C ATOM 43 CD2 LEU A 4 49.010 21.171 20.935 1.00 0.00 C ATOM 0 H LEU A 4 48.275 23.328 25.165 1.00 0.00 H new ATOM 0 HA LEU A 4 46.258 23.290 23.355 1.00 0.00 H new ATOM 0 HB2 LEU A 4 48.766 23.047 23.037 1.00 0.00 H new ATOM 0 HB3 LEU A 4 48.627 21.370 23.525 1.00 0.00 H new ATOM 0 HG LEU A 4 46.952 21.078 21.621 1.00 0.00 H new ATOM 0 HD11 LEU A 4 47.139 22.685 19.732 1.00 0.00 H new ATOM 0 HD12 LEU A 4 46.465 23.457 21.187 1.00 0.00 H new ATOM 0 HD13 LEU A 4 48.165 23.734 20.738 1.00 0.00 H new ATOM 0 HD21 LEU A 4 48.777 20.893 19.907 1.00 0.00 H new ATOM 0 HD22 LEU A 4 49.826 21.894 20.939 1.00 0.00 H new ATOM 0 HD23 LEU A 4 49.309 20.283 21.492 1.00 0.00 H new ATOM 55 N SER A 5 46.321 20.230 24.591 1.00 0.00 N ATOM 56 CA SER A 5 45.501 19.019 24.734 1.00 0.00 C ATOM 57 C SER A 5 44.187 19.278 25.485 1.00 0.00 C ATOM 58 O SER A 5 43.136 18.842 25.019 1.00 0.00 O ATOM 59 CB SER A 5 46.296 17.884 25.387 1.00 0.00 C ATOM 60 OG SER A 5 46.848 18.258 26.636 1.00 0.00 O ATOM 0 H SER A 5 47.261 20.136 24.975 1.00 0.00 H new ATOM 0 HA SER A 5 45.228 18.708 23.725 1.00 0.00 H new ATOM 0 HB2 SER A 5 45.645 17.021 25.525 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.098 17.574 24.717 1.00 0.00 H new ATOM 0 HG SER A 5 47.344 17.502 27.014 1.00 0.00 H new ATOM 66 N THR A 6 44.211 20.034 26.593 1.00 0.00 N ATOM 67 CA THR A 6 42.999 20.388 27.353 1.00 0.00 C ATOM 68 C THR A 6 42.026 21.210 26.504 1.00 0.00 C ATOM 69 O THR A 6 40.821 20.995 26.588 1.00 0.00 O ATOM 70 CB THR A 6 43.344 21.157 28.640 1.00 0.00 C ATOM 71 OG1 THR A 6 44.279 20.431 29.407 1.00 0.00 O ATOM 72 CG2 THR A 6 42.140 21.378 29.552 1.00 0.00 C ATOM 0 H THR A 6 45.069 20.418 26.988 1.00 0.00 H new ATOM 0 HA THR A 6 42.515 19.451 27.628 1.00 0.00 H new ATOM 0 HB THR A 6 43.731 22.119 28.303 1.00 0.00 H new ATOM 0 HG1 THR A 6 44.492 20.931 30.222 1.00 0.00 H new ATOM 0 HG21 THR A 6 42.453 21.926 30.441 1.00 0.00 H new ATOM 0 HG22 THR A 6 41.381 21.952 29.020 1.00 0.00 H new ATOM 0 HG23 THR A 6 41.725 20.414 29.847 1.00 0.00 H new ATOM 80 N CYS A 7 42.510 22.132 25.665 1.00 0.00 N ATOM 81 CA CYS A 7 41.648 22.921 24.778 1.00 0.00 C ATOM 82 C CYS A 7 40.991 22.040 23.697 1.00 0.00 C ATOM 83 O CYS A 7 39.787 22.161 23.471 1.00 0.00 O ATOM 84 CB CYS A 7 42.445 24.095 24.199 1.00 0.00 C ATOM 85 SG CYS A 7 43.112 25.212 25.475 1.00 0.00 S ATOM 0 H CYS A 7 43.503 22.351 25.582 1.00 0.00 H new ATOM 0 HA CYS A 7 40.821 23.337 25.354 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.268 23.706 23.600 1.00 0.00 H new ATOM 0 HB3 CYS A 7 41.803 24.665 23.527 1.00 0.00 H new ATOM 90 N VAL A 8 41.745 21.132 23.058 1.00 0.00 N ATOM 91 CA VAL A 8 41.200 20.200 22.044 1.00 0.00 C ATOM 92 C VAL A 8 40.197 19.236 22.697 1.00 0.00 C ATOM 93 O VAL A 8 39.090 19.079 22.183 1.00 0.00 O ATOM 94 CB VAL A 8 42.310 19.423 21.306 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.724 18.484 20.239 1.00 0.00 C ATOM 96 CG2 VAL A 8 43.270 20.377 20.578 1.00 0.00 C ATOM 0 H VAL A 8 42.745 21.019 23.224 1.00 0.00 H new ATOM 0 HA VAL A 8 40.683 