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= 0.741 K(o=1.8,f=-2.8!) USER MOD Set 1.2: A 27 THR OG1 : rot -63:sc= 1.04 USER MOD Set 2.1: A 17 HIS : no HD1:sc= 0 X(o=0,f=-0.066) USER MOD Set 2.2: A 20 GLN : amide:sc= 0 K(o=0,f=-1.4) 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= -0.257 K(o=-0.26,f=-0.98) USER MOD Set 4.1: A 3 ASN : amide:sc= 0.551 K(o=1.1,f=0.21) USER MOD Set 4.2: A 6 THR OG1 : rot -170:sc= 0.542 USER MOD Single : A 1 CYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 71:sc= 0.00239 USER MOD Single : A 18 LYS NZ :NH3+ -111:sc= 0.725 (180deg=-0.37!) USER MOD Single : A 21 THR OG1 : rot -4:sc= 0.374 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 43.603 29.892 26.744 1.00 0.00 N ATOM 2 CA CYS A 1 44.182 28.564 26.445 1.00 0.00 C ATOM 3 C CYS A 1 45.679 28.569 26.734 1.00 0.00 C ATOM 4 O CYS A 1 46.384 29.452 26.250 1.00 0.00 O ATOM 5 CB CYS A 1 43.930 28.132 24.987 1.00 0.00 C ATOM 6 SG CYS A 1 44.747 26.580 24.494 1.00 0.00 S ATOM 0 H1 CYS A 1 42.583 29.879 26.544 1.00 0.00 H new ATOM 0 H2 CYS A 1 43.756 30.120 27.747 1.00 0.00 H new ATOM 0 H3 CYS A 1 44.063 30.613 26.151 1.00 0.00 H new ATOM 0 HA CYS A 1 43.684 27.841 27.091 1.00 0.00 H new ATOM 0 HB2 CYS A 1 42.856 28.024 24.836 1.00 0.00 H new ATOM 0 HB3 CYS A 1 44.266 28.929 24.324 1.00 0.00 H new ATOM 11 N SER A 2 46.165 27.577 27.497 1.00 0.00 N ATOM 12 CA SER A 2 47.598 27.440 27.844 1.00 0.00 C ATOM 13 C SER A 2 48.239 26.079 27.472 1.00 0.00 C ATOM 14 O SER A 2 49.454 26.008 27.322 1.00 0.00 O ATOM 15 CB SER A 2 47.814 27.711 29.336 1.00 0.00 C ATOM 16 OG SER A 2 47.236 28.954 29.703 1.00 0.00 O ATOM 0 H SER A 2 45.578 26.843 27.894 1.00 0.00 H new ATOM 0 HA SER A 2 48.104 28.186 27.232 1.00 0.00 H new ATOM 0 HB2 SER A 2 47.371 26.909 29.926 1.00 0.00 H new ATOM 0 HB3 SER A 2 48.881 27.719 29.560 1.00 0.00 H new ATOM 0 HG SER A 2 47.381 29.112 30.659 1.00 0.00 H new ATOM 22 N ASN A 3 47.446 25.020 27.271 1.00 0.00 N ATOM 23 CA ASN A 3 47.929 23.689 26.864 1.00 0.00 C ATOM 24 C ASN A 3 47.058 23.154 25.720 1.00 0.00 C ATOM 25 O ASN A 3 45.927 22.715 25.943 1.00 0.00 O ATOM 26 CB ASN A 3 47.997 22.724 28.064 1.00 0.00 C ATOM 27 CG ASN A 3 48.749 21.465 27.658 1.00 0.00 C ATOM 28 OD1 ASN A 3 49.814 21.532 27.067 1.00 0.00 O ATOM 29 ND2 ASN A 3 48.219 20.297 27.911 1.00 0.00 N ATOM 0 H ASN A 3 46.434 25.061 27.388 1.00 0.00 H new ATOM 0 HA ASN A 3 48.950 23.775 26.493 1.00 0.00 H new ATOM 0 HB2 ASN A 3 48.498 23.205 28.904 1.00 0.00 H new ATOM 0 HB3 ASN A 3 46.991 22.469 28.397 1.00 0.00 H new ATOM 0 HD21 ASN A 3 48.696 19.446 27.614 1.00 0.00 H new ATOM 0 HD22 ASN A 3 47.329 20.237 28.405 1.00 0.00 H new ATOM 36 N LEU A 4 47.591 23.240 24.496 1.00 0.00 N ATOM 37 CA LEU A 4 46.963 22.866 23.221 1.00 0.00 C ATOM 38 C LEU A 4 46.035 21.636 23.265 1.00 0.00 C ATOM 39 O LEU A 4 44.841 21.765 22.980 1.00 0.00 O ATOM 40 