USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=13 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= 0.768 K(o=1.8,f=-3.3!) USER MOD Set 1.2: A 27 THR OG1 : rot -62:sc= 1.05 USER MOD Set 2.1: A 17 HIS : no HE2:sc= 1.02 K(o=1.9,f=-6.1!) USER MOD Set 2.2: A 20 GLN : amide:sc= 0.914 K(o=1.9,f=-1.9) USER MOD Set 3.1: A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 3.2: A 14 GLN : amide:sc= 0 X(o=0,f=-0.076) USER MOD Set 4.1: A 3 ASN : amide:sc= 0.402 X(o=0.77,f=0.87) USER MOD Set 4.2: A 5 SER OG : rot 180:sc= 0 USER MOD Set 4.3: A 6 THR OG1 : rot -179:sc= 0.369 USER MOD Single : A 1 CYS N :NH3+ 151:sc= 0.0601 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 73:sc= 1.12 USER MOD Single : A 18 LYS NZ :NH3+ 163:sc= 1.16 (180deg=0.875) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 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 43.718 30.024 24.176 1.00 0.00 N ATOM 2 CA CYS A 1 44.246 28.655 24.302 1.00 0.00 C ATOM 3 C CYS A 1 45.745 28.736 24.581 1.00 0.00 C ATOM 4 O CYS A 1 46.398 29.591 23.994 1.00 0.00 O ATOM 5 CB CYS A 1 43.940 27.804 23.049 1.00 0.00 C ATOM 6 SG CYS A 1 44.752 26.186 23.012 1.00 0.00 S ATOM 0 H1 CYS A 1 42.896 30.022 23.539 1.00 0.00 H new ATOM 0 H2 CYS A 1 43.429 30.372 25.112 1.00 0.00 H new ATOM 0 H3 CYS A 1 44.455 30.646 23.788 1.00 0.00 H new ATOM 0 HA CYS A 1 43.751 28.152 25.133 1.00 0.00 H new ATOM 0 HB2 CYS A 1 42.862 27.655 22.983 1.00 0.00 H new ATOM 0 HB3 CYS A 1 44.240 28.365 22.164 1.00 0.00 H new ATOM 11 N SER A 2 46.290 27.846 25.423 1.00 0.00 N ATOM 12 CA SER A 2 47.724 27.735 25.740 1.00 0.00 C ATOM 13 C SER A 2 48.382 26.397 25.328 1.00 0.00 C ATOM 14 O SER A 2 49.496 26.410 24.811 1.00 0.00 O ATOM 15 CB SER A 2 47.909 27.957 27.237 1.00 0.00 C ATOM 16 OG SER A 2 47.074 27.068 27.968 1.00 0.00 O ATOM 0 H SER A 2 45.725 27.158 25.921 1.00 0.00 H new ATOM 0 HA SER A 2 48.230 28.498 25.148 1.00 0.00 H new ATOM 0 HB2 SER A 2 48.952 27.797 27.510 1.00 0.00 H new ATOM 0 HB3 SER A 2 47.667 28.989 27.492 1.00 0.00 H new ATOM 0 HG SER A 2 47.200 27.216 28.929 1.00 0.00 H new ATOM 22 N ASN A 3 47.665 25.274 25.466 1.00 0.00 N ATOM 23 CA ASN A 3 48.114 23.939 25.082 1.00 0.00 C ATOM 24 C ASN A 3 47.034 23.254 24.238 1.00 0.00 C ATOM 25 O ASN A 3 46.035 22.767 24.772 1.00 0.00 O ATOM 26 CB ASN A 3 48.495 23.136 26.328 1.00 0.00 C ATOM 27 CG ASN A 3 49.029 21.765 25.939 1.00 0.00 C ATOM 28 OD1 ASN A 3 49.846 21.622 25.043 1.00 0.00 O ATOM 29 ND2 ASN A 3 48.543 20.710 26.536 1.00 0.00 N ATOM 0 H ASN A 3 46.725 25.275 25.862 1.00 0.00 H new ATOM 0 HA ASN A 3 49.010 24.006 24.464 1.00 0.00 H new ATOM 0 HB2 ASN A 3 49.249 23.677 26.900 1.00 0.00 H new ATOM 0 HB3 ASN A 3 47.625 23.023 26.975 1.00 0.00 H new ATOM 0 HD21 ASN A 3 48.847 19.778 26.252 1.00 0.00 H new ATOM 0 HD22 ASN A 3 47.860 20.818 27.286 1.00 0.00 H new ATOM 36 N LEU A 4 47.211 23.230 22.897 1.00 0.00 N ATOM 37 CA LEU A 4 46.244 22.675 21.932 1.00 0.00 C ATOM 38 C LEU A 4 45.665 21.299 22.283 1.00 0.00 C ATOM 39 O LEU A 4 44.467 21.131 22.086 1.00 0.00 O ATOM 40 CB LEU A 4 46.778 22.762 20.504 1.00 0.00 C ATOM 41 CG LEU A 4 46.539 24.127 19.843 1.00 0.00 C ATOM 42 CD1 LEU A 4 47.288 24.194 18.505 1.00 0.00 C ATOM 43 CD2 LEU A 4 45.056 24.383 19.537 1.00 0.00 C ATOM 0 H LEU A 4 48.048 23.604 22.450 1.00 0.00 H new ATOM 0 HA LEU A 4 45.369 23.321 22.004 1.00 0.00 H new ATOM 0 HB2 LEU A 4 47.848 22.553 20.511 1.00 0.00 H new ATOM 0 HB3 LEU A 4 