USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 241 hydrogens (2 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 26 ASN : amide:sc= 0.82 K(o=1.8,f=-2.5!) USER MOD Set 1.2: A 27 THR OG1 : rot -64:sc= 0.991 USER MOD Set 2.1: A 3 ASN : amide:sc= 1.17 X(o=2.3,f=2.1) USER MOD Set 2.2: A 5 SER OG : rot 180:sc= 0.49 USER MOD Set 2.3: A 6 THR OG1 : rot 180:sc= 0.648 USER MOD Single : A 1 CYS N :NH3+ 143:sc= 0.0246 (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 62:sc= 1.19 USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=-0.08) USER MOD Single : A 18 LYS NZ :NH3+ 138:sc= 1.18 (180deg=-0.214) USER MOD Single : A 20 GLN : amide:sc= 0 K(o=0,f=-0.75) USER MOD Single : A 21 THR OG1 : rot -72:sc= 0.93 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 19:sc= 0.666 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 42.364 29.621 26.165 1.00 0.00 N ATOM 2 CA CYS A 1 43.194 28.416 25.877 1.00 0.00 C ATOM 3 C CYS A 1 44.608 28.638 26.406 1.00 0.00 C ATOM 4 O CYS A 1 45.152 29.712 26.180 1.00 0.00 O ATOM 5 CB CYS A 1 43.213 28.064 24.387 1.00 0.00 C ATOM 6 SG CYS A 1 44.361 26.724 23.950 1.00 0.00 S ATOM 0 H1 CYS A 1 41.712 29.791 25.372 1.00 0.00 H new ATOM 0 H2 CYS A 1 41.817 29.466 27.036 1.00 0.00 H new ATOM 0 H3 CYS A 1 42.983 30.448 26.288 1.00 0.00 H new ATOM 0 HA CYS A 1 42.744 27.564 26.387 1.00 0.00 H new ATOM 0 HB2 CYS A 1 42.207 27.779 24.080 1.00 0.00 H new ATOM 0 HB3 CYS A 1 43.480 28.955 23.818 1.00 0.00 H new ATOM 11 N SER A 2 45.183 27.643 27.097 1.00 0.00 N ATOM 12 CA SER A 2 46.568 27.652 27.602 1.00 0.00 C ATOM 13 C SER A 2 47.308 26.388 27.166 1.00 0.00 C ATOM 14 O SER A 2 48.055 26.435 26.187 1.00 0.00 O ATOM 15 CB SER A 2 46.623 27.861 29.139 1.00 0.00 C ATOM 16 OG SER A 2 46.096 29.124 29.486 1.00 0.00 O ATOM 0 H SER A 2 44.684 26.784 27.328 1.00 0.00 H new ATOM 0 HA SER A 2 47.081 28.506 27.159 1.00 0.00 H new ATOM 0 HB2 SER A 2 46.058 27.075 29.639 1.00 0.00 H new ATOM 0 HB3 SER A 2 47.653 27.783 29.486 1.00 0.00 H new ATOM 0 HG SER A 2 46.136 29.239 30.458 1.00 0.00 H new ATOM 22 N ASN A 3 47.102 25.231 27.824 1.00 0.00 N ATOM 23 CA ASN A 3 47.722 23.986 27.412 1.00 0.00 C ATOM 24 C ASN A 3 47.003 23.427 26.182 1.00 0.00 C ATOM 25 O ASN A 3 45.862 22.971 26.280 1.00 0.00 O ATOM 26 CB ASN A 3 47.727 22.946 28.563 1.00 0.00 C ATOM 27 CG ASN A 3 48.254 21.618 28.045 1.00 0.00 C ATOM 28 OD1 ASN A 3 49.185 21.558 27.260 1.00 0.00 O ATOM 29 ND2 ASN A 3 47.608 20.521 28.347 1.00 0.00 N ATOM 0 H ASN A 3 46.505 25.147 28.647 1.00 0.00 H new ATOM 0 HA ASN A 3 48.761 24.192 27.154 1.00 0.00 H new ATOM 0 HB2 ASN A 3 48.349 23.300 29.385 1.00 0.00 H new ATOM 0 HB3 ASN A 3 46.719 22.820 28.958 1.00 0.00 H new ATOM 0 HD21 ASN A 3 47.886 19.634 27.928 1.00 0.00 H new ATOM 0 HD22 ASN A 3 46.827 20.553 29.002 1.00 0.00 H new ATOM 36 N LEU A 4 47.668 23.442 25.025 1.00 0.00 N ATOM 37 CA LEU A 4 47.137 23.006 23.728 1.00 0.00 C ATOM 38 C LEU A 4 46.436 21.614 23.739 1.00 0.00 C ATOM 39 O LEU A 4 45.330 21.527 23.210 1.00 0.00 O ATOM 40 CB LEU A 4 48.259 23.054 22.672 1.00 0.00 C ATOM 41 CG LEU A 4 47.719 23.250 21.243 1.00 0.00 C ATOM 42 CD1 LEU A 4 47.314 24.709 20.988 1.00 0.00 C ATOM 43 CD2 LEU A 4 48.792 22.888 20.214 1.00 0.00 C ATOM 0 H LEU A 4 48.631 23.772 24.962 1.00 0.00 H new ATOM 0 HA LEU A 4 46.343 23.707 23.473 1.00 0.00 H new ATOM 0 HB2 LEU A 4 48.944 23.867 22.912 1.00 0.00 H new ATOM 0 HB3 LEU A 4 48.834 22.129 22.716 