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= 0.868 K(o=1.9,f=-2.2) USER MOD Set 1.2: A 27 THR OG1 : rot -66:sc= 1.04 USER MOD Set 2.1: A 17 HIS : no HE2:sc= 1.05 K(o=2,f=-7.2!) USER MOD Set 2.2: A 20 GLN : amide:sc= 0.976 K(o=2,f=-2.6) USER MOD Set 3.1: A 3 ASN : amide:sc= 1.14 X(o=2.2,f=1.9) USER MOD Set 3.2: A 5 SER OG : rot 180:sc= 0.488 USER MOD Set 3.3: A 6 THR OG1 : rot 180:sc= 0.566 USER MOD Single : A 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.0435 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 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.00693 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 43.555 30.081 25.204 1.00 0.00 N ATOM 2 CA CYS A 1 44.008 28.675 25.171 1.00 0.00 C ATOM 3 C CYS A 1 45.402 28.582 25.768 1.00 0.00 C ATOM 4 O CYS A 1 46.325 29.191 25.240 1.00 0.00 O ATOM 5 CB CYS A 1 43.954 28.068 23.758 1.00 0.00 C ATOM 6 SG CYS A 1 44.767 26.451 23.600 1.00 0.00 S ATOM 0 H1 CYS A 1 42.601 30.148 24.796 1.00 0.00 H new ATOM 0 H2 CYS A 1 43.535 30.416 26.188 1.00 0.00 H new ATOM 0 H3 CYS A 1 44.210 30.670 24.651 1.00 0.00 H new ATOM 0 HA CYS A 1 43.319 28.082 25.773 1.00 0.00 H new ATOM 0 HB2 CYS A 1 42.911 27.966 23.460 1.00 0.00 H new ATOM 0 HB3 CYS A 1 44.419 28.764 23.060 1.00 0.00 H new ATOM 11 N SER A 2 45.553 27.847 26.871 1.00 0.00 N ATOM 12 CA SER A 2 46.812 27.643 27.615 1.00 0.00 C ATOM 13 C SER A 2 47.757 26.641 26.950 1.00 0.00 C ATOM 14 O SER A 2 48.911 26.970 26.656 1.00 0.00 O ATOM 15 CB SER A 2 46.451 27.201 29.047 1.00 0.00 C ATOM 16 OG SER A 2 45.510 26.137 28.984 1.00 0.00 O ATOM 0 H SER A 2 44.769 27.352 27.295 1.00 0.00 H new ATOM 0 HA SER A 2 47.361 28.584 27.626 1.00 0.00 H new ATOM 0 HB2 SER A 2 47.347 26.879 29.578 1.00 0.00 H new ATOM 0 HB3 SER A 2 46.034 28.039 29.605 1.00 0.00 H new ATOM 0 HG SER A 2 45.278 25.851 29.892 1.00 0.00 H new ATOM 22 N ASN A 3 47.284 25.406 26.727 1.00 0.00 N ATOM 23 CA ASN A 3 47.982 24.271 26.145 1.00 0.00 C ATOM 24 C ASN A 3 47.077 23.602 25.096 1.00 0.00 C ATOM 25 O ASN A 3 46.001 23.112 25.439 1.00 0.00 O ATOM 26 CB ASN A 3 48.389 23.290 27.262 1.00 0.00 C ATOM 27 CG ASN A 3 48.885 21.981 26.687 1.00 0.00 C ATOM 28 OD1 ASN A 3 49.716 21.964 25.794 1.00 0.00 O ATOM 29 ND2 ASN A 3 48.328 20.865 27.094 1.00 0.00 N ATOM 0 H ASN A 3 46.324 25.165 26.972 1.00 0.00 H new ATOM 0 HA ASN A 3 48.892 24.600 25.644 1.00 0.00 H new ATOM 0 HB2 ASN A 3 49.169 23.739 27.877 1.00 0.00 H new ATOM 0 HB3 ASN A 3 47.536 23.104 27.915 1.00 0.00 H new ATOM 0 HD21 ASN A 3 48.589 19.978 26.663 1.00 0.00 H new ATOM 0 HD22 ASN A 3 47.634 20.884 27.841 1.00 0.00 H new ATOM 36 N LEU A 4 47.512 23.557 23.829 1.00 0.00 N ATOM 37 CA LEU A 4 46.803 22.986 22.679 1.00 0.00 C ATOM 38 C LEU A 4 46.139 21.611 22.913 1.00 0.00 C ATOM 39 O LEU A 4 44.947 21.498 22.649 1.00 0.00 O ATOM 40 CB LEU A 4 47.708 22.932 21.436 1.00 0.00 C ATOM 41 CG LEU A 4 48.149 24.308 20.905 1.00 0.00 C ATOM 42 CD1 LEU A 4 49.175 24.120 19.787 1.00 0.00 C ATOM 43 CD2 LEU A 4 46.981 25.120 20.338 1.00 0.00 C ATOM 0 H LEU A 4 48.420 23.940 23.566 1.00 0.00 H new ATOM 0 HA LEU A 4 45.976 23.677 22.515 1.00 0.00 H new ATOM 0 HB2 LEU A 4 48.596 22.347 21.675 1.00 0.00 H new ATOM 0 HB3 LEU A 4 47.182 22.402 20.642 1.00 0.00 H new ATOM 0 HG LEU A 4 48.571 24.852 21.750 1.00 0.00 H new ATOM 0 HD11 LEU A 4 49.487 25.095 19.412 1.00 0.00 H new ATOM 0 HD12 LEU A 4 50.042 23.586 20.175 1.00 0.00 H new