CB LEU A 4 48.081 22.720 22.167 1.00 0.00 C ATOM 41 CG LEU A 4 47.567 22.646 20.720 1.00 0.00 C ATOM 42 CD1 LEU A 4 47.095 24.013 20.212 1.00 0.00 C ATOM 43 CD2 LEU A 4 48.688 22.161 19.801 1.00 0.00 C ATOM 0 H LEU A 4 48.537 23.597 24.359 1.00 0.00 H new ATOM 0 HA LEU A 4 46.273 23.667 22.953 1.00 0.00 H new ATOM 0 HB2 LEU A 4 48.764 23.565 22.257 1.00 0.00 H new ATOM 0 HB3 LEU A 4 48.656 21.820 22.384 1.00 0.00 H new ATOM 0 HG LEU A 4 46.724 21.955 20.710 1.00 0.00 H new ATOM 0 HD11 LEU A 4 46.740 23.917 19.186 1.00 0.00 H new ATOM 0 HD12 LEU A 4 46.285 24.376 20.844 1.00 0.00 H new ATOM 0 HD13 LEU A 4 47.925 24.719 20.244 1.00 0.00 H new ATOM 0 HD21 LEU A 4 48.321 22.109 18.776 1.00 0.00 H new ATOM 0 HD22 LEU A 4 49.526 22.856 19.852 1.00 0.00 H new ATOM 0 HD23 LEU A 4 49.017 21.172 20.119 1.00 0.00 H new ATOM 55 N SER A 5 46.558 20.460 23.637 1.00 0.00 N ATOM 56 CA SER A 5 45.791 19.211 23.712 1.00 0.00 C ATOM 57 C SER A 5 44.587 19.319 24.650 1.00 0.00 C ATOM 58 O SER A 5 43.470 18.995 24.251 1.00 0.00 O ATOM 59 CB SER A 5 46.697 18.039 24.130 1.00 0.00 C ATOM 60 OG SER A 5 47.445 18.382 25.283 1.00 0.00 O ATOM 0 H SER A 5 47.538 20.349 23.897 1.00 0.00 H new ATOM 0 HA SER A 5 45.402 19.019 22.712 1.00 0.00 H new ATOM 0 HB2 SER A 5 46.091 17.156 24.331 1.00 0.00 H new ATOM 0 HB3 SER A 5 47.372 17.783 23.313 1.00 0.00 H new ATOM 0 HG SER A 5 48.016 17.628 25.539 1.00 0.00 H new ATOM 66 N THR A 6 44.772 19.846 25.866 1.00 0.00 N ATOM 67 CA THR A 6 43.684 20.054 26.834 1.00 0.00 C ATOM 68 C THR A 6 42.622 21.009 26.282 1.00 0.00 C ATOM 69 O THR A 6 41.430 20.765 26.477 1.00 0.00 O ATOM 70 CB THR A 6 44.231 20.557 28.196 1.00 0.00 C ATOM 71 OG1 THR A 6 45.397 19.835 28.570 1.00 0.00 O ATOM 72 CG2 THR A 6 43.207 20.357 29.318 1.00 0.00 C ATOM 0 H THR A 6 45.685 20.142 26.210 1.00 0.00 H new ATOM 0 HA THR A 6 43.207 19.089 27.002 1.00 0.00 H new ATOM 0 HB THR A 6 44.452 21.617 28.067 1.00 0.00 H new ATOM 0 HG1 THR A 6 45.635 20.054 29.495 1.00 0.00 H new ATOM 0 HG21 THR A 6 43.622 20.720 30.258 1.00 0.00 H new ATOM 0 HG22 THR A 6 42.298 20.912 29.084 1.00 0.00 H new ATOM 0 HG23 THR A 6 42.971 19.297 29.411 1.00 0.00 H new ATOM 80 N CYS A 7 43.025 22.074 25.566 1.00 0.00 N ATOM 81 CA CYS A 7 42.075 23.007 24.951 1.00 0.00 C ATOM 82 C CYS A 7 41.230 22.279 23.873 1.00 0.00 C ATOM 83 O CYS A 7 40.013 22.471 23.841 1.00 0.00 O ATOM 84 CB CYS A 7 42.830 24.221 24.378 1.00 0.00 C ATOM 85 SG CYS A 7 43.826 25.128 25.589 1.00 0.00 S ATOM 0 H CYS A 7 44.004 22.307 25.401 1.00 0.00 H new ATOM 0 HA CYS A 7 41.383 23.377 25.707 1.00 0.00 H new ATOM 0 HB2 CYS A 7 43.481 23.881 23.573 1.00 0.00 H new ATOM 0 HB3 CYS A 7 42.107 24.906 23.935 1.00 0.00 H new ATOM 90 N VAL A 8 41.846 21.407 23.053 1.00 0.00 N ATOM 91 CA VAL A 8 41.131 20.607 22.036 1.00 0.00 C ATOM 92 C VAL A 8 40.185 19.625 22.724 1.00 0.00 C ATOM 93 O VAL A 8 