1.00 0.00 H new ATOM 0 HG LEU A 4 46.848 22.602 21.144 1.00 0.00 H new ATOM 0 HD11 LEU A 4 46.938 24.810 19.970 1.00 0.00 H new ATOM 0 HD12 LEU A 4 46.535 24.999 21.693 1.00 0.00 H new ATOM 0 HD13 LEU A 4 48.181 25.356 21.120 1.00 0.00 H new ATOM 0 HD21 LEU A 4 48.395 23.032 19.209 1.00 0.00 H new ATOM 0 HD22 LEU A 4 49.663 23.528 20.356 1.00 0.00 H new ATOM 0 HD23 LEU A 4 49.083 21.846 20.344 1.00 0.00 H new ATOM 55 N SER A 5 47.016 20.582 24.365 1.00 0.00 N ATOM 56 CA SER A 5 46.349 19.269 24.450 1.00 0.00 C ATOM 57 C SER A 5 45.008 19.345 25.190 1.00 0.00 C ATOM 58 O SER A 5 44.018 18.801 24.694 1.00 0.00 O ATOM 59 CB SER A 5 47.267 18.178 25.020 1.00 0.00 C ATOM 60 OG SER A 5 47.790 18.499 26.291 1.00 0.00 O ATOM 0 H SER A 5 47.931 20.624 24.814 1.00 0.00 H new ATOM 0 HA SER A 5 46.123 18.974 23.425 1.00 0.00 H new ATOM 0 HB2 SER A 5 46.710 17.243 25.089 1.00 0.00 H new ATOM 0 HB3 SER A 5 48.091 18.008 24.328 1.00 0.00 H new ATOM 0 HG SER A 5 48.364 17.768 26.603 1.00 0.00 H new ATOM 66 N THR A 6 44.951 20.051 26.329 1.00 0.00 N ATOM 67 CA THR A 6 43.698 20.235 27.082 1.00 0.00 C ATOM 68 C THR A 6 42.713 21.045 26.238 1.00 0.00 C ATOM 69 O THR A 6 41.523 20.756 26.279 1.00 0.00 O ATOM 70 CB THR A 6 43.919 20.911 28.443 1.00 0.00 C ATOM 71 OG1 THR A 6 44.928 20.235 29.159 1.00 0.00 O ATOM 72 CG2 THR A 6 42.673 20.870 29.326 1.00 0.00 C ATOM 0 H THR A 6 45.760 20.506 26.751 1.00 0.00 H new ATOM 0 HA THR A 6 43.288 19.246 27.289 1.00 0.00 H new ATOM 0 HB THR A 6 44.185 21.945 28.225 1.00 0.00 H new ATOM 0 HG1 THR A 6 45.064 20.673 30.025 1.00 0.00 H new ATOM 0 HG21 THR A 6 42.884 21.361 30.276 1.00 0.00 H new ATOM 0 HG22 THR A 6 41.854 21.386 28.824 1.00 0.00 H new ATOM 0 HG23 THR A 6 42.390 19.833 29.509 1.00 0.00 H new ATOM 80 N CYS A 7 43.167 22.026 25.442 1.00 0.00 N ATOM 81 CA CYS A 7 42.282 22.801 24.559 1.00 0.00 C ATOM 82 C CYS A 7 41.630 21.881 23.506 1.00 0.00 C ATOM 83 O CYS A 7 40.437 22.024 23.241 1.00 0.00 O ATOM 84 CB CYS A 7 43.025 23.980 23.916 1.00 0.00 C ATOM 85 SG CYS A 7 43.774 25.139 25.092 1.00 0.00 S ATOM 0 H CYS A 7 44.148 22.302 25.392 1.00 0.00 H new ATOM 0 HA CYS A 7 41.482 23.229 25.163 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.807 23.587 23.266 1.00 0.00 H new ATOM 0 HB3 CYS A 7 42.328 24.528 23.281 1.00 0.00 H new ATOM 90 N VAL A 8 42.380 20.935 22.912 1.00 0.00 N ATOM 91 CA VAL A 8 41.824 19.963 21.934 1.00 0.00 C ATOM 92 C VAL A 8 40.803 19.072 22.654 1.00 0.00 C ATOM 93 O VAL A 8 39.713 18.872 22.112 1.00 0.00 O ATOM 94 CB VAL A 8 42.936 19.128 21.267 1.00 0.00 C ATOM 95 CG1 VAL A 8 42.369 18.018 20.373 1.00 0.00 C ATOM 96 CG2 VAL A 8 43.818 20.015 20.377 1.00 0.00 C ATOM 0 H VAL A 8 43.378 20.817 23.089 1.00 0.00 H new ATOM 0 HA VAL A 8 41.327 20.505 21.130 1.00 0.00 H new ATOM 0 HB VAL A 8 43.511 18.687 22.081 1.00 0.00 H new ATOM 0 HG11 VAL A 8 43.189 17.457 19.925 1.00 0.00 H new ATOM 0 HG12 VAL A 8 41.755 17.346 20.972 1.00 0.00 H new ATOM 0 HG13 VAL A 8 41.760 18.461 19.585 1.00 0.00 H new ATOM 0 HG21 VAL A 8 44.596 19.408 19.915 1.00 0.00 H new ATOM 0 HG22 VAL A 8 43.206 20.473 19.600 1.00 0.00 H new ATOM 0 HG23 VAL A 8 44.278 20.795 20.983 1.00 0.00 H new ATOM 106 N LEU A 9 41.114 18.578 23.857 1.00 0.00 N ATOM 107 CA LEU A 9 40.191 17.774 24.666 1.00 0.00 C ATOM 108 C LEU A 9 38.935 18.607 25.016 1.00 0.00 C ATOM 109 O LEU A 9 37.823 18.085 25.058 1.00 0.00 O ATOM 110 CB LEU A 9 40.931 17.251 25.907 1.00 