USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=11 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= 0.991 K(o=2.2,f=-1.9) USER MOD Set 1.2: A 27 THR OG1 : rot -67:sc= 1.21 USER MOD Set 2.1: A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 14 GLN : amide:sc= 0 X(o=0,f=-0.21) USER MOD Set 3.1: A 3 ASN : amide:sc= 0.993 K(o=1.9,f=0.92) USER MOD Set 3.2: A 5 SER OG : rot 180:sc= 0 USER MOD Set 3.3: A 6 THR OG1 : rot 180:sc= 0.857 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 70:sc= 1.21 USER MOD Single : A 17 HIS : no HD1:sc= -0.0122 X(o=-0.012,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 147:sc= 1.26 (180deg=0.385) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 THR OG1 : rot -80:sc= 1.21 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 45.640 29.200 25.956 1.00 0.00 N ATOM 2 CA CYS A 1 45.747 27.741 25.978 1.00 0.00 C ATOM 3 C CYS A 1 47.179 27.370 26.362 1.00 0.00 C ATOM 4 O CYS A 1 48.087 27.688 25.604 1.00 0.00 O ATOM 5 CB CYS A 1 45.391 27.129 24.604 1.00 0.00 C ATOM 6 SG CYS A 1 45.818 25.403 24.412 1.00 0.00 S ATOM 0 H1 CYS A 1 44.671 29.473 25.696 1.00 0.00 H new ATOM 0 H2 CYS A 1 45.866 29.579 26.898 1.00 0.00 H new ATOM 0 H3 CYS A 1 46.307 29.587 25.258 1.00 0.00 H new ATOM 0 HA CYS A 1 45.041 27.341 26.706 1.00 0.00 H new ATOM 0 HB2 CYS A 1 44.320 27.243 24.439 1.00 0.00 H new ATOM 0 HB3 CYS A 1 45.896 27.701 23.826 1.00 0.00 H new ATOM 11 N SER A 2 47.402 26.720 27.509 1.00 0.00 N ATOM 12 CA SER A 2 48.762 26.328 27.951 1.00 0.00 C ATOM 13 C SER A 2 49.238 24.933 27.499 1.00 0.00 C ATOM 14 O SER A 2 50.429 24.773 27.231 1.00 0.00 O ATOM 15 CB SER A 2 48.863 26.408 29.470 1.00 0.00 C ATOM 16 OG SER A 2 48.583 27.741 29.883 1.00 0.00 O ATOM 0 H SER A 2 46.661 26.450 28.156 1.00 0.00 H new ATOM 0 HA SER A 2 49.421 27.043 27.458 1.00 0.00 H new ATOM 0 HB2 SER A 2 48.159 25.715 29.931 1.00 0.00 H new ATOM 0 HB3 SER A 2 49.860 26.114 29.797 1.00 0.00 H new ATOM 0 HG SER A 2 48.644 27.801 30.859 1.00 0.00 H new ATOM 22 N ASN A 3 48.333 23.945 27.402 1.00 0.00 N ATOM 23 CA ASN A 3 48.624 22.591 26.939 1.00 0.00 C ATOM 24 C ASN A 3 47.630 22.212 25.820 1.00 0.00 C ATOM 25 O ASN A 3 46.481 21.868 26.096 1.00 0.00 O ATOM 26 CB ASN A 3 48.618 21.590 28.114 1.00 0.00 C ATOM 27 CG ASN A 3 49.094 20.226 27.644 1.00 0.00 C ATOM 28 OD1 ASN A 3 50.182 20.087 27.114 1.00 0.00 O ATOM 29 ND2 ASN A 3 48.290 19.202 27.746 1.00 0.00 N ATOM 0 H ASN A 3 47.353 24.077 27.652 1.00 0.00 H new ATOM 0 HA ASN A 3 49.629 22.552 26.519 1.00 0.00 H new ATOM 0 HB2 ASN A 3 49.264 21.953 28.914 1.00 0.00 H new ATOM 0 HB3 ASN A 3 47.613 21.510 28.528 1.00 0.00 H new ATOM 0 HD21 ASN A 3 48.574 18.292 27.383 1.00 0.00 H new ATOM 0 HD22 ASN A 3 47.378 19.312 28.189 1.00 0.00 H new ATOM 36 N LEU A 4 48.093 22.317 24.580 1.00 0.00 N ATOM 37 CA LEU A 4 47.348 22.080 23.337 1.00 0.00 C ATOM 38 C LEU A 4 46.352 20.911 23.348 1.00 0.00 C ATOM 39 O LEU A 4 45.170 21.138 23.121 1.00 0.00 O ATOM 40 CB LEU A 4 48.350 21.995 22.164 1.00 0.00 C ATOM 41 CG LEU A 4 47.911 22.786 20.905 1.00 0.00 C ATOM 42 CD1 LEU A 4 47.996 24.303 21.131 1.00 0.00 C ATOM 43 CD2 LEU A 4 48.824 22.443 19.728 1.00 0.00 C ATOM 0 H LEU A 4 49.060 22.587 24.398 1.00 0.00 H new ATOM 0 HA LEU A 4 46.685 22.936 23.214 1.00 0.00 H new ATOM 0 HB2 LEU A 4 49.318 22.370 22.498 1.00 0.00 H new ATOM 0 HB3 LEU A 4 48.490 20.948 21.893 1.00 0.00 H new ATOM 0 HG LEU A 4 46.878 22.507 20.696 1.00 