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= 0.891 K(o=2.1,f=-3.1) USER MOD Set 1.2: A 27 THR OG1 : rot -78:sc= 1.21 USER MOD Set 2.1: A 17 HIS : no HD1:sc= -0.0103 X(o=-0.035,f=-0.15) USER MOD Set 2.2: A 20 GLN : amide:sc= -0.0246 K(o=-0.035,f=-2.2!) USER MOD Set 3.1: A 3 ASN : amide:sc= 0.472 X(o=0.88,f=0.85) USER MOD Set 3.2: A 5 SER OG : rot 180:sc= 0 USER MOD Set 3.3: A 6 THR OG1 : rot -170:sc= 0.41 USER MOD Single : A 1 CYS N :NH3+ -97:sc= 0.0186 (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 68:sc= 0.0958 USER MOD Single : A 14 GLN : amide:sc= -0.0368 X(o=-0.037,f=-0.44) USER MOD Single : A 18 LYS NZ :NH3+ -164:sc= 0.891 (180deg=0.208) USER MOD Single : A 21 THR OG1 : rot -8:sc= 0.508 USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 44:sc= 0.23 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 43.754 29.416 27.027 1.00 0.00 N ATOM 2 CA CYS A 1 44.365 28.105 26.720 1.00 0.00 C ATOM 3 C CYS A 1 45.821 28.062 27.196 1.00 0.00 C ATOM 4 O CYS A 1 46.522 29.065 27.055 1.00 0.00 O ATOM 5 CB CYS A 1 44.276 27.783 25.212 1.00 0.00 C ATOM 6 SG CYS A 1 45.161 26.283 24.682 1.00 0.00 S ATOM 0 H1 CYS A 1 43.215 29.349 27.914 1.00 0.00 H new ATOM 0 H2 CYS A 1 44.501 30.132 27.129 1.00 0.00 H new ATOM 0 H3 CYS A 1 43.115 29.691 26.254 1.00 0.00 H new ATOM 0 HA CYS A 1 43.802 27.342 27.258 1.00 0.00 H new ATOM 0 HB2 CYS A 1 43.225 27.680 24.941 1.00 0.00 H new ATOM 0 HB3 CYS A 1 44.667 28.633 24.652 1.00 0.00 H new ATOM 11 N SER A 2 46.276 26.898 27.699 1.00 0.00 N ATOM 12 CA SER A 2 47.653 26.643 28.160 1.00 0.00 C ATOM 13 C SER A 2 48.258 25.382 27.520 1.00 0.00 C ATOM 14 O SER A 2 49.184 25.493 26.726 1.00 0.00 O ATOM 15 CB SER A 2 47.721 26.583 29.694 1.00 0.00 C ATOM 16 OG SER A 2 47.279 27.811 30.246 1.00 0.00 O ATOM 0 H SER A 2 45.673 26.081 27.799 1.00 0.00 H new ATOM 0 HA SER A 2 48.262 27.484 27.829 1.00 0.00 H new ATOM 0 HB2 SER A 2 47.102 25.765 30.062 1.00 0.00 H new ATOM 0 HB3 SER A 2 48.743 26.378 30.013 1.00 0.00 H new ATOM 0 HG SER A 2 47.323 27.765 31.224 1.00 0.00 H new ATOM 22 N ASN A 3 47.750 24.182 27.825 1.00 0.00 N ATOM 23 CA ASN A 3 48.221 22.923 27.222 1.00 0.00 C ATOM 24 C ASN A 3 47.358 22.571 26.002 1.00 0.00 C ATOM 25 O ASN A 3 46.194 22.200 26.156 1.00 0.00 O ATOM 26 CB ASN A 3 48.231 21.798 28.271 1.00 0.00 C ATOM 27 CG ASN A 3 48.742 20.495 27.669 1.00 0.00 C ATOM 28 OD1 ASN A 3 49.624 20.473 26.828 1.00 0.00 O ATOM 29 ND2 ASN A 3 48.173 19.376 28.033 1.00 0.00 N ATOM 0 H ASN A 3 46.997 24.053 28.500 1.00 0.00 H new ATOM 0 HA ASN A 3 49.247 23.047 26.874 1.00 0.00 H new ATOM 0 HB2 ASN A 3 48.861 22.086 29.112 1.00 0.00 H new ATOM 0 HB3 ASN A 3 47.224 21.652 28.662 1.00 0.00 H new ATOM 0 HD21 ASN A 3 48.468 18.494 27.614 1.00 0.00 H new ATOM 0 HD22 ASN A 3 47.434 19.385 28.736 1.00 0.00 H new ATOM 36 N LEU A 4 47.917 22.689 24.791 1.00 0.00 N ATOM 37 CA LEU A 4 47.256 22.463 23.496 1.00 0.00 C ATOM 38 C LEU A 4 46.348 21.223 23.428 1.00 0.00 C ATOM 39 O LEU A 4 45.175 21.356 23.076 1.00 0.00 O ATOM 40 CB LEU A 4 48.317 22.468 22.380 1.00 0.00 C ATOM 41 CG LEU A 4 47.750 22.372 20.952 1.00 0.00 C ATOM 42 CD1 LEU A 4 46.864 23.565 20.586 1.00 0.00 C ATOM 43 CD2 LEU A 4 48.900 22.316 19.945 1.00 0.00 C ATOM 0 H LEU A 4 48.894 22.959 24.681 1.00 0.00 H new ATOM 0 HA LEU A 4 46.559 23.289 23.355 1.00 0.00 H new ATOM 0 HB2 LEU A 4 48.906 23.382 22.462 1.00 0.00 H new ATOM 0 HB3 LEU A 4 48.999 21.633 22.542 1.00 0.00 H new