0.00 C ATOM 111 CG LEU A 9 40.198 16.142 26.684 1.00 0.00 C ATOM 112 CD1 LEU A 9 40.037 14.870 25.850 1.00 0.00 C ATOM 113 CD2 LEU A 9 41.009 15.806 27.928 1.00 0.00 C ATOM 0 H LEU A 9 42.021 18.726 24.300 1.00 0.00 H new ATOM 0 HA LEU A 9 39.843 16.907 24.105 1.00 0.00 H new ATOM 0 HB2 LEU A 9 41.906 16.873 25.598 1.00 0.00 H new ATOM 0 HB3 LEU A 9 41.113 18.087 26.582 1.00 0.00 H new ATOM 0 HG LEU A 9 39.204 16.508 26.940 1.00 0.00 H new ATOM 0 HD11 LEU A 9 39.515 14.114 26.437 1.00 0.00 H new ATOM 0 HD12 LEU A 9 39.461 15.094 24.952 1.00 0.00 H new ATOM 0 HD13 LEU A 9 41.020 14.494 25.566 1.00 0.00 H new ATOM 0 HD21 LEU A 9 40.504 15.021 28.491 1.00 0.00 H new ATOM 0 HD22 LEU A 9 42.000 15.461 27.634 1.00 0.00 H new ATOM 0 HD23 LEU A 9 41.105 16.695 28.551 1.00 0.00 H new ATOM 125 N GLY A 10 39.088 19.932 25.161 1.00 0.00 N ATOM 126 CA GLY A 10 38.036 20.911 25.427 1.00 0.00 C ATOM 127 C GLY A 10 37.126 21.012 24.208 1.00 0.00 C ATOM 128 O GLY A 10 35.912 20.897 24.346 1.00 0.00 O ATOM 0 H GLY A 10 40.007 20.370 25.091 1.00 0.00 H new ATOM 0 HA2 GLY A 10 37.459 20.614 26.303 1.00 0.00 H new ATOM 0 HA3 GLY A 10 38.475 21.883 25.649 1.00 0.00 H new ATOM 132 N LYS A 11 37.682 21.136 22.991 1.00 0.00 N ATOM 133 CA LYS A 11 36.913 21.182 21.727 1.00 0.00 C ATOM 134 C LYS A 11 36.091 19.884 21.616 1.00 0.00 C ATOM 135 O LYS A 11 34.899 19.956 21.332 1.00 0.00 O ATOM 136 CB LYS A 11 37.837 21.350 20.504 1.00 0.00 C ATOM 137 CG LYS A 11 38.574 22.697 20.428 1.00 0.00 C ATOM 138 CD LYS A 11 37.761 23.839 19.788 1.00 0.00 C ATOM 139 CE LYS A 11 38.667 25.076 19.642 1.00 0.00 C ATOM 140 NZ LYS A 11 38.023 26.185 18.904 1.00 0.00 N ATOM 0 H LYS A 11 38.690 21.208 22.851 1.00 0.00 H new ATOM 0 HA LYS A 11 36.251 22.048 21.740 1.00 0.00 H new ATOM 0 HB2 LYS A 11 38.576 20.549 20.513 1.00 0.00 H new ATOM 0 HB3 LYS A 11 37.243 21.226 19.599 1.00 0.00 H new ATOM 0 HG2 LYS A 11 38.863 22.995 21.436 1.00 0.00 H new ATOM 0 HG3 LYS A 11 39.494 22.561 19.860 1.00 0.00 H new ATOM 0 HD2 LYS A 11 37.383 23.532 18.813 1.00 0.00 H new ATOM 0 HD3 LYS A 11 36.895 24.077 20.405 1.00 0.00 H new ATOM 0 HE2 LYS A 11 38.955 25.426 20.633 1.00 0.00 H new ATOM 0 HE3 LYS A 11 39.583 24.789 19.126 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 38.682 26.987 18.839 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 37.771 25.865 17.947 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 37.163 26.483 19.407 1.00 0.00 H new ATOM 154 N LEU A 12 36.686 18.712 21.894 1.00 0.00 N ATOM 155 CA LEU A 12 35.977 17.429 21.894 1.00 0.00 C ATOM 156 C LEU A 12 34.865 17.407 22.961 1.00 0.00 C ATOM 157 O LEU A 12 33.808 16.831 22.749 1.00 0.00 O ATOM 158 CB LEU A 12 36.991 16.278 22.059 1.00 0.00 C ATOM 159 CG LEU A 12 37.917 16.087 20.839 1.00 0.00 C ATOM 160 CD1 LEU A 12 39.078 15.156 21.191 1.00 0.00 C ATOM 161 CD2 LEU A 12 37.179 15.488 19.640 1.00 0.00 C ATOM 0 H LEU A 12 37.676 18.631 22.125 1.00 0.00 H new ATOM 0 HA LEU A 12 35.475 17.291 20.937 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.602 16.468 22.942 1.00 0.00 H new ATOM 0 HB3 LEU A 12 36.448 15.350 22.241 1.00 0.00 H new ATOM 0 HG LEU A 12 38.282 17.078 20.571 1.00 0.00 H new ATOM 0 HD11 LEU A 12 39.722 15.032 20.320 1.00 0.00 H new ATOM 0 HD12 LEU A 12 39.654 15.587 22.010 1.00 0.00 H new ATOM 0 HD13 LEU A 12 38.687 14.185 21.494 1.00 0.00 H new ATOM 0 HD21 LEU A 12 37.872 15.373 18.807 1.00 0.00 H new ATOM 0 HD22 LEU