46.306 21.987 19.900 1.00 0.00 H new ATOM 0 HG LEU A 4 46.895 24.876 20.550 1.00 0.00 H new ATOM 0 HD11 LEU A 4 47.115 25.164 18.040 1.00 0.00 H new ATOM 0 HD12 LEU A 4 48.356 24.060 18.679 1.00 0.00 H new ATOM 0 HD13 LEU A 4 46.926 23.406 17.845 1.00 0.00 H new ATOM 0 HD21 LEU A 4 44.944 25.362 19.071 1.00 0.00 H new ATOM 0 HD22 LEU A 4 44.686 23.614 18.859 1.00 0.00 H new ATOM 0 HD23 LEU A 4 44.483 24.355 20.464 1.00 0.00 H new ATOM 55 N SER A 5 46.437 20.302 22.744 1.00 0.00 N ATOM 56 CA SER A 5 45.871 18.976 23.056 1.00 0.00 C ATOM 57 C SER A 5 44.766 19.119 24.125 1.00 0.00 C ATOM 58 O SER A 5 43.641 18.645 23.928 1.00 0.00 O ATOM 59 CB SER A 5 46.950 17.979 23.494 1.00 0.00 C ATOM 60 OG SER A 5 47.738 18.471 24.565 1.00 0.00 O ATOM 0 H SER A 5 47.440 20.384 22.908 1.00 0.00 H new ATOM 0 HA SER A 5 45.429 18.571 22.146 1.00 0.00 H new ATOM 0 HB2 SER A 5 46.477 17.044 23.794 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.596 17.751 22.646 1.00 0.00 H new ATOM 0 HG SER A 5 48.410 17.802 24.811 1.00 0.00 H new ATOM 66 N THR A 6 45.039 19.841 25.226 1.00 0.00 N ATOM 67 CA THR A 6 44.074 20.104 26.297 1.00 0.00 C ATOM 68 C THR A 6 42.910 20.963 25.783 1.00 0.00 C ATOM 69 O THR A 6 41.753 20.673 26.084 1.00 0.00 O ATOM 70 CB THR A 6 44.753 20.799 27.490 1.00 0.00 C ATOM 71 OG1 THR A 6 45.979 20.171 27.806 1.00 0.00 O ATOM 72 CG2 THR A 6 43.897 20.730 28.755 1.00 0.00 C ATOM 0 H THR A 6 45.952 20.263 25.395 1.00 0.00 H new ATOM 0 HA THR A 6 43.680 19.144 26.632 1.00 0.00 H new ATOM 0 HB THR A 6 44.900 21.835 27.187 1.00 0.00 H new ATOM 0 HG1 THR A 6 46.387 20.619 28.576 1.00 0.00 H new ATOM 0 HG21 THR A 6 44.414 21.233 29.572 1.00 0.00 H new ATOM 0 HG22 THR A 6 42.941 21.221 28.574 1.00 0.00 H new ATOM 0 HG23 THR A 6 43.725 19.687 29.021 1.00 0.00 H new ATOM 80 N CYS A 7 43.181 21.992 24.964 1.00 0.00 N ATOM 81 CA CYS A 7 42.137 22.846 24.374 1.00 0.00 C ATOM 82 C CYS A 7 41.169 22.039 23.486 1.00 0.00 C ATOM 83 O CYS A 7 39.960 22.246 23.565 1.00 0.00 O ATOM 84 CB CYS A 7 42.769 23.982 23.565 1.00 0.00 C ATOM 85 SG CYS A 7 43.862 25.101 24.490 1.00 0.00 S ATOM 0 H CYS A 7 44.128 22.255 24.692 1.00 0.00 H new ATOM 0 HA CYS A 7 41.560 23.269 25.196 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.338 23.545 22.745 1.00 0.00 H new ATOM 0 HB3 CYS A 7 41.969 24.573 23.119 1.00 0.00 H new ATOM 90 N VAL A 8 41.688 21.111 22.664 1.00 0.00 N ATOM 91 CA VAL A 8 40.884 20.226 21.804 1.00 0.00 C ATOM 92 C VAL A 8 40.056 19.282 22.682 1.00 0.00 C ATOM 93 O VAL A 8 38.862 19.187 22.428 1.00 0.00 O ATOM 94 CB VAL A 8 41.763 19.476 20.778 1.00 0.00 C ATOM 95 CG1 VAL A 8 40.985 18.396 20.015 1.00 0.00 C ATOM 96 CG2 VAL A 8 42.295 20.457 19.724 1.00 0.00 C ATOM 0 H VAL A 8 42.692 20.952 22.577 1.00 0.00 H new ATOM 0 HA VAL A 8 40.194 20.827 21.212 1.00 0.00 H new ATOM 0 HB VAL A 8 42.566 19.013 21.351 1.00 0.00 H new ATOM 0 HG11 VAL A 8 41.650 17.900 19.307 1.00 0.00 H new ATOM 0 HG12 VAL A 8 40.594 17.663 20.720 1.00 0.00 H new ATOM 0 HG13 VAL A 8 40.158 18.857 19.474 1.00 0.00 H new ATOM 0 HG21 VAL A 8 42.913 19.919 19.005 1.00 0.00 H new ATOM 0 HG22 VAL A 8 41.457 20.923 19.205 1.00 0.00 H new ATOM 0 HG23 VAL A 8 42.893 21.227 20.212 1.00 0.00 H new ATOM 106 N LEU A 9 40.623 18.642 23.721 1.00 0.00 N ATOM 107 CA LEU A 9 39.856 17.777 24.619 1.00 0.00 C ATOM 108 C LEU A 9 38.740 18.580 25.322 1.00 0.00 C ATOM 109 O LEU A 9 37.620 18.082 25.479 1.00 0.00 O ATOM 110 CB