ATOM 0 HG LEU A 4 47.142 21.468 20.918 1.00 0.00 H new ATOM 0 HD11 LEU A 4 46.492 23.444 19.569 1.00 0.00 H new ATOM 0 HD12 LEU A 4 46.022 23.618 21.276 1.00 0.00 H new ATOM 0 HD13 LEU A 4 47.446 24.484 20.652 1.00 0.00 H new ATOM 0 HD21 LEU A 4 48.496 22.248 18.935 1.00 0.00 H new ATOM 0 HD22 LEU A 4 49.506 23.218 20.034 1.00 0.00 H new ATOM 0 HD23 LEU A 4 49.519 21.442 20.148 1.00 0.00 H new ATOM 55 N SER A 5 46.850 20.034 23.775 1.00 0.00 N ATOM 56 CA SER A 5 46.067 18.783 23.798 1.00 0.00 C ATOM 57 C SER A 5 44.833 18.901 24.699 1.00 0.00 C ATOM 58 O SER A 5 43.729 18.558 24.278 1.00 0.00 O ATOM 59 CB SER A 5 46.956 17.607 24.208 1.00 0.00 C ATOM 60 OG SER A 5 47.649 17.895 25.406 1.00 0.00 O ATOM 0 H SER A 5 47.823 19.906 24.052 1.00 0.00 H new ATOM 0 HA SER A 5 45.699 18.596 22.789 1.00 0.00 H new ATOM 0 HB2 SER A 5 46.346 16.713 24.341 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.670 17.390 23.413 1.00 0.00 H new ATOM 0 HG SER A 5 48.210 17.130 25.651 1.00 0.00 H new ATOM 66 N THR A 6 44.983 19.424 25.918 1.00 0.00 N ATOM 67 CA THR A 6 43.872 19.637 26.860 1.00 0.00 C ATOM 68 C THR A 6 42.881 20.665 26.273 1.00 0.00 C ATOM 69 O THR A 6 41.673 20.495 26.435 1.00 0.00 O ATOM 70 CB THR A 6 44.365 20.094 28.242 1.00 0.00 C ATOM 71 OG1 THR A 6 45.412 19.259 28.697 1.00 0.00 O ATOM 72 CG2 THR A 6 43.277 20.006 29.311 1.00 0.00 C ATOM 0 H THR A 6 45.888 19.716 26.287 1.00 0.00 H new ATOM 0 HA THR A 6 43.366 18.682 27.001 1.00 0.00 H new ATOM 0 HB THR A 6 44.685 21.127 28.108 1.00 0.00 H new ATOM 0 HG1 THR A 6 45.607 19.461 29.636 1.00 0.00 H new ATOM 0 HG21 THR A 6 43.679 20.340 30.267 1.00 0.00 H new ATOM 0 HG22 THR A 6 42.437 20.641 29.028 1.00 0.00 H new ATOM 0 HG23 THR A 6 42.938 18.974 29.401 1.00 0.00 H new ATOM 80 N CYS A 7 43.356 21.713 25.593 1.00 0.00 N ATOM 81 CA CYS A 7 42.473 22.702 24.957 1.00 0.00 C ATOM 82 C CYS A 7 41.641 22.032 23.837 1.00 0.00 C ATOM 83 O CYS A 7 40.452 22.310 23.739 1.00 0.00 O ATOM 84 CB CYS A 7 43.290 23.887 24.431 1.00 0.00 C ATOM 85 SG CYS A 7 44.270 24.759 25.693 1.00 0.00 S ATOM 0 H CYS A 7 44.351 21.901 25.467 1.00 0.00 H new ATOM 0 HA CYS A 7 41.776 23.091 25.699 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.963 23.529 23.652 1.00 0.00 H new ATOM 0 HB3 CYS A 7 42.611 24.599 23.963 1.00 0.00 H new ATOM 90 N VAL A 8 42.243 21.124 23.034 1.00 0.00 N ATOM 91 CA VAL A 8 41.523 20.398 21.984 1.00 0.00 C ATOM 92 C VAL A 8 40.477 19.493 22.649 1.00 0.00 C ATOM 93 O VAL A 8 39.346 19.428 22.160 1.00 0.00 O ATOM 94 CB VAL A 8 42.476 19.595 21.063 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.712 18.705 20.068 1.00 0.00 C ATOM 96 CG2 VAL A 8 43.339 20.560 20.237 1.00 0.00 C ATOM 0 H VAL A 8 43.232 20.882 23.101 1.00 0.00 H new ATOM 0 HA VAL A 8 41.025 21.116 21.333 1.00 0.00 H new ATOM 0 HB VAL A 8 43.083 18.968 21.715 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.423 18.163 19.445 1.00 0.00 H new ATOM 0 HG12 VAL A 8 41.094 17.994 20.616 1.00 0.00 H new ATOM 0 HG13 VAL A 8 41.077 19.327 19.437 1.00 0.00 H new ATOM 0 HG21 VAL A 8 44.007 19.989 19.592 1.00 0.00 H new ATOM 0 HG22 VAL A 8 42.695 21.191 19.625 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.929 21.185 20.907 1.00 0.00 H new ATOM 106 N LEU A 9 40.808 18.831 23.771 1.00 0.00 N ATOM 107 CA LEU A 9 39.832 18.013 24.514 1.00 0.00 C ATOM 108 C LEU A 9 38.668 18.896 24.934 1.00 0.00 C ATOM 109 O LEU A 9 37.522 18.531 24.726 1.00 0.00 O ATOM 