20.797 21.293 1.00 0.00 H new ATOM 0 HB VAL A 8 42.838 18.853 22.071 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.533 17.952 19.738 1.00 0.00 H new ATOM 0 HG12 VAL A 8 41.057 17.765 20.714 1.00 0.00 H new ATOM 0 HG13 VAL A 8 41.166 19.068 19.507 1.00 0.00 H new ATOM 0 HG21 VAL A 8 44.040 19.799 20.068 1.00 0.00 H new ATOM 0 HG22 VAL A 8 42.714 20.965 19.847 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.737 21.045 21.302 1.00 0.00 H new ATOM 106 N LEU A 9 40.549 18.624 23.835 1.00 0.00 N ATOM 107 CA LEU A 9 39.661 17.724 24.581 1.00 0.00 C ATOM 108 C LEU A 9 38.410 18.482 25.062 1.00 0.00 C ATOM 109 O LEU A 9 37.312 17.939 24.995 1.00 0.00 O ATOM 110 CB LEU A 9 40.431 17.030 25.719 1.00 0.00 C ATOM 111 CG LEU A 9 41.395 15.949 25.193 1.00 0.00 C ATOM 112 CD1 LEU A 9 42.427 15.577 26.256 1.00 0.00 C ATOM 113 CD2 LEU A 9 40.652 14.669 24.798 1.00 0.00 C ATOM 0 H LEU A 9 41.466 18.741 24.267 1.00 0.00 H new ATOM 0 HA LEU A 9 39.306 16.931 23.923 1.00 0.00 H new ATOM 0 HB2 LEU A 9 40.994 17.775 26.281 1.00 0.00 H new ATOM 0 HB3 LEU A 9 39.722 16.577 26.412 1.00 0.00 H new ATOM 0 HG LEU A 9 41.884 16.374 24.316 1.00 0.00 H new ATOM 0 HD11 LEU A 9 43.096 14.812 25.862 1.00 0.00 H new ATOM 0 HD12 LEU A 9 43.005 16.461 26.527 1.00 0.00 H new ATOM 0 HD13 LEU A 9 41.917 15.192 27.139 1.00 0.00 H new ATOM 0 HD21 LEU A 9 41.367 13.932 24.432 1.00 0.00 H new ATOM 0 HD22 LEU A 9 40.130 14.268 25.667 1.00 0.00 H new ATOM 0 HD23 LEU A 9 39.930 14.895 24.013 1.00 0.00 H new ATOM 125 N GLY A 10 38.545 19.756 25.455 1.00 0.00 N ATOM 126 CA GLY A 10 37.426 20.608 25.877 1.00 0.00 C ATOM 127 C GLY A 10 36.456 20.773 24.702 1.00 0.00 C ATOM 128 O GLY A 10 35.243 20.647 24.862 1.00 0.00 O ATOM 0 H GLY A 10 39.448 20.230 25.489 1.00 0.00 H new ATOM 0 HA2 GLY A 10 36.913 20.162 26.729 1.00 0.00 H new ATOM 0 HA3 GLY A 10 37.795 21.581 26.201 1.00 0.00 H new ATOM 132 N LYS A 11 36.991 21.028 23.496 1.00 0.00 N ATOM 133 CA LYS A 11 36.165 21.149 22.278 1.00 0.00 C ATOM 134 C LYS A 11 35.521 19.789 21.980 1.00 0.00 C ATOM 135 O LYS A 11 34.335 19.780 21.691 1.00 0.00 O ATOM 136 CB LYS A 11 36.975 21.680 21.078 1.00 0.00 C ATOM 137 CG LYS A 11 36.881 23.208 20.909 1.00 0.00 C ATOM 138 CD LYS A 11 35.445 23.702 20.643 1.00 0.00 C ATOM 139 CE LYS A 11 35.417 24.894 19.672 1.00 0.00 C ATOM 140 NZ LYS A 11 34.039 25.408 19.485 1.00 0.00 N ATOM 0 H LYS A 11 37.990 21.155 23.336 1.00 0.00 H new ATOM 0 HA LYS A 11 35.381 21.885 22.452 1.00 0.00 H new ATOM 0 HB2 LYS A 11 38.021 21.399 21.201 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.620 21.198 20.167 1.00 0.00 H new ATOM 0 HG2 LYS A 11 37.264 23.691 21.808 1.00 0.00 H new ATOM 0 HG3 LYS A 11 37.523 23.516 20.084 1.00 0.00 H new ATOM 0 HD2 LYS A 11 34.851 22.886 20.232 1.00 0.00 H new ATOM 0 HD3 LYS A 11 34.981 23.991 21.586 1.00 0.00 H new ATOM 0 HE2 LYS A 11 36.055 25.691 20.053 1.00 0.00 H new ATOM 0 HE3 LYS A 11 35.827 24.590 18.709 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 33.700 25.154 18.535 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 33.412 24.988 20.