39.035 19.538 22.318 1.00 0.00 O ATOM 94 CB VAL A 8 42.116 19.879 21.087 1.00 0.00 C ATOM 95 CG1 VAL A 8 41.398 18.890 20.166 1.00 0.00 C ATOM 96 CG2 VAL A 8 42.836 20.899 20.204 1.00 0.00 C ATOM 0 H VAL A 8 42.851 21.236 23.075 1.00 0.00 H new ATOM 0 HA VAL A 8 40.541 21.282 21.415 1.00 0.00 H new ATOM 0 HB VAL A 8 42.820 19.334 21.716 1.00 0.00 H new ATOM 0 HG11 VAL A 8 42.126 18.402 19.518 1.00 0.00 H new ATOM 0 HG12 VAL A 8 40.886 18.138 20.767 1.00 0.00 H new ATOM 0 HG13 VAL A 8 40.669 19.424 19.556 1.00 0.00 H new ATOM 0 HG21 VAL A 8 43.527 20.381 19.539 1.00 0.00 H new ATOM 0 HG22 VAL A 8 42.104 21.448 19.611 1.00 0.00 H new ATOM 0 HG23 VAL A 8 43.391 21.596 20.832 1.00 0.00 H new ATOM 106 N LEU A 9 40.605 18.967 23.823 1.00 0.00 N ATOM 107 CA LEU A 9 39.755 18.046 24.590 1.00 0.00 C ATOM 108 C LEU A 9 38.545 18.844 25.126 1.00 0.00 C ATOM 109 O LEU A 9 37.413 18.365 25.066 1.00 0.00 O ATOM 110 CB LEU A 9 40.571 17.361 25.706 1.00 0.00 C ATOM 111 CG LEU A 9 41.600 16.348 25.184 1.00 0.00 C ATOM 112 CD1 LEU A 9 42.595 15.994 26.284 1.00 0.00 C ATOM 113 CD2 LEU A 9 40.944 15.049 24.712 1.00 0.00 C ATOM 0 H LEU A 9 41.547 19.063 24.202 1.00 0.00 H new ATOM 0 HA LEU A 9 39.381 17.240 23.958 1.00 0.00 H new ATOM 0 HB2 LEU A 9 41.088 18.125 26.287 1.00 0.00 H new ATOM 0 HB3 LEU A 9 39.886 16.853 26.385 1.00 0.00 H new ATOM 0 HG LEU A 9 42.101 16.821 24.339 1.00 0.00 H new ATOM 0 HD11 LEU A 9 43.319 15.275 25.902 1.00 0.00 H new ATOM 0 HD12 LEU A 9 43.115 16.895 26.608 1.00 0.00 H new ATOM 0 HD13 LEU A 9 42.063 15.558 27.130 1.00 0.00 H new ATOM 0 HD21 LEU A 9 41.711 14.364 24.352 1.00 0.00 H new ATOM 0 HD22 LEU A 9 40.408 14.589 25.542 1.00 0.00 H new ATOM 0 HD23 LEU A 9 40.244 15.267 23.905 1.00 0.00 H new ATOM 125 N GLY A 10 38.739 20.113 25.519 1.00 0.00 N ATOM 126 CA GLY A 10 37.678 21.004 26.001 1.00 0.00 C ATOM 127 C GLY A 10 36.660 21.255 24.880 1.00 0.00 C ATOM 128 O GLY A 10 35.456 21.265 25.125 1.00 0.00 O ATOM 0 H GLY A 10 39.658 20.555 25.509 1.00 0.00 H new ATOM 0 HA2 GLY A 10 37.181 20.559 26.863 1.00 0.00 H new ATOM 0 HA3 GLY A 10 38.107 21.949 26.333 1.00 0.00 H new ATOM 132 N LYS A 11 37.117 21.445 23.624 1.00 0.00 N ATOM 133 CA LYS A 11 36.253 21.622 22.451 1.00 0.00 C ATOM 134 C LYS A 11 35.463 20.336 22.214 1.00 0.00 C ATOM 135 O LYS A 11 34.276 20.420 21.946 1.00 0.00 O ATOM 136 CB LYS A 11 37.048 22.030 21.193 1.00 0.00 C ATOM 137 CG LYS A 11 37.692 23.429 21.232 1.00 0.00 C ATOM 138 CD LYS A 11 36.635 24.537 21.323 1.00 0.00 C ATOM 139 CE LYS A 11 37.244 25.933 21.167 1.00 0.00 C ATOM 140 NZ LYS A 11 36.186 26.969 21.290 1.00 0.00 N ATOM 0 H LYS A 11 38.111 21.479 23.400 1.00 0.00 H new ATOM 0 HA LYS A 11 35.564 22.442 22.652 1.00 0.00 H new ATOM 0 HB2 LYS A 11 37.834 21.293 21.028 1.00 0.00 H new ATOM 0 HB3 LYS A 11 36.380 21.982 20.333 1.00 0.00 H new ATOM 0 HG2 LYS A 11 38.365 23.496 22.087 1.00 0.00 H new ATOM 0 HG3 LYS A 11 38.298 23.576 20.338 1.00 0.00 H new ATOM 0 HD2 LYS A 11 35.882 24.383 20.550 1.00 0.00 H new ATOM 0 HD3 LYS A 11 36.124 24.471 22.283 1.00 0.00 H new ATOM 0 HE2 LYS A 11 38.009 26.091 21.927 1.00 0.00 H new ATOM 0 HE3 LYS A 11 37.735 26.017 20.198 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 36.610 27.913 21.