0.00 H new ATOM 0 HD11 LEU A 4 47.681 24.824 20.227 1.00 0.00 H new ATOM 0 HD12 LEU A 4 47.344 24.585 21.958 1.00 0.00 H new ATOM 0 HD13 LEU A 4 49.024 24.578 21.369 1.00 0.00 H new ATOM 0 HD21 LEU A 4 48.509 23.003 18.848 1.00 0.00 H new ATOM 0 HD22 LEU A 4 49.852 22.706 19.976 1.00 0.00 H new ATOM 0 HD23 LEU A 4 48.763 21.375 19.520 1.00 0.00 H new ATOM 55 N SER A 5 46.791 19.693 23.678 1.00 0.00 N ATOM 56 CA SER A 5 45.912 18.501 23.703 1.00 0.00 C ATOM 57 C SER A 5 44.715 18.678 24.637 1.00 0.00 C ATOM 58 O SER A 5 43.586 18.389 24.250 1.00 0.00 O ATOM 59 CB SER A 5 46.695 17.226 24.056 1.00 0.00 C ATOM 60 OG SER A 5 47.327 17.317 25.318 1.00 0.00 O ATOM 0 H SER A 5 47.758 19.497 23.935 1.00 0.00 H new ATOM 0 HA SER A 5 45.520 18.389 22.692 1.00 0.00 H new ATOM 0 HB2 SER A 5 46.017 16.373 24.052 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.446 17.039 23.288 1.00 0.00 H new ATOM 0 HG SER A 5 47.811 16.485 25.502 1.00 0.00 H new ATOM 66 N THR A 6 44.923 19.198 25.852 1.00 0.00 N ATOM 67 CA THR A 6 43.851 19.485 26.823 1.00 0.00 C ATOM 68 C THR A 6 42.842 20.506 26.242 1.00 0.00 C ATOM 69 O THR A 6 41.634 20.342 26.436 1.00 0.00 O ATOM 70 CB THR A 6 44.431 20.013 28.162 1.00 0.00 C ATOM 71 OG1 THR A 6 45.565 19.266 28.563 1.00 0.00 O ATOM 72 CG2 THR A 6 43.422 19.953 29.309 1.00 0.00 C ATOM 0 H THR A 6 45.853 19.436 26.197 1.00 0.00 H new ATOM 0 HA THR A 6 43.329 18.549 27.022 1.00 0.00 H new ATOM 0 HB THR A 6 44.698 21.052 27.967 1.00 0.00 H new ATOM 0 HG1 THR A 6 45.909 19.623 29.408 1.00 0.00 H new ATOM 0 HG21 THR A 6 43.883 20.335 30.220 1.00 0.00 H new ATOM 0 HG22 THR A 6 42.552 20.561 29.060 1.00 0.00 H new ATOM 0 HG23 THR A 6 43.110 18.920 29.466 1.00 0.00 H new ATOM 80 N CYS A 7 43.330 21.543 25.538 1.00 0.00 N ATOM 81 CA CYS A 7 42.478 22.559 24.915 1.00 0.00 C ATOM 82 C CYS A 7 41.608 21.912 23.824 1.00 0.00 C ATOM 83 O CYS A 7 40.393 22.162 23.817 1.00 0.00 O ATOM 84 CB CYS A 7 43.350 23.694 24.389 1.00 0.00 C ATOM 85 SG CYS A 7 44.480 24.425 25.600 1.00 0.00 S ATOM 0 H CYS A 7 44.327 21.696 25.388 1.00 0.00 H new ATOM 0 HA CYS A 7 41.794 22.989 25.647 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.936 23.321 23.549 1.00 0.00 H new ATOM 0 HB3 CYS A 7 42.701 24.479 24.002 1.00 0.00 H new ATOM 90 N VAL A 8 42.197 21.146 22.883 1.00 0.00 N ATOM 91 CA VAL A 8 41.437 20.486 21.813 1.00 0.00 C ATOM 92 C VAL A 8 40.419 19.508 22.398 1.00 0.00 C ATOM 93 O VAL A 8 39.256 19.521 21.994 1.00 0.00 O ATOM 94 CB VAL A 8 42.318 19.820 20.748 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.472 19.271 19.590 1.00 0.00 C ATOM 96 CG2 VAL A 8 43.319 20.806 20.141 1.00 0.00 C ATOM 0 H VAL A 8 43.201 20.972 22.847 1.00 0.00 H new ATOM 0 HA VAL A 8 40.900 21.275 21.286 1.00 0.00 H new ATOM 0 HB VAL A 8 42.845 19.014 21.259 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.125 18.805 18.852 1.00 0.00 H new ATOM 0 HG12 VAL A 8 40.769 18.530 19.972 1.00 0.00 H new ATOM 0 HG13 VAL A 8 40.921 20.087 19.123 1.00 0.00 H new ATOM 0 HG21 VAL A 8 43.924 20.295 19.392 1.00 0.00 H new ATOM 0 HG22 VAL A 8 42.780 21.630 19.673 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.967 21.196 20.926 1.00 0.00 H new ATOM 106 N LEU A 9 40.796 18.709 23.401 1.00 0.00 N ATOM 107 CA LEU A 9 39.882 17.795 24.083 1.00 0.00 C ATOM 108 C LEU A 9 38.746 18.576 24.761 1.00 0.00 C ATOM 109 O LEU A 9 37.632 18.080 24.842 1.00 0.00 O ATOM 110 CB LEU A 9 40.670 16.900 25.097 1.00 