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 34.038 26.443 19.588 1.00 0.00 H new ATOM 154 N LEU A 12 36.237 18.663 22.098 1.00 0.00 N ATOM 155 CA LEU A 12 35.659 17.339 21.887 1.00 0.00 C ATOM 156 C LEU A 12 34.474 17.121 22.847 1.00 0.00 C ATOM 157 O LEU A 12 33.411 16.672 22.417 1.00 0.00 O ATOM 158 CB LEU A 12 36.733 16.240 22.050 1.00 0.00 C ATOM 159 CG LEU A 12 37.600 16.049 20.791 1.00 0.00 C ATOM 160 CD1 LEU A 12 38.903 15.332 21.142 1.00 0.00 C ATOM 161 CD2 LEU A 12 36.863 15.213 19.740 1.00 0.00 C ATOM 0 H LEU A 12 37.227 18.649 22.341 1.00 0.00 H new ATOM 0 HA LEU A 12 35.283 17.276 20.866 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.377 16.492 22.892 1.00 0.00 H new ATOM 0 HB3 LEU A 12 36.244 15.297 22.294 1.00 0.00 H new ATOM 0 HG LEU A 12 37.813 17.040 20.390 1.00 0.00 H new ATOM 0 HD11 LEU A 12 39.503 15.206 20.241 1.00 0.00 H new ATOM 0 HD12 LEU A 12 39.460 15.924 21.868 1.00 0.00 H new ATOM 0 HD13 LEU A 12 38.677 14.354 21.568 1.00 0.00 H new ATOM 0 HD21 LEU A 12 37.496 15.093 18.861 1.00 0.00 H new ATOM 0 HD22 LEU A 12 36.628 14.233 20.154 1.00 0.00 H new ATOM 0 HD23 LEU A 12 35.940 15.718 19.455 1.00 0.00 H new ATOM 173 N SER A 13 34.608 17.533 24.118 1.00 0.00 N ATOM 174 CA SER A 13 33.511 17.468 25.100 1.00 0.00 C ATOM 175 C SER A 13 32.347 18.334 24.642 1.00 0.00 C ATOM 176 O SER A 13 31.210 17.885 24.710 1.00 0.00 O ATOM 177 CB SER A 13 33.977 17.888 26.507 1.00 0.00 C ATOM 178 OG SER A 13 34.856 16.938 27.092 1.00 0.00 O ATOM 0 H SER A 13 35.474 17.919 24.493 1.00 0.00 H new ATOM 0 HA SER A 13 33.181 16.431 25.163 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.478 18.854 26.448 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.107 18.019 27.151 1.00 0.00 H new ATOM 0 HG SER A 13 35.126 17.247 27.982 1.00 0.00 H new ATOM 184 N GLN A 14 32.599 19.552 24.130 1.00 0.00 N ATOM 185 CA GLN A 14 31.570 20.444 23.598 1.00 0.00 C ATOM 186 C GLN A 14 30.833 19.810 22.406 1.00 0.00 C ATOM 187 O GLN A 14 29.602 19.809 22.384 1.00 0.00 O ATOM 188 CB GLN A 14 32.174 21.816 23.214 1.00 0.00 C ATOM 189 CG GLN A 14 31.100 22.805 22.728 1.00 0.00 C ATOM 190 CD GLN A 14 31.672 24.167 22.345 1.00 0.00 C ATOM 191 OE1 GLN A 14 32.044 24.430 21.207 1.00 0.00 O ATOM 192 NE2 GLN A 14 31.732 25.107 23.262 1.00 0.00 N ATOM 0 H GLN A 14 33.539 19.944 24.076 1.00 0.00 H new ATOM 0 HA GLN A 14 30.835 20.606 24.386 1.00 0.00 H new ATOM 0 HB2 GLN A 14 32.691 22.238 24.076 1.00 0.00 H new ATOM 0 HB3 GLN A 14 32.919 21.677 22.431 1.00 0.00 H new ATOM 0 HG2 GLN A 14 30.584 22.379 21.867 1.00 0.00 H new ATOM 0 HG3 GLN A 14 30.355 22.938 23.512 1.00 0.00 H new ATOM 0 HE21 GLN A 14 31.428 24.910 24.215 1.00 0.00 H new ATOM 0 HE22 GLN A 14 32.083 26.034 23.020 1.00 0.00 H new ATOM 201 N GLU A 15 31.548 19.258 21.422 1.00 0.00 N ATOM 202 CA GLU A 15 30.940 18.578 20.274 1.00 0.00 C ATOM 203 C GLU A 15 30.097 17.371 20.727 1.00 0.00 C ATOM 204 O GLU A 15 28.948 17.222 20.295 1.00 0.00 O ATOM 205 CB GLU A 15 31.994 18.193 19.217 1.00 