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 35.471 26.824 20.549 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 35.736 26.896 22.225 1.00 0.00 H new ATOM 154 N LEU A 12 36.100 19.164 22.307 1.00 0.00 N ATOM 155 CA LEU A 12 35.413 17.879 22.149 1.00 0.00 C ATOM 156 C LEU A 12 34.307 17.764 23.216 1.00 0.00 C ATOM 157 O LEU A 12 33.203 17.361 22.873 1.00 0.00 O ATOM 158 CB LEU A 12 36.396 16.690 22.204 1.00 0.00 C ATOM 159 CG LEU A 12 37.406 16.629 21.038 1.00 0.00 C ATOM 160 CD1 LEU A 12 38.322 15.418 21.234 1.00 0.00 C ATOM 161 CD2 LEU A 12 36.733 16.494 19.667 1.00 0.00 C ATOM 0 H LEU A 12 37.099 19.080 22.493 1.00 0.00 H new ATOM 0 HA LEU A 12 34.954 17.841 21.161 1.00 0.00 H new ATOM 0 HB2 LEU A 12 36.949 16.737 23.142 1.00 0.00 H new ATOM 0 HB3 LEU A 12 35.822 15.763 22.218 1.00 0.00 H new ATOM 0 HG LEU A 12 37.959 17.568 21.050 1.00 0.00 H new ATOM 0 HD11 LEU A 12 39.039 15.367 20.414 1.00 0.00 H new ATOM 0 HD12 LEU A 12 38.857 15.516 22.179 1.00 0.00 H new ATOM 0 HD13 LEU A 12 37.723 14.507 21.249 1.00 0.00 H new ATOM 0 HD21 LEU A 12 37.496 16.456 18.889 1.00 0.00 H new ATOM 0 HD22 LEU A 12 36.142 15.578 19.640 1.00 0.00 H new ATOM 0 HD23 LEU A 12 36.082 17.351 19.495 1.00 0.00 H new ATOM 173 N SER A 13 34.545 18.223 24.446 1.00 0.00 N ATOM 174 CA SER A 13 33.527 18.170 25.520 1.00 0.00 C ATOM 175 C SER A 13 32.330 19.041 25.136 1.00 0.00 C ATOM 176 O SER A 13 31.197 18.671 25.426 1.00 0.00 O ATOM 177 CB SER A 13 34.111 18.586 26.867 1.00 0.00 C ATOM 178 OG SER A 13 35.056 17.625 27.295 1.00 0.00 O ATOM 0 H SER A 13 35.432 18.638 24.732 1.00 0.00 H new ATOM 0 HA SER A 13 33.189 17.139 25.630 1.00 0.00 H new ATOM 0 HB2 SER A 13 34.585 19.564 26.782 1.00 0.00 H new ATOM 0 HB3 SER A 13 33.315 18.681 27.605 1.00 0.00 H new ATOM 0 HG SER A 13 35.859 17.684 26.736 1.00 0.00 H new ATOM 184 N GLN A 14 32.534 20.175 24.437 1.00 0.00 N ATOM 185 CA GLN A 14 31.429 21.020 23.980 1.00 0.00 C ATOM 186 C GLN A 14 30.598 20.247 22.922 1.00 0.00 C ATOM 187 O GLN A 14 29.368 20.322 22.959 1.00 0.00 O ATOM 188 CB GLN A 14 31.897 22.341 23.343 1.00 0.00 C ATOM 189 CG GLN A 14 32.569 23.368 24.285 1.00 0.00 C ATOM 190 CD GLN A 14 32.942 24.661 23.543 1.00 0.00 C ATOM 191 OE1 GLN A 14 34.091 25.057 23.423 1.00 0.00 O ATOM 192 NE2 GLN A 14 31.987 25.364 22.974 1.00 0.00 N ATOM 0 H GLN A 14 33.458 20.522 24.180 1.00 0.00 H new ATOM 0 HA GLN A 14 30.839 21.265 24.863 1.00 0.00 H new ATOM 0 HB2 GLN A 14 32.598 22.103 22.543 1.00 0.00 H new ATOM 0 HB3 GLN A 14 