LEU A 9 40.794 17.111 25.652 1.00 0.00 C ATOM 111 CG LEU A 9 41.720 16.029 25.068 1.00 0.00 C ATOM 112 CD1 LEU A 9 42.721 15.591 26.136 1.00 0.00 C ATOM 113 CD2 LEU A 9 40.949 14.789 24.602 1.00 0.00 C ATOM 0 H LEU A 9 41.613 18.712 23.955 1.00 0.00 H new ATOM 0 HA LEU A 9 39.384 16.991 24.030 1.00 0.00 H new ATOM 0 HB2 LEU A 9 41.407 17.883 26.118 1.00 0.00 H new ATOM 0 HB3 LEU A 9 40.188 16.666 26.441 1.00 0.00 H new ATOM 0 HG LEU A 9 42.221 16.467 24.205 1.00 0.00 H new ATOM 0 HD11 LEU A 9 43.379 14.825 25.726 1.00 0.00 H new ATOM 0 HD12 LEU A 9 43.316 16.449 26.451 1.00 0.00 H new ATOM 0 HD13 LEU A 9 42.184 15.187 26.994 1.00 0.00 H new ATOM 0 HD21 LEU A 9 41.648 14.056 24.199 1.00 0.00 H new ATOM 0 HD22 LEU A 9 40.415 14.354 25.447 1.00 0.00 H new ATOM 0 HD23 LEU A 9 40.235 15.074 23.829 1.00 0.00 H new ATOM 125 N GLY A 10 39.008 19.856 25.653 1.00 0.00 N ATOM 126 CA GLY A 10 38.031 20.770 26.260 1.00 0.00 C ATOM 127 C GLY A 10 36.912 21.083 25.277 1.00 0.00 C ATOM 128 O GLY A 10 35.736 21.002 25.622 1.00 0.00 O ATOM 0 H GLY A 10 39.922 20.284 25.503 1.00 0.00 H new ATOM 0 HA2 GLY A 10 37.616 20.321 27.162 1.00 0.00 H new ATOM 0 HA3 GLY A 10 38.526 21.693 26.562 1.00 0.00 H new ATOM 132 N LYS A 11 37.240 21.412 24.015 1.00 0.00 N ATOM 133 CA LYS A 11 36.267 21.675 22.938 1.00 0.00 C ATOM 134 C LYS A 11 35.447 20.416 22.641 1.00 0.00 C ATOM 135 O LYS A 11 34.241 20.541 22.465 1.00 0.00 O ATOM 136 CB LYS A 11 36.968 22.229 21.680 1.00 0.00 C ATOM 137 CG LYS A 11 37.261 23.737 21.779 1.00 0.00 C ATOM 138 CD LYS A 11 35.993 24.589 21.580 1.00 0.00 C ATOM 139 CE LYS A 11 36.294 26.091 21.520 1.00 0.00 C ATOM 140 NZ LYS A 11 36.619 26.654 22.850 1.00 0.00 N ATOM 0 H LYS A 11 38.208 21.505 23.708 1.00 0.00 H new ATOM 0 HA LYS A 11 35.572 22.445 23.273 1.00 0.00 H new ATOM 0 HB2 LYS A 11 37.903 21.691 21.523 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.342 22.041 20.808 1.00 0.00 H new ATOM 0 HG2 LYS A 11 37.696 23.958 22.754 1.00 0.00 H new ATOM 0 HG3 LYS A 11 38.003 24.012 21.029 1.00 0.00 H new ATOM 0 HD2 LYS A 11 35.497 24.285 20.659 1.00 0.00 H new ATOM 0 HD3 LYS A 11 35.297 24.394 22.396 1.00 0.00 H new ATOM 0 HE2 LYS A 11 37.129 26.265 20.841 1.00 0.00 H new ATOM 0 HE3 LYS A 11 35.432 26.615 21.107 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 36.815 27.671 22.758 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 35.814 26.513 23.493 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 37.457 26.174 23.235 1.00 0.00 H new ATOM 154 N LEU A 12 36.061 19.228 22.633 1.00 0.00 N ATOM 155 CA LEU A 12 35.375 17.954 22.423 1.00 0.00 C ATOM 156 C LEU A 12 34.402 17.708 23.602 1.00 0.00 C ATOM 157 O LEU A 12 33.267 17.302 23.375 1.00 0.00 O ATOM 158 CB LEU A 12 36.391 16.807 22.297 1.00 0.00 C ATOM 159 CG LEU A 12 37.100 16.746 20.933 1.00 0.00 C ATOM 160 CD1 LEU A 12 38.313 15.822 21.039 1.00 0.00 C ATOM 161 CD2 LEU A 12 36.184 16.201 19.835 1.00 0.00 C ATOM 0 H LEU A 12 37.066 19.126 22.775 1.00 0.00 H new ATOM 0 HA LEU A 12 34.808 17.992 21.493 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.141 16.912 23.081 1.00 0.00 H new ATOM 0 HB3 LEU A 12 35.879 15.861 22.471 1.00 0.00 H new ATOM 0 HG LEU A 12 37.393 17.762 20.670 1.00 0.00 H new ATOM 0 HD11 LEU A 12 38.820 15.775 20.075 1.00 0.00 H new ATOM 0 HD12 LEU A 12 39.000 16.209 21.792 1.00 0.00 H new ATOM 0 HD13 LEU A 12 37.985 14.823 21.326 1.00 0.00 H new ATOM 0 HD21 LEU A 12 36.725 16.175 