0.00 C ATOM 111 CG LEU A 9 41.460 15.768 24.396 1.00 0.00 C ATOM 112 CD1 LEU A 9 42.439 15.137 25.386 1.00 0.00 C ATOM 113 CD2 LEU A 9 40.536 14.673 23.873 1.00 0.00 C ATOM 0 H LEU A 9 41.749 18.680 23.763 1.00 0.00 H new ATOM 0 HA LEU A 9 39.423 17.132 23.349 1.00 0.00 H new ATOM 0 HB2 LEU A 9 41.360 17.522 25.666 1.00 0.00 H new ATOM 0 HB3 LEU A 9 39.972 16.464 25.811 1.00 0.00 H new ATOM 0 HG LEU A 9 41.989 16.213 23.553 1.00 0.00 H new ATOM 0 HD11 LEU A 9 42.994 14.340 24.891 1.00 0.00 H new ATOM 0 HD12 LEU A 9 43.135 15.896 25.744 1.00 0.00 H new ATOM 0 HD13 LEU A 9 41.887 14.724 26.230 1.00 0.00 H new ATOM 0 HD21 LEU A 9 41.129 13.898 23.388 1.00 0.00 H new ATOM 0 HD22 LEU A 9 39.980 14.238 24.704 1.00 0.00 H new ATOM 0 HD23 LEU A 9 39.838 15.099 23.153 1.00 0.00 H new ATOM 125 N GLY A 10 38.990 19.802 25.223 1.00 0.00 N ATOM 126 CA GLY A 10 37.978 20.674 25.826 1.00 0.00 C ATOM 127 C GLY A 10 36.937 21.019 24.759 1.00 0.00 C ATOM 128 O GLY A 10 35.723 20.906 24.998 1.00 0.00 O ATOM 0 H GLY A 10 39.916 20.227 25.188 1.00 0.00 H new ATOM 0 HA2 GLY A 10 37.503 20.175 26.671 1.00 0.00 H new ATOM 0 HA3 GLY A 10 38.441 21.582 26.211 1.00 0.00 H new ATOM 132 N LYS A 11 37.378 21.402 23.565 1.00 0.00 N ATOM 133 CA LYS A 11 36.484 21.707 22.426 1.00 0.00 C ATOM 134 C LYS A 11 35.747 20.440 22.008 1.00 0.00 C ATOM 135 O LYS A 11 34.544 20.477 21.756 1.00 0.00 O ATOM 136 CB LYS A 11 37.241 22.373 21.243 1.00 0.00 C ATOM 137 CG LYS A 11 37.853 23.736 21.566 1.00 0.00 C ATOM 138 CD LYS A 11 36.825 24.745 22.108 1.00 0.00 C ATOM 139 CE LYS A 11 37.376 26.179 22.150 1.00 0.00 C ATOM 140 NZ LYS A 11 36.421 27.097 22.811 1.00 0.00 N ATOM 0 H LYS A 11 38.368 21.514 23.347 1.00 0.00 H new ATOM 0 HA LYS A 11 35.748 22.444 22.748 1.00 0.00 H new ATOM 0 HB2 LYS A 11 38.034 21.702 20.913 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.552 22.488 20.406 1.00 0.00 H new ATOM 0 HG2 LYS A 11 38.648 23.606 22.300 1.00 0.00 H new ATOM 0 HG3 LYS A 11 38.314 24.143 20.666 1.00 0.00 H new ATOM 0 HD2 LYS A 11 35.932 24.720 21.484 1.00 0.00 H new ATOM 0 HD3 LYS A 11 36.521 24.446 23.111 1.00 0.00 H new ATOM 0 HE2 LYS A 11 38.326 26.191 22.684 1.00 0.00 H new ATOM 0 HE3 LYS A 11 37.576 26.525 21.136 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 36.817 28.058 22.826 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 35.523 27.101 22.286 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 36.251 26.778 23.786 1.00 0.00 H new ATOM 154 N LEU A 12 36.424 19.275 21.970 1.00 0.00 N ATOM 155 CA LEU A 12 35.803 17.994 21.632 1.00 0.00 C ATOM 156 C LEU A 12 34.717 17.661 22.662 1.00 0.00 C ATOM 157 O LEU A 12 33.667 17.118 22.319 1.00 0.00 O ATOM 158 CB LEU A 12 36.879 16.895 21.522 1.00 0.00 C ATOM 159 CG LEU A 12 36.347 15.562 20.988 1.00 0.00 C ATOM 160 CD1 LEU A 12 35.827 15.662 19.555 1.00 0.00 C ATOM 161 CD2 LEU A 12 37.473 14.532 21.001 1.00 0.00 C ATOM 0 H LEU A 12 37.421 19.204 22.175 1.00 0.00 H new ATOM 0 HA LEU A 12 35.318 18.058 20.658 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.678 17.245 20.868 1.00 0.00 H new ATOM 0 HB3 LEU A 12 37.321 16.732 22.505 1.00 0.00 H new ATOM 0 HG LEU A 12 35.518 15.272 21.634 1.00 0.00 H new ATOM 0 HD11 LEU A 12 35.463 14.687 19.231 1.00 0.00 H new ATOM 0 HD12 LEU A 12 35.013 16.385 19.513 1.00 0.00 H new ATOM 0 HD13 LEU A 12 36.634 15.985 18.897 1.00 0.00 H new ATOM 0 HD21 LEU A 12 37.100 13.581 20.622 1.00 0.00 H new ATOM 0 