110 CB LEU A 9 40.482 17.315 25.729 1.00 0.00 C ATOM 111 CG LEU A 9 41.234 16.016 25.398 1.00 0.00 C ATOM 112 CD1 LEU A 9 42.058 15.585 26.611 1.00 0.00 C ATOM 113 CD2 LEU A 9 40.273 14.877 25.060 1.00 0.00 C ATOM 0 H LEU A 9 41.741 18.846 24.183 1.00 0.00 H new ATOM 0 HA LEU A 9 39.464 17.219 23.865 1.00 0.00 H new ATOM 0 HB2 LEU A 9 41.176 18.010 26.201 1.00 0.00 H new ATOM 0 HB3 LEU A 9 39.706 17.093 26.461 1.00 0.00 H new ATOM 0 HG LEU A 9 41.869 16.216 24.535 1.00 0.00 H new ATOM 0 HD11 LEU A 9 42.592 14.664 26.379 1.00 0.00 H new ATOM 0 HD12 LEU A 9 42.775 16.367 26.861 1.00 0.00 H new ATOM 0 HD13 LEU A 9 41.395 15.416 27.460 1.00 0.00 H new ATOM 0 HD21 LEU A 9 40.843 13.976 24.832 1.00 0.00 H new ATOM 0 HD22 LEU A 9 39.620 14.687 25.912 1.00 0.00 H new ATOM 0 HD23 LEU A 9 39.670 15.154 24.195 1.00 0.00 H new ATOM 125 N GLY A 10 38.937 20.118 25.429 1.00 0.00 N ATOM 126 CA GLY A 10 37.928 21.113 25.807 1.00 0.00 C ATOM 127 C GLY A 10 36.984 21.433 24.647 1.00 0.00 C ATOM 128 O GLY A 10 35.770 21.463 24.831 1.00 0.00 O ATOM 0 H GLY A 10 39.891 20.446 25.580 1.00 0.00 H new ATOM 0 HA2 GLY A 10 37.351 20.742 26.654 1.00 0.00 H new ATOM 0 HA3 GLY A 10 38.424 22.027 26.135 1.00 0.00 H new ATOM 132 N LYS A 11 37.525 21.623 23.433 1.00 0.00 N ATOM 133 CA LYS A 11 36.730 21.879 22.214 1.00 0.00 C ATOM 134 C LYS A 11 35.814 20.678 21.930 1.00 0.00 C ATOM 135 O LYS A 11 34.622 20.873 21.687 1.00 0.00 O ATOM 136 CB LYS A 11 37.633 22.132 20.986 1.00 0.00 C ATOM 137 CG LYS A 11 38.439 23.435 21.047 1.00 0.00 C ATOM 138 CD LYS A 11 37.557 24.675 20.875 1.00 0.00 C ATOM 139 CE LYS A 11 38.466 25.898 20.764 1.00 0.00 C ATOM 140 NZ LYS A 11 37.726 27.096 20.299 1.00 0.00 N ATOM 0 H LYS A 11 38.531 21.604 23.265 1.00 0.00 H new ATOM 0 HA LYS A 11 36.134 22.775 22.389 1.00 0.00 H new ATOM 0 HB2 LYS A 11 38.325 21.296 20.881 1.00 0.00 H new ATOM 0 HB3 LYS A 11 37.012 22.146 20.091 1.00 0.00 H new ATOM 0 HG2 LYS A 11 38.960 23.493 22.003 1.00 0.00 H new ATOM 0 HG3 LYS A 11 39.202 23.424 20.268 1.00 0.00 H new ATOM 0 HD2 LYS A 11 36.938 24.580 19.983 1.00 0.00 H new ATOM 0 HD3 LYS A 11 36.880 24.780 21.723 1.00 0.00 H new ATOM 0 HE2 LYS A 11 38.918 26.104 21.734 1.00 0.00 H new ATOM 0 HE3 LYS A 11 39.281 25.683 20.072 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 38.378 27.904 20.237 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 37.316 26.909 19.362 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 36.964 27.316 20.972 1.00 0.00 H new ATOM 154 N LEU A 12 36.355 19.464 21.987 1.00 0.00 N ATOM 155 CA LEU A 12 35.552 18.248 21.803 1.00 0.00 C ATOM 156 C LEU A 12 34.481 18.135 22.907 1.00 0.00 C ATOM 157 O LEU A 12 33.361 17.735 22.605 1.00 0.00 O ATOM 158 CB LEU A 12 36.463 17.014 21.694 1.00 0.00 C ATOM 159 CG LEU A 12 37.413 17.043 20.474 1.00 0.00 C ATOM 160 CD1 LEU A 12 38.331 15.825 20.488 1.00 0.00 C ATOM 161 CD2 LEU A 12 36.670 17.059 19.133 1.00 0.00 C ATOM 0 H LEU A 12 37.345 19.291 22.159 1.00 0.00 H new ATOM 0 HA LEU A 12 35.008 18.307 20.860 1.00 0.00 H new ATOM 0 HB2 LEU A 12 37.058 16.932 22.604 1.00 0.00 H new ATOM 0 HB3 LEU A 12 35.842 16.120 21.638 1.00 0.00 H new ATOM 0 HG LEU A 12 37.983 17.968 20.562 1.00 0.00 H new ATOM 0 HD11 LEU A 12 38.994 15.859 19.623 1.00 0.00 H new ATOM 0 HD12 LEU A 12 38.926 15.828 21.402 1.00 0.00 H new ATOM 0 HD13 LEU A 12 37.730 14.916 20.449 1.00 0.00 H new ATOM 0 HD21 LEU A 12 37.392 17.079 18.317 1.00 0.00 H new