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= 0.955 K(o=2.2,f=-2.6) USER MOD Set 1.2: A 27 THR OG1 : rot -64:sc= 1.22 USER MOD Set 2.1: A 3 ASN : amide:sc= 0.883 X(o=1.7,f=1.4) USER MOD Set 2.2: A 5 SER OG : rot 180:sc= 0.326 USER MOD Set 2.3: A 6 THR OG1 : rot 180:sc= 0.511 USER MOD Single : A 1 CYS N :NH3+ 140:sc= 0.0262 (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 180:sc= 0 USER MOD Single : A 14 GLN : amide:sc= -0.0175 K(o=-0.017,f=-0.84) USER MOD Single : A 17 HIS : no HD1:sc= -0.368 K(o=-0.37,f=-1.5) USER MOD Single : A 18 LYS NZ :NH3+ 161:sc= 1.3 (180deg=1.11) USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=-0.29) USER MOD Single : A 21 THR OG1 : rot -15:sc= 0.957 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 14:sc= 0.857 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 43.452 29.281 26.679 1.00 0.00 N ATOM 2 CA CYS A 1 44.020 27.973 26.290 1.00 0.00 C ATOM 3 C CYS A 1 45.526 27.985 26.515 1.00 0.00 C ATOM 4 O CYS A 1 46.168 28.985 26.203 1.00 0.00 O ATOM 5 CB CYS A 1 43.683 27.595 24.828 1.00 0.00 C ATOM 6 SG CYS A 1 44.618 26.182 24.157 1.00 0.00 S ATOM 0 H1 CYS A 1 42.719 29.558 25.995 1.00 0.00 H new ATOM 0 H2 CYS A 1 43.031 29.209 27.627 1.00 0.00 H new ATOM 0 H3 CYS A 1 44.206 29.998 26.688 1.00 0.00 H new ATOM 0 HA CYS A 1 43.564 27.209 26.919 1.00 0.00 H new ATOM 0 HB2 CYS A 1 42.619 27.369 24.764 1.00 0.00 H new ATOM 0 HB3 CYS A 1 43.863 28.463 24.194 1.00 0.00 H new ATOM 11 N SER A 2 46.073 26.881 27.037 1.00 0.00 N ATOM 12 CA SER A 2 47.501 26.732 27.363 1.00 0.00 C ATOM 13 C SER A 2 48.076 25.412 26.821 1.00 0.00 C ATOM 14 O SER A 2 48.863 25.439 25.879 1.00 0.00 O ATOM 15 CB SER A 2 47.741 26.916 28.871 1.00 0.00 C ATOM 16 OG SER A 2 47.207 28.157 29.281 1.00 0.00 O ATOM 0 H SER A 2 45.526 26.047 27.250 1.00 0.00 H new ATOM 0 HA SER A 2 48.049 27.526 26.856 1.00 0.00 H new ATOM 0 HB2 SER A 2 47.272 26.104 29.427 1.00 0.00 H new ATOM 0 HB3 SER A 2 48.808 26.877 29.088 1.00 0.00 H new ATOM 0 HG SER A 2 47.357 28.276 30.242 1.00 0.00 H new ATOM 22 N ASN A 3 47.712 24.251 27.390 1.00 0.00 N ATOM 23 CA ASN A 3 48.181 22.952 26.877 1.00 0.00 C ATOM 24 C ASN A 3 47.315 22.496 25.699 1.00 0.00 C ATOM 25 O ASN A 3 46.153 22.148 25.897 1.00 0.00 O ATOM 26 CB ASN A 3 48.210 21.888 27.991 1.00 0.00 C ATOM 27 CG ASN A 3 48.642 20.543 27.411 1.00 0.00 C ATOM 28 OD1 ASN A 3 49.487 20.456 26.533 1.00 0.00 O ATOM 29 ND2 ASN A 3 48.044 19.460 27.828 1.00 0.00 N ATOM 0 H ASN A 3 47.098 24.185 28.201 1.00 0.00 H new ATOM 0 HA ASN A 3 49.203 23.078 26.520 1.00 0.00 H new ATOM 0 HB2 ASN A 3 48.898 22.192 28.779 1.00 0.00 H new ATOM 0 HB3 ASN A 3 47.224 21.798 28.446 1.00 0.00 H new ATOM 0 HD21 ASN A 3 48.284 18.556 27.421 1.00 0.00 H new ATOM 0 HD22 ASN A 3 47.337 19.518 28.560 1.00 0.00 H new ATOM 36 N LEU A 4 47.886 22.488 24.492 1.00 0.00 N ATOM 37 CA LEU A 4 47.217 22.140 23.236 1.00 0.00 C ATOM 38 C LEU A 4 46.455 20.802 23.267 1.00 0.00 C ATOM 39 O LEU A 4 45.296 20.790 22.847 1.00 0.00 O ATOM 40 CB LEU A 4 48.214 22.207 22.072 1.00 0.00 C ATOM 41 CG LEU A 4 49.027 23.514 21.962 1.00 0.00 C ATOM 42 CD1 LEU A 4 49.871 23.504 20.686 1.00 0.00 C ATOM 43 CD2 LEU A 4 48.151 24.768 21.947 1.00 0.00 C ATOM 0 H LEU A 4 48.867 22.734 24.358 1.00 0.00 H new ATOM 0 HA LEU A 4 46.438 22.888 23.085 1.00 0.00 H new ATOM 0 HB2 LEU A 4 48.911 21.374 22.166 1.00 0.00 H new ATOM 0 HB3 LEU A 4 47.667 22.061 21.140 1.00 0.00 H new ATOM 