18.889 1.00 0.00 H new ATOM 0 HD22 LEU A 12 35.862 15.193 20.097 1.00 0.00 H new ATOM 0 HD23 LEU A 12 35.311 16.846 19.736 1.00 0.00 H new ATOM 173 N SER A 13 34.812 18.032 24.842 1.00 0.00 N ATOM 174 CA SER A 13 33.959 17.897 26.032 1.00 0.00 C ATOM 175 C SER A 13 32.769 18.860 25.894 1.00 0.00 C ATOM 176 O SER A 13 31.630 18.482 26.159 1.00 0.00 O ATOM 177 CB SER A 13 34.765 18.150 27.328 1.00 0.00 C ATOM 178 OG SER A 13 35.829 17.210 27.420 1.00 0.00 O ATOM 0 H SER A 13 35.744 18.394 25.045 1.00 0.00 H new ATOM 0 HA SER A 13 33.581 16.877 26.103 1.00 0.00 H new ATOM 0 HB2 SER A 13 35.162 19.165 27.329 1.00 0.00 H new ATOM 0 HB3 SER A 13 34.113 18.062 28.197 1.00 0.00 H new ATOM 0 HG SER A 13 36.521 17.434 26.764 1.00 0.00 H new ATOM 184 N GLN A 14 33.009 20.088 25.417 1.00 0.00 N ATOM 185 CA GLN A 14 31.990 21.127 25.168 1.00 0.00 C ATOM 186 C GLN A 14 31.009 20.609 24.094 1.00 0.00 C ATOM 187 O GLN A 14 29.807 20.833 24.183 1.00 0.00 O ATOM 188 CB GLN A 14 32.678 22.445 24.797 1.00 0.00 C ATOM 189 CG GLN A 14 31.729 23.648 24.701 1.00 0.00 C ATOM 190 CD GLN A 14 32.404 24.863 24.049 1.00 0.00 C ATOM 191 OE1 GLN A 14 33.573 25.182 24.234 1.00 0.00 O ATOM 192 NE2 GLN A 14 31.680 25.617 23.247 1.00 0.00 N ATOM 0 H GLN A 14 33.951 20.401 25.184 1.00 0.00 H new ATOM 0 HA GLN A 14 31.404 21.335 26.063 1.00 0.00 H new ATOM 0 HB2 GLN A 14 33.446 22.662 25.539 1.00 0.00 H new ATOM 0 HB3 GLN A 14 33.185 22.320 23.840 1.00 0.00 H new ATOM 0 HG2 GLN A 14 30.848 23.369 24.123 1.00 0.00 H new ATOM 0 HG3 GLN A 14 31.383 23.918 25.699 1.00 0.00 H new ATOM 0 HE21 GLN A 14 30.703 25.382 23.070 1.00 0.00 H new ATOM 0 HE22 GLN A 14 32.096 26.436 22.803 1.00 0.00 H new ATOM 201 N GLU A 15 31.519 19.890 23.091 1.00 0.00 N ATOM 202 CA GLU A 15 30.733 19.301 21.983 1.00 0.00 C ATOM 203 C GLU A 15 29.876 18.149 22.572 1.00 0.00 C ATOM 204 O GLU A 15 28.677 18.119 22.307 1.00 0.00 O ATOM 205 CB GLU A 15 31.630 18.853 20.811 1.00 0.00 C ATOM 206 CG GLU A 15 30.784 18.473 19.593 1.00 0.00 C ATOM 207 CD GLU A 15 31.294 19.169 18.322 1.00 0.00 C ATOM 208 OE1 GLU A 15 30.880 20.341 18.114 1.00 0.00 O ATOM 209 OE2 GLU A 15 32.068 18.548 17.566 1.00 0.00 O ATOM 0 H GLU A 15 32.517 19.691 23.017 1.00 0.00 H new ATOM 0 HA GLU A 15 30.072 20.051 21.549 1.00 0.00 H new ATOM 0 HB2 GLU A 15 32.317 19.656 20.546 1.00 0.00 H new ATOM 0 HB3 GLU A 15 32.238 18.002 21.117 1.00 0.00 H new ATOM 0 HG2 GLU A 15 30.808 17.392 19.453 1.00 0.00 H new ATOM 0 HG3 GLU A 15 29.744 18.749 19.769 1.00 0.00 H new ATOM 216 N LEU A 16 30.437 17.271 23.417 1.00 0.00 N ATOM 217 CA LEU A 16 29.717 16.162 24.050 1.00 0.00 C ATOM 218 C LEU A 16 28.620 16.746 24.986 1.00 0.00 C ATOM 219 O LEU A 16 27.532 16.169 25.069 1.00 0.00 O ATOM 220 CB LEU A 16 30.684 15.292 24.877 1.00 0.00 C ATOM 221 CG LEU A 16 31.627 14.400 24.054 1.00 0.00 C ATOM 222 CD1 LEU A 16 32.637 13.736 24.990 1.00 0.00 C ATOM 223 CD2 LEU A 16 30.871 13.297 23.311 1.00 0.00 C ATOM 0 H LEU A 16 31.421 17.315 23.682 1.00 0.00 H new ATOM 0 HA LEU A 16 29.265 15.541 23.277 1.00 0.00 H new ATOM 0 HB2 LEU A 16 31.286 15.946 25.508 1.00 0.00 H new ATOM 0 HB3 LEU A 16 30.098 14.658 25.542 1.00 0.00 H new ATOM 0 HG LEU A 16 32.122 15.037 23.321 1.00 0.00 H new ATOM 0 HD11 LEU A 16 33.308 13.102 24.410 1.00 0.00 H new ATOM 0 HD12 LEU A 16 33.216 14.503 25.504 1.00 0.00 H new ATOM 0 HD13 LEU A 16 32.108 13.128 25.724 1.00 0.00 H new ATOM 0 HD21 LEU A 16 31.577 