HD22 LEU A 12 38.291 14.879 20.369 1.00 0.00 H new ATOM 0 HD23 LEU A 12 37.833 14.400 22.021 1.00 0.00 H new ATOM 173 N SER A 13 34.910 18.010 23.934 1.00 0.00 N ATOM 174 CA SER A 13 33.904 17.807 25.016 1.00 0.00 C ATOM 175 C SER A 13 32.666 18.643 24.712 1.00 0.00 C ATOM 176 O SER A 13 31.562 18.184 24.964 1.00 0.00 O ATOM 177 CB SER A 13 34.487 18.162 26.400 1.00 0.00 C ATOM 178 OG SER A 13 35.676 17.441 26.671 1.00 0.00 O ATOM 0 H SER A 13 35.772 18.447 24.261 1.00 0.00 H new ATOM 0 HA SER A 13 33.627 16.753 25.048 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.692 19.232 26.444 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.748 17.947 27.172 1.00 0.00 H new ATOM 0 HG SER A 13 36.397 17.770 26.094 1.00 0.00 H new ATOM 184 N GLN A 14 32.825 19.857 24.154 1.00 0.00 N ATOM 185 CA GLN A 14 31.719 20.712 23.758 1.00 0.00 C ATOM 186 C GLN A 14 30.974 20.047 22.580 1.00 0.00 C ATOM 187 O GLN A 14 29.726 20.050 22.623 1.00 0.00 O ATOM 188 CB GLN A 14 32.258 22.158 23.462 1.00 0.00 C ATOM 189 CG GLN A 14 32.789 22.845 24.751 1.00 0.00 C ATOM 190 CD GLN A 14 33.721 24.056 24.541 1.00 0.00 C ATOM 191 OE1 GLN A 14 33.919 24.602 23.454 1.00 0.00 O ATOM 192 NE2 GLN A 14 34.341 24.479 25.619 1.00 0.00 N ATOM 0 H GLN A 14 33.741 20.266 23.968 1.00 0.00 H new ATOM 0 HA GLN A 14 30.987 20.828 24.557 1.00 0.00 H new ATOM 0 HB2 GLN A 14 33.056 22.105 22.722 1.00 0.00 H new ATOM 0 HB3 GLN A 14 31.461 22.762 23.029 1.00 0.00 H new ATOM 0 HG2 GLN A 14 31.934 23.169 25.344 1.00 0.00 H new ATOM 0 HG3 GLN A 14 33.322 22.100 25.342 1.00 0.00 H new ATOM 0 HE21 GLN A 14 34.173 24.023 26.516 1.00 0.00 H new ATOM 0 HE22 GLN A 14 34.990 25.263 25.559 1.00 0.00 H new ATOM 201 N GLU A 15 31.646 19.418 21.647 1.00 0.00 N ATOM 202 CA GLU A 15 31.018 18.700 20.537 1.00 0.00 C ATOM 203 C GLU A 15 30.228 17.482 21.064 1.00 0.00 C ATOM 204 O GLU A 15 29.132 17.194 20.601 1.00 0.00 O ATOM 205 CB GLU A 15 32.050 18.250 19.466 1.00 0.00 C ATOM 206 CG GLU A 15 32.722 19.437 18.729 1.00 0.00 C ATOM 207 CD GLU A 15 31.700 20.390 18.104 1.00 0.00 C ATOM 208 OE1 GLU A 15 30.777 19.923 17.399 1.00 0.00 O ATOM 209 OE2 GLU A 15 31.785 21.606 18.366 1.00 0.00 O ATOM 0 H GLU A 15 32.665 19.383 21.627 1.00 0.00 H new ATOM 0 HA GLU A 15 30.331 19.394 20.052 1.00 0.00 H new ATOM 0 HB2 GLU A 15 32.820 17.645 19.944 1.00 0.00 H new ATOM 0 HB3 GLU A 15 31.552 17.613 18.736 1.00 0.00 H new ATOM 0 HG2 GLU A 15 33.348 19.989 19.430 1.00 0.00 H new ATOM 0 HG3 GLU A 15 33.380 19.052 17.950 1.00 0.00 H new ATOM 216 N LEU A 16 30.775 16.753 22.045 1.00 0.00 N ATOM 217 CA LEU A 16 30.104 15.574 22.656 1.00 0.00 C ATOM 218 C LEU A 16 28.844 16.064 23.374 1.00 0.00 C ATOM 219 O LEU A 16 27.785 15.476 23.144 1.00 0.00 O ATOM 220 CB LEU A 16 31.076 14.866 23.615 1.00 0.00 C ATOM 221 CG LEU A 16 32.177 14.036 22.928 1.00 0.00 C ATOM 222 CD1 LEU A 16 33.266 13.651 23.943 1.00 0.00 C ATOM 223 CD2 LEU A 16 31.640 12.735 22.317 1.00 0.00 C ATOM 0 H LEU A 16 31.692 16.954 22.444 1.00 0.00 H new ATOM 0 HA LEU A 16 29.815 14.848 21.897 1.00 0.00 H new ATOM 0 HB2 LEU A 16 31.549 15.616 24.249 1.00 0.00 H new ATOM 0 HB3 LEU A 16 30.503 14.210 24.271 1.00 0.00 H new ATOM 0 HG LEU A 16 32.578 14.665 22.133 1.00 0.00 H new ATOM 0 HD11 LEU A 16 34.038 13.065 23.444 1.00 0.00 H new ATOM 0 HD12 LEU A 16 33.710 14.555 24.361 1.00 0.00 H new ATOM 0 HD13 LEU A 16 32.823 13.060 24.745 1.00 0.00 H new ATOM 0 HD21 LEU A 16 32.458 12.190 