ATOM 0 HD13 LEU A 4 48.728 23.545 18.976 1.00 0.00 H new ATOM 0 HD21 LEU A 4 47.347 26.081 19.977 1.00 0.00 H new ATOM 0 HD22 LEU A 4 46.524 24.573 19.513 1.00 0.00 H new ATOM 0 HD23 LEU A 4 46.239 25.284 21.119 1.00 0.00 H new ATOM 55 N SER A 5 46.851 20.598 23.405 1.00 0.00 N ATOM 56 CA SER A 5 46.232 19.276 23.684 1.00 0.00 C ATOM 57 C SER A 5 45.050 19.375 24.653 1.00 0.00 C ATOM 58 O SER A 5 43.976 18.854 24.360 1.00 0.00 O ATOM 59 CB SER A 5 47.280 18.248 24.127 1.00 0.00 C ATOM 60 OG SER A 5 48.119 18.755 25.154 1.00 0.00 O ATOM 0 H SER A 5 47.846 20.652 23.621 1.00 0.00 H new ATOM 0 HA SER A 5 45.812 18.913 22.746 1.00 0.00 H new ATOM 0 HB2 SER A 5 46.778 17.347 24.480 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.889 17.959 23.271 1.00 0.00 H new ATOM 0 HG SER A 5 48.772 18.071 25.411 1.00 0.00 H new ATOM 66 N THR A 6 45.211 20.093 25.765 1.00 0.00 N ATOM 67 CA THR A 6 44.141 20.324 26.754 1.00 0.00 C ATOM 68 C THR A 6 42.980 21.100 26.114 1.00 0.00 C ATOM 69 O THR A 6 41.812 20.787 26.356 1.00 0.00 O ATOM 70 CB THR A 6 44.684 21.056 27.992 1.00 0.00 C ATOM 71 OG1 THR A 6 45.840 20.397 28.471 1.00 0.00 O ATOM 72 CG2 THR A 6 43.685 21.107 29.150 1.00 0.00 C ATOM 0 H THR A 6 46.095 20.538 26.013 1.00 0.00 H new ATOM 0 HA THR A 6 43.763 19.357 27.084 1.00 0.00 H new ATOM 0 HB THR A 6 44.895 22.075 27.667 1.00 0.00 H new ATOM 0 HG1 THR A 6 46.183 20.869 29.259 1.00 0.00 H new ATOM 0 HG21 THR A 6 44.131 21.637 29.992 1.00 0.00 H new ATOM 0 HG22 THR A 6 42.783 21.628 28.830 1.00 0.00 H new ATOM 0 HG23 THR A 6 43.429 20.092 29.455 1.00 0.00 H new ATOM 80 N CYS A 7 43.267 22.089 25.253 1.00 0.00 N ATOM 81 CA CYS A 7 42.245 22.859 24.540 1.00 0.00 C ATOM 82 C CYS A 7 41.424 21.950 23.598 1.00 0.00 C ATOM 83 O CYS A 7 40.198 22.066 23.572 1.00 0.00 O ATOM 84 CB CYS A 7 42.898 24.042 23.795 1.00 0.00 C ATOM 85 SG CYS A 7 43.756 25.222 24.877 1.00 0.00 S ATOM 0 H CYS A 7 44.221 22.376 25.033 1.00 0.00 H new ATOM 0 HA CYS A 7 41.542 23.273 25.262 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.609 23.650 23.067 1.00 0.00 H new ATOM 0 HB3 CYS A 7 42.128 24.573 23.235 1.00 0.00 H new ATOM 90 N VAL A 8 42.072 21.020 22.871 1.00 0.00 N ATOM 91 CA VAL A 8 41.388 20.056 21.990 1.00 0.00 C ATOM 92 C VAL A 8 40.487 19.140 22.811 1.00 0.00 C ATOM 93 O VAL A 8 39.347 18.913 22.398 1.00 0.00 O ATOM 94 CB VAL A 8 42.391 19.252 21.118 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.712 18.122 20.334 1.00 0.00 C ATOM 96 CG2 VAL A 8 43.051 20.172 20.082 1.00 0.00 C ATOM 0 H VAL A 8 43.087 20.916 22.879 1.00 0.00 H new ATOM 0 HA VAL A 8 40.762 20.617 21.296 1.00 0.00 H new ATOM 0 HB VAL A 8 43.120 18.831 21.810 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.457 17.592 19.741 1.00 0.00 H new ATOM 0 HG12 VAL A 8 41.241 17.428 21.030 1.00 0.00 H new ATOM 0 HG13 VAL A 8 40.954 18.542 19.673 1.00 0.00 H new ATOM 0 HG21 VAL A 8 43.752 19.596 19.478 1.00 0.00 H new ATOM 0 HG22 VAL A 8 42.285 20.603 19.437 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.586 20.972 20.594 1.00 0.00 H new ATOM 106 N LEU A 9 40.935 18.646 23.981 1.00 0.00 N ATOM 107 CA LEU A 9 40.095 17.819 24.859 1.00 0.00 C ATOM 108 C LEU A 9 38.836 18.607 25.237 1.00 0.00 C ATOM 109 O LEU A 9 37.721 18.087 25.155 1.00 0.00 O ATOM 110 CB LEU A 9 40.866 17.369 26.118 1.00 0.00 C ATOM 111 CG LEU A 9 42.020 16.395 25.864 1.00 0.00 C ATOM 112 CD1 LEU A 9 42.785 16.160 27.170 