0.00 C ATOM 206 CG GLU A 15 32.825 19.364 18.649 1.00 0.00 C ATOM 207 CD GLU A 15 32.007 20.637 18.378 1.00 0.00 C ATOM 208 OE1 GLU A 15 30.979 20.570 17.669 1.00 0.00 O ATOM 209 OE2 GLU A 15 32.322 21.729 18.909 1.00 0.00 O ATOM 0 H GLU A 15 32.568 19.270 21.399 1.00 0.00 H new ATOM 0 HA GLU A 15 30.260 19.280 19.791 1.00 0.00 H new ATOM 0 HB2 GLU A 15 32.677 17.466 19.658 1.00 0.00 H new ATOM 0 HB3 GLU A 15 31.488 17.695 18.390 1.00 0.00 H new ATOM 0 HG2 GLU A 15 33.626 19.601 19.349 1.00 0.00 H new ATOM 0 HG3 GLU A 15 33.298 19.044 17.721 1.00 0.00 H new ATOM 216 N LEU A 16 30.613 16.535 21.636 1.00 0.00 N ATOM 217 CA LEU A 16 29.867 15.397 22.175 1.00 0.00 C ATOM 218 C LEU A 16 28.654 15.870 23.006 1.00 0.00 C ATOM 219 O LEU A 16 27.624 15.202 23.030 1.00 0.00 O ATOM 220 CB LEU A 16 30.825 14.470 22.966 1.00 0.00 C ATOM 221 CG LEU A 16 30.324 13.024 23.107 1.00 0.00 C ATOM 222 CD1 LEU A 16 30.239 12.298 21.762 1.00 0.00 C ATOM 223 CD2 LEU A 16 31.295 12.247 23.988 1.00 0.00 C ATOM 0 H LEU A 16 31.555 16.629 22.016 1.00 0.00 H new ATOM 0 HA LEU A 16 29.454 14.811 21.354 1.00 0.00 H new ATOM 0 HB2 LEU A 16 31.796 14.460 22.470 1.00 0.00 H new ATOM 0 HB3 LEU A 16 30.979 14.888 23.961 1.00 0.00 H new ATOM 0 HG LEU A 16 29.324 13.072 23.539 1.00 0.00 H new ATOM 0 HD11 LEU A 16 29.880 11.281 21.920 1.00 0.00 H new ATOM 0 HD12 LEU A 16 29.550 12.829 21.105 1.00 0.00 H new ATOM 0 HD13 LEU A 16 31.227 12.267 21.302 1.00 0.00 H new ATOM 0 HD21 LEU A 16 30.948 11.219 24.094 1.00 0.00 H new ATOM 0 HD22 LEU A 16 32.284 12.250 23.530 1.00 0.00 H new ATOM 0 HD23 LEU A 16 31.349 12.715 24.971 1.00 0.00 H new ATOM 235 N HIS A 17 28.741 17.040 23.651 1.00 0.00 N ATOM 236 CA HIS A 17 27.657 17.646 24.431 1.00 0.00 C ATOM 237 C HIS A 17 26.556 18.076 23.458 1.00 0.00 C ATOM 238 O HIS A 17 25.397 17.724 23.664 1.00 0.00 O ATOM 239 CB HIS A 17 28.201 18.810 25.279 1.00 0.00 C ATOM 240 CG HIS A 17 27.242 19.412 26.278 1.00 0.00 C ATOM 241 ND1 HIS A 17 26.192 20.262 25.999 1.00 0.00 N ATOM 242 CD2 HIS A 17 27.361 19.336 27.640 1.00 0.00 C ATOM 243 CE1 HIS A 17 25.697 20.697 27.170 1.00 0.00 C ATOM 244 NE2 HIS A 17 26.376 20.156 28.197 1.00 0.00 N ATOM 0 H HIS A 17 29.590 17.605 23.644 1.00 0.00 H new ATOM 0 HA HIS A 17 27.230 16.933 25.136 1.00 0.00 H new ATOM 0 HB2 HIS A 17 29.081 18.459 25.818 1.00 0.00 H new ATOM 0 HB3 HIS A 17 28.533 19.599 24.605 1.00 0.00 H new ATOM 0 HD2 HIS A 17 28.085 18.749 28.185 1.00 0.00 H new ATOM 0 HE1 HIS A 17 24.870 21.384 27.272 1.00 0.00 H new ATOM 0 HE2 HIS A 17 26.205 20.314 29.190 1.00 0.00 H new ATOM 252 N LYS A 18 26.901 18.773 22.363 1.00 0.00 N ATOM 253 CA LYS A 18 25.957 19.207 21.304 1.00 0.00 C ATOM 254 C LYS A 18 25.175 17.996 20.802 1.00 0.00 C ATOM 255 O LYS A 18 23.946 17.984 20.871 1.00 0.00 O ATOM 256 CB LYS A 18 26.685 19.870 20.124 1.00 0.00 C ATOM 257 CG LYS A 18 27.261 21.278 20.357 1.00 0.00 C ATOM 258 CD LYS A 18 28.162 21.613 19.157 1.00 0.00 C ATOM 259 CE LYS A 18 28.896 22.948 19.284 1.00 0.00 C ATOM 260 NZ LYS A 18 29.968 23.034 18.267 1.00 