A 12 36.773 14.514 19.912 1.00 0.00 H new ATOM 0 HD23 LEU A 12 36.365 16.150 19.346 1.00 0.00 H new ATOM 173 N SER A 13 35.071 18.099 24.096 1.00 0.00 N ATOM 174 CA SER A 13 34.073 18.211 25.154 1.00 0.00 C ATOM 175 C SER A 13 32.914 19.101 24.680 1.00 0.00 C ATOM 176 O SER A 13 31.766 18.807 24.999 1.00 0.00 O ATOM 177 CB SER A 13 34.683 18.778 26.454 1.00 0.00 C ATOM 178 OG SER A 13 35.751 17.954 26.891 1.00 0.00 O ATOM 0 H SER A 13 35.939 18.595 24.298 1.00 0.00 H new ATOM 0 HA SER A 13 33.700 17.211 25.375 1.00 0.00 H new ATOM 0 HB2 SER A 13 35.043 19.793 26.284 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.918 18.837 27.228 1.00 0.00 H new ATOM 0 HG SER A 13 36.458 17.947 26.212 1.00 0.00 H new ATOM 184 N GLN A 14 33.175 20.117 23.843 1.00 0.00 N ATOM 185 CA GLN A 14 32.150 20.986 23.217 1.00 0.00 C ATOM 186 C GLN A 14 31.310 20.137 22.259 1.00 0.00 C ATOM 187 O GLN A 14 30.094 20.288 22.245 1.00 0.00 O ATOM 188 CB GLN A 14 32.763 22.209 22.508 1.00 0.00 C ATOM 189 CG GLN A 14 33.451 23.206 23.442 1.00 0.00 C ATOM 190 CD GLN A 14 34.037 24.397 22.677 1.00 0.00 C ATOM 191 OE1 GLN A 14 35.246 24.560 22.542 1.00 0.00 O ATOM 192 NE2 GLN A 14 33.212 25.294 22.173 1.00 0.00 N ATOM 0 H GLN A 14 34.126 20.368 23.572 1.00 0.00 H new ATOM 0 HA GLN A 14 31.512 21.396 24.000 1.00 0.00 H new ATOM 0 HB2 GLN A 14 33.488 21.861 21.772 1.00 0.00 H new ATOM 0 HB3 GLN A 14 31.976 22.727 21.960 1.00 0.00 H new ATOM 0 HG2 GLN A 14 32.734 23.566 24.180 1.00 0.00 H new ATOM 0 HG3 GLN A 14 34.246 22.700 23.990 1.00 0.00 H new ATOM 0 HE21 GLN A 14 32.204 25.175 22.276 1.00 0.00 H new ATOM 0 HE22 GLN A 14 33.582 26.107 21.680 1.00 0.00 H new ATOM 201 N GLU A 15 31.943 19.234 21.490 1.00 0.00 N ATOM 202 CA GLU A 15 31.270 18.346 20.536 1.00 0.00 C ATOM 203 C GLU A 15 30.255 17.466 21.324 1.00 0.00 C ATOM 204 O GLU A 15 29.075 17.409 20.976 1.00 0.00 O ATOM 205 CB GLU A 15 32.258 17.465 19.750 1.00 0.00 C ATOM 206 CG GLU A 15 33.171 18.210 18.754 1.00 0.00 C ATOM 207 CD GLU A 15 32.400 18.862 17.608 1.00 0.00 C ATOM 208 OE1 GLU A 15 31.545 18.202 16.986 1.00 0.00 O ATOM 209 OE2 GLU A 15 32.588 20.070 17.352 1.00 0.00 O ATOM 0 H GLU A 15 32.954 19.101 21.517 1.00 0.00 H new ATOM 0 HA GLU A 15 30.755 18.957 19.795 1.00 0.00 H new ATOM 0 HB2 GLU A 15 32.887 16.932 20.463 1.00 0.00 H new ATOM 0 HB3 GLU A 15 31.690 16.714 19.202 1.00 0.00 H new ATOM 0 HG2 GLU A 15 33.733 18.976 19.288 1.00 0.00 H new ATOM 0 HG3 GLU A 15 33.898 17.510 18.343 1.00 0.00 H new ATOM 216 N LEU A 16 30.714 16.871 22.429 1.00 0.00 N ATOM 217 CA LEU A 16 29.880 16.047 23.306 1.00 0.00 C ATOM 218 C LEU A 16 28.728 16.907 23.896 1.00 0.00 C ATOM 219 O LEU A 16 27.577 16.475 23.889 1.00 0.00 O ATOM 220 CB LEU A 16 30.724 15.429 24.420 1.00 0.00 C ATOM 221 CG LEU A 16 31.643 14.298 23.936 1.00 0.00 C ATOM 222 CD1 LEU A 16 32.675 13.963 25.015 1.00 0.00 C ATOM 223 CD2 LEU A 16 30.862 13.017 23.627 1.00 0.00 C ATOM 0 H LEU A 16 31.682 16.949 22.741 1.00 0.00 H new ATOM 0 HA LEU A 16 29.445 15.234 22.724 1.00 0.00 H new ATOM 0 HB2 LEU A 16 31.331 16.208 24.880 1.00 0.00 H new ATOM 0 HB3 LEU A 16 30.062 15.042 25.195 1.00 0.00 H new ATOM 0 HG LEU A 16 32.126 14.653 23.025 1.00 0.00 H new ATOM 0 HD11 LEU A 16 33.322 13.160 24.663 1.00 0.00 H new ATOM 0 HD12 LEU A 16 33.277 14.846 25.230 1.00 0.00 H new ATOM 0 HD13 LEU A 16 32.162 13.644 25.922 1.00 0.00 H new ATOM 0 HD21 LEU A 16 31.551 12.244 23.288 1.00 0.00 H