12.691 22.743 1.00 0.00 H new ATOM 0 HD22 LEU A 16 30.348 12.666 24.030 1.00 0.00 H new ATOM 0 HD23 LEU A 16 30.148 13.746 22.630 1.00 0.00 H new ATOM 235 N HIS A 17 28.856 17.883 25.633 1.00 0.00 N ATOM 236 CA HIS A 17 27.865 18.537 26.467 1.00 0.00 C ATOM 237 C HIS A 17 26.687 18.987 25.594 1.00 0.00 C ATOM 238 O HIS A 17 25.541 18.664 25.898 1.00 0.00 O ATOM 239 CB HIS A 17 28.533 19.698 27.290 1.00 0.00 C ATOM 240 CG HIS A 17 27.736 20.148 28.492 1.00 0.00 C ATOM 241 ND1 HIS A 17 26.657 19.501 29.057 1.00 0.00 N ATOM 242 CD2 HIS A 17 28.022 21.225 29.280 1.00 0.00 C ATOM 243 CE1 HIS A 17 26.298 20.185 30.156 1.00 0.00 C ATOM 244 NE2 HIS A 17 27.089 21.255 30.327 1.00 0.00 N ATOM 0 H HIS A 17 29.748 18.376 25.590 1.00 0.00 H new ATOM 0 HA HIS A 17 27.460 17.845 27.206 1.00 0.00 H new ATOM 0 HB2 HIS A 17 29.518 19.371 27.624 1.00 0.00 H new ATOM 0 HB3 HIS A 17 28.687 20.552 26.631 1.00 0.00 H new ATOM 0 HD1 HIS A 17 26.211 18.654 28.704 1.00 0.00 H new ATOM 0 HD2 HIS A 17 28.825 21.930 29.125 1.00 0.00 H new ATOM 0 HE1 HIS A 17 25.485 19.911 30.812 1.00 0.00 H new ATOM 252 N LYS A 18 26.918 19.760 24.512 1.00 0.00 N ATOM 253 CA LYS A 18 25.813 20.176 23.620 1.00 0.00 C ATOM 254 C LYS A 18 25.143 18.995 22.939 1.00 0.00 C ATOM 255 O LYS A 18 23.962 19.052 22.626 1.00 0.00 O ATOM 256 CB LYS A 18 26.215 21.324 22.637 1.00 0.00 C ATOM 257 CG LYS A 18 27.200 20.875 21.550 1.00 0.00 C ATOM 258 CD LYS A 18 27.574 21.969 20.539 1.00 0.00 C ATOM 259 CE LYS A 18 28.551 21.336 19.539 1.00 0.00 C ATOM 260 NZ LYS A 18 29.097 22.249 18.507 1.00 0.00 N ATOM 0 H LYS A 18 27.839 20.103 24.238 1.00 0.00 H new ATOM 0 HA LYS A 18 25.050 20.616 24.263 1.00 0.00 H new ATOM 0 HB2 LYS A 18 25.316 21.718 22.163 1.00 0.00 H new ATOM 0 HB3 LYS A 18 26.660 22.141 23.206 1.00 0.00 H new ATOM 0 HG2 LYS A 18 28.110 20.514 22.029 1.00 0.00 H new ATOM 0 HG3 LYS A 18 26.767 20.032 21.011 1.00 0.00 H new ATOM 0 HD2 LYS A 18 26.687 22.343 20.028 1.00 0.00 H new ATOM 0 HD3 LYS A 18 28.034 22.819 21.043 1.00 0.00 H new ATOM 0 HE2 LYS A 18 29.384 20.907 20.095 1.00 0.00 H new ATOM 0 HE3 LYS A 18 28.045 20.512 19.037 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 29.940 21.820 18.075 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 28.378 22.414 17.774 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 29.357 23.155 18.947 1.00 0.00 H new ATOM 274 N LEU A 19 25.853 17.881 22.748 1.00 0.00 N ATOM 275 CA LEU A 19 25.322 16.629 22.154 1.00 0.00 C ATOM 276 C LEU A 19 24.175 16.045 23.001 1.00 0.00 C ATOM 277 O LEU A 19 23.339 15.312 22.478 1.00 0.00 O ATOM 278 CB LEU A 19 26.488 15.633 21.945 1.00 0.00 C ATOM 279 CG LEU A 19 26.189 14.356 21.140 1.00 0.00 C ATOM 280 CD1 LEU A 19 25.835 14.654 19.683 1.00 0.00 C ATOM 281 CD2 LEU A 19 27.439 13.470 21.142 1.00 0.00 C ATOM 0 H LEU A 19 26.838 17.812 23.005 1.00 0.00 H new ATOM 0 HA LEU A 19 24.883 16.843 21.179 1.00 0.00 H new ATOM 0 HB2 LEU A 19 27.300 16.163 21.447 1.00 0.00 H new ATOM 0 HB3 LEU A 19 26.857 15.335 22.926 1.00 0.00 H new ATOM 0 HG LEU A 19 25.336 13.867 21.610 1.00 0.00 H new ATOM 0 HD11 LEU A 19 25.633 13.720 19.159 1.00 0.00 H new ATOM 0 HD12 LEU A 19 24.950 15.289 19.646 1.00 0.00 H new ATOM 0 HD13 LEU A 19 26.669 15.166 19.203 1.00 0.00 H new ATOM 0 HD21 LEU A 19 27.241 12.561 20.575 1.00 0.00 H new ATOM 0 HD22 LEU A 19 28.268 14.010 20.685 1.00 0.00 H new ATOM 0 HD23 LEU A 19 27.698 13.208 22.168 1.00 0.00 H new ATOM 293 