31.034 22.819 22.879 1.00 0.00 H new ATOM 0 HG2 GLN A 14 31.894 23.603 25.108 1.00 0.00 H new ATOM 0 HG3 GLN A 14 33.465 22.928 24.723 1.00 0.00 H new ATOM 0 HE21 GLN A 14 31.016 25.063 23.054 1.00 0.00 H new ATOM 0 HE22 GLN A 14 32.218 26.210 22.453 1.00 0.00 H new ATOM 201 N GLU A 15 31.252 19.536 21.998 1.00 0.00 N ATOM 202 CA GLU A 15 30.582 18.719 20.967 1.00 0.00 C ATOM 203 C GLU A 15 29.857 17.541 21.611 1.00 0.00 C ATOM 204 O GLU A 15 28.747 17.218 21.199 1.00 0.00 O ATOM 205 CB GLU A 15 31.592 18.303 19.882 1.00 0.00 C ATOM 206 CG GLU A 15 32.060 19.490 19.011 1.00 0.00 C ATOM 207 CD GLU A 15 30.886 20.208 18.339 1.00 0.00 C ATOM 208 OE1 GLU A 15 29.986 19.550 17.774 1.00 0.00 O ATOM 209 OE2 GLU A 15 30.794 21.449 18.407 1.00 0.00 O ATOM 0 H GLU A 15 32.270 19.507 21.939 1.00 0.00 H new ATOM 0 HA GLU A 15 29.815 19.309 20.465 1.00 0.00 H new ATOM 0 HB2 GLU A 15 32.459 17.843 20.357 1.00 0.00 H new ATOM 0 HB3 GLU A 15 31.139 17.545 19.242 1.00 0.00 H new ATOM 0 HG2 GLU A 15 32.612 20.198 19.630 1.00 0.00 H new ATOM 0 HG3 GLU A 15 32.749 19.129 18.247 1.00 0.00 H new ATOM 216 N LEU A 16 30.435 16.906 22.643 1.00 0.00 N ATOM 217 CA LEU A 16 29.824 15.767 23.344 1.00 0.00 C ATOM 218 C LEU A 16 28.548 16.300 24.038 1.00 0.00 C ATOM 219 O LEU A 16 27.493 15.695 23.931 1.00 0.00 O ATOM 220 CB LEU A 16 30.807 15.159 24.357 1.00 0.00 C ATOM 221 CG LEU A 16 31.931 14.313 23.730 1.00 0.00 C ATOM 222 CD1 LEU A 16 32.954 13.956 24.802 1.00 0.00 C ATOM 223 CD2 LEU A 16 31.397 13.013 23.131 1.00 0.00 C ATOM 0 H LEU A 16 31.346 17.171 23.017 1.00 0.00 H new ATOM 0 HA LEU A 16 29.570 14.968 22.647 1.00 0.00 H new ATOM 0 HB2 LEU A 16 31.257 15.965 24.936 1.00 0.00 H new ATOM 0 HB3 LEU A 16 30.249 14.537 25.057 1.00 0.00 H new ATOM 0 HG LEU A 16 32.383 14.906 22.935 1.00 0.00 H new ATOM 0 HD11 LEU A 16 33.750 13.357 24.360 1.00 0.00 H new ATOM 0 HD12 LEU A 16 33.377 14.870 25.220 1.00 0.00 H new ATOM 0 HD13 LEU A 16 32.468 13.386 25.593 1.00 0.00 H new ATOM 0 HD21 LEU A 16 32.221 12.446 22.699 1.00 0.00 H new ATOM 0 HD22 LEU A 16 30.920 12.422 23.912 1.00 0.00 H new ATOM 0 HD23 LEU A 16 30.668 13.243 22.354 1.00 0.00 H new ATOM 235 N HIS A 17 28.647 17.449 24.692 1.00 0.00 N ATOM 236 CA HIS A 17 27.514 18.110 25.364 1.00 0.00 C ATOM 237 C HIS A 17 26.429 18.432 24.320 1.00 0.00 C ATOM 238 O HIS A 17 25.261 18.129 24.545 1.00 0.00 O ATOM 239 CB HIS A 17 28.009 19.356 26.116 1.00 0.00 C ATOM 240 CG HIS A 17 26.969 19.962 27.022 1.00 0.00 C ATOM 241 ND1 HIS A 17 26.203 19.273 27.940 1.00 0.00 N ATOM 242 CD2 HIS A 17 26.668 21.291 27.131 1.00 0.00 C ATOM 243 CE1 HIS A 17 25.450 20.179 28.587 1.00 0.00 C ATOM 244 NE2 HIS A 17 25.706 21.415 28.132 1.00 0.00 N ATOM 0 H HIS A 17 29.524 17.963 24.778 1.00 0.00 H new ATOM 0 HA HIS A 17 27.068 17.450 26.109 1.00 0.00 H new ATOM 0 HB2 HIS A 17 28.885 19.090 26.708 1.00 0.00 H new ATOM 