ATOM 0 HD22 LEU A 12 36.052 16.165 19.049 1.00 0.00 H new ATOM 0 HD23 LEU A 12 36.036 17.944 19.079 1.00 0.00 H new ATOM 173 N SER A 13 34.767 18.562 24.147 1.00 0.00 N ATOM 174 CA SER A 13 33.804 18.545 25.261 1.00 0.00 C ATOM 175 C SER A 13 32.651 19.521 24.946 1.00 0.00 C ATOM 176 O SER A 13 31.508 19.223 25.288 1.00 0.00 O ATOM 177 CB SER A 13 34.448 18.888 26.596 1.00 0.00 C ATOM 178 OG SER A 13 35.375 17.891 26.974 1.00 0.00 O ATOM 0 H SER A 13 35.681 18.932 24.408 1.00 0.00 H new ATOM 0 HA SER A 13 33.419 17.530 25.358 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.952 19.852 26.525 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.679 18.986 27.362 1.00 0.00 H new ATOM 0 HG SER A 13 36.142 17.909 26.364 1.00 0.00 H new ATOM 184 N GLN A 14 32.925 20.660 24.280 1.00 0.00 N ATOM 185 CA GLN A 14 31.871 21.623 23.897 1.00 0.00 C ATOM 186 C GLN A 14 30.939 20.918 22.885 1.00 0.00 C ATOM 187 O GLN A 14 29.719 20.983 23.032 1.00 0.00 O ATOM 188 CB GLN A 14 32.439 22.894 23.255 1.00 0.00 C ATOM 189 CG GLN A 14 33.221 23.820 24.191 1.00 0.00 C ATOM 190 CD GLN A 14 33.784 25.025 23.438 1.00 0.00 C ATOM 191 OE1 GLN A 14 34.981 25.217 23.294 1.00 0.00 O ATOM 192 NE2 GLN A 14 32.947 25.887 22.898 1.00 0.00 N ATOM 0 H GLN A 14 33.865 20.936 23.996 1.00 0.00 H new ATOM 0 HA GLN A 14 31.339 21.931 24.797 1.00 0.00 H new ATOM 0 HB2 GLN A 14 33.093 22.602 22.433 1.00 0.00 H new ATOM 0 HB3 GLN A 14 31.614 23.459 22.821 1.00 0.00 H new ATOM 0 HG2 GLN A 14 32.569 24.163 24.995 1.00 0.00 H new ATOM 0 HG3 GLN A 14 34.036 23.266 24.656 1.00 0.00 H new ATOM 0 HE21 GLN A 14 31.941 25.754 23.001 1.00 0.00 H new ATOM 0 HE22 GLN A 14 33.305 26.688 22.377 1.00 0.00 H new ATOM 201 N GLU A 15 31.513 20.232 21.880 1.00 0.00 N ATOM 202 CA GLU A 15 30.761 19.484 20.867 1.00 0.00 C ATOM 203 C GLU A 15 29.978 18.317 21.502 1.00 0.00 C ATOM 204 O GLU A 15 28.814 18.104 21.153 1.00 0.00 O ATOM 205 CB GLU A 15 31.703 18.953 19.766 1.00 0.00 C ATOM 206 CG GLU A 15 32.399 20.047 18.942 1.00 0.00 C ATOM 207 CD GLU A 15 31.419 20.850 18.079 1.00 0.00 C ATOM 208 OE1 GLU A 15 30.728 21.750 18.607 1.00 0.00 O ATOM 209 OE2 GLU A 15 31.299 20.563 16.863 1.00 0.00 O ATOM 0 H GLU A 15 32.524 20.184 21.751 1.00 0.00 H new ATOM 0 HA GLU A 15 30.046 20.171 20.415 1.00 0.00 H new ATOM 0 HB2 GLU A 15 32.464 18.324 20.228 1.00 0.00 H new ATOM 0 HB3 GLU A 15 31.131 18.316 19.091 1.00 0.00 H new ATOM 0 HG2 GLU A 15 32.924 20.725 19.615 1.00 0.00 H new ATOM 0 HG3 GLU A 15 33.152 19.589 18.300 1.00 0.00 H new ATOM 216 N LEU A 16 30.543 17.624 22.499 1.00 0.00 N ATOM 217 CA LEU A 16 29.874 16.543 23.242 1.00 0.00 C ATOM 218 C LEU A 16 28.711 17.087 24.066 1.00 0.00 C ATOM 219 O LEU A 16 27.608 16.552 24.002 1.00 0.00 O ATOM 220 CB LEU A 16 30.884 15.773 24.101 1.00 0.00 C ATOM 221 CG LEU A 16 31.807 14.843 23.298 1.00 0.00 C ATOM 222 CD1 LEU A 16 32.991 14.394 24.157 1.00 0.00 C ATOM 223 CD2 LEU A 16 31.073 13.588 22.818 1.00 0.00 C ATOM 0 H LEU A 16 31.495 17.800 22.819 1.00 0.00 H new ATOM 0 HA LEU A 16 29.453 15.836 22.527 1.00 0.00 H new ATOM 0 HB2 LEU A 16 31.496 16.487 24.652 1.00 0.00 H new ATOM 0 HB3 LEU A 16 30.342 15.181 24.839 1.00 0.00 H new ATOM 0 HG LEU A 16 32.150 15.412 22.434 1.00 0.00 H new ATOM 0 HD11 LEU A 16 33.635 13.736 23.574 1.00 0.00 H new ATOM 0 HD12 LEU A 16 33.559 15.267 24.478 1.00 0.00 H new ATOM 0 HD13 LEU A 16 32.623 13.859 25.032 1.00 0.00 H new ATOM 0 HD21 LEU A 16 31.761 