1.00 0.00 C ATOM 113 CD2 LEU A 9 41.547 15.040 25.338 1.00 0.00 C ATOM 0 H LEU A 9 41.877 18.808 24.338 1.00 0.00 H new ATOM 0 HA LEU A 9 39.807 16.914 24.323 1.00 0.00 H new ATOM 0 HB2 LEU A 9 41.262 18.253 26.617 1.00 0.00 H new ATOM 0 HB3 LEU A 9 40.163 16.902 26.807 1.00 0.00 H new ATOM 0 HG LEU A 9 42.655 16.850 25.104 1.00 0.00 H new ATOM 0 HD11 LEU A 9 43.607 15.467 26.991 1.00 0.00 H new ATOM 0 HD12 LEU A 9 43.182 17.107 27.534 1.00 0.00 H new ATOM 0 HD13 LEU A 9 42.111 15.738 27.916 1.00 0.00 H new ATOM 0 HD21 LEU A 9 42.408 14.392 25.177 1.00 0.00 H new ATOM 0 HD22 LEU A 9 40.878 14.581 26.066 1.00 0.00 H new ATOM 0 HD23 LEU A 9 41.017 15.180 24.396 1.00 0.00 H new ATOM 125 N GLY A 10 39.006 19.903 25.538 1.00 0.00 N ATOM 126 CA GLY A 10 37.904 20.823 25.858 1.00 0.00 C ATOM 127 C GLY A 10 36.928 20.906 24.688 1.00 0.00 C ATOM 128 O GLY A 10 35.723 20.825 24.913 1.00 0.00 O ATOM 0 H GLY A 10 39.924 20.347 25.566 1.00 0.00 H new ATOM 0 HA2 GLY A 10 37.383 20.480 26.752 1.00 0.00 H new ATOM 0 HA3 GLY A 10 38.301 21.813 26.081 1.00 0.00 H new ATOM 132 N LYS A 11 37.415 21.031 23.437 1.00 0.00 N ATOM 133 CA LYS A 11 36.574 21.089 22.231 1.00 0.00 C ATOM 134 C LYS A 11 35.786 19.777 22.067 1.00 0.00 C ATOM 135 O LYS A 11 34.595 19.868 21.764 1.00 0.00 O ATOM 136 CB LYS A 11 37.400 21.371 20.958 1.00 0.00 C ATOM 137 CG LYS A 11 38.028 22.780 20.892 1.00 0.00 C ATOM 138 CD LYS A 11 37.000 23.914 20.783 1.00 0.00 C ATOM 139 CE LYS A 11 37.734 25.260 20.751 1.00 0.00 C ATOM 140 NZ LYS A 11 36.781 26.397 20.811 1.00 0.00 N ATOM 0 H LYS A 11 38.413 21.095 23.237 1.00 0.00 H new ATOM 0 HA LYS A 11 35.879 21.918 22.362 1.00 0.00 H new ATOM 0 HB2 LYS A 11 38.196 20.630 20.887 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.758 21.234 20.088 1.00 0.00 H new ATOM 0 HG2 LYS A 11 38.636 22.938 21.783 1.00 0.00 H new ATOM 0 HG3 LYS A 11 38.700 22.828 20.035 1.00 0.00 H new ATOM 0 HD2 LYS A 11 36.401 23.792 19.881 1.00 0.00 H new ATOM 0 HD3 LYS A 11 36.313 23.881 21.629 1.00 0.00 H new ATOM 0 HE2 LYS A 11 38.427 25.319 21.591 1.00 0.00 H new ATOM 0 HE3 LYS A 11 38.330 25.330 19.841 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 37.308 27.293 20.788 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 36.136 26.353 19.996 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 36.230 26.342 21.691 1.00 0.00 H new ATOM 154 N LEU A 12 36.396 18.615 22.272 1.00 0.00 N ATOM 155 CA LEU A 12 35.708 17.337 22.199 1.00 0.00 C ATOM 156 C LEU A 12 34.568 17.279 23.225 1.00 0.00 C ATOM 157 O LEU A 12 33.430 16.980 22.857 1.00 0.00 O ATOM 158 CB LEU A 12 36.698 16.146 22.390 1.00 0.00 C ATOM 159 CG LEU A 12 37.726 15.983 21.255 1.00 0.00 C ATOM 160 CD1 LEU A 12 38.681 14.840 21.605 1.00 0.00 C ATOM 161 CD2 LEU A 12 37.078 15.654 19.906 1.00 0.00 C ATOM 0 H LEU A 12 37.388 18.536 22.495 1.00 0.00 H new ATOM 0 HA LEU A 12 35.276 17.244 21.203 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.232 16.281 23.331 1.00 0.00 H new ATOM 0 HB3 LEU A 12 36.124 15.224 22.479 1.00 0.00 H new ATOM 0 HG LEU A 12 38.245 16.937 21.160 1.00 0.00 H new ATOM 0 HD11 LEU A 12 39.412 14.719 20.805 1.00 0.00 H new ATOM 0 HD12 LEU A 12 39.197 15.070 22.537 1.00 0.00 H new ATOM 0 HD13 LEU A 12 38.115 13.916 21.722 1.00 0.00 H new ATOM 0 HD21 LEU A 12 37.852 15.551 19.146 1.00 0.00 H new ATOM 0 HD22 LEU A 12 36.523 14.720 19.987 1.00 0.00 H new ATOM 0 HD23 LEU A 12 36.397 16.457 