0 HB3 HIS A 17 28.330 20.105 25.392 1.00 0.00 H new ATOM 0 HD2 HIS A 17 27.096 22.095 26.550 1.00 0.00 H new ATOM 0 HE1 HIS A 17 24.738 19.945 29.365 1.00 0.00 H new ATOM 0 HE2 HIS A 17 25.278 22.282 28.457 1.00 0.00 H new ATOM 252 N LYS A 18 26.814 18.965 23.149 1.00 0.00 N ATOM 253 CA LYS A 18 25.894 19.256 22.037 1.00 0.00 C ATOM 254 C LYS A 18 25.158 17.979 21.604 1.00 0.00 C ATOM 255 O LYS A 18 23.937 18.027 21.462 1.00 0.00 O ATOM 256 CB LYS A 18 26.638 19.824 20.817 1.00 0.00 C ATOM 257 CG LYS A 18 26.768 21.353 20.801 1.00 0.00 C ATOM 258 CD LYS A 18 27.721 21.822 19.689 1.00 0.00 C ATOM 259 CE LYS A 18 27.288 21.363 18.286 1.00 0.00 C ATOM 260 NZ LYS A 18 28.308 21.669 17.256 1.00 0.00 N ATOM 0 H LYS A 18 27.783 19.209 22.945 1.00 0.00 H new ATOM 0 HA LYS A 18 25.184 20.000 22.398 1.00 0.00 H new ATOM 0 HB2 LYS A 18 27.636 19.388 20.781 1.00 0.00 H new ATOM 0 HB3 LYS A 18 26.119 19.507 19.912 1.00 0.00 H new ATOM 0 HG2 LYS A 18 25.786 21.802 20.654 1.00 0.00 H new ATOM 0 HG3 LYS A 18 27.135 21.699 21.767 1.00 0.00 H new ATOM 0 HD2 LYS A 18 27.781 22.910 19.706 1.00 0.00 H new ATOM 0 HD3 LYS A 18 28.723 21.444 19.895 1.00 0.00 H new ATOM 0 HE2 LYS A 18 27.099 20.290 18.299 1.00 0.00 H new ATOM 0 HE3 LYS A 18 26.349 21.849 18.020 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 27.950 22.412 16.623 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 29.180 21.998 17.718 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 28.511 20.812 16.703 1.00 0.00 H new ATOM 274 N LEU A 19 25.868 16.854 21.452 1.00 0.00 N ATOM 275 CA LEU A 19 25.254 15.561 21.099 1.00 0.00 C ATOM 276 C LEU A 19 24.262 15.090 22.181 1.00 0.00 C ATOM 277 O LEU A 19 23.254 14.493 21.824 1.00 0.00 O ATOM 278 CB LEU A 19 26.352 14.515 20.821 1.00 0.00 C ATOM 279 CG LEU A 19 27.065 14.701 19.465 1.00 0.00 C ATOM 280 CD1 LEU A 19 28.290 13.785 19.387 1.00 0.00 C ATOM 281 CD2 LEU A 19 26.152 14.353 18.283 1.00 0.00 C ATOM 0 H LEU A 19 26.880 16.811 21.569 1.00 0.00 H new ATOM 0 HA LEU A 19 24.672 15.689 20.186 1.00 0.00 H new ATOM 0 HB2 LEU A 19 27.093 14.560 21.619 1.00 0.00 H new ATOM 0 HB3 LEU A 19 25.908 13.520 20.854 1.00 0.00 H new ATOM 0 HG LEU A 19 27.351 15.751 19.402 1.00 0.00 H new ATOM 0 HD11 LEU A 19 28.787 13.923 18.427 1.00 0.00 H new ATOM 0 HD12 LEU A 19 28.981 14.033 20.192 1.00 0.00 H new ATOM 0 HD13 LEU A 19 27.975 12.746 19.486 1.00 0.00 H new ATOM 0 HD21 LEU A 19 26.695 14.498 17.349 1.00 0.00 H new ATOM 0 HD22 LEU A 19 25.836 13.313 18.361 1.00 0.00 H new ATOM 0 HD23 LEU A 19 25.275 15.000 18.298 1.00 0.00 H new ATOM 293 N GLN A 20 24.497 15.382 23.468 1.00 0.00 N ATOM 294 CA GLN A 20 23.569 15.030 24.558 1.00 0.00 C ATOM 295 C GLN A 20 22.311 15.923 24.515 1.00 0.00 C ATOM 296 O GLN A 20 21.213 15.456 24.791 1.00 0.00 O ATOM 297 CB GLN A 20 24.232 15.200 25.937 1.00 0.00 C ATOM 298 CG GLN A 20 25.379 14.223 26.227 