new ATOM 0 HD22 LEU A 16 30.349 12.677 24.527 1.00 0.00 H new ATOM 0 HD23 LEU A 16 30.129 13.217 22.846 1.00 0.00 H new ATOM 235 N HIS A 17 29.002 18.149 24.342 1.00 0.00 N ATOM 236 CA HIS A 17 27.957 19.040 24.896 1.00 0.00 C ATOM 237 C HIS A 17 26.863 19.394 23.855 1.00 0.00 C ATOM 238 O HIS A 17 25.675 19.368 24.215 1.00 0.00 O ATOM 239 CB HIS A 17 28.574 20.301 25.535 1.00 0.00 C ATOM 240 CG HIS A 17 27.766 20.719 26.716 1.00 0.00 C ATOM 241 ND1 HIS A 17 27.715 20.056 27.916 1.00 0.00 N ATOM 242 CD2 HIS A 17 26.934 21.799 26.815 1.00 0.00 C ATOM 243 CE1 HIS A 17 26.875 20.724 28.733 1.00 0.00 C ATOM 244 NE2 HIS A 17 26.359 21.794 28.103 1.00 0.00 N ATOM 0 H HIS A 17 29.936 18.560 24.330 1.00 0.00 H new ATOM 0 HA HIS A 17 27.455 18.483 25.687 1.00 0.00 H new ATOM 0 HB2 HIS A 17 29.601 20.100 25.839 1.00 0.00 H new ATOM 0 HB3 HIS A 17 28.611 21.109 24.804 1.00 0.00 H new ATOM 0 HD2 HIS A 17 26.749 22.529 26.041 1.00 0.00 H new ATOM 0 HE1 HIS A 17 26.649 20.440 29.750 1.00 0.00 H new ATOM 0 HE2 HIS A 17 25.689 22.465 28.479 1.00 0.00 H new ATOM 252 N LYS A 18 27.218 19.681 22.586 1.00 0.00 N ATOM 253 CA LYS A 18 26.201 19.941 21.550 1.00 0.00 C ATOM 254 C LYS A 18 25.359 18.668 21.300 1.00 0.00 C ATOM 255 O LYS A 18 24.141 18.771 21.155 1.00 0.00 O ATOM 256 CB LYS A 18 26.729 20.684 20.305 1.00 0.00 C ATOM 257 CG LYS A 18 27.801 19.962 19.503 1.00 0.00 C ATOM 258 CD LYS A 18 28.248 20.781 18.279 1.00 0.00 C ATOM 259 CE LYS A 18 29.480 20.092 17.683 1.00 0.00 C ATOM 260 NZ LYS A 18 30.085 20.762 16.509 1.00 0.00 N ATOM 0 H LYS A 18 28.183 19.738 22.259 1.00 0.00 H new ATOM 0 HA LYS A 18 25.501 20.684 21.932 1.00 0.00 H new ATOM 0 HB2 LYS A 18 25.886 20.890 19.645 1.00 0.00 H new ATOM 0 HB3 LYS A 18 27.128 21.647 20.623 1.00 0.00 H new ATOM 0 HG2 LYS A 18 28.662 19.764 20.142 1.00 0.00 H new ATOM 0 HG3 LYS A 18 27.420 18.995 19.174 1.00 0.00 H new ATOM 0 HD2 LYS A 18 27.447 20.836 17.542 1.00 0.00 H new ATOM 0 HD3 LYS A 18 28.485 21.805 18.569 1.00 0.00 H new ATOM 0 HE2 LYS A 18 30.239 20.008 18.461 1.00 0.00 H new ATOM 0 HE3 LYS A 18 29.203 19.077 17.397 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 31.121 20.745 16.596 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 29.802 20.264 15.641 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 29.757 21.748 16.465 1.00 0.00 H new ATOM 274 N LEU A 19 25.980 17.472 21.289 1.00 0.00 N ATOM 275 CA LEU A 19 25.276 16.182 21.121 1.00 0.00 C ATOM 276 C LEU A 19 24.307 15.940 22.293 1.00 0.00 C ATOM 277 O LEU A 19 23.215 15.434 22.080 1.00 0.00 O ATOM 278 CB LEU A 19 26.294 15.032 20.971 1.00 0.00 C ATOM 279 CG LEU A 19 27.080 15.006 19.650 1.00 0.00 C ATOM 280 CD1 LEU A 19 28.147 13.931 19.757 1.00 0.00 C ATOM 281 CD2 LEU A 19 26.176 14.689 18.461 1.00 0.00 C ATOM 0 H LEU A 19 26.989 17.372 21.397 1.00 0.00 H new ATOM 0 HA LEU A 19 24.681 16.218 20.208 1.00 0.00 H new ATOM 0 HB2 LEU A 19 27.005 15.091 21.795 1.00 0.00 H new ATOM 0 HB3 LEU A 19 25.763 14.086 21.076 1.00 0.00 H new ATOM 0 HG LEU A 19 27.519 15.990 19.485 1.00 0.00 H new ATOM 0 HD11 LEU A 19 28.719 13.893 18.830 1.00 0.00 H new ATOM 0 HD12 LEU A 19 28.815 14.163 20.587 1.00 0.00 H new ATOM 0 HD13 LEU A 19 27.674 12.965 19.931 1.00 0.00 H new ATOM 0 HD21 LEU A 19 26.768 14.680 17.546 1.00 0.00 H new ATOM 0 HD22 LEU A 19 25.715 13.712 18.605 1.00 0.00 H new ATOM 0 HD23 LEU A 19 25.399 15.449 18.382 1.00 0.00 H new ATOM 293 N GLN A 20 24.680 