19.624 1.00 0.00 H new ATOM 173 N SER A 13 34.834 17.604 24.506 1.00 0.00 N ATOM 174 CA SER A 13 33.792 17.638 25.557 1.00 0.00 C ATOM 175 C SER A 13 32.720 18.671 25.223 1.00 0.00 C ATOM 176 O SER A 13 31.540 18.390 25.425 1.00 0.00 O ATOM 177 CB SER A 13 34.385 17.859 26.933 1.00 0.00 C ATOM 178 OG SER A 13 35.025 16.696 27.444 1.00 0.00 O ATOM 0 H SER A 13 35.766 17.848 24.841 1.00 0.00 H new ATOM 0 HA SER A 13 33.312 16.660 25.582 1.00 0.00 H new ATOM 0 HB2 SER A 13 35.105 18.676 26.888 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.597 18.167 27.620 1.00 0.00 H new ATOM 0 HG SER A 13 35.393 16.888 28.332 1.00 0.00 H new ATOM 184 N GLN A 14 33.078 19.844 24.677 1.00 0.00 N ATOM 185 CA GLN A 14 32.138 20.918 24.277 1.00 0.00 C ATOM 186 C GLN A 14 31.218 20.414 23.131 1.00 0.00 C ATOM 187 O GLN A 14 30.007 20.658 23.154 1.00 0.00 O ATOM 188 CB GLN A 14 32.944 22.146 23.826 1.00 0.00 C ATOM 189 CG GLN A 14 32.124 23.424 23.629 1.00 0.00 C ATOM 190 CD GLN A 14 32.879 24.431 22.744 1.00 0.00 C ATOM 191 OE1 GLN A 14 33.802 25.133 23.136 1.00 0.00 O ATOM 192 NE2 GLN A 14 32.501 24.557 21.485 1.00 0.00 N ATOM 0 H GLN A 14 34.053 20.084 24.494 1.00 0.00 H new ATOM 0 HA GLN A 14 31.509 21.195 25.123 1.00 0.00 H new ATOM 0 HB2 GLN A 14 33.722 22.342 24.564 1.00 0.00 H new ATOM 0 HB3 GLN A 14 33.447 21.907 22.889 1.00 0.00 H new ATOM 0 HG2 GLN A 14 31.166 23.179 23.171 1.00 0.00 H new ATOM 0 HG3 GLN A 14 31.908 23.875 24.598 1.00 0.00 H new ATOM 0 HE21 GLN A 14 31.735 23.988 21.123 1.00 0.00 H new ATOM 0 HE22 GLN A 14 32.975 25.223 20.874 1.00 0.00 H new ATOM 201 N GLU A 15 31.761 19.695 22.144 1.00 0.00 N ATOM 202 CA GLU A 15 31.010 19.103 21.028 1.00 0.00 C ATOM 203 C GLU A 15 30.066 17.997 21.544 1.00 0.00 C ATOM 204 O GLU A 15 28.872 17.974 21.202 1.00 0.00 O ATOM 205 CB GLU A 15 31.979 18.619 19.942 1.00 0.00 C ATOM 206 CG GLU A 15 31.282 18.385 18.600 1.00 0.00 C ATOM 207 CD GLU A 15 32.295 18.453 17.447 1.00 0.00 C ATOM 208 OE1 GLU A 15 32.639 19.596 17.062 1.00 0.00 O ATOM 209 OE2 GLU A 15 32.715 17.394 16.942 1.00 0.00 O ATOM 0 H GLU A 15 32.761 19.502 22.096 1.00 0.00 H new ATOM 0 HA GLU A 15 30.374 19.858 20.566 1.00 0.00 H new ATOM 0 HB2 GLU A 15 32.772 19.355 19.813 1.00 0.00 H new ATOM 0 HB3 GLU A 15 32.453 17.693 20.268 1.00 0.00 H new ATOM 0 HG2 GLU A 15 30.791 17.412 18.604 1.00 0.00 H new ATOM 0 HG3 GLU A 15 30.504 19.134 18.453 1.00 0.00 H new ATOM 216 N LEU A 16 30.561 17.114 22.427 1.00 0.00 N ATOM 217 CA LEU A 16 29.764 16.057 23.040 1.00 0.00 C ATOM 218 C LEU A 16 28.654 16.654 23.906 1.00 0.00 C ATOM 219 O LEU A 16 27.537 16.143 23.894 1.00 0.00 O ATOM 220 CB LEU A 16 30.672 15.157 23.906 1.00 0.00 C ATOM 221 CG LEU A 16 31.270 13.978 23.127 1.00 0.00 C ATOM 222 CD1 LEU A 16 32.535 13.453 23.811 1.00 0.00 C ATOM 223 CD2 LEU A 16 30.267 12.824 23.039 1.00 0.00 C ATOM 0 H LEU A 16 31.534 17.120 22.733 1.00 0.00 H new ATOM 0 HA LEU A 16 29.307 15.462 22.249 1.00 0.00 H new ATOM 0 HB2 LEU A 16 31.481 15.759 24.320 1.00 0.00 H new ATOM 0 HB3 LEU A 16 30.096 14.774 24.748 1.00 0.00 H new ATOM 0 HG LEU A 16 31.513 14.343 22.129 1.00 0.00 H new ATOM 0 HD11 LEU A 16 32.938 12.618 23.238 1.00 0.00 H new ATOM 0 HD12 LEU A 16 33.277 14.249 23.863 1.00 0.00 H new ATOM 0 HD13 LEU A 16 32.291 13.118 24.819 1.00 0.00 H new ATOM 0 HD21 LEU A 16 30.710 11.998 22.483 1.00 0.00 H new ATOM 0 HD22 LEU A 16 30.010 12.488 24.044 1.00 0.00 H new