0.00 N ATOM 0 H LYS A 18 27.863 19.060 22.180 1.00 0.00 H new ATOM 0 HA LYS A 18 25.282 19.946 21.736 1.00 0.00 H new ATOM 0 HB2 LYS A 18 27.503 19.216 19.821 1.00 0.00 H new ATOM 0 HB3 LYS A 18 25.991 19.923 19.285 1.00 0.00 H new ATOM 0 HG2 LYS A 18 26.459 22.010 20.450 1.00 0.00 H new ATOM 0 HG3 LYS A 18 27.831 21.310 21.285 1.00 0.00 H new ATOM 0 HD2 LYS A 18 28.896 20.817 19.034 1.00 0.00 H new ATOM 0 HD3 LYS A 18 27.554 21.629 18.253 1.00 0.00 H new ATOM 0 HE2 LYS A 18 28.194 23.772 19.155 1.00 0.00 H new ATOM 0 HE3 LYS A 18 29.322 23.045 20.283 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 30.883 23.181 18.739 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 29.999 22.150 17.719 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 29.777 23.831 17.627 1.00 0.00 H new ATOM 274 N LEU A 19 25.899 16.959 20.366 1.00 0.00 N ATOM 275 CA LEU A 19 25.353 15.687 19.885 1.00 0.00 C ATOM 276 C LEU A 19 24.402 15.037 20.901 1.00 0.00 C ATOM 277 O LEU A 19 23.307 14.646 20.510 1.00 0.00 O ATOM 278 CB LEU A 19 26.508 14.737 19.510 1.00 0.00 C ATOM 279 CG LEU A 19 27.310 15.151 18.256 1.00 0.00 C ATOM 280 CD1 LEU A 19 28.577 14.301 18.145 1.00 0.00 C ATOM 281 CD2 LEU A 19 26.507 14.971 16.966 1.00 0.00 C ATOM 0 H LEU A 19 26.918 16.985 20.338 1.00 0.00 H new ATOM 0 HA LEU A 19 24.755 15.891 18.997 1.00 0.00 H new ATOM 0 HB2 LEU A 19 27.193 14.670 20.355 1.00 0.00 H new ATOM 0 HB3 LEU A 19 26.101 13.739 19.350 1.00 0.00 H new ATOM 0 HG LEU A 19 27.552 16.207 18.373 1.00 0.00 H new ATOM 0 HD11 LEU A 19 29.138 14.598 17.259 1.00 0.00 H new ATOM 0 HD12 LEU A 19 29.194 14.450 19.031 1.00 0.00 H new ATOM 0 HD13 LEU A 19 28.303 13.249 18.066 1.00 0.00 H new ATOM 0 HD21 LEU A 19 27.114 15.276 16.114 1.00 0.00 H new ATOM 0 HD22 LEU A 19 26.226 13.924 16.855 1.00 0.00 H new ATOM 0 HD23 LEU A 19 25.608 15.585 17.009 1.00 0.00 H new ATOM 293 N GLN A 20 24.769 14.958 22.184 1.00 0.00 N ATOM 294 CA GLN A 20 23.911 14.404 23.234 1.00 0.00 C ATOM 295 C GLN A 20 22.682 15.281 23.541 1.00 0.00 C ATOM 296 O GLN A 20 21.657 14.750 23.971 1.00 0.00 O ATOM 297 CB GLN A 20 24.747 14.157 24.509 1.00 0.00 C ATOM 298 CG GLN A 20 25.658 12.930 24.357 1.00 0.00 C ATOM 299 CD GLN A 20 26.667 12.813 25.496 1.00 0.00 C ATOM 300 OE1 GLN A 20 26.660 11.884 26.288 1.00 0.00 O ATOM 301 NE2 GLN A 20 27.595 13.738 25.592 1.00 0.00 N ATOM 0 H GLN A 20 25.675 15.279 22.524 1.00 0.00 H new ATOM 0 HA GLN A 20 23.515 13.458 22.864 1.00 0.00 H new ATOM 0 HB2 GLN A 20 25.353 15.037 24.724 1.00 0.00 H new ATOM 0 HB3 GLN A 20 24.081 14.014 25.360 1.00 0.00 H new ATOM 0 HG2 GLN A 20 25.047 12.028 24.322 1.00 0.00 H new ATOM 0 HG3 GLN A 20 26.190 12.991 23.408 1.00 0.00 H new ATOM 0 HE21 GLN A 20 27.608 14.518 24.934 1.00 0.00 H new ATOM 0 HE22 GLN A 20 28.302 13.677 26.324 1.00 0.00 H new ATOM 310 N THR A 21 22.739 16.601 23.312 1.00 0.00 N ATOM 311 CA THR A 21 21.601 17.511 23.538 1.00 0.00 C ATOM 312 C THR A 21 20.621 17.555 22.365 1.00 0.00 C ATOM 313 O THR A 21 19.416 17.646 22.610 1.00 0.00 O ATOM 314 CB THR A 21 22.028 