N GLN A 20 24.090 16.390 24.299 1.00 0.00 N ATOM 294 CA GLN A 20 23.023 15.949 25.211 1.00 0.00 C ATOM 295 C GLN A 20 21.698 16.689 24.939 1.00 0.00 C ATOM 296 O GLN A 20 20.632 16.079 25.037 1.00 0.00 O ATOM 297 CB GLN A 20 23.429 16.195 26.676 1.00 0.00 C ATOM 298 CG GLN A 20 24.697 15.444 27.105 1.00 0.00 C ATOM 299 CD GLN A 20 25.144 15.836 28.512 1.00 0.00 C ATOM 300 OE1 GLN A 20 25.523 16.963 28.784 1.00 0.00 O ATOM 301 NE2 GLN A 20 25.143 14.930 29.466 1.00 0.00 N ATOM 0 H GLN A 20 24.776 16.995 24.750 1.00 0.00 H new ATOM 0 HA GLN A 20 22.876 14.883 25.035 1.00 0.00 H new ATOM 0 HB2 GLN A 20 23.584 17.264 26.825 1.00 0.00 H new ATOM 0 HB3 GLN A 20 22.606 15.898 27.326 1.00 0.00 H new ATOM 0 HG2 GLN A 20 24.512 14.370 27.069 1.00 0.00 H new ATOM 0 HG3 GLN A 20 25.500 15.653 26.398 1.00 0.00 H new ATOM 0 HE21 GLN A 20 24.831 13.980 29.266 1.00 0.00 H new ATOM 0 HE22 GLN A 20 25.454 15.178 30.405 1.00 0.00 H new ATOM 310 N THR A 21 21.765 17.980 24.582 1.00 0.00 N ATOM 311 CA THR A 21 20.594 18.831 24.258 1.00 0.00 C ATOM 312 C THR A 21 20.267 18.914 22.763 1.00 0.00 C ATOM 313 O THR A 21 19.116 19.151 22.405 1.00 0.00 O ATOM 314 CB THR A 21 20.774 20.242 24.808 1.00 0.00 C ATOM 315 OG1 THR A 21 22.004 20.806 24.385 1.00 0.00 O ATOM 316 CG2 THR A 21 20.783 20.286 26.336 1.00 0.00 C ATOM 0 H THR A 21 22.651 18.479 24.507 1.00 0.00 H new ATOM 0 HA THR A 21 19.750 18.338 24.740 1.00 0.00 H new ATOM 0 HB THR A 21 19.923 20.804 24.424 1.00 0.00 H new ATOM 0 HG1 THR A 21 22.092 21.711 24.751 1.00 0.00 H new ATOM 0 HG21 THR A 21 20.914 21.315 26.670 1.00 0.00 H new ATOM 0 HG22 THR A 21 19.838 19.899 26.717 1.00 0.00 H new ATOM 0 HG23 THR A 21 21.603 19.675 26.713 1.00 0.00 H new ATOM 324 N TYR A 22 21.243 18.574 21.905 1.00 0.00 N ATOM 325 CA TYR A 22 21.135 18.514 20.427 1.00 0.00 C ATOM 326 C TYR A 22 19.827 17.805 19.953 1.00 0.00 C ATOM 327 O TYR A 22 19.151 18.405 19.113 1.00 0.00 O ATOM 328 CB TYR A 22 22.447 17.917 19.911 1.00 0.00 C ATOM 329 CG TYR A 22 22.640 17.702 18.417 1.00 0.00 C ATOM 330 CD1 TYR A 22 22.810 18.807 17.555 1.00 0.00 C ATOM 331 CD2 TYR A 22 22.840 16.393 17.923 1.00 0.00 C ATOM 332 CE1 TYR A 22 23.195 18.609 16.214 1.00 0.00 C ATOM 333 CE2 TYR A 22 23.223 16.192 16.586 1.00 0.00 C ATOM 334 CZ TYR A 22 23.403 17.297 15.728 1.00 0.00 C ATOM 335 OH TYR A 22 23.846 17.096 14.455 1.00 0.00 O ATOM 0 H TYR A 22 22.175 18.320 22.232 1.00 0.00 H new ATOM 0 HA TYR A 22 21.021 19.505 19.988 1.00 0.00 H new ATOM 0 HB2 TYR A 22 23.256 18.562 20.255 1.00 0.00 H new ATOM 0 HB3 TYR A 22 22.580 16.951 20.399 1.00 0.00 H new ATOM 0 HD1 TYR A 22 22.644 19.808 17.925 1.00 0.00 H new ATOM 0 HD2 TYR A 22 22.698 15.544 18.575 1.00 0.00 H new ATOM 0 HE1 TYR A 22 23.331 19.457 15.559 1.00 0.00 H new ATOM 0 HE2 TYR A 22 23.380 15.190 16.215 1.00 0.00 H new ATOM 0 HH TYR A 22 23.935 16.135 14.288 1.00 0.00 H new ATOM 345 N PRO A 23 19.403 16.652 20.507 1.00 0.00 N ATOM 346 CA PRO A 23 18.156 15.978 20.108 1.00 0.00 C ATOM 347 C PRO A 23 16.851 16.786 20.335 1.00 0.00 C ATOM 348 O PRO A 23 15.788 16.278 19.992 1.00 0.00 O ATOM 349 CB PRO A 23 18.107 14.681 20.953 1.00 0.00 C ATOM 350 CG PRO A 23 19.567 14.416 21.310 1.00 0.00 C ATOM 351 CD PRO A 23 20.098 15.836 21.489 1.00 0.00 C ATOM 0 HA PRO A 23 18.185 15.820 19.030 1.00 0.00 H new ATOM 0 HB2 PRO A 23 17.495 14.809 21.846 1.00 0.00 H new ATOM 0 HB3 PRO A 23 17.678 13.853 20.389 1.00 0.00 H new ATOM 0 HG2 PRO A 