ATOM 0 HD23 LEU A 16 29.366 13.163 22.528 1.00 0.00 H new ATOM 235 N HIS A 17 28.919 17.764 24.607 1.00 0.00 N ATOM 236 CA HIS A 17 27.900 18.462 25.412 1.00 0.00 C ATOM 237 C HIS A 17 26.772 18.993 24.527 1.00 0.00 C ATOM 238 O HIS A 17 25.611 18.741 24.837 1.00 0.00 O ATOM 239 CB HIS A 17 28.537 19.529 26.301 1.00 0.00 C ATOM 240 CG HIS A 17 27.697 19.917 27.503 1.00 0.00 C ATOM 241 ND1 HIS A 17 26.862 19.077 28.204 1.00 0.00 N ATOM 242 CD2 HIS A 17 27.697 21.129 28.147 1.00 0.00 C ATOM 243 CE1 HIS A 17 26.348 19.766 29.229 1.00 0.00 C ATOM 244 NE2 HIS A 17 26.836 21.019 29.245 1.00 0.00 N ATOM 0 H HIS A 17 29.839 18.204 24.634 1.00 0.00 H new ATOM 0 HA HIS A 17 27.437 17.746 26.091 1.00 0.00 H new ATOM 0 HB2 HIS A 17 29.504 19.166 26.649 1.00 0.00 H new ATOM 0 HB3 HIS A 17 28.727 20.419 25.702 1.00 0.00 H new ATOM 0 HD1 HIS A 17 26.669 18.101 27.981 1.00 0.00 H new ATOM 0 HD2 HIS A 17 28.258 22.006 27.860 1.00 0.00 H new ATOM 0 HE1 HIS A 17 25.641 19.371 29.943 1.00 0.00 H new ATOM 252 N LYS A 18 27.062 19.687 23.411 1.00 0.00 N ATOM 253 CA LYS A 18 25.969 20.158 22.514 1.00 0.00 C ATOM 254 C LYS A 18 25.223 18.965 21.883 1.00 0.00 C ATOM 255 O LYS A 18 24.027 19.070 21.618 1.00 0.00 O ATOM 256 CB LYS A 18 26.424 21.215 21.499 1.00 0.00 C ATOM 257 CG LYS A 18 27.351 20.741 20.378 1.00 0.00 C ATOM 258 CD LYS A 18 27.678 21.879 19.394 1.00 0.00 C ATOM 259 CE LYS A 18 28.627 21.364 18.304 1.00 0.00 C ATOM 260 NZ LYS A 18 29.071 22.439 17.382 1.00 0.00 N ATOM 0 H LYS A 18 28.005 19.932 23.109 1.00 0.00 H new ATOM 0 HA LYS A 18 25.246 20.688 23.134 1.00 0.00 H new ATOM 0 HB2 LYS A 18 25.536 21.653 21.043 1.00 0.00 H new ATOM 0 HB3 LYS A 18 26.929 22.013 22.043 1.00 0.00 H new ATOM 0 HG2 LYS A 18 28.275 20.354 20.808 1.00 0.00 H new ATOM 0 HG3 LYS A 18 26.881 19.918 19.840 1.00 0.00 H new ATOM 0 HD2 LYS A 18 26.761 22.257 18.942 1.00 0.00 H new ATOM 0 HD3 LYS A 18 28.138 22.712 19.926 1.00 0.00 H new ATOM 0 HE2 LYS A 18 29.499 20.908 18.772 1.00 0.00 H new ATOM 0 HE3 LYS A 18 28.127 20.582 17.732 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 29.710 22.040 16.665 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 28.243 22.858 16.913 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 29.572 23.174 17.921 1.00 0.00 H new ATOM 274 N LEU A 19 25.877 17.795 21.748 1.00 0.00 N ATOM 275 CA LEU A 19 25.237 16.577 21.239 1.00 0.00 C ATOM 276 C LEU A 19 24.176 16.065 22.232 1.00 0.00 C ATOM 277 O LEU A 19 23.254 15.361 21.820 1.00 0.00 O ATOM 278 CB LEU A 19 26.305 15.494 20.961 1.00 0.00 C ATOM 279 CG LEU A 19 25.862 14.471 19.896 1.00 0.00 C ATOM 280 CD1 LEU A 19 26.133 15.000 18.483 1.00 0.00 C ATOM 281 CD2 LEU A 19 26.626 13.158 20.063 1.00 0.00 C ATOM 0 H LEU A 19 26.861 17.673 21.989 1.00 0.00 H new ATOM 0 HA LEU A 19 24.731 16.811 20.302 1.00 0.00 H new ATOM 0 HB2 LEU A 19 27.226 15.976 20.633 1.00 0.00 H new ATOM 0 HB3 LEU A 19 26.532 14.969 21.889 1.00 0.00 H new ATOM 0 HG LEU A 19 24.793 14.305 20.031 1.00 0.00 H new ATOM 0 HD11 LEU A 19 25.812 14.260 17.750 1.00 0.00 H new ATOM 0 HD12 LEU A 19 25.580 15.927 18.329 1.00 0.00 H new ATOM 0 HD13 LEU A 19 27.200 15.190 18.364 1.00 0.00 H new ATOM 0 HD21 LEU A 19 26.300 12.448 19.303 1.00 0.00 H new ATOM 0 HD22 LEU A 19 27.695 13.342 19.953 1.00 0.00 H new ATOM 0 HD23 LEU A 19 26.429 12.746 21.053 1.00 0.00 H new ATOM 293 N GLN A 20 24.269 16.402 23.541 1.00 0.00 N ATOM 294 CA GLN A 20 23.286 