21.846 1.00 0.00 H new ATOM 0 HD22 LEU A 16 31.198 12.120 23.101 1.00 0.00 H new ATOM 0 HD23 LEU A 16 30.882 12.970 21.569 1.00 0.00 H new ATOM 235 N HIS A 17 28.919 17.169 24.075 1.00 0.00 N ATOM 236 CA HIS A 17 27.803 17.798 24.758 1.00 0.00 C ATOM 237 C HIS A 17 26.685 18.162 23.703 1.00 0.00 C ATOM 238 O HIS A 17 25.481 18.015 24.039 1.00 0.00 O ATOM 239 CB HIS A 17 28.269 18.976 25.578 1.00 0.00 C ATOM 240 CG HIS A 17 27.216 19.451 26.564 1.00 0.00 C ATOM 241 ND1 HIS A 17 26.522 20.668 26.512 1.00 0.00 N ATOM 242 CD2 HIS A 17 26.774 18.776 27.669 1.00 0.00 C ATOM 243 CE1 HIS A 17 25.698 20.701 27.583 1.00 0.00 C ATOM 244 NE2 HIS A 17 25.835 19.580 28.302 1.00 0.00 N ATOM 0 H HIS A 17 29.794 17.680 24.193 1.00 0.00 H new ATOM 0 HA HIS A 17 27.359 17.104 25.472 1.00 0.00 H new ATOM 0 HB2 HIS A 17 29.173 18.702 26.121 1.00 0.00 H new ATOM 0 HB3 HIS A 17 28.534 19.797 24.911 1.00 0.00 H new ATOM 0 HD2 HIS A 17 27.096 17.797 27.990 1.00 0.00 H new ATOM 0 HE1 HIS A 17 25.027 21.513 27.823 1.00 0.00 H new ATOM 0 HE2 HIS A 17 25.337 19.356 29.164 1.00 0.00 H new ATOM 252 N LYS A 18 27.045 18.628 22.488 1.00 0.00 N ATOM 253 CA LYS A 18 26.053 18.953 21.435 1.00 0.00 C ATOM 254 C LYS A 18 25.336 17.659 21.120 1.00 0.00 C ATOM 255 O LYS A 18 24.121 17.655 21.093 1.00 0.00 O ATOM 256 CB LYS A 18 26.722 19.527 20.190 1.00 0.00 C ATOM 257 CG LYS A 18 27.240 20.970 20.300 1.00 0.00 C ATOM 258 CD LYS A 18 28.009 21.286 19.022 1.00 0.00 C ATOM 259 CE LYS A 18 28.628 22.674 19.069 1.00 0.00 C ATOM 260 NZ LYS A 18 29.488 22.868 17.878 1.00 0.00 N ATOM 0 H LYS A 18 28.013 18.788 22.210 1.00 0.00 H new ATOM 0 HA LYS A 18 25.358 19.719 21.780 1.00 0.00 H new ATOM 0 HB2 LYS A 18 27.559 18.882 19.923 1.00 0.00 H new ATOM 0 HB3 LYS A 18 26.009 19.481 19.366 1.00 0.00 H new ATOM 0 HG2 LYS A 18 26.410 21.665 20.429 1.00 0.00 H new ATOM 0 HG3 LYS A 18 27.886 21.079 21.171 1.00 0.00 H new ATOM 0 HD2 LYS A 18 28.792 20.543 18.875 1.00 0.00 H new ATOM 0 HD3 LYS A 18 27.338 21.215 18.166 1.00 0.00 H new ATOM 0 HE2 LYS A 18 27.846 23.433 19.094 1.00 0.00 H new ATOM 0 HE3 LYS A 18 29.216 22.792 19.979 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 29.459 23.866 17.588 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 30.467 22.603 18.109 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 29.142 22.271 17.099 1.00 0.00 H new ATOM 274 N LEU A 19 26.033 16.545 20.812 1.00 0.00 N ATOM 275 CA LEU A 19 25.385 15.268 20.482 1.00 0.00 C ATOM 276 C LEU A 19 24.448 14.802 21.622 1.00 0.00 C ATOM 277 O LEU A 19 23.345 14.350 21.348 1.00 0.00 O ATOM 278 CB LEU A 19 26.457 14.209 20.166 1.00 0.00 C ATOM 279 CG LEU A 19 27.286 14.456 18.876 1.00 0.00 C ATOM 280 CD1 LEU A 19 28.479 13.493 18.828 1.00 0.00 C ATOM 281 CD2 LEU A 19 26.447 14.242 17.617 1.00 0.00 C ATOM 0 H LEU A 19 27.052 16.510 20.786 1.00 0.00 H new ATOM 0 HA LEU A 19 24.763 15.408 19.598 1.00 0.00 H new ATOM 0 HB2 LEU A 19 27.143 14.149 21.011 1.00 0.00 H new ATOM 0 HB3 LEU A 19 25.969 13.238 20.082 1.00 0.00 H new ATOM 0 HG LEU A 19 27.627 15.491 18.904 1.00 0.00 H new ATOM 0 HD11 LEU A 19 29.055 13.673 17.920 1.00 0.00 H new ATOM 0 HD12 LEU A 19 29.114 13.656 19.699 1.00 0.00 H new ATOM 0 HD13 LEU A 19 28.117 12.465 18.830 1.00 0.00 H new ATOM 0 HD21 LEU A 19 27.061 14.424 16.735 1.00 0.00 H new ATOM 0 HD22 LEU A 19 26.077 13.217 17.596 1.00 0.00 H new ATOM 0 HD23 LEU A 19 25.603 14.932 17.620 1.00 0.00 H new ATOM 293 N