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 13 SER OG : rot -80:sc= 0.0337 USER MOD Set 1.2: A 17 HIS : no HD1:sc= -0.215 X(o=-0.18,f=0) USER MOD Set 2.1: A 3 ASN : amide:sc= 1.19 K(o=2.2,f=1) USER MOD Set 2.2: A 5 SER OG : rot 180:sc= 0.248 USER MOD Set 2.3: A 6 THR OG1 : rot 157:sc= 0.811 USER MOD Single : A 1 CYS N :NH3+ 149:sc= 0.0121 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.091 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc= -0.0034 X(o=-0.0034,f=-0.25) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 21 THR OG1 : rot 83:sc= 1.26 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot -128:sc= 1.21 USER MOD Single : A 26 ASN : amide:sc=-0.00123 K(o=-0.0012,f=-2.2!) USER MOD Single : A 27 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 42.897 30.499 23.752 1.00 0.00 N ATOM 2 CA CYS A 1 43.395 29.133 24.034 1.00 0.00 C ATOM 3 C CYS A 1 44.688 29.226 24.846 1.00 0.00 C ATOM 4 O CYS A 1 45.556 30.010 24.493 1.00 0.00 O ATOM 5 CB CYS A 1 43.648 28.332 22.761 1.00 0.00 C ATOM 6 SG CYS A 1 44.516 26.752 22.982 1.00 0.00 S ATOM 0 H1 CYS A 1 42.395 30.504 22.841 1.00 0.00 H new ATOM 0 H2 CYS A 1 42.247 30.794 24.508 1.00 0.00 H new ATOM 0 H3 CYS A 1 43.700 31.159 23.708 1.00 0.00 H new ATOM 0 HA CYS A 1 42.624 28.610 24.599 1.00 0.00 H new ATOM 0 HB2 CYS A 1 42.689 28.134 22.282 1.00 0.00 H new ATOM 0 HB3 CYS A 1 44.226 28.950 22.074 1.00 0.00 H new ATOM 11 N SER A 2 44.835 28.426 25.898 1.00 0.00 N ATOM 12 CA SER A 2 46.035 28.376 26.770 1.00 0.00 C ATOM 13 C SER A 2 46.811 27.090 26.568 1.00 0.00 C ATOM 14 O SER A 2 47.861 27.115 25.951 1.00 0.00 O ATOM 15 CB SER A 2 45.635 28.579 28.251 1.00 0.00 C ATOM 16 OG SER A 2 44.611 27.676 28.597 1.00 0.00 O ATOM 0 H SER A 2 44.109 27.770 26.187 1.00 0.00 H new ATOM 0 HA SER A 2 46.698 29.193 26.488 1.00 0.00 H new ATOM 0 HB2 SER A 2 46.501 28.426 28.895 1.00 0.00 H new ATOM 0 HB3 SER A 2 45.298 29.603 28.409 1.00 0.00 H new ATOM 0 HG SER A 2 44.363 27.807 29.536 1.00 0.00 H new ATOM 22 N ASN A 3 46.288 25.939 27.015 1.00 0.00 N ATOM 23 CA ASN A 3 46.908 24.610 26.841 1.00 0.00 C ATOM 24 C ASN A 3 46.266 23.849 25.648 1.00 0.00 C ATOM 25 O ASN A 3 45.101 23.468 25.739 1.00 0.00 O ATOM 26 CB ASN A 3 46.789 23.824 28.135 1.00 0.00 C ATOM 27 CG ASN A 3 47.418 22.456 27.951 1.00 0.00 C ATOM 28 OD1 ASN A 3 48.525 22.333 27.458 1.00 0.00 O ATOM 29 ND2 ASN A 3 46.711 21.385 28.217 1.00 0.00 N ATOM 0 H ASN A 3 45.402 25.901 27.519 1.00 0.00 H new ATOM 0 HA ASN A 3 47.965 24.735 26.607 1.00 0.00 H new ATOM 0 HB2 ASN A 3 47.285 24.359 28.945 1.00 0.00 H new ATOM 0 HB3 ASN A 3 45.741 23.720 28.416 1.00 0.00 H new ATOM 0 HD21 ASN A 3 47.089 20.460 28.011 1.00 0.00 H new ATOM 0 HD22 ASN A 3 45.783 21.476 28.630 1.00 0.00 H new ATOM 36 N LEU A 4 47.045 23.610 24.585 1.00 0.00 N ATOM 37 CA LEU A 4 46.638 22.915 23.362 1.00 0.00 C ATOM 38 C LEU A 4 45.763 21.676 23.557 1.00 0.00 C ATOM 39 O LEU A 4 44.675 21.621 22.986 1.00 0.00 O ATOM 40 CB LEU A 4 47.869 22.606 22.485 1.00 0.00 C ATOM 41 CG LEU A 4 48.279 23.749 21.542 1.00 0.00 C ATOM 42 CD1 LEU A 4 49.654 23.461 20.936 1.00 0.00 C ATOM 43 CD2 LEU A 4 47.289 23.921 20.384 1.00 0.00 C ATOM 0 H LEU A 4 48.019 23.910 24.555 1.00 0.00 H new ATOM 0 HA LEU A 4 45.980 23.615 22.847 1.00 0.00 H new ATOM 0 HB2 LEU A 4 48.711 22.367 23.134 1.00 0.00 H new ATOM 0 HB3 LEU A 4 47.662 21.717 21.890 1.00 0.00 H new ATOM 0 HG LEU A 4 48.294 24.660 22.140 