23 19.666 13.823 22.219 1.00 0.00 H new ATOM 0 HG3 PRO A 23 20.092 13.878 20.520 1.00 0.00 H new ATOM 0 HD2 PRO A 23 19.910 16.198 22.500 1.00 0.00 H new ATOM 0 HD3 PRO A 23 21.176 15.872 21.333 1.00 0.00 H new ATOM 359 N ARG A 24 16.906 17.980 20.945 1.00 0.00 N ATOM 360 CA ARG A 24 15.752 18.852 21.182 1.00 0.00 C ATOM 361 C ARG A 24 15.787 20.135 20.329 1.00 0.00 C ATOM 362 O ARG A 24 14.729 20.708 20.048 1.00 0.00 O ATOM 363 CB ARG A 24 15.651 19.180 22.688 1.00 0.00 C ATOM 364 CG ARG A 24 14.376 19.939 23.122 1.00 0.00 C ATOM 365 CD ARG A 24 13.114 19.075 22.995 1.00 0.00 C ATOM 366 NE ARG A 24 11.884 19.892 23.010 1.00 0.00 N ATOM 367 CZ ARG A 24 10.794 19.702 22.286 1.00 0.00 C ATOM 368 NH1 ARG A 24 10.692 18.723 21.428 1.00 0.00 N ATOM 369 NH2 ARG A 24 9.770 20.494 22.414 1.00 0.00 N ATOM 0 H ARG A 24 17.779 18.374 21.295 1.00 0.00 H new ATOM 0 HA ARG A 24 14.858 18.312 20.870 1.00 0.00 H new ATOM 0 HB2 ARG A 24 15.706 18.247 23.249 1.00 0.00 H new ATOM 0 HB3 ARG A 24 16.520 19.774 22.971 1.00 0.00 H new ATOM 0 HG2 ARG A 24 14.486 20.269 24.155 1.00 0.00 H new ATOM 0 HG3 ARG A 24 14.263 20.835 22.512 1.00 0.00 H new ATOM 0 HD2 ARG A 24 13.158 18.502 22.069 1.00 0.00 H new ATOM 0 HD3 ARG A 24 13.082 18.356 23.814 1.00 0.00 H new ATOM 0 HE ARG A 24 11.874 20.688 23.647 1.00 0.00 H new ATOM 0 HH11 ARG A 24 11.469 18.074 21.299 1.00 0.00 H new ATOM 0 HH12 ARG A 24 9.836 18.607 20.886 1.00 0.00 H new ATOM 0 HH21 ARG A 24 9.804 21.269 23.077 1.00 0.00 H new ATOM 0 HH22 ARG A 24 8.933 20.340 21.852 1.00 0.00 H new ATOM 383 N THR A 25 16.976 20.587 19.922 1.00 0.00 N ATOM 384 CA THR A 25 17.192 21.759 19.061 1.00 0.00 C ATOM 385 C THR A 25 18.634 21.769 18.543 1.00 0.00 C ATOM 386 O THR A 25 19.584 21.927 19.310 1.00 0.00 O ATOM 387 CB THR A 25 16.840 23.083 19.756 1.00 0.00 C ATOM 388 OG1 THR A 25 17.288 24.191 18.998 1.00 0.00 O ATOM 389 CG2 THR A 25 17.396 23.291 21.174 1.00 0.00 C ATOM 0 H THR A 25 17.848 20.132 20.191 1.00 0.00 H new ATOM 0 HA THR A 25 16.509 21.673 18.216 1.00 0.00 H new ATOM 0 HB THR A 25 15.755 23.016 19.834 1.00 0.00 H new ATOM 0 HG1 THR A 25 17.051 25.022 19.461 1.00 0.00 H new ATOM 0 HG21 THR A 25 17.076 24.262 21.551 1.00 0.00 H new ATOM 0 HG22 THR A 25 17.022 22.505 21.830 1.00 0.00 H new ATOM 0 HG23 THR A 25 18.485 23.253 21.147 1.00 0.00 H new ATOM 397 N ASN A 26 18.827 21.598 17.231 1.00 0.00 N ATOM 398 CA ASN A 26 20.156 21.592 16.600 1.00 0.00 C ATOM 399 C ASN A 26 20.646 22.989 16.151 1.00 0.00 C ATOM 400 O ASN A 26 21.847 23.251 16.190 1.00 0.00 O ATOM 401 CB ASN A 26 20.175 20.554 15.459 1.00 0.00 C ATOM 402 CG ASN A 26 19.141 20.788 14.365 1.00 0.00 C ATOM 403 OD1 ASN A 26 18.981 21.885 13.850 1.00 0.00 O ATOM 404 ND2 ASN A 26 18.399 19.776 13.976 1.00 0.00 N ATOM 0 H ASN A 26 18.062 21.459 16.571 1.00 0.00 H new ATOM 0 HA ASN A 26 20.881 21.296 17.359 1.00 0.00 H new ATOM 0 HB2 ASN A 26 21.167 20.550 15.007 1.00 0.00 H new ATOM 0 HB3 ASN A 26 20.015 19.564 15.885 1.00 0.00 H new ATOM 0 HD21 ASN A 26 17.696 19.909 13.249 1.00 0.00 H new ATOM 0 HD22 ASN A 26 18.526 18.857 14.401 1.00 0.00 H new ATOM 411 N THR A 27 19.742 23.893 15.756 1.00 0.00 N ATOM 412 CA THR A 27 20.036 25.245 15.253 1.00 0.00 C ATOM 413 C THR A 27 18.902 26.221 15.588 1.00 0.00 C ATOM 414 O THR A 27 17.727 25.857 15.558 1.00 0.00 O ATOM 415 CB THR A 27 20.237 25.235 13.720 1.00 0.00 C ATOM 416 OG1 THR A 27 19.190 24.564 13.060 1.00 0.00 O ATOM 417 CG2 