12.957 22.255 1.00 0.00 H new ATOM 0 HD22 LEU A 16 30.696 13.035 23.679 1.00 0.00 H new ATOM 0 HD23 LEU A 16 30.239 13.877 22.179 1.00 0.00 H new ATOM 235 N HIS A 17 28.899 18.197 24.794 1.00 0.00 N ATOM 236 CA HIS A 17 27.843 18.847 25.586 1.00 0.00 C ATOM 237 C HIS A 17 26.699 19.289 24.649 1.00 0.00 C ATOM 238 O HIS A 17 25.516 19.043 24.932 1.00 0.00 O ATOM 239 CB HIS A 17 28.446 20.002 26.381 1.00 0.00 C ATOM 240 CG HIS A 17 27.497 20.596 27.391 1.00 0.00 C ATOM 241 ND1 HIS A 17 26.556 19.900 28.120 1.00 0.00 N ATOM 242 CD2 HIS A 17 27.443 21.910 27.782 1.00 0.00 C ATOM 243 CE1 HIS A 17 25.930 20.785 28.916 1.00 0.00 C ATOM 244 NE2 HIS A 17 26.439 22.015 28.750 1.00 0.00 N ATOM 0 H HIS A 17 29.798 18.675 24.851 1.00 0.00 H new ATOM 0 HA HIS A 17 27.414 18.152 26.308 1.00 0.00 H new ATOM 0 HB2 HIS A 17 29.340 19.650 26.897 1.00 0.00 H new ATOM 0 HB3 HIS A 17 28.763 20.782 25.689 1.00 0.00 H new ATOM 0 HD2 HIS A 17 28.061 22.714 27.411 1.00 0.00 H new ATOM 0 HE1 HIS A 17 25.128 20.539 29.596 1.00 0.00 H new ATOM 0 HE2 HIS A 17 26.149 22.864 29.236 1.00 0.00 H new ATOM 252 N LYS A 18 27.035 19.879 23.494 1.00 0.00 N ATOM 253 CA LYS A 18 26.109 20.310 22.452 1.00 0.00 C ATOM 254 C LYS A 18 25.301 19.088 21.986 1.00 0.00 C ATOM 255 O LYS A 18 24.067 19.139 22.003 1.00 0.00 O ATOM 256 CB LYS A 18 26.990 20.944 21.338 1.00 0.00 C ATOM 257 CG LYS A 18 26.422 21.221 19.931 1.00 0.00 C ATOM 258 CD LYS A 18 27.643 21.310 18.988 1.00 0.00 C ATOM 259 CE LYS A 18 27.417 21.840 17.569 1.00 0.00 C ATOM 260 NZ LYS A 18 28.703 21.809 16.831 1.00 0.00 N ATOM 0 H LYS A 18 28.007 20.075 23.255 1.00 0.00 H new ATOM 0 HA LYS A 18 25.378 21.048 22.782 1.00 0.00 H new ATOM 0 HB2 LYS A 18 27.358 21.894 21.725 1.00 0.00 H new ATOM 0 HB3 LYS A 18 27.856 20.295 21.209 1.00 0.00 H new ATOM 0 HG2 LYS A 18 25.746 20.425 19.620 1.00 0.00 H new ATOM 0 HG3 LYS A 18 25.850 22.149 19.917 1.00 0.00 H new ATOM 0 HD2 LYS A 18 28.389 21.944 19.467 1.00 0.00 H new ATOM 0 HD3 LYS A 18 28.076 20.313 18.907 1.00 0.00 H new ATOM 0 HE2 LYS A 18 26.673 21.232 17.054 1.00 0.00 H new ATOM 0 HE3 LYS A 18 27.028 22.858 17.605 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 28.630 22.404 15.981 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 29.463 22.170 17.442 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 28.919 20.831 16.551 1.00 0.00 H new ATOM 274 N LEU A 19 25.979 17.968 21.688 1.00 0.00 N ATOM 275 CA LEU A 19 25.397 16.674 21.312 1.00 0.00 C ATOM 276 C LEU A 19 24.507 16.072 22.400 1.00 0.00 C ATOM 277 O LEU A 19 23.640 15.265 22.072 1.00 0.00 O ATOM 278 CB LEU A 19 26.503 15.716 20.838 1.00 0.00 C ATOM 279 CG LEU A 19 27.088 16.023 19.442 1.00 0.00 C ATOM 280 CD1 LEU A 19 28.412 15.288 19.246 1.00 0.00 C ATOM 281 CD2 LEU A 19 26.139 15.589 18.328 1.00 0.00 C ATOM 0 H LEU A 19 26.999 17.941 21.704 1.00 0.00 H new ATOM 0 HA LEU A 19 24.720 16.845 20.475 1.00 0.00 H new ATOM 0 HB2 LEU A 19 27.314 15.735 21.566 1.00 0.00 H new ATOM 0 HB3 LEU A 19 26.104 14.702 20.832 1.00 0.00 H new ATOM 0 HG LEU A 19 27.237 17.102 19.391 1.00 0.00 H new ATOM 0 HD11 LEU A 19 28.811 15.515 18.257 1.00 0.00 H new ATOM 0 HD12 LEU A 19 29.123 15.610 20.007 1.00 0.00 H new ATOM 0 HD13 LEU A 19 28.248 14.214 19.333 1.00 0.00 H new ATOM 0 HD21 LEU A 19 26.584 15.821 17.360 1.00 0.00 H new ATOM 0 HD22 LEU A 19 25.962 14.516 18.398 1.00 0.00 H new ATOM 0 HD23 LEU A 19 25.193 16.120 18.429 1.00 0.00 H new ATOM 293 N