16.043 24.585 1.00 0.00 C ATOM 295 C GLN A 20 22.043 16.922 24.472 1.00 0.00 C ATOM 296 O GLN A 20 20.955 16.480 24.841 1.00 0.00 O ATOM 297 CB GLN A 20 23.894 16.105 25.975 1.00 0.00 C ATOM 298 CG GLN A 20 25.012 15.089 26.230 1.00 0.00 C ATOM 299 CD GLN A 20 25.702 15.318 27.577 1.00 0.00 C ATOM 300 OE1 GLN A 20 26.212 16.388 27.864 1.00 0.00 O ATOM 301 NE2 GLN A 20 25.789 14.321 28.439 1.00 0.00 N ATOM 0 H GLN A 20 25.051 16.945 23.907 1.00 0.00 H new ATOM 0 HA GLN A 20 22.984 15.008 24.422 1.00 0.00 H new ATOM 0 HB2 GLN A 20 24.288 17.108 26.140 1.00 0.00 H new ATOM 0 HB3 GLN A 20 23.104 15.948 26.710 1.00 0.00 H new ATOM 0 HG2 GLN A 20 24.598 14.081 26.202 1.00 0.00 H new ATOM 0 HG3 GLN A 20 25.749 15.154 25.430 1.00 0.00 H new ATOM 0 HE21 GLN A 20 25.369 13.418 28.218 1.00 0.00 H new ATOM 0 HE22 GLN A 20 26.276 14.454 29.325 1.00 0.00 H new ATOM 310 N THR A 21 22.156 18.139 23.912 1.00 0.00 N ATOM 311 CA THR A 21 21.050 19.110 23.719 1.00 0.00 C ATOM 312 C THR A 21 20.332 18.834 22.382 1.00 0.00 C ATOM 313 O THR A 21 19.117 19.039 22.262 1.00 0.00 O ATOM 314 CB THR A 21 21.539 20.576 23.669 1.00 0.00 C ATOM 315 OG1 THR A 21 22.858 20.717 24.139 1.00 0.00 O ATOM 316 CG2 THR A 21 20.686 21.455 24.583 1.00 0.00 C ATOM 0 H THR A 21 23.049 18.492 23.567 1.00 0.00 H new ATOM 0 HA THR A 21 20.387 18.982 24.575 1.00 0.00 H new ATOM 0 HB THR A 21 21.471 20.872 22.622 1.00 0.00 H new ATOM 0 HG1 THR A 21 23.125 21.659 24.087 1.00 0.00 H new ATOM 0 HG21 THR A 21 21.044 22.484 24.536 1.00 0.00 H new ATOM 0 HG22 THR A 21 19.646 21.417 24.258 1.00 0.00 H new ATOM 0 HG23 THR A 21 20.759 21.092 25.608 1.00 0.00 H new ATOM 324 N TYR A 22 21.056 18.315 21.379 1.00 0.00 N ATOM 325 CA TYR A 22 20.619 17.934 20.025 1.00 0.00 C ATOM 326 C TYR A 22 19.249 17.206 19.945 1.00 0.00 C ATOM 327 O TYR A 22 18.444 17.614 19.105 1.00 0.00 O ATOM 328 CB TYR A 22 21.780 17.152 19.368 1.00 0.00 C ATOM 329 CG TYR A 22 21.823 16.918 17.870 1.00 0.00 C ATOM 330 CD1 TYR A 22 21.108 17.722 16.962 1.00 0.00 C ATOM 331 CD2 TYR A 22 22.686 15.917 17.375 1.00 0.00 C ATOM 332 CE1 TYR A 22 21.263 17.542 15.571 1.00 0.00 C ATOM 333 CE2 TYR A 22 22.853 15.735 15.986 1.00 0.00 C ATOM 334 CZ TYR A 22 22.143 16.550 15.082 1.00 0.00 C ATOM 335 OH TYR A 22 22.329 16.382 13.743 1.00 0.00 O ATOM 0 H TYR A 22 22.052 18.135 21.505 1.00 0.00 H new ATOM 0 HA TYR A 22 20.409 18.843 19.462 1.00 0.00 H new ATOM 0 HB2 TYR A 22 22.702 17.667 19.636 1.00 0.00 H new ATOM 0 HB3 TYR A 22 21.813 16.172 19.844 1.00 0.00 H new ATOM 0 HD1 TYR A 22 20.436 18.482 17.333 1.00 0.00 H new ATOM 0 HD2 TYR A 22 23.224 15.284 18.066 1.00 0.00 H new ATOM 0 HE1 TYR A 22 20.710 18.162 14.881 1.00 0.00 H new ATOM 0 HE2 TYR A 22 23.523 14.973 15.617 1.00 0.00 H new ATOM 0 HH TYR A 22 22.969 15.656 13.590 1.00 0.00 H new ATOM 345 N PRO A 23 18.905 16.224 20.818 1.00 0.00 N ATOM 346 CA PRO A 23 17.595 15.556 20.851 1.00 0.00 C ATOM 347 C PRO A 23 16.367 16.451 21.117 1.00 0.00 C ATOM 348 O PRO A 23 15.233 16.002 20.907 1.00 0.00 O ATOM 349 CB PRO A 23 17.703 14.510 21.987 1.00 0.00 C ATOM 350 CG PRO A 23 19.196 14.232 22.113 1.00 0.00 C ATOM 351 CD PRO A 23 19.765 15.619 21.838 1.00 0.00 C ATOM 0 HA PRO A 23 17.410 15.152 19.856 1.00 0.00 H new ATOM 0 HB2 PRO A 23 17.291 14.894 22.920 1.00 0.00 H new ATOM 0 HB3 PRO A 23 17.150 13.603 21.744 1.00 0.00 H new ATOM 0 HG2 PRO A 23 19.466 13.862 23.102 1.00 0.00 H new ATOM 0 HG3 