18.965 23.877 1.00 0.00 C ATOM 315 OG1 THR A 21 22.942 19.523 22.950 1.00 0.00 O ATOM 316 CG2 THR A 21 22.653 19.064 25.266 1.00 0.00 C ATOM 0 H THR A 21 23.575 17.071 22.965 1.00 0.00 H new ATOM 0 HA THR A 21 21.100 17.081 24.405 1.00 0.00 H new ATOM 0 HB THR A 21 21.099 19.534 23.833 1.00 0.00 H new ATOM 0 HG1 THR A 21 23.155 18.859 22.261 1.00 0.00 H new ATOM 0 HG21 THR A 21 22.938 20.097 25.464 1.00 0.00 H new ATOM 0 HG22 THR A 21 21.931 18.737 26.014 1.00 0.00 H new ATOM 0 HG23 THR A 21 23.537 18.429 25.313 1.00 0.00 H new ATOM 324 N TYR A 22 21.090 17.425 21.113 1.00 0.00 N ATOM 325 CA TYR A 22 20.272 17.481 19.883 1.00 0.00 C ATOM 326 C TYR A 22 18.968 16.648 19.915 1.00 0.00 C ATOM 327 O TYR A 22 17.915 17.203 19.587 1.00 0.00 O ATOM 328 CB TYR A 22 21.145 17.216 18.640 1.00 0.00 C ATOM 329 CG TYR A 22 20.565 17.713 17.318 1.00 0.00 C ATOM 330 CD1 TYR A 22 20.267 19.083 17.150 1.00 0.00 C ATOM 331 CD2 TYR A 22 20.380 16.825 16.238 1.00 0.00 C ATOM 332 CE1 TYR A 22 19.787 19.563 15.914 1.00 0.00 C ATOM 333 CE2 TYR A 22 19.906 17.306 15.001 1.00 0.00 C ATOM 334 CZ TYR A 22 19.607 18.675 14.832 1.00 0.00 C ATOM 335 OH TYR A 22 19.171 19.131 13.623 1.00 0.00 O ATOM 0 H TYR A 22 22.080 17.273 20.919 1.00 0.00 H new ATOM 0 HA TYR A 22 19.894 18.501 19.819 1.00 0.00 H new ATOM 0 HB2 TYR A 22 22.116 17.687 18.791 1.00 0.00 H new ATOM 0 HB3 TYR A 22 21.319 16.143 18.561 1.00 0.00 H new ATOM 0 HD1 TYR A 22 20.408 19.768 17.973 1.00 0.00 H new ATOM 0 HD2 TYR A 22 20.602 15.775 16.359 1.00 0.00 H new ATOM 0 HE1 TYR A 22 19.557 20.611 15.795 1.00 0.00 H new ATOM 0 HE2 TYR A 22 19.771 16.622 14.176 1.00 0.00 H new ATOM 0 HH TYR A 22 19.106 18.382 12.995 1.00 0.00 H new ATOM 345 N PRO A 23 18.945 15.374 20.375 1.00 0.00 N ATOM 346 CA PRO A 23 17.723 14.564 20.491 1.00 0.00 C ATOM 347 C PRO A 23 16.603 15.159 21.363 1.00 0.00 C ATOM 348 O PRO A 23 15.477 14.668 21.307 1.00 0.00 O ATOM 349 CB PRO A 23 18.172 13.221 21.077 1.00 0.00 C ATOM 350 CG PRO A 23 19.641 13.118 20.685 1.00 0.00 C ATOM 351 CD PRO A 23 20.093 14.574 20.769 1.00 0.00 C ATOM 0 HA PRO A 23 17.272 14.495 19.501 1.00 0.00 H new ATOM 0 HB2 PRO A 23 18.045 13.196 22.159 1.00 0.00 H new ATOM 0 HB3 PRO A 23 17.591 12.394 20.669 1.00 0.00 H new ATOM 0 HG2 PRO A 23 20.201 12.477 21.365 1.00 0.00 H new ATOM 0 HG3 PRO A 23 19.768 12.708 19.683 1.00 0.00 H new ATOM 0 HD2 PRO A 23 20.415 14.825 21.780 1.00 0.00 H new ATOM 0 HD3 PRO A 23 20.941 14.758 20.110 1.00 0.00 H new ATOM 359 N ARG A 24 16.873 16.203 22.170 1.00 0.00 N ATOM 360 CA ARG A 24 15.879 16.855 23.058 1.00 0.00 C ATOM 361 C ARG A 24 15.781 18.376 22.872 1.00 0.00 C ATOM 362 O ARG A 24 14.667 18.896 22.908 1.00 0.00 O ATOM 363 CB ARG A 24 16.129 16.439 24.505 1.00 0.00 C ATOM 364 CG ARG A 24 14.872 16.615 25.370 1.00 0.00 C ATOM 365 CD ARG A 24 15.029 15.974 26.757 1.00 0.00 C ATOM 366 NE ARG A 24 13.735 15.942 27.468 1.00 0.00 N ATOM 367 CZ ARG A 24 13.298 15.045 28.340 1.00 0.00 C ATOM 368 NH1 ARG A 24 13.987 13.987 28.679 1.00 0.00 N ATOM 369 NH2 ARG A 24 12.120 