0 HG LEU A 4 49.657 23.553 22.851 1.00 0.00 H new ATOM 0 HD11 LEU A 4 50.440 24.431 20.619 1.00 0.00 H new ATOM 0 HD12 LEU A 4 50.557 22.658 20.710 1.00 0.00 H new ATOM 0 HD13 LEU A 4 49.217 23.416 19.818 1.00 0.00 H new ATOM 0 HD21 LEU A 4 48.783 25.652 21.868 1.00 0.00 H new ATOM 0 HD22 LEU A 4 47.474 24.729 21.094 1.00 0.00 H new ATOM 0 HD23 LEU A 4 47.571 24.818 22.868 1.00 0.00 H new ATOM 55 N SER A 5 47.034 19.703 23.766 1.00 0.00 N ATOM 56 CA SER A 5 46.327 18.399 23.870 1.00 0.00 C ATOM 57 C SER A 5 45.050 18.522 24.705 1.00 0.00 C ATOM 58 O SER A 5 43.977 18.126 24.245 1.00 0.00 O ATOM 59 CB SER A 5 47.254 17.297 24.380 1.00 0.00 C ATOM 60 OG SER A 5 47.869 17.658 25.601 1.00 0.00 O ATOM 0 H SER A 5 47.995 19.681 24.108 1.00 0.00 H new ATOM 0 HA SER A 5 46.019 18.106 22.866 1.00 0.00 H new ATOM 0 HB2 SER A 5 46.686 16.377 24.516 1.00 0.00 H new ATOM 0 HB3 SER A 5 48.020 17.091 23.633 1.00 0.00 H new ATOM 0 HG SER A 5 48.454 16.931 25.900 1.00 0.00 H new ATOM 66 N THR A 6 45.131 19.157 25.881 1.00 0.00 N ATOM 67 CA THR A 6 43.974 19.375 26.757 1.00 0.00 C ATOM 68 C THR A 6 42.969 20.322 26.066 1.00 0.00 C ATOM 69 O THR A 6 41.767 20.080 26.176 1.00 0.00 O ATOM 70 CB THR A 6 44.387 19.955 28.126 1.00 0.00 C ATOM 71 OG1 THR A 6 45.384 19.148 28.721 1.00 0.00 O ATOM 72 CG2 THR A 6 43.233 20.030 29.126 1.00 0.00 C ATOM 0 H THR A 6 46.003 19.535 26.252 1.00 0.00 H new ATOM 0 HA THR A 6 43.507 18.407 26.938 1.00 0.00 H new ATOM 0 HB THR A 6 44.743 20.963 27.915 1.00 0.00 H new ATOM 0 HG1 THR A 6 45.638 19.528 29.588 1.00 0.00 H new ATOM 0 HG21 THR A 6 43.593 20.447 30.067 1.00 0.00 H new ATOM 0 HG22 THR A 6 42.445 20.667 28.725 1.00 0.00 H new ATOM 0 HG23 THR A 6 42.837 19.030 29.300 1.00 0.00 H new ATOM 80 N CYS A 7 43.417 21.348 25.323 1.00 0.00 N ATOM 81 CA CYS A 7 42.516 22.246 24.589 1.00 0.00 C ATOM 82 C CYS A 7 41.739 21.495 23.482 1.00 0.00 C ATOM 83 O CYS A 7 40.553 21.770 23.300 1.00 0.00 O ATOM 84 CB CYS A 7 43.272 23.450 24.008 1.00 0.00 C ATOM 85 SG CYS A 7 44.035 24.549 25.231 1.00 0.00 S ATOM 0 H CYS A 7 44.406 21.575 25.216 1.00 0.00 H new ATOM 0 HA CYS A 7 41.787 22.624 25.306 1.00 0.00 H new ATOM 0 HB2 CYS A 7 44.050 23.081 23.340 1.00 0.00 H new ATOM 0 HB3 CYS A 7 42.580 24.034 23.401 1.00 0.00 H new ATOM 90 N VAL A 8 42.354 20.508 22.805 1.00 0.00 N ATOM 91 CA VAL A 8 41.674 19.680 21.784 1.00 0.00 C ATOM 92 C VAL A 8 40.574 18.874 22.479 1.00 0.00 C ATOM 93 O VAL A 8 39.437 18.860 22.010 1.00 0.00 O ATOM 94 CB VAL A 8 42.674 18.757 21.033 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.974 17.693 20.170 1.00 0.00 C ATOM 96 CG2 VAL A 8 43.562 19.583 20.103 1.00 0.00 C ATOM 0 H VAL A 8 43.333 20.260 22.947 1.00 0.00 H new ATOM 0 HA VAL A 8 41.232 20.325 21.024 1.00 0.00 H new ATOM 0 HB VAL A 8 43.257 18.258 21.807 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.723 17.079 19.670 1.00 0.00 H new ATOM 0 HG12 VAL A 8 41.352 17.062 20.804 1.00 0.00 H new ATOM 0 HG13 VAL A 8 41.350 18.183 19.423 1.00 0.00 H new ATOM 0 HG21 VAL A 8 44.257 18.924 19.584 1.00 0.00 H new ATOM 0 HG22 VAL A 8 42.941 20.103 19.373 1.00 0.00 H new ATOM 0 HG23 VAL A 8 44.122 20.313 20.688 1.00 0.00 H new ATOM 106 N LEU A 9 40.879 18.243 23.624 1.00 0.00 N ATOM 107 CA LEU A 9 39.890 17.492 24.417 1.00 0.00 C ATOM 108 C LEU A 9 38.776 18.442 24.891 1.00 0.00 C ATOM 109 O LEU A 9 37.605 18.081 24.852 1.00 0.00 O ATOM 110 CB LEU A 9 40.568 16.771 25.583 1.00 