THR A 27 21.545 24.580 13.277 1.00 0.00 C ATOM 0 H THR A 27 18.741 23.696 15.778 1.00 0.00 H new ATOM 0 HA THR A 27 20.954 25.572 15.742 1.00 0.00 H new ATOM 0 HB THR A 27 20.258 26.290 13.447 1.00 0.00 H new ATOM 0 HG1 THR A 27 19.175 23.625 13.341 1.00 0.00 H new ATOM 0 HG21 THR A 27 21.617 24.610 12.190 1.00 0.00 H new ATOM 0 HG22 THR A 27 22.387 25.119 13.711 1.00 0.00 H new ATOM 0 HG23 THR A 27 21.565 23.543 13.614 1.00 0.00 H new ATOM 425 N GLY A 28 19.245 27.480 15.896 1.00 0.00 N ATOM 426 CA GLY A 28 18.279 28.551 16.183 1.00 0.00 C ATOM 427 C GLY A 28 18.563 29.307 17.483 1.00 0.00 C ATOM 428 O GLY A 28 18.916 30.483 17.436 1.00 0.00 O ATOM 0 H GLY A 28 20.216 27.788 15.954 1.00 0.00 H new ATOM 0 HA2 GLY A 28 18.279 29.259 15.354 1.00 0.00 H new ATOM 0 HA3 GLY A 28 17.279 28.121 16.235 1.00 0.00 H new ATOM 432 N SER A 29 18.407 28.642 18.632 1.00 0.00 N ATOM 433 CA SER A 29 18.638 29.200 19.977 1.00 0.00 C ATOM 434 C SER A 29 19.499 28.262 20.826 1.00 0.00 C ATOM 435 O SER A 29 19.188 27.077 20.944 1.00 0.00 O ATOM 436 CB SER A 29 17.310 29.463 20.694 1.00 0.00 C ATOM 437 OG SER A 29 16.622 30.535 20.076 1.00 0.00 O ATOM 0 H SER A 29 18.107 27.668 18.657 1.00 0.00 H new ATOM 0 HA SER A 29 19.169 30.144 19.850 1.00 0.00 H new ATOM 0 HB2 SER A 29 16.693 28.565 20.672 1.00 0.00 H new ATOM 0 HB3 SER A 29 17.495 29.697 21.742 1.00 0.00 H new ATOM 0 HG SER A 29 15.774 30.692 20.542 1.00 0.00 H new ATOM 443 N GLY A 30 20.571 28.800 21.415 1.00 0.00 N ATOM 444 CA GLY A 30 21.553 28.074 22.225 1.00 0.00 C ATOM 445 C GLY A 30 22.908 28.780 22.229 1.00 0.00 C ATOM 446 O GLY A 30 23.524 28.920 21.177 1.00 0.00 O ATOM 0 H GLY A 30 20.787 29.794 21.337 1.00 0.00 H new ATOM 0 HA2 GLY A 30 21.186 27.982 23.247 1.00 0.00 H new ATOM 0 HA3 GLY A 30 21.670 27.062 21.836 1.00 0.00 H new ATOM 450 N THR A 31 23.356 29.283 23.384 1.00 0.00 N ATOM 451 CA THR A 31 24.635 29.971 23.542 1.00 0.00 C ATOM 452 C THR A 31 25.319 29.604 24.874 1.00 0.00 C ATOM 453 O THR A 31 24.861 30.040 25.928 1.00 0.00 O ATOM 454 CB THR A 31 24.507 31.504 23.344 1.00 0.00 C ATOM 455 OG1 THR A 31 25.787 32.084 23.504 1.00 0.00 O ATOM 456 CG2 THR A 31 23.518 32.239 24.255 1.00 0.00 C ATOM 0 H THR A 31 22.825 29.220 24.253 1.00 0.00 H new ATOM 0 HA THR A 31 25.288 29.616 22.745 1.00 0.00 H new ATOM 0 HB THR A 31 24.096 31.622 22.341 1.00 0.00 H new ATOM 0 HG1 THR A 31 25.724 33.054 23.380 1.00 0.00 H new ATOM 0 HG21 THR A 31 23.524 33.302 24.015 1.00 0.00 H new ATOM 0 HG22 THR A 31 22.516 31.838 24.103 1.00 0.00 H new ATOM 0 HG23 THR A 31 23.810 32.100 25.296 1.00 0.00 H new ATOM 464 N PRO A 32 26.430 28.832 24.867 1.00 0.00 N ATOM 465 CA PRO A 32 27.202 28.466 26.076 1.00 0.00 C ATOM 466 C PRO A 32 27.760 29.628 26.952 1.00 0.00 C ATOM 467 O PRO A 32 28.440 29.358 27.938 1.00 0.00 O ATOM 468 CB PRO A 32 28.383 27.620 25.559 1.00 0.00 C ATOM 469 CG PRO A 32 27.900 27.079 24.216 1.00 0.00 C ATOM 470 CD PRO A 32 27.050 28.235 23.690 1.00 0.00 C ATOM 0 HA PRO A 32 26.513 27.958 26.751 1.00 0.00 H new ATOM 0 HB2 PRO A 32 29.284 28.223 25.444 1.00 0.00 H new ATOM 0 HB3 PRO A 32 28.626 26.812 26.249 1.00 0.00 H new ATOM 0 HG2 PRO A 32 28.730 26.847 23.548 1.00 0.00 H new ATOM 0 HG3 PRO A 32 27.318 26.165 24.331 1.00 0.00 H new ATOM 0 HD2 PRO A 32 27.663 28.962 23.158 1.00 0.00 H new ATOM 0 HD3 PRO A 32 26.296 27.880 22.987 1.00 0.00 H new HETATM 478 N NH2 A 33 27.562 30.896 26.602 1.00 0.00 N TER 481 NH2 A 33