1.00 0.00 H new ATOM 0 HD11 LEU A 4 49.936 24.276 20.269 1.00 0.00 H new ATOM 0 HD12 LEU A 4 50.392 23.373 21.733 1.00 0.00 H new ATOM 0 HD13 LEU A 4 49.615 22.529 20.373 1.00 0.00 H new ATOM 0 HD21 LEU A 4 47.617 24.739 19.743 1.00 0.00 H new ATOM 0 HD22 LEU A 4 47.245 23.000 19.803 1.00 0.00 H new ATOM 0 HD23 LEU A 4 46.300 24.147 20.782 1.00 0.00 H new ATOM 55 N SER A 5 46.210 20.676 24.326 1.00 0.00 N ATOM 56 CA SER A 5 45.424 19.437 24.545 1.00 0.00 C ATOM 57 C SER A 5 44.047 19.742 25.141 1.00 0.00 C ATOM 58 O SER A 5 43.043 19.265 24.617 1.00 0.00 O ATOM 59 CB SER A 5 46.199 18.408 25.369 1.00 0.00 C ATOM 60 OG SER A 5 46.659 18.941 26.595 1.00 0.00 O ATOM 0 H SER A 5 47.108 20.692 24.809 1.00 0.00 H new ATOM 0 HA SER A 5 45.252 18.985 23.568 1.00 0.00 H new ATOM 0 HB2 SER A 5 45.560 17.547 25.566 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.049 18.048 24.790 1.00 0.00 H new ATOM 0 HG SER A 5 47.147 18.250 27.090 1.00 0.00 H new ATOM 66 N THR A 6 43.974 20.583 26.185 1.00 0.00 N ATOM 67 CA THR A 6 42.685 20.980 26.785 1.00 0.00 C ATOM 68 C THR A 6 41.835 21.796 25.809 1.00 0.00 C ATOM 69 O THR A 6 40.618 21.634 25.814 1.00 0.00 O ATOM 70 CB THR A 6 42.818 21.731 28.120 1.00 0.00 C ATOM 71 OG1 THR A 6 43.936 21.311 28.871 1.00 0.00 O ATOM 72 CG2 THR A 6 41.615 21.439 29.020 1.00 0.00 C ATOM 0 H THR A 6 44.789 21.002 26.632 1.00 0.00 H new ATOM 0 HA THR A 6 42.180 20.039 27.005 1.00 0.00 H new ATOM 0 HB THR A 6 42.904 22.783 27.849 1.00 0.00 H new ATOM 0 HG1 THR A 6 44.197 22.021 29.494 1.00 0.00 H new ATOM 0 HG21 THR A 6 41.725 21.978 29.961 1.00 0.00 H new ATOM 0 HG22 THR A 6 40.701 21.762 28.522 1.00 0.00 H new ATOM 0 HG23 THR A 6 41.561 20.369 29.219 1.00 0.00 H new ATOM 80 N CYS A 7 42.440 22.595 24.913 1.00 0.00 N ATOM 81 CA CYS A 7 41.712 23.364 23.897 1.00 0.00 C ATOM 82 C CYS A 7 40.979 22.428 22.920 1.00 0.00 C ATOM 83 O CYS A 7 39.842 22.718 22.539 1.00 0.00 O ATOM 84 CB CYS A 7 42.639 24.349 23.180 1.00 0.00 C ATOM 85 SG CYS A 7 43.339 25.657 24.231 1.00 0.00 S ATOM 0 H CYS A 7 43.451 22.724 24.876 1.00 0.00 H new ATOM 0 HA CYS A 7 40.949 23.960 24.398 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.459 23.790 22.729 1.00 0.00 H new ATOM 0 HB3 CYS A 7 42.086 24.816 22.365 1.00 0.00 H new ATOM 90 N VAL A 8 41.606 21.305 22.518 1.00 0.00 N ATOM 91 CA VAL A 8 40.965 20.302 21.633 1.00 0.00 C ATOM 92 C VAL A 8 39.858 19.605 22.420 1.00 0.00 C ATOM 93 O VAL A 8 38.748 19.477 21.932 1.00 0.00 O ATOM 94 CB VAL A 8 41.955 19.281 21.048 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.236 18.316 20.093 1.00 0.00 C ATOM 96 CG2 VAL A 8 43.056 19.969 20.241 1.00 0.00 C ATOM 0 H VAL A 8 42.559 21.066 22.791 1.00 0.00 H new ATOM 0 HA VAL A 8 40.552 20.825 20.771 1.00 0.00 H new ATOM 0 HB VAL A 8 42.386 18.746 21.894 1.00 0.00 H new ATOM 0 HG11 VAL A 8 41.953 17.601 19.690 1.00 0.00 H new ATOM 0 HG12 VAL A 8 40.457 17.781 20.635 1.00 0.00 H new ATOM 0 HG13 VAL A 8 40.787 18.880 19.276 1.00 0.00 H new ATOM 0 HG21 VAL A 8 43.738 19.218 19.842 1.00 0.00 H new ATOM 0 HG22 VAL A 8 42.609 20.527 19.418 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.607 20.653 20.887 1.00 0.00 H new ATOM 106 N LEU A 9 40.131 19.244 23.692 1.00 0.00 N ATOM 107 CA LEU A 9 39.154 18.613 24.608 1.00 0.00 C ATOM 108 C LEU A 9 37.942 19.548 24.746 1.00 0.00 C ATOM 109 O LEU A 9 36.800 19.091 24.769 1.00 0.00 O ATOM 110 CB LEU A 9 39.814 18.259 25.905 1.00 0.00 