PRO A 23 19.542 13.492 21.391 1.00 0.00 H new ATOM 0 HD2 PRO A 23 19.774 16.222 22.746 1.00 0.00 H new ATOM 0 HD3 PRO A 23 20.795 15.554 21.488 1.00 0.00 H new ATOM 359 N ARG A 24 16.554 17.708 21.553 1.00 0.00 N ATOM 360 CA ARG A 24 15.473 18.677 21.783 1.00 0.00 C ATOM 361 C ARG A 24 15.671 20.018 21.053 1.00 0.00 C ATOM 362 O ARG A 24 14.685 20.703 20.799 1.00 0.00 O ATOM 363 CB ARG A 24 15.236 18.863 23.298 1.00 0.00 C ATOM 364 CG ARG A 24 13.925 19.620 23.592 1.00 0.00 C ATOM 365 CD ARG A 24 13.576 19.726 25.088 1.00 0.00 C ATOM 366 NE ARG A 24 12.308 20.467 25.248 1.00 0.00 N ATOM 367 CZ ARG A 24 11.100 19.997 25.519 1.00 0.00 C ATOM 368 NH1 ARG A 24 10.876 18.754 25.850 1.00 0.00 N ATOM 369 NH2 ARG A 24 10.068 20.785 25.439 1.00 0.00 N ATOM 0 H ARG A 24 17.479 18.085 21.759 1.00 0.00 H new ATOM 0 HA ARG A 24 14.571 18.256 21.339 1.00 0.00 H new ATOM 0 HB2 ARG A 24 15.207 17.887 23.782 1.00 0.00 H new ATOM 0 HB3 ARG A 24 16.074 19.409 23.731 1.00 0.00 H new ATOM 0 HG2 ARG A 24 13.998 20.625 23.176 1.00 0.00 H new ATOM 0 HG3 ARG A 24 13.106 19.120 23.075 1.00 0.00 H new ATOM 0 HD2 ARG A 24 13.485 18.730 25.522 1.00 0.00 H new ATOM 0 HD3 ARG A 24 14.377 20.235 25.624 1.00 0.00 H new ATOM 0 HE ARG A 24 12.372 21.479 25.134 1.00 0.00 H new ATOM 0 HH11 ARG A 24 11.652 18.094 25.910 1.00 0.00 H new ATOM 0 HH12 ARG A 24 9.925 18.443 26.049 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.191 21.761 25.168 1.00 0.00 H new ATOM 0 HH22 ARG A 24 9.136 20.427 25.647 1.00 0.00 H new ATOM 383 N THR A 25 16.899 20.402 20.699 1.00 0.00 N ATOM 384 CA THR A 25 17.187 21.665 19.999 1.00 0.00 C ATOM 385 C THR A 25 18.469 21.564 19.168 1.00 0.00 C ATOM 386 O THR A 25 19.462 20.979 19.598 1.00 0.00 O ATOM 387 CB THR A 25 17.269 22.872 20.962 1.00 0.00 C ATOM 388 OG1 THR A 25 17.538 24.045 20.228 1.00 0.00 O ATOM 389 CG2 THR A 25 18.321 22.751 22.053 1.00 0.00 C ATOM 0 H THR A 25 17.731 19.844 20.890 1.00 0.00 H new ATOM 0 HA THR A 25 16.346 21.838 19.327 1.00 0.00 H new ATOM 0 HB THR A 25 16.300 22.905 21.460 1.00 0.00 H new ATOM 0 HG1 THR A 25 17.588 24.809 20.839 1.00 0.00 H new ATOM 0 HG21 THR A 25 18.302 23.644 22.677 1.00 0.00 H new ATOM 0 HG22 THR A 25 18.110 21.875 22.667 1.00 0.00 H new ATOM 0 HG23 THR A 25 19.306 22.646 21.598 1.00 0.00 H new ATOM 397 N ASN A 26 18.449 22.136 17.965 1.00 0.00 N ATOM 398 CA ASN A 26 19.583 22.198 17.023 1.00 0.00 C ATOM 399 C ASN A 26 19.833 23.631 16.535 1.00 0.00 C ATOM 400 O ASN A 26 20.985 24.028 16.379 1.00 0.00 O ATOM 401 CB ASN A 26 19.390 21.191 15.891 1.00 0.00 C ATOM 402 CG ASN A 26 18.110 21.380 15.083 1.00 0.00 C ATOM 403 OD1 ASN A 26 17.852 22.407 14.474 1.00 0.00 O ATOM 404 ND2 ASN A 26 17.219 20.408 15.086 1.00 0.00 N ATOM 0 H ASN A 26 17.612 22.589 17.598 1.00 0.00 H new ATOM 0 HA ASN A 26 20.494 21.908 17.547 1.00 0.00 H new ATOM 0 HB2 ASN A 26 20.243 21.256 15.216 1.00 0.00 H new ATOM 0 HB3 ASN A 26 19.393 20.186 16.312 1.00 0.00 H new ATOM 0 HD21 ASN A 26 16.337 20.523 14.587 1.00 0.00 H new ATOM 0 HD22 ASN A 26 17.412 19.541 15.587 1.00 0.00 H new ATOM 411 N THR A 27 18.769 24.412 16.346 1.00 0.00 N ATOM 412 CA THR A 27 18.776 25.797 15.909 1.00 0.00 C ATOM 413 C THR A 27 17.722 26.590 16.698 1.00 0.00 C ATOM 414 O THR A 27 16.733 26.025 17.163 1.00 0.00 O ATOM 415 CB THR A 27 18.490 25.894 14.394 1.00 0.00 C ATOM 416 OG1 THR A 27 17.355 25.142 14.028 1.00 0.00 O ATOM 417 CG2 THR A 27 19.649 