GLN A 20 24.865 14.961 22.869 1.00 0.00 N ATOM 294 CA GLN A 20 24.068 14.622 24.057 1.00 0.00 C ATOM 295 C GLN A 20 22.836 15.530 24.271 1.00 0.00 C ATOM 296 O GLN A 20 21.953 15.151 25.036 1.00 0.00 O ATOM 297 CB GLN A 20 24.964 14.711 25.317 1.00 0.00 C ATOM 298 CG GLN A 20 26.052 13.610 25.424 1.00 0.00 C ATOM 299 CD GLN A 20 26.996 13.803 26.620 1.00 0.00 C ATOM 300 OE1 GLN A 20 28.176 14.081 26.470 1.00 0.00 O ATOM 301 NE2 GLN A 20 26.542 13.608 27.837 1.00 0.00 N ATOM 0 H GLN A 20 25.785 15.337 23.097 1.00 0.00 H new ATOM 0 HA GLN A 20 23.695 13.611 23.891 1.00 0.00 H new ATOM 0 HB2 GLN A 20 25.452 15.686 25.330 1.00 0.00 H new ATOM 0 HB3 GLN A 20 24.329 14.661 26.201 1.00 0.00 H new ATOM 0 HG2 GLN A 20 25.568 12.637 25.506 1.00 0.00 H new ATOM 0 HG3 GLN A 20 26.638 13.598 24.505 1.00 0.00 H new ATOM 0 HE21 GLN A 20 25.560 13.375 27.984 1.00 0.00 H new ATOM 0 HE22 GLN A 20 27.172 13.690 28.635 1.00 0.00 H new ATOM 310 N THR A 21 22.743 16.683 23.577 1.00 0.00 N ATOM 311 CA THR A 21 21.627 17.619 23.692 1.00 0.00 C ATOM 312 C THR A 21 20.758 17.796 22.424 1.00 0.00 C ATOM 313 O THR A 21 19.554 18.008 22.565 1.00 0.00 O ATOM 314 CB THR A 21 22.108 19.000 24.171 1.00 0.00 C ATOM 315 OG1 THR A 21 23.209 19.448 23.418 1.00 0.00 O ATOM 316 CG2 THR A 21 22.549 18.996 25.634 1.00 0.00 C ATOM 0 H THR A 21 23.456 16.986 22.914 1.00 0.00 H new ATOM 0 HA THR A 21 20.978 17.151 24.432 1.00 0.00 H new ATOM 0 HB THR A 21 21.249 19.659 24.045 1.00 0.00 H new ATOM 0 HG1 THR A 21 24.026 19.017 23.745 1.00 0.00 H new ATOM 0 HG21 THR A 21 22.878 19.996 25.918 1.00 0.00 H new ATOM 0 HG22 THR A 21 21.712 18.697 26.265 1.00 0.00 H new ATOM 0 HG23 THR A 21 23.372 18.293 25.764 1.00 0.00 H new ATOM 324 N TYR A 22 21.312 17.628 21.222 1.00 0.00 N ATOM 325 CA TYR A 22 20.650 17.795 19.910 1.00 0.00 C ATOM 326 C TYR A 22 19.271 17.106 19.763 1.00 0.00 C ATOM 327 O TYR A 22 18.316 17.790 19.377 1.00 0.00 O ATOM 328 CB TYR A 22 21.632 17.411 18.794 1.00 0.00 C ATOM 329 CG TYR A 22 21.317 17.960 17.414 1.00 0.00 C ATOM 330 CD1 TYR A 22 21.288 19.353 17.199 1.00 0.00 C ATOM 331 CD2 TYR A 22 21.146 17.084 16.322 1.00 0.00 C ATOM 332 CE1 TYR A 22 21.073 19.873 15.907 1.00 0.00 C ATOM 333 CE2 TYR A 22 20.939 17.600 15.029 1.00 0.00 C ATOM 334 CZ TYR A 22 20.896 18.995 14.814 1.00 0.00 C ATOM 335 OH TYR A 22 20.677 19.473 13.559 1.00 0.00 O ATOM 0 H TYR A 22 22.290 17.356 21.123 1.00 0.00 H new ATOM 0 HA TYR A 22 20.393 18.851 19.825 1.00 0.00 H new ATOM 0 HB2 TYR A 22 22.627 17.751 19.080 1.00 0.00 H new ATOM 0 HB3 TYR A 22 21.672 16.324 18.730 1.00 0.00 H new ATOM 0 HD1 TYR A 22 21.432 20.027 18.031 1.00 0.00 H new ATOM 0 HD2 TYR A 22 21.174 16.016 16.478 1.00 0.00 H new ATOM 0 HE1 TYR A 22 21.044 20.941 15.752 1.00 0.00 H new ATOM 0 HE2 TYR A 22 20.812 16.925 14.196 1.00 0.00 H new ATOM 0 HH TYR A 22 20.580 18.723 12.936 1.00 0.00 H new ATOM 345 N PRO A 23 19.064 15.817 20.145 1.00 0.00 N ATOM 346 CA PRO A 23 17.748 15.168 20.057 1.00 0.00 C ATOM 347 C PRO A 23 16.696 15.698 21.053 1.00 0.00 C ATOM 348 O PRO A 23 15.550 15.244 21.044 1.00 0.00 O ATOM 349 CB PRO A 23 18.021 13.663 20.236 1.00 0.00 C ATOM 350 CG PRO A 23 19.268 13.628 21.116 1.00 0.00 C ATOM 351 CD PRO A 23 20.048 14.850 20.623 1.00 0.00 C ATOM 0 HA PRO A 23 17.290 15.393 19.094 1.00 0.00 H new ATOM 0 HB2 PRO A 23 17.181 13.157 20.711 1.00 0.00 H new ATOM 0 HB3 PRO A 23 18.191 13.170 19.279 1.00 0.00 H new ATOM 0 HG2 PRO A 23 