GLN A 20 24.679 16.421 23.682 1.00 0.00 N ATOM 294 CA GLN A 20 23.845 15.897 24.786 1.00 0.00 C ATOM 295 C GLN A 20 22.513 16.669 24.811 1.00 0.00 C ATOM 296 O GLN A 20 21.489 16.099 25.155 1.00 0.00 O ATOM 297 CB GLN A 20 24.540 16.033 26.148 1.00 0.00 C ATOM 298 CG GLN A 20 25.688 15.039 26.409 1.00 0.00 C ATOM 299 CD GLN A 20 26.356 15.335 27.755 1.00 0.00 C ATOM 300 OE1 GLN A 20 26.744 16.458 28.049 1.00 0.00 O ATOM 301 NE2 GLN A 20 26.507 14.354 28.618 1.00 0.00 N ATOM 0 H GLN A 20 25.399 17.075 23.989 1.00 0.00 H new ATOM 0 HA GLN A 20 23.675 14.835 24.609 1.00 0.00 H new ATOM 0 HB2 GLN A 20 24.933 17.046 26.236 1.00 0.00 H new ATOM 0 HB3 GLN A 20 23.792 15.911 26.932 1.00 0.00 H new ATOM 0 HG2 GLN A 20 25.303 14.019 26.404 1.00 0.00 H new ATOM 0 HG3 GLN A 20 26.424 15.106 25.608 1.00 0.00 H new ATOM 0 HE21 GLN A 20 26.187 13.414 28.383 1.00 0.00 H new ATOM 0 HE22 GLN A 20 26.944 14.533 29.522 1.00 0.00 H new ATOM 310 N THR A 21 22.505 17.955 24.455 1.00 0.00 N ATOM 311 CA THR A 21 21.280 18.790 24.412 1.00 0.00 C ATOM 312 C THR A 21 20.526 18.692 23.074 1.00 0.00 C ATOM 313 O THR A 21 19.295 18.751 23.044 1.00 0.00 O ATOM 314 CB THR A 21 21.555 20.278 24.709 1.00 0.00 C ATOM 315 OG1 THR A 21 22.503 20.866 23.835 1.00 0.00 O ATOM 316 CG2 THR A 21 22.050 20.459 26.144 1.00 0.00 C ATOM 0 H THR A 21 23.349 18.460 24.185 1.00 0.00 H new ATOM 0 HA THR A 21 20.653 18.377 25.202 1.00 0.00 H new ATOM 0 HB THR A 21 20.601 20.783 24.558 1.00 0.00 H new ATOM 0 HG1 THR A 21 22.910 20.170 23.278 1.00 0.00 H new ATOM 0 HG21 THR A 21 22.238 21.516 26.333 1.00 0.00 H new ATOM 0 HG22 THR A 21 21.293 20.095 26.839 1.00 0.00 H new ATOM 0 HG23 THR A 21 22.972 19.895 26.285 1.00 0.00 H new ATOM 324 N TYR A 22 21.256 18.473 21.970 1.00 0.00 N ATOM 325 CA TYR A 22 20.745 18.321 20.600 1.00 0.00 C ATOM 326 C TYR A 22 19.495 17.418 20.473 1.00 0.00 C ATOM 327 O TYR A 22 18.541 17.865 19.834 1.00 0.00 O ATOM 328 CB TYR A 22 21.919 17.913 19.694 1.00 0.00 C ATOM 329 CG TYR A 22 21.581 17.603 18.250 1.00 0.00 C ATOM 330 CD1 TYR A 22 21.221 16.289 17.876 1.00 0.00 C ATOM 331 CD2 TYR A 22 21.679 18.610 17.266 1.00 0.00 C ATOM 332 CE1 TYR A 22 20.943 15.987 16.529 1.00 0.00 C ATOM 333 CE2 TYR A 22 21.405 18.306 15.918 1.00 0.00 C ATOM 334 CZ TYR A 22 21.033 16.997 15.549 1.00 0.00 C ATOM 335 OH TYR A 22 20.776 16.716 14.246 1.00 0.00 O ATOM 0 H TYR A 22 22.272 18.393 22.011 1.00 0.00 H new ATOM 0 HA TYR A 22 20.355 19.282 20.264 1.00 0.00 H new ATOM 0 HB2 TYR A 22 22.656 18.716 19.707 1.00 0.00 H new ATOM 0 HB3 TYR A 22 22.397 17.035 20.129 1.00 0.00 H new ATOM 0 HD1 TYR A 22 21.159 15.514 18.625 1.00 0.00 H new ATOM 0 HD2 TYR A 22 21.964 19.613 17.546 1.00 0.00 H new ATOM 0 HE1 TYR A 22 20.661 14.983 16.247 1.00 0.00 H new ATOM 0 HE2 TYR A 22 21.480 19.077 15.166 1.00 0.00 H new ATOM 0 HH TYR A 22 20.884 17.528 13.709 1.00 0.00 H new ATOM 345 N PRO A 23 19.408 16.218 21.101 1.00 0.00 N ATOM 346 CA PRO A 23 18.247 15.318 21.042 1.00 0.00 C ATOM 347 C PRO A 23 16.903 15.930 21.491 1.00 0.00 C ATOM 348 O PRO A 23 15.855 15.357 21.197 1.00 0.00 O ATOM 349 CB PRO A 23 18.598 14.112 21.924 1.00 0.00 C ATOM 350 CG PRO A 23 20.118 14.073 21.879 1.00 0.00 C ATOM 351 CD PRO A 23 20.473 15.553 21.838 1.00 0.00 C ATOM 0 HA PRO A 23 18.077 15.061 19.997 1.00 0.00 H new ATOM 0 HB2 PRO A 23 18.229 14.238 22.942 1.00 0.00 H new ATOM 0 HB3 PRO A 23 18.161 13.191 21.538 1.00 0.00 H new ATOM 0 HG2 PRO A 23 