C ATOM 111 CG LEU A 9 40.116 16.759 26.053 1.00 0.00 C ATOM 112 CD1 LEU A 9 41.385 16.519 26.865 1.00 0.00 C ATOM 113 CD2 LEU A 9 38.949 16.035 26.726 1.00 0.00 C ATOM 0 H LEU A 9 41.047 19.384 24.118 1.00 0.00 H new ATOM 0 HA LEU A 9 38.785 17.668 24.209 1.00 0.00 H new ATOM 0 HB2 LEU A 9 40.745 18.819 25.994 1.00 0.00 H new ATOM 0 HB3 LEU A 9 39.172 18.575 26.728 1.00 0.00 H new ATOM 0 HG LEU A 9 40.262 16.363 25.048 1.00 0.00 H new ATOM 0 HD11 LEU A 9 41.566 15.447 26.949 1.00 0.00 H new ATOM 0 HD12 LEU A 9 42.231 16.992 26.367 1.00 0.00 H new ATOM 0 HD13 LEU A 9 41.266 16.945 27.861 1.00 0.00 H new ATOM 0 HD21 LEU A 9 39.184 14.975 26.821 1.00 0.00 H new ATOM 0 HD22 LEU A 9 38.780 16.459 27.716 1.00 0.00 H new ATOM 0 HD23 LEU A 9 38.050 16.154 26.122 1.00 0.00 H new ATOM 125 N GLY A 10 38.147 20.863 24.756 1.00 0.00 N ATOM 126 CA GLY A 10 37.067 21.872 24.864 1.00 0.00 C ATOM 127 C GLY A 10 36.185 21.780 23.593 1.00 0.00 C ATOM 128 O GLY A 10 34.976 21.868 23.704 1.00 0.00 O ATOM 0 H GLY A 10 39.077 21.276 24.689 1.00 0.00 H new ATOM 0 HA2 GLY A 10 36.467 21.692 25.756 1.00 0.00 H new ATOM 0 HA3 GLY A 10 37.490 22.872 24.961 1.00 0.00 H new ATOM 132 N LYS A 11 36.790 21.678 22.391 1.00 0.00 N ATOM 133 CA LYS A 11 36.045 21.555 21.116 1.00 0.00 C ATOM 134 C LYS A 11 35.226 20.232 21.131 1.00 0.00 C ATOM 135 O LYS A 11 34.046 20.276 20.805 1.00 0.00 O ATOM 136 CB LYS A 11 36.987 21.567 19.898 1.00 0.00 C ATOM 137 CG LYS A 11 37.679 22.928 19.650 1.00 0.00 C ATOM 138 CD LYS A 11 36.712 23.994 19.108 1.00 0.00 C ATOM 139 CE LYS A 11 37.432 25.295 18.734 1.00 0.00 C ATOM 140 NZ LYS A 11 37.989 25.983 19.924 1.00 0.00 N ATOM 0 H LYS A 11 37.803 21.678 22.275 1.00 0.00 H new ATOM 0 HA LYS A 11 35.380 22.414 21.027 1.00 0.00 H new ATOM 0 HB2 LYS A 11 37.751 20.802 20.036 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.418 21.293 19.009 1.00 0.00 H new ATOM 0 HG2 LYS A 11 38.119 23.283 20.582 1.00 0.00 H new ATOM 0 HG3 LYS A 11 38.497 22.792 18.943 1.00 0.00 H new ATOM 0 HD2 LYS A 11 36.196 23.602 18.232 1.00 0.00 H new ATOM 0 HD3 LYS A 11 35.950 24.206 19.858 1.00 0.00 H new ATOM 0 HE2 LYS A 11 38.237 25.075 18.032 1.00 0.00 H new ATOM 0 HE3 LYS A 11 36.736 25.960 18.223 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 38.467 26.858 19.627 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 37.219 26.216 20.583 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 38.672 25.358 20.398 1.00 0.00 H new ATOM 154 N LEU A 12 35.823 19.121 21.598 1.00 0.00 N ATOM 155 CA LEU A 12 35.143 17.841 21.727 1.00 0.00 C ATOM 156 C LEU A 12 33.970 17.997 22.713 1.00 0.00 C ATOM 157 O LEU A 12 32.866 17.537 22.441 1.00 0.00 O ATOM 158 CB LEU A 12 36.141 16.742 22.171 1.00 0.00 C ATOM 159 CG LEU A 12 37.190 16.396 21.107 1.00 0.00 C ATOM 160 CD1 LEU A 12 38.286 15.532 21.732 1.00 0.00 C ATOM 161 CD2 LEU A 12 36.595 15.626 19.933 1.00 0.00 C ATOM 0 H LEU A 12 36.798 19.097 21.896 1.00 0.00 H new ATOM 0 HA LEU A 12 34.741 17.529 20.763 1.00 0.00 H new ATOM 0 HB2 LEU A 12 36.650 17.070 23.077 1.00 0.00 H new ATOM 0 HB3 LEU A 12 35.585 15.840 22.427 1.00 0.00 H new ATOM 0 HG LEU A 12 37.589 17.340 20.735 1.00 0.00 H new ATOM 0 HD11 LEU A 12 39.031 15.286 20.976 1.00 0.00 H new ATOM 0 HD12 LEU A 12 38.762 16.080 22.546 1.00 0.00 H new ATOM 0 HD13 LEU A 12 37.847 14.613 22.121 1.00 0.00 H new ATOM 0 HD21 LEU A 12 37.378 15.405 19.208 1.00 0.00 H new ATOM 0 HD22 LEU A 12 