0.00 C ATOM 111 CG LEU A 9 41.539 15.649 25.162 1.00 0.00 C ATOM 112 CD1 LEU A 9 42.327 15.161 26.370 1.00 0.00 C ATOM 113 CD2 LEU A 9 40.801 14.452 24.557 1.00 0.00 C ATOM 0 H LEU A 9 41.816 18.238 24.026 1.00 0.00 H new ATOM 0 HA LEU A 9 39.432 16.724 23.794 1.00 0.00 H new ATOM 0 HB2 LEU A 9 41.114 17.503 26.178 1.00 0.00 H new ATOM 0 HB3 LEU A 9 39.799 16.346 26.228 1.00 0.00 H new ATOM 0 HG LEU A 9 42.206 16.070 24.409 1.00 0.00 H new ATOM 0 HD11 LEU A 9 43.010 14.369 26.063 1.00 0.00 H new ATOM 0 HD12 LEU A 9 42.897 15.989 26.791 1.00 0.00 H new ATOM 0 HD13 LEU A 9 41.639 14.775 27.122 1.00 0.00 H new ATOM 0 HD21 LEU A 9 41.522 13.685 24.274 1.00 0.00 H new ATOM 0 HD22 LEU A 9 40.106 14.044 25.291 1.00 0.00 H new ATOM 0 HD23 LEU A 9 40.248 14.774 23.674 1.00 0.00 H new ATOM 125 N GLY A 10 39.116 19.687 25.236 1.00 0.00 N ATOM 126 CA GLY A 10 38.158 20.738 25.629 1.00 0.00 C ATOM 127 C GLY A 10 37.195 21.039 24.476 1.00 0.00 C ATOM 128 O GLY A 10 35.994 21.103 24.696 1.00 0.00 O ATOM 0 H GLY A 10 40.085 20.005 25.252 1.00 0.00 H new ATOM 0 HA2 GLY A 10 37.596 20.418 26.507 1.00 0.00 H new ATOM 0 HA3 GLY A 10 38.696 21.644 25.908 1.00 0.00 H new ATOM 132 N LYS A 11 37.702 21.222 23.231 1.00 0.00 N ATOM 133 CA LYS A 11 36.867 21.466 22.044 1.00 0.00 C ATOM 134 C LYS A 11 35.948 20.253 21.817 1.00 0.00 C ATOM 135 O LYS A 11 34.769 20.463 21.543 1.00 0.00 O ATOM 136 CB LYS A 11 37.731 21.748 20.798 1.00 0.00 C ATOM 137 CG LYS A 11 38.466 23.099 20.821 1.00 0.00 C ATOM 138 CD LYS A 11 37.532 24.315 20.731 1.00 0.00 C ATOM 139 CE LYS A 11 38.361 25.602 20.677 1.00 0.00 C ATOM 140 NZ LYS A 11 37.523 26.817 20.775 1.00 0.00 N ATOM 0 H LYS A 11 38.702 21.203 23.029 1.00 0.00 H new ATOM 0 HA LYS A 11 36.257 22.353 22.215 1.00 0.00 H new ATOM 0 HB2 LYS A 11 38.467 20.951 20.694 1.00 0.00 H new ATOM 0 HB3 LYS A 11 37.094 21.711 19.914 1.00 0.00 H new ATOM 0 HG2 LYS A 11 39.050 23.169 21.739 1.00 0.00 H new ATOM 0 HG3 LYS A 11 39.171 23.132 19.991 1.00 0.00 H new ATOM 0 HD2 LYS A 11 36.904 24.238 19.843 1.00 0.00 H new ATOM 0 HD3 LYS A 11 36.865 24.337 21.592 1.00 0.00 H new ATOM 0 HE2 LYS A 11 39.087 25.598 21.490 1.00 0.00 H new ATOM 0 HE3 LYS A 11 38.926 25.628 19.745 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 38.129 27.661 20.734 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 36.847 26.837 19.985 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 37.003 26.808 21.675 1.00 0.00 H new ATOM 154 N LEU A 12 36.455 19.034 21.974 1.00 0.00 N ATOM 155 CA LEU A 12 35.646 17.814 21.837 1.00 0.00 C ATOM 156 C LEU A 12 34.505 17.838 22.872 1.00 0.00 C ATOM 157 O LEU A 12 33.364 17.548 22.531 1.00 0.00 O ATOM 158 CB LEU A 12 36.542 16.568 21.928 1.00 0.00 C ATOM 159 CG LEU A 12 37.388 16.336 20.655 1.00 0.00 C ATOM 160 CD1 LEU A 12 38.567 15.413 20.958 1.00 0.00 C ATOM 161 CD2 LEU A 12 36.557 15.698 19.538 1.00 0.00 C ATOM 0 H LEU A 12 37.434 18.858 22.199 1.00 0.00 H new ATOM 0 HA LEU A 12 35.178 17.772 20.854 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.207 16.668 22.786 1.00 0.00 H new ATOM 0 HB3 LEU A 12 35.919 15.692 22.108 1.00 0.00 H new ATOM 0 HG LEU A 12 37.745 17.312 20.327 1.00 0.00 H new ATOM 0 HD11 LEU A 12 39.152 15.260 20.051 1.00 0.00 H new ATOM 0 HD12 LEU A 12 39.196 15.866 21.724 1.00 0.00 H new ATOM 0 HD13 LEU A 12 38.195 14.453 21.316 1.00 0.00 H new ATOM 0 HD21 LEU A 12 37.183 15.549 18.658 1.00 0.00 H new ATOM 0 HD22 LEU