1.00 0.00 C ATOM 299 CD GLN A 20 26.063 14.561 27.550 1.00 0.00 C ATOM 300 OE1 GLN A 20 26.334 15.710 27.880 1.00 0.00 O ATOM 301 NE2 GLN A 20 26.383 13.575 28.360 1.00 0.00 N ATOM 0 H GLN A 20 25.335 15.869 23.785 1.00 0.00 H new ATOM 0 HA GLN A 20 23.293 13.985 24.413 1.00 0.00 H new ATOM 0 HB2 GLN A 20 24.612 16.218 26.018 1.00 0.00 H new ATOM 0 HB3 GLN A 20 23.470 15.082 26.707 1.00 0.00 H new ATOM 0 HG2 GLN A 20 24.994 13.204 26.262 1.00 0.00 H new ATOM 0 HG3 GLN A 20 26.107 14.260 25.417 1.00 0.00 H new ATOM 0 HE21 GLN A 20 26.165 12.612 28.102 1.00 0.00 H new ATOM 0 HE22 GLN A 20 26.849 13.773 29.246 1.00 0.00 H new ATOM 310 N THR A 21 22.445 17.199 24.144 1.00 0.00 N ATOM 311 CA THR A 21 21.310 18.158 24.031 1.00 0.00 C ATOM 312 C THR A 21 20.538 18.097 22.717 1.00 0.00 C ATOM 313 O THR A 21 19.339 18.364 22.680 1.00 0.00 O ATOM 314 CB THR A 21 21.748 19.597 24.297 1.00 0.00 C ATOM 315 OG1 THR A 21 22.746 20.013 23.402 1.00 0.00 O ATOM 316 CG2 THR A 21 22.282 19.772 25.709 1.00 0.00 C ATOM 0 H THR A 21 23.347 17.613 23.908 1.00 0.00 H new ATOM 0 HA THR A 21 20.621 17.829 24.809 1.00 0.00 H new ATOM 0 HB THR A 21 20.855 20.208 24.162 1.00 0.00 H new ATOM 0 HG1 THR A 21 23.002 19.263 22.826 1.00 0.00 H new ATOM 0 HG21 THR A 21 22.583 20.809 25.858 1.00 0.00 H new ATOM 0 HG22 THR A 21 21.504 19.513 26.427 1.00 0.00 H new ATOM 0 HG23 THR A 21 23.143 19.120 25.856 1.00 0.00 H new ATOM 324 N TYR A 22 21.176 17.666 21.616 1.00 0.00 N ATOM 325 CA TYR A 22 20.631 17.573 20.257 1.00 0.00 C ATOM 326 C TYR A 22 19.231 16.910 20.156 1.00 0.00 C ATOM 327 O TYR A 22 18.346 17.509 19.518 1.00 0.00 O ATOM 328 CB TYR A 22 21.671 16.942 19.313 1.00 0.00 C ATOM 329 CG TYR A 22 21.297 16.842 17.854 1.00 0.00 C ATOM 330 CD1 TYR A 22 20.888 17.990 17.145 1.00 0.00 C ATOM 331 CD2 TYR A 22 21.408 15.607 17.171 1.00 0.00 C ATOM 332 CE1 TYR A 22 20.574 17.910 15.774 1.00 0.00 C ATOM 333 CE2 TYR A 22 21.093 15.518 15.798 1.00 0.00 C ATOM 334 CZ TYR A 22 20.676 16.675 15.096 1.00 0.00 C ATOM 335 OH TYR A 22 20.376 16.610 13.766 1.00 0.00 O ATOM 0 H TYR A 22 22.146 17.355 21.657 1.00 0.00 H new ATOM 0 HA TYR A 22 20.439 18.595 19.929 1.00 0.00 H new ATOM 0 HB2 TYR A 22 22.592 17.520 19.388 1.00 0.00 H new ATOM 0 HB3 TYR A 22 21.894 15.939 19.676 1.00 0.00 H new ATOM 0 HD1 TYR A 22 20.815 18.938 17.657 1.00 0.00 H new ATOM 0 HD2 TYR A 22 21.736 14.727 17.704 1.00 0.00 H new ATOM 0 HE1 TYR A 22 20.255 18.794 15.241 1.00 0.00 H new ATOM 0 HE2 TYR A 22 21.170 14.571 15.285 1.00 0.00 H new ATOM 0 HH TYR A 22 20.497 15.691 13.448 1.00 0.00 H new ATOM 345 N PRO A 23 18.921 15.780 20.853 1.00 0.00 N ATOM 346 CA PRO A 23 17.583 15.162 20.876 1.00 0.00 C ATOM 347 C PRO A 23 16.450 16.028 21.435 1.00 0.00 C ATOM 348 O PRO A 23 15.266 15.672 21.339 1.00 0.00 O ATOM 349 CB PRO A 23 17.751 13.876 21.719 1.00 0.00 C ATOM 350 CG PRO A 23 19.240 