36.160 14.693 20.292 1.00 0.00 H new ATOM 0 HD23 LEU A 12 35.820 16.228 19.458 1.00 0.00 H new ATOM 173 N SER A 13 34.160 18.755 23.804 1.00 0.00 N ATOM 174 CA SER A 13 33.117 19.028 24.808 1.00 0.00 C ATOM 175 C SER A 13 31.998 19.821 24.156 1.00 0.00 C ATOM 176 O SER A 13 30.826 19.529 24.386 1.00 0.00 O ATOM 177 CB SER A 13 33.683 19.767 26.024 1.00 0.00 C ATOM 178 OG SER A 13 32.902 19.525 27.186 1.00 0.00 O ATOM 0 H SER A 13 35.052 19.201 24.017 1.00 0.00 H new ATOM 0 HA SER A 13 32.723 18.080 25.174 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.710 19.447 26.201 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.713 20.837 25.820 1.00 0.00 H new ATOM 0 HG SER A 13 32.110 20.103 27.174 1.00 0.00 H new ATOM 184 N GLN A 14 32.297 20.833 23.301 1.00 0.00 N ATOM 185 CA GLN A 14 31.301 21.643 22.580 1.00 0.00 C ATOM 186 C GLN A 14 30.429 20.732 21.682 1.00 0.00 C ATOM 187 O GLN A 14 29.216 20.930 21.603 1.00 0.00 O ATOM 188 CB GLN A 14 31.956 22.729 21.723 1.00 0.00 C ATOM 189 CG GLN A 14 32.526 23.924 22.505 1.00 0.00 C ATOM 190 CD GLN A 14 33.326 24.864 21.598 1.00 0.00 C ATOM 191 OE1 GLN A 14 34.513 25.098 21.776 1.00 0.00 O ATOM 192 NE2 GLN A 14 32.720 25.453 20.585 1.00 0.00 N ATOM 0 H GLN A 14 33.257 21.108 23.095 1.00 0.00 H new ATOM 0 HA GLN A 14 30.679 22.136 23.327 1.00 0.00 H new ATOM 0 HB2 GLN A 14 32.761 22.276 21.144 1.00 0.00 H new ATOM 0 HB3 GLN A 14 31.220 23.100 21.010 1.00 0.00 H new ATOM 0 HG2 GLN A 14 31.710 24.476 22.972 1.00 0.00 H new ATOM 0 HG3 GLN A 14 33.167 23.561 23.309 1.00 0.00 H new ATOM 0 HE21 GLN A 14 31.730 25.278 20.411 1.00 0.00 H new ATOM 0 HE22 GLN A 14 33.241 26.084 19.976 1.00 0.00 H new ATOM 201 N GLU A 15 31.037 19.739 21.025 1.00 0.00 N ATOM 202 CA GLU A 15 30.329 18.761 20.174 1.00 0.00 C ATOM 203 C GLU A 15 29.455 17.847 21.049 1.00 0.00 C ATOM 204 O GLU A 15 28.278 17.666 20.745 1.00 0.00 O ATOM 205 CB GLU A 15 31.306 17.926 19.328 1.00 0.00 C ATOM 206 CG GLU A 15 31.807 18.727 18.120 1.00 0.00 C ATOM 207 CD GLU A 15 32.822 17.944 17.263 1.00 0.00 C ATOM 208 OE1 GLU A 15 32.764 16.690 17.254 1.00 0.00 O ATOM 209 OE2 GLU A 15 33.635 18.628 16.598 1.00 0.00 O ATOM 0 H GLU A 15 32.044 19.585 21.066 1.00 0.00 H new ATOM 0 HA GLU A 15 29.694 19.313 19.482 1.00 0.00 H new ATOM 0 HB2 GLU A 15 32.153 17.618 19.941 1.00 0.00 H new ATOM 0 HB3 GLU A 15 30.812 17.016 18.987 1.00 0.00 H new ATOM 0 HG2 GLU A 15 30.957 19.010 17.500 1.00 0.00 H new ATOM 0 HG3 GLU A 15 32.269 19.651 18.469 1.00 0.00 H new ATOM 216 N LEU A 16 29.991 17.320 22.155 1.00 0.00 N ATOM 217 CA LEU A 16 29.264 16.477 23.110 1.00 0.00 C ATOM 218 C LEU A 16 28.050 17.230 23.680 1.00 0.00 C ATOM 219 O LEU A 16 26.939 16.718 23.579 1.00 0.00 O ATOM 220 CB LEU A 16 30.220 16.000 24.216 1.00 0.00 C ATOM 221 CG LEU A 16 31.177 14.881 23.753 1.00 0.00 C ATOM 222 CD1 LEU A 16 32.356 14.749 24.720 1.00 0.00 C ATOM 223 CD2 LEU A 16 30.467 13.527 23.687 1.00 0.00 C ATOM 0 H LEU A 16 30.965 17.471 22.417 1.00 0.00 H new ATOM 0 HA LEU A 16 28.880 15.595 22.597 1.00 0.00 H new ATOM 0 HB2 LEU A 16 30.807 16.847 24.570 1.00 0.00 H new ATOM 0 HB3 LEU A 16 29.635 15.641 25.063 1.00 0.00 H new ATOM 0 HG LEU A 16 31.528 15.156 22.758 1.00 0.00 H new ATOM 0 HD11 LEU A 16 33.020 13.955 24.378 1.00 0.00 H new ATOM 0 HD12 LEU A 16 32.904 15.690 24.756 1.00 0.00 H new ATOM 0 HD13 LEU A 16 31.985 14.507 25.716 1.00 0.00 H new ATOM 0 HD21 LEU A 16 31.171 12.763 23.357 1.00 