A 12 36.171 14.736 19.876 1.00 0.00 H new ATOM 0 HD23 LEU A 12 35.724 16.354 19.284 1.00 0.00 H new ATOM 173 N SER A 13 34.779 18.279 24.117 1.00 0.00 N ATOM 174 CA SER A 13 33.760 18.367 25.162 1.00 0.00 C ATOM 175 C SER A 13 32.689 19.413 24.780 1.00 0.00 C ATOM 176 O SER A 13 31.521 19.209 25.093 1.00 0.00 O ATOM 177 CB SER A 13 34.371 18.722 26.543 1.00 0.00 C ATOM 178 OG SER A 13 35.130 17.614 27.031 1.00 0.00 O ATOM 0 H SER A 13 35.707 18.580 24.416 1.00 0.00 H new ATOM 0 HA SER A 13 33.298 17.383 25.245 1.00 0.00 H new ATOM 0 HB2 SER A 13 35.009 19.602 26.454 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.579 18.972 27.249 1.00 0.00 H new ATOM 0 HG SER A 13 35.517 17.841 27.903 1.00 0.00 H new ATOM 184 N GLN A 14 33.062 20.483 24.057 1.00 0.00 N ATOM 185 CA GLN A 14 32.122 21.492 23.580 1.00 0.00 C ATOM 186 C GLN A 14 31.254 20.887 22.477 1.00 0.00 C ATOM 187 O GLN A 14 30.053 21.154 22.455 1.00 0.00 O ATOM 188 CB GLN A 14 32.849 22.793 23.156 1.00 0.00 C ATOM 189 CG GLN A 14 33.467 23.498 24.364 1.00 0.00 C ATOM 190 CD GLN A 14 34.108 24.845 24.009 1.00 0.00 C ATOM 191 OE1 GLN A 14 34.988 24.961 23.168 1.00 0.00 O ATOM 192 NE2 GLN A 14 33.731 25.924 24.668 1.00 0.00 N ATOM 0 H GLN A 14 34.029 20.666 23.790 1.00 0.00 H new ATOM 0 HA GLN A 14 31.460 21.793 24.392 1.00 0.00 H new ATOM 0 HB2 GLN A 14 33.628 22.558 22.431 1.00 0.00 H new ATOM 0 HB3 GLN A 14 32.145 23.462 22.662 1.00 0.00 H new ATOM 0 HG2 GLN A 14 32.697 23.656 25.119 1.00 0.00 H new ATOM 0 HG3 GLN A 14 34.221 22.849 24.810 1.00 0.00 H new ATOM 0 HE21 GLN A 14 32.999 25.860 25.376 1.00 0.00 H new ATOM 0 HE22 GLN A 14 34.171 26.823 24.470 1.00 0.00 H new ATOM 201 N GLU A 15 31.801 20.037 21.592 1.00 0.00 N ATOM 202 CA GLU A 15 31.010 19.359 20.545 1.00 0.00 C ATOM 203 C GLU A 15 30.033 18.393 21.245 1.00 0.00 C ATOM 204 O GLU A 15 28.850 18.310 20.892 1.00 0.00 O ATOM 205 CB GLU A 15 31.901 18.616 19.526 1.00 0.00 C ATOM 206 CG GLU A 15 32.812 19.500 18.649 1.00 0.00 C ATOM 207 CD GLU A 15 32.076 20.312 17.563 1.00 0.00 C ATOM 208 OE1 GLU A 15 31.173 21.106 17.915 1.00 0.00 O ATOM 209 OE2 GLU A 15 32.425 20.190 16.364 1.00 0.00 O ATOM 0 H GLU A 15 32.793 19.801 21.579 1.00 0.00 H new ATOM 0 HA GLU A 15 30.461 20.103 19.968 1.00 0.00 H new ATOM 0 HB2 GLU A 15 32.529 17.910 20.070 1.00 0.00 H new ATOM 0 HB3 GLU A 15 31.257 18.030 18.870 1.00 0.00 H new ATOM 0 HG2 GLU A 15 33.354 20.191 19.294 1.00 0.00 H new ATOM 0 HG3 GLU A 15 33.555 18.865 18.167 1.00 0.00 H new ATOM 216 N LEU A 16 30.500 17.683 22.298 1.00 0.00 N ATOM 217 CA LEU A 16 29.702 16.756 23.099 1.00 0.00 C ATOM 218 C LEU A 16 28.567 17.531 23.795 1.00 0.00 C ATOM 219 O LEU A 16 27.437 17.053 23.784 1.00 0.00 O ATOM 220 CB LEU A 16 30.576 15.977 24.103 1.00 0.00 C ATOM 221 CG LEU A 16 31.490 14.915 23.473 1.00 0.00 C ATOM 222 CD1 LEU A 16 32.486 14.399 24.513 1.00 0.00 C ATOM 223 CD2 LEU A 16 30.700 13.702 22.956 1.00 0.00 C ATOM 0 H LEU A 16 31.468 17.748 22.613 1.00 0.00 H new ATOM 0 HA LEU A 16 29.257 16.008 22.442 1.00 0.00 H new ATOM 0 HB2 LEU A 16 31.193 16.687 24.653 1.00 0.00 H new ATOM 0 HB3 LEU A 16 29.925 15.491 24.829 1.00 0.00 H new ATOM 0 HG LEU A 16 31.997 15.397 22.638 1.00 0.00 H new ATOM 0 HD11 LEU A 16 33.130 13.647 24.058 1.00 0.00 H new ATOM 0 HD12 LEU A 16 33.095 15.227 24.875 1.00 0.00 H new ATOM 0 HD13 LEU A 16 31.943 13.955 25.348 1.00 0.00 H new ATOM 0 HD21 LEU A 16 31.389 12.979 22.520 1.00 0.00 