15.195 28.871 1.00 0.00 N ATOM 0 H ARG A 24 17.799 16.626 22.228 1.00 0.00 H new ATOM 0 HA ARG A 24 14.892 16.498 22.765 1.00 0.00 H new ATOM 0 HB2 ARG A 24 16.449 15.397 24.535 1.00 0.00 H new ATOM 0 HB3 ARG A 24 16.943 17.034 24.920 1.00 0.00 H new ATOM 0 HG2 ARG A 24 14.658 17.678 25.485 1.00 0.00 H new ATOM 0 HG3 ARG A 24 14.017 16.170 24.861 1.00 0.00 H new ATOM 0 HD2 ARG A 24 15.417 14.961 26.653 1.00 0.00 H new ATOM 0 HD3 ARG A 24 15.757 16.536 27.342 1.00 0.00 H new ATOM 0 HE ARG A 24 13.095 16.709 27.261 1.00 0.00 H new ATOM 0 HH11 ARG A 24 14.906 13.823 28.267 1.00 0.00 H new ATOM 0 HH12 ARG A 24 13.606 13.326 29.356 1.00 0.00 H new ATOM 0 HH21 ARG A 24 11.543 15.997 28.615 1.00 0.00 H new ATOM 0 HH22 ARG A 24 11.773 14.511 29.543 1.00 0.00 H new ATOM 383 N THR A 25 16.888 19.083 22.635 1.00 0.00 N ATOM 384 CA THR A 25 16.918 20.539 22.403 1.00 0.00 C ATOM 385 C THR A 25 17.919 20.927 21.302 1.00 0.00 C ATOM 386 O THR A 25 18.853 20.185 21.026 1.00 0.00 O ATOM 387 CB THR A 25 17.211 21.299 23.696 1.00 0.00 C ATOM 388 OG1 THR A 25 17.049 22.674 23.450 1.00 0.00 O ATOM 389 CG2 THR A 25 18.608 21.059 24.280 1.00 0.00 C ATOM 0 H THR A 25 17.813 18.654 22.597 1.00 0.00 H new ATOM 0 HA THR A 25 15.925 20.826 22.056 1.00 0.00 H new ATOM 0 HB THR A 25 16.509 20.923 24.440 1.00 0.00 H new ATOM 0 HG1 THR A 25 17.232 23.177 24.271 1.00 0.00 H new ATOM 0 HG21 THR A 25 18.724 21.639 25.195 1.00 0.00 H new ATOM 0 HG22 THR A 25 18.732 19.999 24.504 1.00 0.00 H new ATOM 0 HG23 THR A 25 19.363 21.368 23.557 1.00 0.00 H new ATOM 397 N ASN A 26 17.745 22.100 20.682 1.00 0.00 N ATOM 398 CA ASN A 26 18.565 22.581 19.558 1.00 0.00 C ATOM 399 C ASN A 26 19.151 24.000 19.721 1.00 0.00 C ATOM 400 O ASN A 26 20.156 24.314 19.083 1.00 0.00 O ATOM 401 CB ASN A 26 17.775 22.447 18.253 1.00 0.00 C ATOM 402 CG ASN A 26 16.434 23.172 18.272 1.00 0.00 C ATOM 403 OD1 ASN A 26 16.298 24.301 18.731 1.00 0.00 O ATOM 404 ND2 ASN A 26 15.388 22.517 17.821 1.00 0.00 N ATOM 0 H ASN A 26 17.014 22.758 20.952 1.00 0.00 H new ATOM 0 HA ASN A 26 19.446 21.939 19.536 1.00 0.00 H new ATOM 0 HB2 ASN A 26 18.377 22.837 17.432 1.00 0.00 H new ATOM 0 HB3 ASN A 26 17.604 21.390 18.049 1.00 0.00 H new ATOM 0 HD21 ASN A 26 14.464 22.948 17.853 1.00 0.00 H new ATOM 0 HD22 ASN A 26 15.500 21.578 17.439 1.00 0.00 H new ATOM 411 N THR A 27 18.560 24.858 20.559 1.00 0.00 N ATOM 412 CA THR A 27 18.977 26.257 20.766 1.00 0.00 C ATOM 413 C THR A 27 18.910 26.678 22.243 1.00 0.00 C ATOM 414 O THR A 27 18.412 25.941 23.096 1.00 0.00 O ATOM 415 CB THR A 27 18.170 27.208 19.860 1.00 0.00 C ATOM 416 OG1 THR A 27 16.791 26.894 19.850 1.00 0.00 O ATOM 417 CG2 THR A 27 18.648 27.180 18.405 1.00 0.00 C ATOM 0 H THR A 27 17.756 24.596 21.129 1.00 0.00 H new ATOM 0 HA THR A 27 20.026 26.329 20.479 1.00 0.00 H new ATOM 0 HB THR A 27 18.331 28.198 20.286 1.00 0.00 H new ATOM 0 HG1 THR A 27 16.656 26.025 19.417 1.00 0.00 H new ATOM 0 HG21 THR A 27 18.046 27.867 17.811 1.00 0.00 H new ATOM 0 HG22 THR A 27 19.694 27.482 18.360 1.00 0.00 H new ATOM 0 