20.539 13.577 22.753 1.00 0.00 H new ATOM 0 HG3 PRO A 23 20.486 13.541 21.002 1.00 0.00 H new ATOM 0 HD2 PRO A 23 20.558 15.959 22.846 1.00 0.00 H new ATOM 0 HD3 PRO A 23 21.436 15.707 21.350 1.00 0.00 H new ATOM 359 N ARG A 24 16.891 17.085 22.198 1.00 0.00 N ATOM 360 CA ARG A 24 15.669 17.792 22.630 1.00 0.00 C ATOM 361 C ARG A 24 15.633 19.251 22.162 1.00 0.00 C ATOM 362 O ARG A 24 14.552 19.833 22.042 1.00 0.00 O ATOM 363 CB ARG A 24 15.447 17.625 24.152 1.00 0.00 C ATOM 364 CG ARG A 24 14.054 18.128 24.596 1.00 0.00 C ATOM 365 CD ARG A 24 13.736 17.913 26.082 1.00 0.00 C ATOM 366 NE ARG A 24 12.527 18.670 26.484 1.00 0.00 N ATOM 367 CZ ARG A 24 11.253 18.362 26.275 1.00 0.00 C ATOM 368 NH1 ARG A 24 10.888 17.199 25.813 1.00 0.00 N ATOM 369 NH2 ARG A 24 10.321 19.245 26.510 1.00 0.00 N ATOM 0 H ARG A 24 17.747 17.557 22.488 1.00 0.00 H new ATOM 0 HA ARG A 24 14.819 17.323 22.134 1.00 0.00 H new ATOM 0 HB2 ARG A 24 15.555 16.574 24.420 1.00 0.00 H new ATOM 0 HB3 ARG A 24 16.219 18.173 24.693 1.00 0.00 H new ATOM 0 HG2 ARG A 24 13.980 19.192 24.373 1.00 0.00 H new ATOM 0 HG3 ARG A 24 13.294 17.624 23.999 1.00 0.00 H new ATOM 0 HD2 ARG A 24 13.585 16.851 26.275 1.00 0.00 H new ATOM 0 HD3 ARG A 24 14.585 18.229 26.688 1.00 0.00 H new ATOM 0 HE ARG A 24 12.696 19.541 26.987 1.00 0.00 H new ATOM 0 HH11 ARG A 24 11.591 16.491 25.600 1.00 0.00 H new ATOM 0 HH12 ARG A 24 9.899 16.997 25.665 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.572 20.172 26.854 1.00 0.00 H new ATOM 0 HH22 ARG A 24 9.342 19.008 26.349 1.00 0.00 H new ATOM 383 N THR A 25 16.790 19.845 21.866 1.00 0.00 N ATOM 384 CA THR A 25 16.911 21.230 21.359 1.00 0.00 C ATOM 385 C THR A 25 18.204 21.468 20.558 1.00 0.00 C ATOM 386 O THR A 25 19.289 21.624 21.118 1.00 0.00 O ATOM 387 CB THR A 25 16.720 22.265 22.484 1.00 0.00 C ATOM 388 OG1 THR A 25 16.933 23.585 22.017 1.00 0.00 O ATOM 389 CG2 THR A 25 17.616 22.083 23.713 1.00 0.00 C ATOM 0 H THR A 25 17.690 19.377 21.971 1.00 0.00 H new ATOM 0 HA THR A 25 16.096 21.371 20.649 1.00 0.00 H new ATOM 0 HB THR A 25 15.689 22.095 22.793 1.00 0.00 H new ATOM 0 HG1 THR A 25 16.492 23.700 21.149 1.00 0.00 H new ATOM 0 HG21 THR A 25 17.398 22.865 24.441 1.00 0.00 H new ATOM 0 HG22 THR A 25 17.426 21.107 24.160 1.00 0.00 H new ATOM 0 HG23 THR A 25 18.662 22.147 23.413 1.00 0.00 H new ATOM 397 N ASN A 26 18.089 21.497 19.223 1.00 0.00 N ATOM 398 CA ASN A 26 19.213 21.785 18.329 1.00 0.00 C ATOM 399 C ASN A 26 19.311 23.285 18.029 1.00 0.00 C ATOM 400 O ASN A 26 20.389 23.813 17.771 1.00 0.00 O ATOM 401 CB ASN A 26 19.095 20.945 17.039 1.00 0.00 C ATOM 402 CG ASN A 26 17.907 21.316 16.152 1.00 0.00 C ATOM 403 OD1 ASN A 26 17.802 22.411 15.621 1.00 0.00 O ATOM 404 ND2 ASN A 26 16.966 20.424 15.980 1.00 0.00 N ATOM 0 H ASN A 26 17.211 21.321 18.734 1.00 0.00 H new ATOM 0 HA ASN A 26 20.139 21.502 18.829 1.00 0.00 H new ATOM 0 HB2 ASN A 26 20.013 21.057 16.462 1.00 0.00 H new ATOM 0 HB3 ASN A 26 19.015 19.892 17.311 1.00 0.00 H new ATOM 0 HD21 ASN A 26 16.152 20.645 15.406 1.00 0.00 H new ATOM 0 HD22 ASN A 26 17.046 19.507 16.420 1.00 0.00 H new ATOM 411 N THR A 27 18.180 24.002 18.129 1.00 0.00 N ATOM 412 CA THR A 27 17.954 25.444 17.940 1.00 0.00 C ATOM 413 C THR A 27 16.840 25.919 18.884 1.00 0.00 C ATOM 414 O THR A 27 16.204 25.112 19.572 1.00 0.00 O ATOM 415 CB THR A 27 17.582 25.765 16.478 1.00 0.00 C ATOM 416 OG1 THR A 27 16.608 24.875 15.992 1.00 0.00 O ATOM 417 