H new ATOM 0 HD22 LEU A 16 30.163 13.238 23.783 1.00 0.00 H new ATOM 0 HD23 LEU A 16 29.988 14.028 22.198 1.00 0.00 H new ATOM 235 N HIS A 17 28.817 18.752 24.287 1.00 0.00 N ATOM 236 CA HIS A 17 27.795 19.605 24.920 1.00 0.00 C ATOM 237 C HIS A 17 26.650 19.863 23.933 1.00 0.00 C ATOM 238 O HIS A 17 25.486 19.839 24.336 1.00 0.00 O ATOM 239 CB HIS A 17 28.442 20.909 25.431 1.00 0.00 C ATOM 240 CG HIS A 17 27.522 21.882 26.132 1.00 0.00 C ATOM 241 ND1 HIS A 17 26.324 22.364 25.654 1.00 0.00 N ATOM 242 CD2 HIS A 17 27.779 22.520 27.318 1.00 0.00 C ATOM 243 CE1 HIS A 17 25.860 23.259 26.539 1.00 0.00 C ATOM 244 NE2 HIS A 17 26.692 23.360 27.587 1.00 0.00 N ATOM 0 H HIS A 17 29.742 19.182 24.258 1.00 0.00 H new ATOM 0 HA HIS A 17 27.368 19.098 25.785 1.00 0.00 H new ATOM 0 HB2 HIS A 17 29.248 20.646 26.116 1.00 0.00 H new ATOM 0 HB3 HIS A 17 28.899 21.420 24.583 1.00 0.00 H new ATOM 0 HD2 HIS A 17 28.659 22.397 27.932 1.00 0.00 H new ATOM 0 HE1 HIS A 17 24.944 23.820 26.424 1.00 0.00 H new ATOM 0 HE2 HIS A 17 26.558 23.937 28.418 1.00 0.00 H new ATOM 252 N LYS A 18 26.947 20.115 22.642 1.00 0.00 N ATOM 253 CA LYS A 18 25.910 20.319 21.613 1.00 0.00 C ATOM 254 C LYS A 18 25.091 19.021 21.493 1.00 0.00 C ATOM 255 O LYS A 18 23.871 19.070 21.669 1.00 0.00 O ATOM 256 CB LYS A 18 26.525 20.667 20.240 1.00 0.00 C ATOM 257 CG LYS A 18 27.328 21.976 20.178 1.00 0.00 C ATOM 258 CD LYS A 18 28.014 22.079 18.805 1.00 0.00 C ATOM 259 CE LYS A 18 28.895 23.326 18.677 1.00 0.00 C ATOM 260 NZ LYS A 18 29.677 23.276 17.421 1.00 0.00 N ATOM 0 H LYS A 18 27.901 20.182 22.287 1.00 0.00 H new ATOM 0 HA LYS A 18 25.279 21.156 21.912 1.00 0.00 H new ATOM 0 HB2 LYS A 18 27.178 19.848 19.938 1.00 0.00 H new ATOM 0 HB3 LYS A 18 25.721 20.721 19.506 1.00 0.00 H new ATOM 0 HG2 LYS A 18 26.669 22.830 20.334 1.00 0.00 H new ATOM 0 HG3 LYS A 18 28.073 21.999 20.974 1.00 0.00 H new ATOM 0 HD2 LYS A 18 28.623 21.190 18.640 1.00 0.00 H new ATOM 0 HD3 LYS A 18 27.254 22.094 18.024 1.00 0.00 H new ATOM 0 HE2 LYS A 18 28.274 24.221 18.691 1.00 0.00 H new ATOM 0 HE3 LYS A 18 29.569 23.392 19.531 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 30.012 24.231 17.182 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 30.494 22.644 17.545 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 29.076 22.917 16.652 1.00 0.00 H new ATOM 274 N LEU A 19 25.770 17.884 21.275 1.00 0.00 N ATOM 275 CA LEU A 19 25.197 16.547 21.172 1.00 0.00 C ATOM 276 C LEU A 19 24.340 16.178 22.408 1.00 0.00 C ATOM 277 O LEU A 19 23.297 15.539 22.259 1.00 0.00 O ATOM 278 CB LEU A 19 26.349 15.524 20.916 1.00 0.00 C ATOM 279 CG LEU A 19 27.025 15.677 19.548 1.00 0.00 C ATOM 280 CD1 LEU A 19 28.371 14.963 19.564 1.00 0.00 C ATOM 281 CD2 LEU A 19 26.175 15.075 18.433 1.00 0.00 C ATOM 0 H LEU A 19 26.784 17.880 21.161 1.00 0.00 H new ATOM 0 HA LEU A 19 24.507 16.519 20.329 1.00 0.00 H new ATOM 0 HB2 LEU A 19 27.101 15.637 21.697 1.00 0.00 H new ATOM 0 HB3 LEU A 19 25.950 14.513 21.002 1.00 0.00 H new ATOM 0 HG LEU A 19 27.152 16.743 19.358 1.00 0.00 H new ATOM 0 HD11 LEU A 19 28.852 15.071 18.592 1.00 0.00 H new ATOM 0 HD12 LEU A 19 29.006 15.401 20.334 1.00 0.00 H new ATOM 0 HD13 LEU A 19 28.219 13.905 19.778 1.00 0.00 H new ATOM 0 HD21 LEU A 19 26.685 15.202 17.478 1.00 0.00 H new ATOM 0 HD22 LEU A 19 26.022 14.013 18.625 1.00 0.00 H new ATOM 0 HD23 LEU A 19 25.210 15.580 18.398 1.00 0.00 H new ATOM 293 N GLN A 20 24.682 