0.00 H new ATOM 0 HD22 LEU A 16 30.086 13.268 24.675 1.00 0.00 H new ATOM 0 HD23 LEU A 16 29.638 13.585 22.982 1.00 0.00 H new ATOM 235 N HIS A 17 28.224 18.459 24.166 1.00 0.00 N ATOM 236 CA HIS A 17 27.120 19.283 24.681 1.00 0.00 C ATOM 237 C HIS A 17 25.990 19.441 23.646 1.00 0.00 C ATOM 238 O HIS A 17 24.856 19.078 23.965 1.00 0.00 O ATOM 239 CB HIS A 17 27.627 20.693 25.101 1.00 0.00 C ATOM 240 CG HIS A 17 28.410 20.748 26.400 1.00 0.00 C ATOM 241 ND1 HIS A 17 27.921 20.494 27.666 1.00 0.00 N ATOM 242 CD2 HIS A 17 29.699 21.192 26.547 1.00 0.00 C ATOM 243 CE1 HIS A 17 28.912 20.753 28.543 1.00 0.00 C ATOM 244 NE2 HIS A 17 30.022 21.162 27.906 1.00 0.00 N ATOM 0 H HIS A 17 29.135 18.916 24.216 1.00 0.00 H new ATOM 0 HA HIS A 17 26.723 18.763 25.553 1.00 0.00 H new ATOM 0 HB2 HIS A 17 28.255 21.086 24.302 1.00 0.00 H new ATOM 0 HB3 HIS A 17 26.767 21.358 25.187 1.00 0.00 H new ATOM 0 HD2 HIS A 17 30.353 21.510 25.749 1.00 0.00 H new ATOM 0 HE1 HIS A 17 28.825 20.646 29.614 1.00 0.00 H new ATOM 0 HE2 HIS A 17 30.919 21.402 28.329 1.00 0.00 H new ATOM 252 N LYS A 18 26.292 19.895 22.414 1.00 0.00 N ATOM 253 CA LYS A 18 25.257 20.051 21.373 1.00 0.00 C ATOM 254 C LYS A 18 24.639 18.719 20.926 1.00 0.00 C ATOM 255 O LYS A 18 23.527 18.726 20.412 1.00 0.00 O ATOM 256 CB LYS A 18 25.730 20.987 20.230 1.00 0.00 C ATOM 257 CG LYS A 18 26.830 20.456 19.308 1.00 0.00 C ATOM 258 CD LYS A 18 27.425 21.593 18.456 1.00 0.00 C ATOM 259 CE LYS A 18 28.590 21.122 17.576 1.00 0.00 C ATOM 260 NZ LYS A 18 29.182 22.237 16.792 1.00 0.00 N ATOM 0 H LYS A 18 27.232 20.157 22.117 1.00 0.00 H new ATOM 0 HA LYS A 18 24.412 20.569 21.825 1.00 0.00 H new ATOM 0 HB2 LYS A 18 24.864 21.236 19.616 1.00 0.00 H new ATOM 0 HB3 LYS A 18 26.082 21.917 20.677 1.00 0.00 H new ATOM 0 HG2 LYS A 18 27.616 19.991 19.903 1.00 0.00 H new ATOM 0 HG3 LYS A 18 26.423 19.682 18.657 1.00 0.00 H new ATOM 0 HD2 LYS A 18 26.644 22.015 17.823 1.00 0.00 H new ATOM 0 HD3 LYS A 18 27.770 22.392 19.112 1.00 0.00 H new ATOM 0 HE2 LYS A 18 29.359 20.672 18.203 1.00 0.00 H new ATOM 0 HE3 LYS A 18 28.239 20.346 16.895 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 29.965 21.875 16.211 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 28.455 22.651 16.174 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 29.540 22.966 17.441 1.00 0.00 H new ATOM 274 N LEU A 19 25.306 17.584 21.150 1.00 0.00 N ATOM 275 CA LEU A 19 24.802 16.239 20.832 1.00 0.00 C ATOM 276 C LEU A 19 23.915 15.728 21.970 1.00 0.00 C ATOM 277 O LEU A 19 22.931 15.038 21.729 1.00 0.00 O ATOM 278 CB LEU A 19 25.967 15.289 20.513 1.00 0.00 C ATOM 279 CG LEU A 19 25.531 13.885 20.079 1.00 0.00 C ATOM 280 CD1 LEU A 19 24.686 13.904 18.804 1.00 0.00 C ATOM 281 CD2 LEU A 19 26.769 13.026 19.814 1.00 0.00 C ATOM 0 H LEU A 19 26.236 17.571 21.568 1.00 0.00 H new ATOM 0 HA LEU A 19 24.182 16.284 19.937 1.00 0.00 H new ATOM 0 HB2 LEU A 19 26.574 15.729 19.722 1.00 0.00 H new ATOM 0 HB3 LEU A 19 26.603 15.204 21.394 1.00 0.00 H new ATOM 0 HG LEU A 19 24.926 13.475 20.888 1.00 0.00 H new ATOM 0 HD11 LEU A 19 24.403 12.885 18.540 1.00 0.00 H new ATOM 0 HD12 LEU A 19 23.788 14.498 18.972 1.00 0.00 H new ATOM 0 HD13 LEU A 19 25.264 14.343 17.991 1.00 0.00 H new ATOM 0 HD21 LEU A 19 26.460 12.027 19.505 1.00 0.00 H new ATOM 0 HD22 LEU A 19 27.366 13.482 19.024 1.00 0.00 H new ATOM 0 HD23 LEU A 19 27.365 12.956 20.724 1.00 0.00 H new ATOM 293 N GLN A 20 