16.358 23.517 1.00 0.00 N ATOM 294 CA GLN A 20 23.885 16.169 24.757 1.00 0.00 C ATOM 295 C GLN A 20 22.728 17.166 24.875 1.00 0.00 C ATOM 296 O GLN A 20 21.853 16.996 25.712 1.00 0.00 O ATOM 297 CB GLN A 20 24.815 16.363 25.983 1.00 0.00 C ATOM 298 CG GLN A 20 25.770 15.177 26.234 1.00 0.00 C ATOM 299 CD GLN A 20 26.867 15.486 27.254 1.00 0.00 C ATOM 300 OE1 GLN A 20 27.097 16.614 27.671 1.00 0.00 O ATOM 301 NE2 GLN A 20 27.585 14.485 27.693 1.00 0.00 N ATOM 0 H GLN A 20 25.560 16.847 23.681 1.00 0.00 H new ATOM 0 HA GLN A 20 23.463 15.165 24.721 1.00 0.00 H new ATOM 0 HB2 GLN A 20 25.405 17.268 25.840 1.00 0.00 H new ATOM 0 HB3 GLN A 20 24.202 16.518 26.871 1.00 0.00 H new ATOM 0 HG2 GLN A 20 25.191 14.321 26.582 1.00 0.00 H new ATOM 0 HG3 GLN A 20 26.233 14.887 25.291 1.00 0.00 H new ATOM 0 HE21 GLN A 20 27.404 13.540 27.354 1.00 0.00 H new ATOM 0 HE22 GLN A 20 28.326 14.649 28.374 1.00 0.00 H new ATOM 310 N THR A 21 22.657 18.173 24.018 1.00 0.00 N ATOM 311 CA THR A 21 21.627 19.231 24.016 1.00 0.00 C ATOM 312 C THR A 21 20.680 19.174 22.808 1.00 0.00 C ATOM 313 O THR A 21 19.449 19.167 22.998 1.00 0.00 O ATOM 314 CB THR A 21 22.242 20.645 24.157 1.00 0.00 C ATOM 315 OG1 THR A 21 23.378 20.794 23.344 1.00 0.00 O ATOM 316 CG2 THR A 21 22.706 20.920 25.582 1.00 0.00 C ATOM 0 H THR A 21 23.339 18.291 23.269 1.00 0.00 H new ATOM 0 HA THR A 21 21.019 19.028 24.898 1.00 0.00 H new ATOM 0 HB THR A 21 21.452 21.336 23.864 1.00 0.00 H new ATOM 0 HG1 THR A 21 24.119 20.272 23.718 1.00 0.00 H new ATOM 0 HG21 THR A 21 23.131 21.922 25.639 1.00 0.00 H new ATOM 0 HG22 THR A 21 21.857 20.847 26.262 1.00 0.00 H new ATOM 0 HG23 THR A 21 23.462 20.188 25.866 1.00 0.00 H new ATOM 324 N TYR A 22 21.223 19.023 21.581 1.00 0.00 N ATOM 325 CA TYR A 22 20.476 19.022 20.307 1.00 0.00 C ATOM 326 C TYR A 22 19.181 18.160 20.306 1.00 0.00 C ATOM 327 O TYR A 22 18.149 18.702 19.887 1.00 0.00 O ATOM 328 CB TYR A 22 21.435 18.645 19.160 1.00 0.00 C ATOM 329 CG TYR A 22 21.015 19.073 17.762 1.00 0.00 C ATOM 330 CD1 TYR A 22 20.036 18.356 17.040 1.00 0.00 C ATOM 331 CD2 TYR A 22 21.665 20.164 17.150 1.00 0.00 C ATOM 332 CE1 TYR A 22 19.702 18.735 15.719 1.00 0.00 C ATOM 333 CE2 TYR A 22 21.344 20.536 15.831 1.00 0.00 C ATOM 334 CZ TYR A 22 20.361 19.827 15.110 1.00 0.00 C ATOM 335 OH TYR A 22 20.063 20.213 13.839 1.00 0.00 O ATOM 0 H TYR A 22 22.226 18.894 21.447 1.00 0.00 H new ATOM 0 HA TYR A 22 20.101 20.035 20.157 1.00 0.00 H new ATOM 0 HB2 TYR A 22 22.411 19.081 19.373 1.00 0.00 H new ATOM 0 HB3 TYR A 22 21.563 17.562 19.163 1.00 0.00 H new ATOM 0 HD1 TYR A 22 19.540 17.514 17.499 1.00 0.00 H new ATOM 0 HD2 TYR A 22 22.414 20.718 17.697 1.00 0.00 H new ATOM 0 HE1 TYR A 22 18.944 18.190 15.176 1.00 0.00 H new ATOM 0 HE2 TYR A 22 21.853 21.369 15.369 1.00 0.00 H new ATOM 0 HH TYR A 22 20.617 20.983 13.592 1.00 0.00 H new ATOM 345 N PRO A 23 19.142 16.919 20.850 1.00 0.00 N ATOM 346 CA PRO A 23 17.928 16.085 20.920 1.00 0.00 C ATOM 347 C PRO A 23 16.760 16.635 21.764 1.00 0.00 C ATOM 348 O PRO A 23 15.679 16.053 21.739 1.00 0.00 O ATOM 349 CB PRO A 23 18.400 14.714 21.467 1.00 0.00 C ATOM 350 CG PRO A 23 19.901 14.692 21.153 1.00 0.00 C ATOM 351 CD PRO A 23 20.283 16.147 21.336 1.00 0.00 C ATOM 0 HA PRO A 23 17.494 16.041 19.921 1.00 0.00 H new ATOM 0 HB2 PRO A 23 18.214 14.625 22.537 1.00 0.00 H new ATOM 0 HB3 PRO A 23 17.878 13.889 20.983 1.00 0.00 H new ATOM 0 HG2 PRO A 23 20.450 