19.021 13.703 22.175 1.00 0.00 H new ATOM 0 HG3 PRO A 23 19.833 12.705 20.985 1.00 0.00 H new ATOM 0 HD2 PRO A 23 20.648 15.275 21.427 1.00 0.00 H new ATOM 0 HD3 PRO A 23 20.736 14.572 19.825 1.00 0.00 H new ATOM 359 N ARG A 24 17.066 16.628 21.945 1.00 0.00 N ATOM 360 CA ARG A 24 16.202 17.293 22.934 1.00 0.00 C ATOM 361 C ARG A 24 16.007 18.757 22.519 1.00 0.00 C ATOM 362 O ARG A 24 14.880 19.244 22.472 1.00 0.00 O ATOM 363 CB ARG A 24 16.807 17.134 24.343 1.00 0.00 C ATOM 364 CG ARG A 24 15.826 17.535 25.455 1.00 0.00 C ATOM 365 CD ARG A 24 16.535 17.563 26.816 1.00 0.00 C ATOM 366 NE ARG A 24 15.584 17.777 27.925 1.00 0.00 N ATOM 367 CZ ARG A 24 15.129 16.870 28.784 1.00 0.00 C ATOM 368 NH1 ARG A 24 15.439 15.602 28.707 1.00 0.00 N ATOM 369 NH2 ARG A 24 14.334 17.205 29.763 1.00 0.00 N ATOM 0 H ARG A 24 18.030 16.956 22.000 1.00 0.00 H new ATOM 0 HA ARG A 24 15.215 16.831 22.967 1.00 0.00 H new ATOM 0 HB2 ARG A 24 17.112 16.098 24.489 1.00 0.00 H new ATOM 0 HB3 ARG A 24 17.707 17.745 24.419 1.00 0.00 H new ATOM 0 HG2 ARG A 24 15.404 18.516 25.239 1.00 0.00 H new ATOM 0 HG3 ARG A 24 14.995 16.830 25.486 1.00 0.00 H new ATOM 0 HD2 ARG A 24 17.066 16.623 26.969 1.00 0.00 H new ATOM 0 HD3 ARG A 24 17.283 18.356 26.820 1.00 0.00 H new ATOM 0 HE ARG A 24 15.237 18.728 28.046 1.00 0.00 H new ATOM 0 HH11 ARG A 24 16.055 15.272 27.964 1.00 0.00 H new ATOM 0 HH12 ARG A 24 15.065 14.943 29.390 1.00 0.00 H new ATOM 0 HH21 ARG A 24 14.051 18.178 29.880 1.00 0.00 H new ATOM 0 HH22 ARG A 24 13.996 16.494 30.411 1.00 0.00 H new ATOM 383 N THR A 25 17.110 19.460 22.265 1.00 0.00 N ATOM 384 CA THR A 25 17.174 20.881 21.902 1.00 0.00 C ATOM 385 C THR A 25 18.193 21.088 20.773 1.00 0.00 C ATOM 386 O THR A 25 19.385 20.846 20.949 1.00 0.00 O ATOM 387 CB THR A 25 17.452 21.768 23.128 1.00 0.00 C ATOM 388 OG1 THR A 25 17.435 23.123 22.738 1.00 0.00 O ATOM 389 CG2 THR A 25 18.763 21.515 23.876 1.00 0.00 C ATOM 0 H THR A 25 18.035 19.033 22.309 1.00 0.00 H new ATOM 0 HA THR A 25 16.199 21.193 21.527 1.00 0.00 H new ATOM 0 HB THR A 25 16.658 21.506 23.827 1.00 0.00 H new ATOM 0 HG1 THR A 25 17.610 23.690 23.518 1.00 0.00 H new ATOM 0 HG21 THR A 25 18.840 22.203 24.718 1.00 0.00 H new ATOM 0 HG22 THR A 25 18.780 20.489 24.243 1.00 0.00 H new ATOM 0 HG23 THR A 25 19.604 21.673 23.200 1.00 0.00 H new ATOM 397 N ASN A 26 17.710 21.454 19.580 1.00 0.00 N ATOM 398 CA ASN A 26 18.545 21.718 18.392 1.00 0.00 C ATOM 399 C ASN A 26 18.747 23.223 18.128 1.00 0.00 C ATOM 400 O ASN A 26 19.773 23.630 17.591 1.00 0.00 O ATOM 401 CB ASN A 26 17.949 21.003 17.172 1.00 0.00 C ATOM 402 CG ASN A 26 16.568 21.490 16.771 1.00 0.00 C ATOM 403 OD1 ASN A 26 16.365 22.602 16.314 1.00 0.00 O ATOM 404 ND2 ASN A 26 15.555 20.671 16.933 1.00 0.00 N ATOM 0 H ASN A 26 16.713 21.578 19.405 1.00 0.00 H new ATOM 0 HA ASN A 26 19.540 21.317 18.587 1.00 0.00 H new ATOM 0 HB2 ASN A 26 18.625 21.129 16.326 1.00 0.00 H new ATOM 0 HB3 ASN A 26 17.897 19.935 17.382 1.00 0.00 H new ATOM 0 HD21 ASN A 26 14.613 20.968 16.678 1.00 0.00 H new ATOM 0 HD22 ASN A 26 15.710 19.738 17.314 1.00 0.00 H new ATOM 411 N THR A 27 17.789 24.051 18.548 1.00 0.00 N ATOM 412 CA THR A 27 17.749 25.517 18.391 1.00 0.00 C ATOM 413 C THR A 27 16.995 26.108 19.603 1.00 0.00 C ATOM 414 O THR A 27 16.308 25.398 20.337 1.00 0.00 O ATOM 415 CB THR A 27 17.061 25.983 17.116 1.00 0.00 C ATOM 416 OG1 THR A 27 15.893 25.273 16.871 1.00 0.00 O ATOM 417 CG2 