16.672 23.608 1.00 0.00 N ATOM 294 CA GLN A 20 23.968 16.429 24.872 1.00 0.00 C ATOM 295 C GLN A 20 22.594 17.098 24.933 1.00 0.00 C ATOM 296 O GLN A 20 21.808 16.867 25.851 1.00 0.00 O ATOM 297 CB GLN A 20 24.892 16.825 26.064 1.00 0.00 C ATOM 298 CG GLN A 20 24.657 15.959 27.301 1.00 0.00 C ATOM 299 CD GLN A 20 25.770 16.126 28.332 1.00 0.00 C ATOM 300 OE1 GLN A 20 26.945 16.039 28.017 1.00 0.00 O ATOM 301 NE2 GLN A 20 25.461 16.275 29.602 1.00 0.00 N ATOM 0 H GLN A 20 25.495 17.275 23.730 1.00 0.00 H new ATOM 0 HA GLN A 20 23.745 15.364 24.940 1.00 0.00 H new ATOM 0 HB2 GLN A 20 25.934 16.738 25.756 1.00 0.00 H new ATOM 0 HB3 GLN A 20 24.722 17.871 26.319 1.00 0.00 H new ATOM 0 HG2 GLN A 20 23.701 16.223 27.753 1.00 0.00 H new ATOM 0 HG3 GLN A 20 24.591 14.912 27.004 1.00 0.00 H new ATOM 0 HE21 GLN A 20 24.484 16.349 29.884 1.00 0.00 H new ATOM 0 HE22 GLN A 20 26.199 16.316 30.305 1.00 0.00 H new ATOM 310 N THR A 21 22.269 17.948 23.954 1.00 0.00 N ATOM 311 CA THR A 21 21.004 18.723 23.826 1.00 0.00 C ATOM 312 C THR A 21 20.298 18.409 22.513 1.00 0.00 C ATOM 313 O THR A 21 19.069 18.313 22.492 1.00 0.00 O ATOM 314 CB THR A 21 21.176 20.257 23.949 1.00 0.00 C ATOM 315 OG1 THR A 21 22.104 20.787 23.025 1.00 0.00 O ATOM 316 CG2 THR A 21 21.606 20.679 25.343 1.00 0.00 C ATOM 0 H THR A 21 22.908 18.133 23.181 1.00 0.00 H new ATOM 0 HA THR A 21 20.399 18.402 24.674 1.00 0.00 H new ATOM 0 HB THR A 21 20.187 20.660 23.729 1.00 0.00 H new ATOM 0 HG1 THR A 21 22.640 20.059 22.646 1.00 0.00 H new ATOM 0 HG21 THR A 21 21.713 21.763 25.378 1.00 0.00 H new ATOM 0 HG22 THR A 21 20.854 20.365 26.067 1.00 0.00 H new ATOM 0 HG23 THR A 21 22.560 20.212 25.586 1.00 0.00 H new ATOM 324 N TYR A 22 21.057 18.140 21.443 1.00 0.00 N ATOM 325 CA TYR A 22 20.590 17.856 20.072 1.00 0.00 C ATOM 326 C TYR A 22 19.362 16.915 19.944 1.00 0.00 C ATOM 327 O TYR A 22 18.400 17.322 19.294 1.00 0.00 O ATOM 328 CB TYR A 22 21.786 17.457 19.199 1.00 0.00 C ATOM 329 CG TYR A 22 21.627 17.734 17.716 1.00 0.00 C ATOM 330 CD1 TYR A 22 21.552 19.064 17.262 1.00 0.00 C ATOM 331 CD2 TYR A 22 21.606 16.672 16.791 1.00 0.00 C ATOM 332 CE1 TYR A 22 21.451 19.334 15.884 1.00 0.00 C ATOM 333 CE2 TYR A 22 21.497 16.938 15.415 1.00 0.00 C ATOM 334 CZ TYR A 22 21.418 18.270 14.956 1.00 0.00 C ATOM 335 OH TYR A 22 21.328 18.523 13.622 1.00 0.00 O ATOM 0 H TYR A 22 22.074 18.112 21.511 1.00 0.00 H new ATOM 0 HA TYR A 22 20.169 18.786 19.690 1.00 0.00 H new ATOM 0 HB2 TYR A 22 22.669 17.986 19.558 1.00 0.00 H new ATOM 0 HB3 TYR A 22 21.975 16.392 19.335 1.00 0.00 H new ATOM 0 HD1 TYR A 22 21.572 19.878 17.971 1.00 0.00 H new ATOM 0 HD2 TYR A 22 21.674 15.652 17.139 1.00 0.00 H new ATOM 0 HE1 TYR A 22 21.399 20.355 15.536 1.00 0.00 H new ATOM 0 HE2 TYR A 22 21.474 16.122 14.708 1.00 0.00 H new ATOM 0 HH TYR A 22 21.318 17.676 13.128 1.00 0.00 H new ATOM 345 N PRO A 23 19.307 15.715 20.565 1.00 0.00 N ATOM 346 CA PRO A 23 18.143 14.807 20.499 1.00 0.00 C ATOM 347 C PRO A 23 16.791 15.357 20.998 1.00 0.00 C ATOM 348 O PRO A 23 15.778 14.674 20.851 1.00 0.00 O ATOM 349 CB PRO A 23 18.518 13.561 21.299 1.00 0.00 C ATOM 350 CG PRO A 23 20.043 13.567 21.288 1.00 0.00 C ATOM 351 CD PRO A 23 20.362 15.063 21.321 1.00 0.00 C ATOM 0 HA PRO A 23 17.957 14.623 19.441 1.00 0.00 H new ATOM 0 HB2 PRO A 23 18.125 13.605 22.315 1.00 0.00 H new ATOM 0 HB3 PRO A 23 18.118 12.656 20.841 1.00 0.00 H new ATOM 0 HG2 PRO A 23 20.458 