24.233 16.066 23.224 1.00 0.00 N ATOM 294 CA GLN A 20 23.444 15.709 24.429 1.00 0.00 C ATOM 295 C GLN A 20 22.095 16.454 24.405 1.00 0.00 C ATOM 296 O GLN A 20 21.044 15.861 24.665 1.00 0.00 O ATOM 297 CB GLN A 20 24.232 16.067 25.709 1.00 0.00 C ATOM 298 CG GLN A 20 25.382 15.092 25.999 1.00 0.00 C ATOM 299 CD GLN A 20 26.328 15.634 27.074 1.00 0.00 C ATOM 300 OE1 GLN A 20 27.299 16.328 26.817 1.00 0.00 O ATOM 301 NE2 GLN A 20 26.077 15.375 28.338 1.00 0.00 N ATOM 0 H GLN A 20 25.067 16.610 23.445 1.00 0.00 H new ATOM 0 HA GLN A 20 23.257 14.635 24.428 1.00 0.00 H new ATOM 0 HB2 GLN A 20 24.634 17.075 25.611 1.00 0.00 H new ATOM 0 HB3 GLN A 20 23.549 16.077 26.558 1.00 0.00 H new ATOM 0 HG2 GLN A 20 24.974 14.134 26.323 1.00 0.00 H new ATOM 0 HG3 GLN A 20 25.942 14.906 25.082 1.00 0.00 H new ATOM 0 HE21 GLN A 20 25.274 14.799 28.591 1.00 0.00 H new ATOM 0 HE22 GLN A 20 26.685 15.750 29.066 1.00 0.00 H new ATOM 310 N THR A 21 22.087 17.742 24.039 1.00 0.00 N ATOM 311 CA THR A 21 20.873 18.584 23.994 1.00 0.00 C ATOM 312 C THR A 21 20.067 18.384 22.697 1.00 0.00 C ATOM 313 O THR A 21 18.902 18.783 22.652 1.00 0.00 O ATOM 314 CB THR A 21 21.234 20.074 24.101 1.00 0.00 C ATOM 315 OG1 THR A 21 22.115 20.460 23.073 1.00 0.00 O ATOM 316 CG2 THR A 21 21.897 20.446 25.431 1.00 0.00 C ATOM 0 H THR A 21 22.932 18.240 23.761 1.00 0.00 H new ATOM 0 HA THR A 21 20.263 18.275 24.843 1.00 0.00 H new ATOM 0 HB THR A 21 20.281 20.597 24.022 1.00 0.00 H new ATOM 0 HG1 THR A 21 21.603 20.659 22.261 1.00 0.00 H new ATOM 0 HG21 THR A 21 22.125 21.512 25.438 1.00 0.00 H new ATOM 0 HG22 THR A 21 21.219 20.214 26.253 1.00 0.00 H new ATOM 0 HG23 THR A 21 22.819 19.877 25.550 1.00 0.00 H new ATOM 324 N TYR A 22 20.672 17.761 21.670 1.00 0.00 N ATOM 325 CA TYR A 22 20.125 17.517 20.331 1.00 0.00 C ATOM 326 C TYR A 22 18.597 17.293 20.221 1.00 0.00 C ATOM 327 O TYR A 22 17.990 18.031 19.446 1.00 0.00 O ATOM 328 CB TYR A 22 20.970 16.445 19.635 1.00 0.00 C ATOM 329 CG TYR A 22 20.794 16.301 18.138 1.00 0.00 C ATOM 330 CD1 TYR A 22 19.857 15.385 17.615 1.00 0.00 C ATOM 331 CD2 TYR A 22 21.639 17.015 17.263 1.00 0.00 C ATOM 332 CE1 TYR A 22 19.766 15.185 16.224 1.00 0.00 C ATOM 333 CE2 TYR A 22 21.551 16.818 15.870 1.00 0.00 C ATOM 334 CZ TYR A 22 20.617 15.893 15.351 1.00 0.00 C ATOM 335 OH TYR A 22 20.532 15.679 14.013 1.00 0.00 O ATOM 0 H TYR A 22 21.618 17.392 21.764 1.00 0.00 H new ATOM 0 HA TYR A 22 20.212 18.460 19.792 1.00 0.00 H new ATOM 0 HB2 TYR A 22 22.020 16.658 19.834 1.00 0.00 H new ATOM 0 HB3 TYR A 22 20.746 15.483 20.097 1.00 0.00 H new ATOM 0 HD1 TYR A 22 19.209 14.836 18.282 1.00 0.00 H new ATOM 0 HD2 TYR A 22 22.357 17.716 17.662 1.00 0.00 H new ATOM 0 HE1 TYR A 22 19.043 14.488 15.825 1.00 0.00 H new ATOM 0 HE2 TYR A 22 22.195 17.372 15.202 1.00 0.00 H new ATOM 0 HH TYR A 22 21.185 16.244 13.549 1.00 0.00 H new ATOM 345 N PRO A 23 17.935 16.375 20.971 1.00 0.00 N ATOM 346 CA PRO A 23 16.482 16.161 20.912 1.00 0.00 C ATOM 347 C PRO A 23 15.606 17.367 21.331 1.00 0.00 C ATOM 348 O PRO A 23 14.383 17.289 21.224 1.00 0.00 O ATOM 349 CB PRO A 23 16.207 14.953 21.809 1.00 0.00 C ATOM 350 CG PRO A 23 17.550 14.242 21.910 1.00 0.00 C ATOM 351 CD PRO A 23 18.524 15.414 21.899 1.00 0.00 C ATOM 0 HA PRO A 23 16.200 16.005 19.871 1.00 0.00 H new ATOM 0 HB2 PRO A 23 15.846 15.261 22.790 1.00 0.00 H new ATOM 0 HB3 PRO A 23 15.445 14.303 21.378 1.00 0.00 H new ATOM 0 HG2 PRO A 23 