HG23 THR A 27 18.544 26.170 18.007 1.00 0.00 H new ATOM 425 N GLY A 28 19.438 27.862 22.559 1.00 0.00 N ATOM 426 CA GLY A 28 19.439 28.410 23.914 1.00 0.00 C ATOM 427 C GLY A 28 20.184 29.742 23.971 1.00 0.00 C ATOM 428 O GLY A 28 19.563 30.793 24.071 1.00 0.00 O ATOM 0 H GLY A 28 19.881 28.473 21.873 1.00 0.00 H new ATOM 0 HA2 GLY A 28 18.413 28.550 24.253 1.00 0.00 H new ATOM 0 HA3 GLY A 28 19.906 27.700 24.596 1.00 0.00 H new ATOM 432 N SER A 29 21.517 29.720 23.956 1.00 0.00 N ATOM 433 CA SER A 29 22.360 30.926 24.086 1.00 0.00 C ATOM 434 C SER A 29 23.741 30.657 23.483 1.00 0.00 C ATOM 435 O SER A 29 24.387 29.675 23.840 1.00 0.00 O ATOM 436 CB SER A 29 22.514 31.367 25.546 1.00 0.00 C ATOM 437 OG SER A 29 21.306 31.946 26.000 1.00 0.00 O ATOM 0 H SER A 29 22.055 28.859 23.853 1.00 0.00 H new ATOM 0 HA SER A 29 21.865 31.734 23.547 1.00 0.00 H new ATOM 0 HB2 SER A 29 22.775 30.511 26.169 1.00 0.00 H new ATOM 0 HB3 SER A 29 23.329 32.086 25.635 1.00 0.00 H new ATOM 0 HG SER A 29 20.590 31.755 25.359 1.00 0.00 H new ATOM 443 N GLY A 30 24.189 31.524 22.570 1.00 0.00 N ATOM 444 CA GLY A 30 25.465 31.399 21.864 1.00 0.00 C ATOM 445 C GLY A 30 26.062 32.757 21.478 1.00 0.00 C ATOM 446 O GLY A 30 26.655 33.430 22.317 1.00 0.00 O ATOM 0 H GLY A 30 23.660 32.352 22.296 1.00 0.00 H new ATOM 0 HA2 GLY A 30 26.173 30.861 22.494 1.00 0.00 H new ATOM 0 HA3 GLY A 30 25.321 30.801 20.964 1.00 0.00 H new ATOM 450 N THR A 31 25.922 33.159 20.212 1.00 0.00 N ATOM 451 CA THR A 31 26.399 34.452 19.683 1.00 0.00 C ATOM 452 C THR A 31 25.547 34.852 18.464 1.00 0.00 C ATOM 453 O THR A 31 25.071 33.948 17.775 1.00 0.00 O ATOM 454 CB THR A 31 27.898 34.350 19.331 1.00 0.00 C ATOM 455 OG1 THR A 31 28.436 35.610 19.011 1.00 0.00 O ATOM 456 CG2 THR A 31 28.225 33.398 18.178 1.00 0.00 C ATOM 0 H THR A 31 25.464 32.585 19.505 1.00 0.00 H new ATOM 0 HA THR A 31 26.290 35.231 20.438 1.00 0.00 H new ATOM 0 HB THR A 31 28.349 33.942 20.235 1.00 0.00 H new ATOM 0 HG1 THR A 31 29.387 35.514 18.794 1.00 0.00 H new ATOM 0 HG21 THR A 31 29.301 33.393 18.004 1.00 0.00 H new ATOM 0 HG22 THR A 31 27.894 32.391 18.432 1.00 0.00 H new ATOM 0 HG23 THR A 31 27.713 33.731 17.275 1.00 0.00 H new ATOM 464 N PRO A 32 25.308 36.149 18.171 1.00 0.00 N ATOM 465 CA PRO A 32 24.462 36.578 17.046 1.00 0.00 C ATOM 466 C PRO A 32 24.868 35.972 15.681 1.00 0.00 C ATOM 467 O PRO A 32 24.023 35.407 14.990 1.00 0.00 O ATOM 468 CB PRO A 32 24.518 38.113 17.032 1.00 0.00 C ATOM 469 CG PRO A 32 24.836 38.452 18.487 1.00 0.00 C ATOM 470 CD PRO A 32 25.759 37.314 18.919 1.00 0.00 C ATOM 0 HA PRO A 32 23.446 36.210 17.193 1.00 0.00 H new ATOM 0 HB2 PRO A 32 25.286 38.484 16.353 1.00 0.00 H new ATOM 0 HB3 PRO A 32 23.572 38.550 16.712 1.00 0.00 H new ATOM 0 HG2 PRO A 32 25.325 39.422 18.576 1.00 0.00 H new ATOM 0 HG3 PRO A 32 23.934 38.492 19.097 1.00 0.00 H new ATOM 0 HD2 PRO A 32 26.800 37.546 18.696 1.00 0.00 H new ATOM 0 HD3 PRO A 32 25.694 37.141 19.993 1.00 0.00 H new HETATM 478 N NH2 A 33 26.144 36.059 15.291 1.00 0.00 N TER 481 NH2 A 33