13.043 22.149 1.00 0.00 H new ATOM 0 HG3 PRO A 23 20.445 13.085 20.397 1.00 0.00 H new ATOM 0 HD2 PRO A 23 20.393 15.433 22.346 1.00 0.00 H new ATOM 0 HD3 PRO A 23 21.339 15.263 20.880 1.00 0.00 H new ATOM 359 N ARG A 24 16.751 16.544 21.632 1.00 0.00 N ATOM 360 CA ARG A 24 15.505 17.186 22.096 1.00 0.00 C ATOM 361 C ARG A 24 15.403 18.668 21.731 1.00 0.00 C ATOM 362 O ARG A 24 14.299 19.213 21.698 1.00 0.00 O ATOM 363 CB ARG A 24 15.314 16.934 23.608 1.00 0.00 C ATOM 364 CG ARG A 24 13.847 17.057 24.052 1.00 0.00 C ATOM 365 CD ARG A 24 13.644 16.612 25.506 1.00 0.00 C ATOM 366 NE ARG A 24 12.222 16.680 25.915 1.00 0.00 N ATOM 367 CZ ARG A 24 11.417 15.685 26.263 1.00 0.00 C ATOM 368 NH1 ARG A 24 11.788 14.434 26.242 1.00 0.00 N ATOM 369 NH2 ARG A 24 10.196 15.930 26.651 1.00 0.00 N ATOM 0 H ARG A 24 17.588 17.089 21.838 1.00 0.00 H new ATOM 0 HA ARG A 24 14.680 16.718 21.559 1.00 0.00 H new ATOM 0 HB2 ARG A 24 15.681 15.938 23.855 1.00 0.00 H new ATOM 0 HB3 ARG A 24 15.920 17.645 24.170 1.00 0.00 H new ATOM 0 HG2 ARG A 24 13.521 18.091 23.941 1.00 0.00 H new ATOM 0 HG3 ARG A 24 13.219 16.453 23.397 1.00 0.00 H new ATOM 0 HD2 ARG A 24 14.007 15.591 25.627 1.00 0.00 H new ATOM 0 HD3 ARG A 24 14.241 17.243 26.165 1.00 0.00 H new ATOM 0 HE ARG A 24 11.809 17.612 25.931 1.00 0.00 H new ATOM 0 HH11 ARG A 24 12.733 14.187 25.949 1.00 0.00 H new ATOM 0 HH12 ARG A 24 11.133 13.703 26.519 1.00 0.00 H new ATOM 0 HH21 ARG A 24 9.856 16.891 26.688 1.00 0.00 H new ATOM 0 HH22 ARG A 24 9.581 15.161 26.917 1.00 0.00 H new ATOM 383 N THR A 25 16.515 19.338 21.388 1.00 0.00 N ATOM 384 CA THR A 25 16.524 20.734 20.952 1.00 0.00 C ATOM 385 C THR A 25 17.734 21.057 20.081 1.00 0.00 C ATOM 386 O THR A 25 18.877 20.771 20.408 1.00 0.00 O ATOM 387 CB THR A 25 16.394 21.695 22.155 1.00 0.00 C ATOM 388 OG1 THR A 25 16.177 23.007 21.664 1.00 0.00 O ATOM 389 CG2 THR A 25 17.571 21.730 23.123 1.00 0.00 C ATOM 0 H THR A 25 17.443 18.915 21.408 1.00 0.00 H new ATOM 0 HA THR A 25 15.648 20.885 20.322 1.00 0.00 H new ATOM 0 HB THR A 25 15.558 21.307 22.737 1.00 0.00 H new ATOM 0 HG1 THR A 25 16.091 23.628 22.417 1.00 0.00 H new ATOM 0 HG21 THR A 25 17.363 22.440 23.924 1.00 0.00 H new ATOM 0 HG22 THR A 25 17.722 20.738 23.548 1.00 0.00 H new ATOM 0 HG23 THR A 25 18.471 22.038 22.591 1.00 0.00 H new ATOM 397 N ASN A 26 17.454 21.694 18.942 1.00 0.00 N ATOM 398 CA ASN A 26 18.408 22.184 17.925 1.00 0.00 C ATOM 399 C ASN A 26 18.231 23.700 17.657 1.00 0.00 C ATOM 400 O ASN A 26 19.139 24.356 17.179 1.00 0.00 O ATOM 401 CB ASN A 26 18.249 21.326 16.660 1.00 0.00 C ATOM 402 CG ASN A 26 16.828 21.339 16.110 1.00 0.00 C ATOM 403 OD1 ASN A 26 16.254 22.379 15.821 1.00 0.00 O ATOM 404 ND2 ASN A 26 16.173 20.202 16.019 1.00 0.00 N ATOM 0 H ASN A 26 16.490 21.899 18.681 1.00 0.00 H new ATOM 0 HA ASN A 26 19.430 22.079 18.290 1.00 0.00 H new ATOM 0 HB2 ASN A 26 18.934 21.688 15.893 1.00 0.00 H new ATOM 0 HB3 ASN A 26 18.537 20.299 16.885 1.00 0.00 H new ATOM 0 HD21 ASN A 26 15.201 20.197 15.711 1.00 0.00 H new ATOM 0 HD22 ASN A 26 16.637 19.325 16.256 1.00 0.00 H new ATOM 411 N THR A 27 17.082 24.251 18.042 1.00 0.00 N ATOM 412 CA THR A 27 16.636 25.652 17.872 1.00 0.00 C ATOM 413 C THR A 27 15.862 26.056 19.129 1.00 0.00 C ATOM 414 O THR A 27 14.724 25.634 19.341 1.00 0.00 O ATOM 415 CB THR A 27 15.795 25.821 16.588 1.00 0.00 C ATOM 416 OG1 THR A 27 14.945 24.726 16.325 1.00 0.00 O ATOM 417 CG2 THR A 