25.378 13.536 1.00 0.00 C ATOM 0 H THR A 27 17.823 24.067 16.506 1.00 0.00 H new ATOM 0 HA THR A 27 19.763 26.220 16.097 1.00 0.00 H new ATOM 0 HB THR A 27 18.334 26.957 14.211 1.00 0.00 H new ATOM 0 HG1 THR A 27 17.535 24.189 14.167 1.00 0.00 H new ATOM 0 HG21 THR A 27 19.390 25.471 12.481 1.00 0.00 H new ATOM 0 HG22 THR A 27 20.544 25.964 13.743 1.00 0.00 H new ATOM 0 HG23 THR A 27 19.838 24.331 13.772 1.00 0.00 H new ATOM 425 N GLY A 28 17.906 27.911 16.863 1.00 0.00 N ATOM 426 CA GLY A 28 17.011 28.802 17.555 1.00 0.00 C ATOM 427 C GLY A 28 17.523 29.419 18.857 1.00 0.00 C ATOM 428 O GLY A 28 18.089 30.502 18.828 1.00 0.00 O ATOM 0 H GLY A 28 18.727 28.391 16.493 1.00 0.00 H new ATOM 0 HA2 GLY A 28 16.746 29.613 16.876 1.00 0.00 H new ATOM 0 HA3 GLY A 28 16.093 28.258 17.775 1.00 0.00 H new ATOM 432 N SER A 29 17.269 28.761 19.994 1.00 0.00 N ATOM 433 CA SER A 29 17.703 29.223 21.330 1.00 0.00 C ATOM 434 C SER A 29 18.785 28.423 21.992 1.00 0.00 C ATOM 435 O SER A 29 18.628 27.208 22.171 1.00 0.00 O ATOM 436 CB SER A 29 16.477 29.211 22.282 1.00 0.00 C ATOM 437 OG SER A 29 15.477 30.116 21.859 1.00 0.00 O ATOM 0 H SER A 29 16.751 27.883 20.019 1.00 0.00 H new ATOM 0 HA SER A 29 18.123 30.213 21.154 1.00 0.00 H new ATOM 0 HB2 SER A 29 16.061 28.204 22.327 1.00 0.00 H new ATOM 0 HB3 SER A 29 16.798 29.469 23.291 1.00 0.00 H new ATOM 0 HG SER A 29 14.720 30.081 22.480 1.00 0.00 H new ATOM 443 N GLY A 30 19.873 29.100 22.386 1.00 0.00 N ATOM 444 CA GLY A 30 21.076 28.533 23.017 1.00 0.00 C ATOM 445 C GLY A 30 22.367 29.258 22.593 1.00 0.00 C ATOM 446 O GLY A 30 22.697 29.303 21.407 1.00 0.00 O ATOM 0 H GLY A 30 19.942 30.111 22.267 1.00 0.00 H new ATOM 0 HA2 GLY A 30 20.973 28.587 24.101 1.00 0.00 H new ATOM 0 HA3 GLY A 30 21.155 27.477 22.757 1.00 0.00 H new ATOM 450 N THR A 31 23.098 29.852 23.547 1.00 0.00 N ATOM 451 CA THR A 31 24.352 30.567 23.265 1.00 0.00 C ATOM 452 C THR A 31 25.411 30.282 24.336 1.00 0.00 C ATOM 453 O THR A 31 25.072 30.271 25.516 1.00 0.00 O ATOM 454 CB THR A 31 24.111 32.080 23.064 1.00 0.00 C ATOM 455 OG1 THR A 31 25.322 32.691 22.655 1.00 0.00 O ATOM 456 CG2 THR A 31 23.619 32.837 24.296 1.00 0.00 C ATOM 0 H THR A 31 22.838 29.851 24.533 1.00 0.00 H new ATOM 0 HA THR A 31 24.746 30.186 22.323 1.00 0.00 H new ATOM 0 HB THR A 31 23.318 32.140 22.318 1.00 0.00 H new ATOM 0 HG1 THR A 31 25.176 33.651 22.524 1.00 0.00 H new ATOM 0 HG21 THR A 31 23.482 33.889 24.046 1.00 0.00 H new ATOM 0 HG22 THR A 31 22.669 32.416 24.627 1.00 0.00 H new ATOM 0 HG23 THR A 31 24.354 32.747 25.096 1.00 0.00 H new ATOM 464 N PRO A 32 26.698 30.062 23.985 1.00 0.00 N ATOM 465 CA PRO A 32 27.776 29.839 24.964 1.00 0.00 C ATOM 466 C PRO A 32 28.066 30.983 25.975 1.00 0.00 C ATOM 467 O PRO A 32 28.824 30.759 26.918 1.00 0.00 O ATOM 468 CB PRO A 32 29.052 29.543 24.141 1.00 0.00 C ATOM 469 CG PRO A 32 28.522 29.153 22.768 1.00 0.00 C ATOM 470 CD PRO A 32 27.250 29.993 22.636 1.00 0.00 C ATOM 0 HA PRO A 32 27.447 29.021 25.605 1.00 0.00 H new ATOM 0 HB2 PRO A 32 29.702 30.416 24.085 1.00 0.00 H new ATOM 0 HB3 PRO A 32 29.637 28.738 24.587 1.00 0.00 H new ATOM 0 HG2 PRO A 32 29.239 29.381 21.979 1.00 0.00 H new ATOM 0 HG3 PRO A 32 28.309 28.086 22.706 1.00 0.00 H new ATOM 0 HD2 PRO A 32 27.473 30.988 22.250 1.00 0.00 H new ATOM 0 HD3 PRO A 32 26.544 29.533 21.944 1.00 0.00 H new HETATM 478 N NH2 A 33 27.543 32.197 25.778 1.00 0.00 N TER 481 NH2 A 33