14.038 21.830 1.00 0.00 H new ATOM 0 HG3 PRO A 23 20.101 14.342 20.140 1.00 0.00 H new ATOM 0 HD2 PRO A 23 20.489 16.369 22.383 1.00 0.00 H new ATOM 0 HD3 PRO A 23 21.186 16.388 20.776 1.00 0.00 H new ATOM 359 N ARG A 24 16.977 17.699 22.565 1.00 0.00 N ATOM 360 CA ARG A 24 15.970 18.365 23.419 1.00 0.00 C ATOM 361 C ARG A 24 15.820 19.827 23.048 1.00 0.00 C ATOM 362 O ARG A 24 14.728 20.355 23.167 1.00 0.00 O ATOM 363 CB ARG A 24 16.311 18.151 24.911 1.00 0.00 C ATOM 364 CG ARG A 24 15.331 18.801 25.932 1.00 0.00 C ATOM 365 CD ARG A 24 13.878 18.307 25.831 1.00 0.00 C ATOM 366 NE ARG A 24 13.053 18.832 26.935 1.00 0.00 N ATOM 367 CZ ARG A 24 11.750 19.080 26.942 1.00 0.00 C ATOM 368 NH1 ARG A 24 11.003 19.015 25.873 1.00 0.00 N ATOM 369 NH2 ARG A 24 11.148 19.408 28.049 1.00 0.00 N ATOM 0 H ARG A 24 17.896 18.136 22.638 1.00 0.00 H new ATOM 0 HA ARG A 24 14.995 17.909 23.245 1.00 0.00 H new ATOM 0 HB2 ARG A 24 16.349 17.079 25.105 1.00 0.00 H new ATOM 0 HB3 ARG A 24 17.311 18.544 25.095 1.00 0.00 H new ATOM 0 HG2 ARG A 24 15.697 18.607 26.940 1.00 0.00 H new ATOM 0 HG3 ARG A 24 15.344 19.882 25.790 1.00 0.00 H new ATOM 0 HD2 ARG A 24 13.452 18.618 24.877 1.00 0.00 H new ATOM 0 HD3 ARG A 24 13.861 17.217 25.848 1.00 0.00 H new ATOM 0 HE ARG A 24 13.548 19.030 27.805 1.00 0.00 H new ATOM 0 HH11 ARG A 24 11.418 18.763 24.976 1.00 0.00 H new ATOM 0 HH12 ARG A 24 10.005 19.216 25.935 1.00 0.00 H new ATOM 0 HH21 ARG A 24 11.679 19.475 28.917 1.00 0.00 H new ATOM 0 HH22 ARG A 24 10.146 19.597 28.048 1.00 0.00 H new ATOM 383 N THR A 25 16.890 20.466 22.595 1.00 0.00 N ATOM 384 CA THR A 25 16.926 21.875 22.165 1.00 0.00 C ATOM 385 C THR A 25 18.122 22.120 21.236 1.00 0.00 C ATOM 386 O THR A 25 19.258 21.843 21.601 1.00 0.00 O ATOM 387 CB THR A 25 16.927 22.843 23.349 1.00 0.00 C ATOM 388 OG1 THR A 25 16.798 24.161 22.861 1.00 0.00 O ATOM 389 CG2 THR A 25 18.151 22.793 24.282 1.00 0.00 C ATOM 0 H THR A 25 17.797 20.007 22.510 1.00 0.00 H new ATOM 0 HA THR A 25 16.011 22.073 21.607 1.00 0.00 H new ATOM 0 HB THR A 25 16.086 22.522 23.964 1.00 0.00 H new ATOM 0 HG1 THR A 25 16.796 24.789 23.613 1.00 0.00 H new ATOM 0 HG21 THR A 25 18.031 23.526 25.080 1.00 0.00 H new ATOM 0 HG22 THR A 25 18.238 21.796 24.715 1.00 0.00 H new ATOM 0 HG23 THR A 25 19.052 23.021 23.713 1.00 0.00 H new ATOM 397 N ASN A 26 17.879 22.575 19.996 1.00 0.00 N ATOM 398 CA ASN A 26 18.925 22.890 19.014 1.00 0.00 C ATOM 399 C ASN A 26 19.021 24.391 18.670 1.00 0.00 C ATOM 400 O ASN A 26 20.088 24.870 18.291 1.00 0.00 O ATOM 401 CB ASN A 26 18.727 22.004 17.767 1.00 0.00 C ATOM 402 CG ASN A 26 17.389 22.169 17.066 1.00 0.00 C ATOM 403 OD1 ASN A 26 16.924 23.260 16.783 1.00 0.00 O ATOM 404 ND2 ASN A 26 16.708 21.087 16.784 1.00 0.00 N ATOM 0 H ASN A 26 16.935 22.736 19.644 1.00 0.00 H new ATOM 0 HA ASN A 26 19.891 22.662 19.464 1.00 0.00 H new ATOM 0 HB2 ASN A 26 19.522 22.223 17.055 1.00 0.00 H new ATOM 0 HB3 ASN A 26 18.840 20.960 18.060 1.00 0.00 H new ATOM 0 HD21 ASN A 26 15.797 21.161 16.331 1.00 0.00 H new ATOM 0 HD22 ASN A 26 17.089 20.170 17.017 1.00 0.00 H new ATOM 411 N THR A 27 17.919 25.128 18.823 1.00 0.00 N ATOM 412 CA THR A 27 17.761 26.564 18.548 1.00 0.00 C ATOM 413 C THR A 27 16.715 27.169 19.501 1.00 0.00 C ATOM 414 O THR A 27 16.112 26.474 20.317 1.00 0.00 O ATOM 415 CB THR A 27 17.367 26.818 17.079 1.00 0.00 C ATOM 416 OG1 THR A 27 16.279 26.011 16.685 1.00 0.00 O ATOM 417 CG2 THR A 