27 16.691 25.976 15.358 1.00 0.00 C ATOM 0 H THR A 27 16.375 23.693 18.520 1.00 0.00 H new ATOM 0 HA THR A 27 17.496 26.310 17.752 1.00 0.00 H new ATOM 0 HB THR A 27 15.195 26.713 16.769 1.00 0.00 H new ATOM 0 HG1 THR A 27 15.485 23.926 16.154 1.00 0.00 H new ATOM 0 HG21 THR A 27 16.071 26.093 14.469 1.00 0.00 H new ATOM 0 HG22 THR A 27 17.324 26.855 15.478 1.00 0.00 H new ATOM 0 HG23 THR A 27 17.317 25.090 15.250 1.00 0.00 H new ATOM 425 N GLY A 28 16.482 26.861 19.998 1.00 0.00 N ATOM 426 CA GLY A 28 15.858 27.304 21.252 1.00 0.00 C ATOM 427 C GLY A 28 16.487 28.561 21.857 1.00 0.00 C ATOM 428 O GLY A 28 15.943 29.654 21.730 1.00 0.00 O ATOM 0 H GLY A 28 17.425 27.223 19.855 1.00 0.00 H new ATOM 0 HA2 GLY A 28 14.800 27.492 21.071 1.00 0.00 H new ATOM 0 HA3 GLY A 28 15.918 26.495 21.980 1.00 0.00 H new ATOM 432 N SER A 29 17.624 28.423 22.545 1.00 0.00 N ATOM 433 CA SER A 29 18.397 29.517 23.157 1.00 0.00 C ATOM 434 C SER A 29 19.857 29.086 23.372 1.00 0.00 C ATOM 435 O SER A 29 20.162 27.896 23.293 1.00 0.00 O ATOM 436 CB SER A 29 17.767 29.938 24.489 1.00 0.00 C ATOM 437 OG SER A 29 16.551 30.623 24.256 1.00 0.00 O ATOM 0 H SER A 29 18.052 27.510 22.699 1.00 0.00 H new ATOM 0 HA SER A 29 18.381 30.371 22.480 1.00 0.00 H new ATOM 0 HB2 SER A 29 17.586 29.060 25.108 1.00 0.00 H new ATOM 0 HB3 SER A 29 18.455 30.580 25.039 1.00 0.00 H new ATOM 0 HG SER A 29 16.267 30.480 23.329 1.00 0.00 H new ATOM 443 N GLY A 30 20.751 30.038 23.646 1.00 0.00 N ATOM 444 CA GLY A 30 22.182 29.810 23.839 1.00 0.00 C ATOM 445 C GLY A 30 22.999 30.989 23.315 1.00 0.00 C ATOM 446 O GLY A 30 22.572 32.132 23.445 1.00 0.00 O ATOM 0 H GLY A 30 20.489 31.019 23.742 1.00 0.00 H new ATOM 0 HA2 GLY A 30 22.391 29.661 24.898 1.00 0.00 H new ATOM 0 HA3 GLY A 30 22.481 28.898 23.323 1.00 0.00 H new ATOM 450 N THR A 31 24.169 30.721 22.732 1.00 0.00 N ATOM 451 CA THR A 31 25.054 31.740 22.134 1.00 0.00 C ATOM 452 C THR A 31 25.347 31.416 20.655 1.00 0.00 C ATOM 453 O THR A 31 25.883 30.342 20.377 1.00 0.00 O ATOM 454 CB THR A 31 26.331 31.942 22.959 1.00 0.00 C ATOM 455 OG1 THR A 31 27.126 32.926 22.335 1.00 0.00 O ATOM 456 CG2 THR A 31 27.211 30.709 23.175 1.00 0.00 C ATOM 0 H THR A 31 24.541 29.774 22.657 1.00 0.00 H new ATOM 0 HA THR A 31 24.528 32.695 22.154 1.00 0.00 H new ATOM 0 HB THR A 31 25.970 32.225 23.948 1.00 0.00 H new ATOM 0 HG1 THR A 31 27.945 33.064 22.856 1.00 0.00 H new ATOM 0 HG21 THR A 31 28.081 30.983 23.772 1.00 0.00 H new ATOM 0 HG22 THR A 31 26.640 29.941 23.697 1.00 0.00 H new ATOM 0 HG23 THR A 31 27.540 30.323 22.210 1.00 0.00 H new ATOM 464 N PRO A 32 24.982 32.286 19.685 1.00 0.00 N ATOM 465 CA PRO A 32 25.242 32.056 18.258 1.00 0.00 C ATOM 466 C PRO A 32 26.708 31.681 17.940 1.00 0.00 C ATOM 467 O PRO A 32 26.947 30.856 17.064 1.00 0.00 O ATOM 468 CB PRO A 32 24.817 33.347 17.541 1.00 0.00 C ATOM 469 CG PRO A 32 23.782 33.951 18.486 1.00 0.00 C ATOM 470 CD PRO A 32 24.318 33.566 19.865 1.00 0.00 C ATOM 0 HA PRO A 32 24.675 31.191 17.915 1.00 0.00 H new ATOM 0 HB2 PRO A 32 25.662 34.019 17.388 1.00 0.00 H new ATOM 0 HB3 PRO A 32 24.392 33.140 16.559 1.00 0.00 H new ATOM 0 HG2 PRO A 32 23.708 35.032 18.368 1.00 0.00 H new ATOM 0 HG3 PRO A 32 22.787 33.543 18.310 1.00 0.00 H new ATOM 0 HD2 PRO A 32 25.012 34.318 20.239 1.00 0.00 H new ATOM 0 HD3 PRO A 32 23.509 33.489 20.592 1.00 0.00 H new HETATM 478 N NH2 A 33 27.698 32.274 18.617 1.00 0.00 N TER 481 NH2 A 33