CG2 THR A 27 18.779 25.718 15.528 1.00 0.00 C ATOM 0 H THR A 27 17.307 23.534 18.371 1.00 0.00 H new ATOM 0 HA THR A 27 18.880 25.970 18.173 1.00 0.00 H new ATOM 0 HB THR A 27 17.195 26.784 16.500 1.00 0.00 H new ATOM 0 HG1 THR A 27 17.031 24.022 15.761 1.00 0.00 H new ATOM 0 HG21 THR A 27 18.450 25.953 14.516 1.00 0.00 H new ATOM 0 HG22 THR A 27 19.524 26.447 15.846 1.00 0.00 H new ATOM 0 HG23 THR A 27 19.218 24.720 15.544 1.00 0.00 H new ATOM 425 N GLY A 28 16.613 27.240 18.957 1.00 0.00 N ATOM 426 CA GLY A 28 15.574 27.889 19.761 1.00 0.00 C ATOM 427 C GLY A 28 16.129 28.986 20.675 1.00 0.00 C ATOM 428 O GLY A 28 15.824 30.160 20.480 1.00 0.00 O ATOM 0 H GLY A 28 17.175 27.911 18.433 1.00 0.00 H new ATOM 0 HA2 GLY A 28 14.824 28.320 19.098 1.00 0.00 H new ATOM 0 HA3 GLY A 28 15.069 27.138 20.368 1.00 0.00 H new ATOM 432 N SER A 29 16.954 28.594 21.649 1.00 0.00 N ATOM 433 CA SER A 29 17.565 29.475 22.659 1.00 0.00 C ATOM 434 C SER A 29 19.026 29.079 22.903 1.00 0.00 C ATOM 435 O SER A 29 19.288 28.077 23.570 1.00 0.00 O ATOM 436 CB SER A 29 16.774 29.400 23.982 1.00 0.00 C ATOM 437 OG SER A 29 15.424 29.777 23.798 1.00 0.00 O ATOM 0 H SER A 29 17.228 27.618 21.764 1.00 0.00 H new ATOM 0 HA SER A 29 17.536 30.498 22.285 1.00 0.00 H new ATOM 0 HB2 SER A 29 16.819 28.385 24.378 1.00 0.00 H new ATOM 0 HB3 SER A 29 17.238 30.052 24.722 1.00 0.00 H new ATOM 0 HG SER A 29 14.948 29.718 24.653 1.00 0.00 H new ATOM 443 N GLY A 30 19.984 29.814 22.320 1.00 0.00 N ATOM 444 CA GLY A 30 21.422 29.530 22.452 1.00 0.00 C ATOM 445 C GLY A 30 22.303 30.492 21.641 1.00 0.00 C ATOM 446 O GLY A 30 21.890 31.617 21.361 1.00 0.00 O ATOM 0 H GLY A 30 19.782 30.628 21.739 1.00 0.00 H new ATOM 0 HA2 GLY A 30 21.703 29.589 23.504 1.00 0.00 H new ATOM 0 HA3 GLY A 30 21.616 28.508 22.127 1.00 0.00 H new ATOM 450 N THR A 31 23.539 30.086 21.316 1.00 0.00 N ATOM 451 CA THR A 31 24.490 30.885 20.526 1.00 0.00 C ATOM 452 C THR A 31 25.281 29.990 19.532 1.00 0.00 C ATOM 453 O THR A 31 25.881 29.006 19.975 1.00 0.00 O ATOM 454 CB THR A 31 25.412 31.749 21.410 1.00 0.00 C ATOM 455 OG1 THR A 31 26.175 32.590 20.579 1.00 0.00 O ATOM 456 CG2 THR A 31 26.369 31.000 22.322 1.00 0.00 C ATOM 0 H THR A 31 23.913 29.180 21.598 1.00 0.00 H new ATOM 0 HA THR A 31 23.908 31.590 19.932 1.00 0.00 H new ATOM 0 HB THR A 31 24.735 32.286 22.074 1.00 0.00 H new ATOM 0 HG1 THR A 31 26.765 33.146 21.130 1.00 0.00 H new ATOM 0 HG21 THR A 31 26.963 31.715 22.892 1.00 0.00 H new ATOM 0 HG22 THR A 31 25.801 30.371 23.008 1.00 0.00 H new ATOM 0 HG23 THR A 31 27.031 30.376 21.721 1.00 0.00 H new ATOM 464 N PRO A 32 25.341 30.311 18.216 1.00 0.00 N ATOM 465 CA PRO A 32 26.086 29.525 17.212 1.00 0.00 C ATOM 466 C PRO A 32 27.614 29.322 17.429 1.00 0.00 C ATOM 467 O PRO A 32 28.231 28.519 16.725 1.00 0.00 O ATOM 468 CB PRO A 32 25.855 30.224 15.869 1.00 0.00 C ATOM 469 CG PRO A 32 24.601 31.069 16.097 1.00 0.00 C ATOM 470 CD PRO A 32 24.715 31.450 17.568 1.00 0.00 C ATOM 0 HA PRO A 32 25.699 28.508 17.280 1.00 0.00 H new ATOM 0 HB2 PRO A 32 26.708 30.844 15.591 1.00 0.00 H new ATOM 0 HB3 PRO A 32 25.709 29.503 15.065 1.00 0.00 H new ATOM 0 HG2 PRO A 32 24.582 31.947 15.452 1.00 0.00 H new ATOM 0 HG3 PRO A 32 23.691 30.505 15.894 1.00 0.00 H new ATOM 0 HD2 PRO A 32 25.314 32.352 17.695 1.00 0.00 H new ATOM 0 HD3 PRO A 32 23.734 31.656 17.997 1.00 0.00 H new HETATM 478 N NH2 A 33 28.252 30.057 18.337 1.00 0.00 N TER 481 NH2 A 33