27 18.504 26.571 16.083 1.00 0.00 C ATOM 0 H THR A 27 17.053 24.712 19.165 1.00 0.00 H new ATOM 0 HA THR A 27 18.722 27.050 18.718 1.00 0.00 H new ATOM 0 HB THR A 27 17.100 27.875 17.052 1.00 0.00 H new ATOM 0 HG1 THR A 27 16.544 25.068 16.714 1.00 0.00 H new ATOM 0 HG21 THR A 27 18.151 26.770 15.071 1.00 0.00 H new ATOM 0 HG22 THR A 27 19.339 27.233 16.313 1.00 0.00 H new ATOM 0 HG23 THR A 27 18.832 25.534 16.155 1.00 0.00 H new ATOM 425 N GLY A 28 16.542 28.489 19.485 1.00 0.00 N ATOM 426 CA GLY A 28 15.539 29.186 20.314 1.00 0.00 C ATOM 427 C GLY A 28 15.948 29.521 21.759 1.00 0.00 C ATOM 428 O GLY A 28 15.247 30.267 22.450 1.00 0.00 O ATOM 0 H GLY A 28 17.092 29.115 18.897 1.00 0.00 H new ATOM 0 HA2 GLY A 28 15.270 30.116 19.812 1.00 0.00 H new ATOM 0 HA3 GLY A 28 14.640 28.571 20.349 1.00 0.00 H new ATOM 432 N SER A 29 17.070 28.990 22.252 1.00 0.00 N ATOM 433 CA SER A 29 17.618 29.242 23.597 1.00 0.00 C ATOM 434 C SER A 29 19.138 29.020 23.635 1.00 0.00 C ATOM 435 O SER A 29 19.616 27.995 24.121 1.00 0.00 O ATOM 436 CB SER A 29 16.921 28.389 24.652 1.00 0.00 C ATOM 437 OG SER A 29 15.622 28.873 24.870 1.00 0.00 O ATOM 0 H SER A 29 17.647 28.348 21.709 1.00 0.00 H new ATOM 0 HA SER A 29 17.426 30.289 23.832 1.00 0.00 H new ATOM 0 HB2 SER A 29 16.882 27.350 24.325 1.00 0.00 H new ATOM 0 HB3 SER A 29 17.488 28.410 25.583 1.00 0.00 H new ATOM 0 HG SER A 29 15.352 29.438 24.116 1.00 0.00 H new ATOM 443 N GLY A 30 19.884 29.996 23.091 1.00 0.00 N ATOM 444 CA GLY A 30 21.341 29.965 22.953 1.00 0.00 C ATOM 445 C GLY A 30 21.791 30.317 21.536 1.00 0.00 C ATOM 446 O GLY A 30 20.995 30.793 20.727 1.00 0.00 O ATOM 0 H GLY A 30 19.472 30.854 22.725 1.00 0.00 H new ATOM 0 HA2 GLY A 30 21.787 30.666 23.659 1.00 0.00 H new ATOM 0 HA3 GLY A 30 21.709 28.973 23.214 1.00 0.00 H new ATOM 450 N THR A 31 23.071 30.105 21.223 1.00 0.00 N ATOM 451 CA THR A 31 23.654 30.345 19.892 1.00 0.00 C ATOM 452 C THR A 31 24.717 29.276 19.561 1.00 0.00 C ATOM 453 O THR A 31 25.686 29.169 20.313 1.00 0.00 O ATOM 454 CB THR A 31 24.178 31.788 19.772 1.00 0.00 C ATOM 455 OG1 THR A 31 24.818 31.960 18.531 1.00 0.00 O ATOM 456 CG2 THR A 31 25.148 32.247 20.863 1.00 0.00 C ATOM 0 H THR A 31 23.749 29.754 21.899 1.00 0.00 H new ATOM 0 HA THR A 31 22.873 30.244 19.138 1.00 0.00 H new ATOM 0 HB THR A 31 23.284 32.403 19.881 1.00 0.00 H new ATOM 0 HG1 THR A 31 25.148 32.880 18.458 1.00 0.00 H new ATOM 0 HG21 THR A 31 25.448 33.278 20.673 1.00 0.00 H new ATOM 0 HG22 THR A 31 24.658 32.185 21.835 1.00 0.00 H new ATOM 0 HG23 THR A 31 26.030 31.606 20.859 1.00 0.00 H new ATOM 464 N PRO A 32 24.598 28.513 18.451 1.00 0.00 N ATOM 465 CA PRO A 32 25.584 27.503 18.049 1.00 0.00 C ATOM 466 C PRO A 32 27.026 27.994 17.796 1.00 0.00 C ATOM 467 O PRO A 32 27.911 27.161 17.606 1.00 0.00 O ATOM 468 CB PRO A 32 25.036 26.873 16.754 1.00 0.00 C ATOM 469 CG PRO A 32 23.535 27.156 16.817 1.00 0.00 C ATOM 470 CD PRO A 32 23.478 28.511 17.520 1.00 0.00 C ATOM 0 HA PRO A 32 25.692 26.816 18.889 1.00 0.00 H new ATOM 0 HB2 PRO A 32 25.490 27.319 15.869 1.00 0.00 H new ATOM 0 HB3 PRO A 32 25.240 25.803 16.712 1.00 0.00 H new ATOM 0 HG2 PRO A 32 23.088 27.196 15.823 1.00 0.00 H new ATOM 0 HG3 PRO A 32 23.001 26.387 17.376 1.00 0.00 H new ATOM 0 HD2 PRO A 32 23.561 29.329 16.804 1.00 0.00 H new ATOM 0 HD3 PRO A 32 22.531 28.642 18.044 1.00 0.00 H new HETATM 478 N NH2 A 33 27.287 29.301 17.728 1.00 0.00 N TER 481 NH2 A 33