17.632 13.651 22.822 1.00 0.00 H new ATOM 0 HG3 PRO A 23 17.717 13.563 21.074 1.00 0.00 H new ATOM 0 HD2 PRO A 23 18.639 15.843 22.894 1.00 0.00 H new ATOM 0 HD3 PRO A 23 19.515 15.102 21.570 1.00 0.00 H new ATOM 359 N ARG A 24 16.192 18.457 21.842 1.00 0.00 N ATOM 360 CA ARG A 24 15.499 19.684 22.295 1.00 0.00 C ATOM 361 C ARG A 24 16.158 20.971 21.799 1.00 0.00 C ATOM 362 O ARG A 24 15.487 21.995 21.696 1.00 0.00 O ATOM 363 CB ARG A 24 15.334 19.680 23.826 1.00 0.00 C ATOM 364 CG ARG A 24 14.081 20.404 24.354 1.00 0.00 C ATOM 365 CD ARG A 24 12.783 19.657 24.006 1.00 0.00 C ATOM 366 NE ARG A 24 11.598 20.256 24.659 1.00 0.00 N ATOM 367 CZ ARG A 24 10.325 20.104 24.321 1.00 0.00 C ATOM 368 NH1 ARG A 24 9.950 19.352 23.319 1.00 0.00 N ATOM 369 NH2 ARG A 24 9.383 20.707 24.987 1.00 0.00 N ATOM 0 H ARG A 24 17.204 18.517 21.959 1.00 0.00 H new ATOM 0 HA ARG A 24 14.509 19.671 21.840 1.00 0.00 H new ATOM 0 HB2 ARG A 24 15.308 18.646 24.170 1.00 0.00 H new ATOM 0 HB3 ARG A 24 16.215 20.142 24.271 1.00 0.00 H new ATOM 0 HG2 ARG A 24 14.156 20.512 25.436 1.00 0.00 H new ATOM 0 HG3 ARG A 24 14.042 21.410 23.935 1.00 0.00 H new ATOM 0 HD2 ARG A 24 12.641 19.663 22.925 1.00 0.00 H new ATOM 0 HD3 ARG A 24 12.874 18.614 24.310 1.00 0.00 H new ATOM 0 HE ARG A 24 11.782 20.856 25.463 1.00 0.00 H new ATOM 0 HH11 ARG A 24 10.648 18.856 22.765 1.00 0.00 H new ATOM 0 HH12 ARG A 24 8.960 19.262 23.092 1.00 0.00 H new ATOM 0 HH21 ARG A 24 9.621 21.305 25.779 1.00 0.00 H new ATOM 0 HH22 ARG A 24 8.407 20.582 24.717 1.00 0.00 H new ATOM 383 N THR A 25 17.431 20.924 21.381 1.00 0.00 N ATOM 384 CA THR A 25 18.214 22.036 20.822 1.00 0.00 C ATOM 385 C THR A 25 19.612 21.590 20.354 1.00 0.00 C ATOM 386 O THR A 25 20.335 20.909 21.078 1.00 0.00 O ATOM 387 CB THR A 25 18.360 23.233 21.796 1.00 0.00 C ATOM 388 OG1 THR A 25 19.118 24.268 21.199 1.00 0.00 O ATOM 389 CG2 THR A 25 19.004 22.911 23.153 1.00 0.00 C ATOM 0 H THR A 25 17.972 20.061 21.426 1.00 0.00 H new ATOM 0 HA THR A 25 17.639 22.371 19.959 1.00 0.00 H new ATOM 0 HB THR A 25 17.331 23.532 21.996 1.00 0.00 H new ATOM 0 HG1 THR A 25 19.843 24.532 21.803 1.00 0.00 H new ATOM 0 HG21 THR A 25 19.057 23.818 23.755 1.00 0.00 H new ATOM 0 HG22 THR A 25 18.403 22.165 23.673 1.00 0.00 H new ATOM 0 HG23 THR A 25 20.009 22.521 22.995 1.00 0.00 H new ATOM 397 N ASN A 26 20.010 21.996 19.141 1.00 0.00 N ATOM 398 CA ASN A 26 21.305 21.700 18.483 1.00 0.00 C ATOM 399 C ASN A 26 21.996 22.991 17.963 1.00 0.00 C ATOM 400 O ASN A 26 23.221 23.093 17.900 1.00 0.00 O ATOM 401 CB ASN A 26 21.094 20.702 17.360 1.00 0.00 C ATOM 402 CG ASN A 26 20.324 21.288 16.183 1.00 0.00 C ATOM 403 OD1 ASN A 26 19.280 21.905 16.344 1.00 0.00 O ATOM 404 ND2 ASN A 26 20.814 21.117 14.981 1.00 0.00 N ATOM 0 H ASN A 26 19.408 22.573 18.553 1.00 0.00 H new ATOM 0 HA ASN A 26 21.973 21.262 19.225 1.00 0.00 H new ATOM 0 HB2 ASN A 26 22.063 20.344 17.012 1.00 0.00 H new ATOM 0 HB3 ASN A 26 20.555 19.837 17.746 1.00 0.00 H new ATOM 0 HD21 ASN A 26 20.325 21.499 14.172 1.00 0.00 H new ATOM 0 HD22 ASN A 26 21.685 20.602 14.854 1.00 0.00 H new ATOM 411 N THR A 27 21.210 24.022 17.655 1.00 0.00 N ATOM 412 CA THR A 27 21.625 25.362 17.169 1.00 0.00 C ATOM 413 C THR A 27 20.813 26.468 17.852 1.00 0.00 C ATOM 414 O THR A 27 19.642 26.284 18.188 1.00 0.00 O ATOM 415 CB THR A 27 21.435 25.483 15.648 1.00 0.00 C ATOM 416 OG1 THR A 27 20.142 25.088 15.260 1.00 0.00 O ATOM 417 CG2 THR