THR A 27 17.960 25.801 15.894 1.00 0.00 C ATOM 0 H THR A 27 16.966 23.700 19.038 1.00 0.00 H new ATOM 0 HA THR A 27 18.781 25.862 18.331 1.00 0.00 H new ATOM 0 HB THR A 27 16.836 27.038 17.272 1.00 0.00 H new ATOM 0 HG1 THR A 27 16.114 24.341 16.663 1.00 0.00 H new ATOM 0 HG21 THR A 27 17.436 26.144 15.002 1.00 0.00 H new ATOM 0 HG22 THR A 27 18.873 26.382 16.024 1.00 0.00 H new ATOM 0 HG23 THR A 27 18.213 24.747 15.783 1.00 0.00 H new ATOM 425 N GLY A 28 17.173 27.412 19.871 1.00 0.00 N ATOM 426 CA GLY A 28 16.601 28.130 21.018 1.00 0.00 C ATOM 427 C GLY A 28 17.621 29.062 21.637 1.00 0.00 C ATOM 428 O GLY A 28 17.628 30.247 21.307 1.00 0.00 O ATOM 0 H GLY A 28 17.739 28.015 19.273 1.00 0.00 H new ATOM 0 HA2 GLY A 28 15.729 28.700 20.697 1.00 0.00 H new ATOM 0 HA3 GLY A 28 16.256 27.415 21.765 1.00 0.00 H new ATOM 432 N SER A 29 18.524 28.534 22.469 1.00 0.00 N ATOM 433 CA SER A 29 19.609 29.284 23.087 1.00 0.00 C ATOM 434 C SER A 29 20.510 29.906 21.981 1.00 0.00 C ATOM 435 O SER A 29 20.687 29.342 20.890 1.00 0.00 O ATOM 436 CB SER A 29 20.439 28.397 24.019 1.00 0.00 C ATOM 437 OG SER A 29 19.635 27.919 25.057 1.00 0.00 O ATOM 0 H SER A 29 18.516 27.549 22.734 1.00 0.00 H new ATOM 0 HA SER A 29 19.177 30.082 23.691 1.00 0.00 H new ATOM 0 HB2 SER A 29 20.862 27.562 23.460 1.00 0.00 H new ATOM 0 HB3 SER A 29 21.276 28.964 24.426 1.00 0.00 H new ATOM 0 HG SER A 29 20.170 27.351 25.650 1.00 0.00 H new ATOM 443 N GLY A 30 21.217 31.007 22.295 1.00 0.00 N ATOM 444 CA GLY A 30 22.149 31.680 21.376 1.00 0.00 C ATOM 445 C GLY A 30 22.160 33.195 21.581 1.00 0.00 C ATOM 446 O GLY A 30 21.686 33.707 22.602 1.00 0.00 O ATOM 0 H GLY A 30 21.155 31.459 23.207 1.00 0.00 H new ATOM 0 HA2 GLY A 30 23.154 31.286 21.526 1.00 0.00 H new ATOM 0 HA3 GLY A 30 21.869 31.455 20.347 1.00 0.00 H new ATOM 450 N THR A 31 22.713 33.917 20.611 1.00 0.00 N ATOM 451 CA THR A 31 22.794 35.410 20.609 1.00 0.00 C ATOM 452 C THR A 31 21.715 35.885 19.656 1.00 0.00 C ATOM 453 O THR A 31 21.788 35.568 18.468 1.00 0.00 O ATOM 454 CB THR A 31 24.209 35.890 20.302 1.00 0.00 C ATOM 455 OG1 THR A 31 24.248 37.300 20.363 1.00 0.00 O ATOM 456 CG2 THR A 31 24.799 35.488 18.951 1.00 0.00 C ATOM 0 H THR A 31 23.130 33.493 19.782 1.00 0.00 H new ATOM 0 HA THR A 31 22.603 35.848 21.589 1.00 0.00 H new ATOM 0 HB THR A 31 24.816 35.392 21.058 1.00 0.00 H new ATOM 0 HG1 THR A 31 25.157 37.611 20.168 1.00 0.00 H new ATOM 0 HG21 THR A 31 25.807 35.893 18.859 1.00 0.00 H new ATOM 0 HG22 THR A 31 24.836 34.401 18.879 1.00 0.00 H new ATOM 0 HG23 THR A 31 24.175 35.883 18.149 1.00 0.00 H new ATOM 464 N PRO A 32 20.711 36.697 20.096 1.00 0.00 N ATOM 465 CA PRO A 32 19.641 37.256 19.230 1.00 0.00 C ATOM 466 C PRO A 32 20.040 37.869 17.884 1.00 0.00 C ATOM 467 O PRO A 32 19.215 37.867 16.968 1.00 0.00 O ATOM 468 CB PRO A 32 18.847 38.239 20.119 1.00 0.00 C ATOM 469 CG PRO A 32 19.111 37.719 21.526 1.00 0.00 C ATOM 470 CD PRO A 32 20.531 37.172 21.466 1.00 0.00 C ATOM 0 HA PRO A 32 19.046 36.415 18.874 1.00 0.00 H new ATOM 0 HB2 PRO A 32 19.194 39.265 19.996 1.00 0.00 H new ATOM 0 HB3 PRO A 32 17.784 38.232 19.879 1.00 0.00 H new ATOM 0 HG2 PRO A 32 19.022 38.514 22.267 1.00 0.00 H new ATOM 0 HG3 PRO A 32 18.397 36.943 21.804 1.00 0.00 H new ATOM 0 HD2 PRO A 32 21.259 37.945 21.712 1.00 0.00 H new ATOM 0 HD3 PRO A 32 20.670 36.363 22.183 1.00 0.00 H new HETATM 478 N NH2 A 33 21.262 38.434 17.735 1.00 0.00 N TER 481 NH2 A 33