A 27 22.424 24.621 14.867 1.00 0.00 C ATOM 0 H THR A 27 20.196 23.951 17.740 1.00 0.00 H new ATOM 0 HA THR A 27 22.681 25.478 17.414 1.00 0.00 H new ATOM 0 HB THR A 27 21.603 26.535 15.418 1.00 0.00 H new ATOM 0 HG1 THR A 27 20.050 25.177 14.288 1.00 0.00 H new ATOM 0 HG21 THR A 27 22.248 24.742 13.798 1.00 0.00 H new ATOM 0 HG22 THR A 27 23.442 24.930 15.104 1.00 0.00 H new ATOM 0 HG23 THR A 27 22.289 23.574 15.140 1.00 0.00 H new ATOM 425 N GLY A 28 21.423 27.640 18.054 1.00 0.00 N ATOM 426 CA GLY A 28 20.771 28.790 18.680 1.00 0.00 C ATOM 427 C GLY A 28 20.772 28.712 20.206 1.00 0.00 C ATOM 428 O GLY A 28 21.595 29.348 20.857 1.00 0.00 O ATOM 0 H GLY A 28 22.391 27.817 17.785 1.00 0.00 H new ATOM 0 HA2 GLY A 28 21.277 29.704 18.367 1.00 0.00 H new ATOM 0 HA3 GLY A 28 19.743 28.857 18.325 1.00 0.00 H new ATOM 432 N SER A 29 19.841 27.955 20.796 1.00 0.00 N ATOM 433 CA SER A 29 19.725 27.803 22.261 1.00 0.00 C ATOM 434 C SER A 29 20.801 26.868 22.811 1.00 0.00 C ATOM 435 O SER A 29 20.561 25.676 22.973 1.00 0.00 O ATOM 436 CB SER A 29 18.333 27.308 22.674 1.00 0.00 C ATOM 437 OG SER A 29 17.339 28.284 22.420 1.00 0.00 O ATOM 0 H SER A 29 19.142 27.426 20.275 1.00 0.00 H new ATOM 0 HA SER A 29 19.873 28.793 22.692 1.00 0.00 H new ATOM 0 HB2 SER A 29 18.094 26.394 22.130 1.00 0.00 H new ATOM 0 HB3 SER A 29 18.335 27.056 23.735 1.00 0.00 H new ATOM 0 HG SER A 29 16.464 27.938 22.692 1.00 0.00 H new ATOM 443 N GLY A 30 21.997 27.393 23.100 1.00 0.00 N ATOM 444 CA GLY A 30 23.110 26.636 23.680 1.00 0.00 C ATOM 445 C GLY A 30 24.480 27.212 23.350 1.00 0.00 C ATOM 446 O GLY A 30 25.022 26.985 22.271 1.00 0.00 O ATOM 0 H GLY A 30 22.222 28.374 22.934 1.00 0.00 H new ATOM 0 HA2 GLY A 30 22.991 26.604 24.763 1.00 0.00 H new ATOM 0 HA3 GLY A 30 23.063 25.607 23.323 1.00 0.00 H new ATOM 450 N THR A 31 25.035 28.015 24.255 1.00 0.00 N ATOM 451 CA THR A 31 26.376 28.623 24.142 1.00 0.00 C ATOM 452 C THR A 31 27.160 28.425 25.450 1.00 0.00 C ATOM 453 O THR A 31 26.604 28.663 26.523 1.00 0.00 O ATOM 454 CB THR A 31 26.291 30.087 23.713 1.00 0.00 C ATOM 455 OG1 THR A 31 27.556 30.510 23.270 1.00 0.00 O ATOM 456 CG2 THR A 31 25.837 31.097 24.773 1.00 0.00 C ATOM 0 H THR A 31 24.556 28.274 25.117 1.00 0.00 H new ATOM 0 HA THR A 31 26.930 28.113 23.353 1.00 0.00 H new ATOM 0 HB THR A 31 25.519 30.085 22.944 1.00 0.00 H new ATOM 0 HG1 THR A 31 27.508 31.448 22.992 1.00 0.00 H new ATOM 0 HG21 THR A 31 25.820 32.097 24.339 1.00 0.00 H new ATOM 0 HG22 THR A 31 24.838 30.835 25.121 1.00 0.00 H new ATOM 0 HG23 THR A 31 26.530 31.078 25.614 1.00 0.00 H new ATOM 464 N PRO A 32 28.425 27.960 25.414 1.00 0.00 N ATOM 465 CA PRO A 32 29.248 27.777 26.628 1.00 0.00 C ATOM 466 C PRO A 32 29.336 28.959 27.617 1.00 0.00 C ATOM 467 O PRO A 32 29.090 28.774 28.810 1.00 0.00 O ATOM 468 CB PRO A 32 30.642 27.391 26.140 1.00 0.00 C ATOM 469 CG PRO A 32 30.390 26.834 24.744 1.00 0.00 C ATOM 470 CD PRO A 32 29.216 27.669 24.225 1.00 0.00 C ATOM 0 HA PRO A 32 28.752 27.014 27.228 1.00 0.00 H new ATOM 0 HB2 PRO A 32 31.310 28.252 26.114 1.00 0.00 H new ATOM 0 HB3 PRO A 32 31.104 26.648 26.791 1.00 0.00 H new ATOM 0 HG2 PRO A 32 31.268 26.939 24.107 1.00 0.00 H new ATOM 0 HG3 PRO A 32 30.143 25.773 24.775 1.00 0.00 H new ATOM 0 HD2 PRO A 32 29.561 28.584 23.744 1.00 0.00 H new ATOM 0 HD3 PRO A 32 28.634 27.120 23.485 1.00 0.00 H new HETATM 478 N NH2 A 33 29.593 30.179 27.131 1.00 0.00 N TER 481 NH2 A 33