13.550 21.644 1.00 0.00 C ATOM 351 CD PRO A 23 19.852 14.957 21.620 1.00 0.00 C ATOM 0 HA PRO A 23 17.265 14.986 19.848 1.00 0.00 H new ATOM 0 HB2 PRO A 23 17.433 14.034 22.749 1.00 0.00 H new ATOM 0 HB3 PRO A 23 17.147 13.061 21.321 1.00 0.00 H new ATOM 0 HG2 PRO A 23 19.578 12.969 22.502 1.00 0.00 H new ATOM 0 HG3 PRO A 23 19.491 12.977 20.752 1.00 0.00 H new ATOM 0 HD2 PRO A 23 19.978 15.346 22.630 1.00 0.00 H new ATOM 0 HD3 PRO A 23 20.839 14.947 21.157 1.00 0.00 H new ATOM 359 N ARG A 24 16.786 17.165 22.091 1.00 0.00 N ATOM 360 CA ARG A 24 15.863 18.096 22.733 1.00 0.00 C ATOM 361 C ARG A 24 15.931 19.512 22.114 1.00 0.00 C ATOM 362 O ARG A 24 14.903 20.195 22.068 1.00 0.00 O ATOM 363 CB ARG A 24 16.179 18.126 24.244 1.00 0.00 C ATOM 364 CG ARG A 24 15.113 18.791 25.132 1.00 0.00 C ATOM 365 CD ARG A 24 13.870 17.911 25.337 1.00 0.00 C ATOM 366 NE ARG A 24 12.996 18.481 26.383 1.00 0.00 N ATOM 367 CZ ARG A 24 11.693 18.713 26.357 1.00 0.00 C ATOM 368 NH1 ARG A 24 10.939 18.472 25.317 1.00 0.00 N ATOM 369 NH2 ARG A 24 11.123 19.200 27.417 1.00 0.00 N ATOM 0 H ARG A 24 17.758 17.460 22.184 1.00 0.00 H new ATOM 0 HA ARG A 24 14.841 17.752 22.572 1.00 0.00 H new ATOM 0 HB2 ARG A 24 16.325 17.102 24.587 1.00 0.00 H new ATOM 0 HB3 ARG A 24 17.125 18.648 24.389 1.00 0.00 H new ATOM 0 HG2 ARG A 24 15.550 19.024 26.103 1.00 0.00 H new ATOM 0 HG3 ARG A 24 14.812 19.737 24.682 1.00 0.00 H new ATOM 0 HD2 ARG A 24 13.319 17.827 24.401 1.00 0.00 H new ATOM 0 HD3 ARG A 24 14.174 16.903 25.619 1.00 0.00 H new ATOM 0 HE ARG A 24 13.466 18.733 27.253 1.00 0.00 H new ATOM 0 HH11 ARG A 24 11.350 18.085 24.468 1.00 0.00 H new ATOM 0 HH12 ARG A 24 9.939 18.671 25.355 1.00 0.00 H new ATOM 0 HH21 ARG A 24 11.678 19.397 28.250 1.00 0.00 H new ATOM 0 HH22 ARG A 24 10.120 19.386 27.417 1.00 0.00 H new ATOM 383 N THR A 25 17.113 19.958 21.668 1.00 0.00 N ATOM 384 CA THR A 25 17.332 21.284 21.068 1.00 0.00 C ATOM 385 C THR A 25 18.540 21.308 20.125 1.00 0.00 C ATOM 386 O THR A 25 19.559 20.663 20.363 1.00 0.00 O ATOM 387 CB THR A 25 17.473 22.372 22.168 1.00 0.00 C ATOM 388 OG1 THR A 25 17.697 23.584 21.507 1.00 0.00 O ATOM 389 CG2 THR A 25 18.607 22.127 23.158 1.00 0.00 C ATOM 0 H THR A 25 17.963 19.396 21.715 1.00 0.00 H new ATOM 0 HA THR A 25 16.452 21.507 20.465 1.00 0.00 H new ATOM 0 HB THR A 25 16.561 22.366 22.764 1.00 0.00 H new ATOM 0 HG1 THR A 25 17.791 24.303 22.166 1.00 0.00 H new ATOM 0 HG21 THR A 25 18.632 22.934 23.890 1.00 0.00 H new ATOM 0 HG22 THR A 25 18.445 21.178 23.670 1.00 0.00 H new ATOM 0 HG23 THR A 25 19.556 22.093 22.623 1.00 0.00 H new ATOM 397 N ASN A 26 18.438 22.108 19.062 1.00 0.00 N ATOM 398 CA ASN A 26 19.474 22.359 18.046 1.00 0.00 C ATOM 399 C ASN A 26 19.775 23.858 17.833 1.00 0.00 C ATOM 400 O ASN A 26 20.807 24.211 17.265 1.00 0.00 O ATOM 401 CB ASN A 26 19.051 21.673 16.740 1.00 0.00 C ATOM 402 CG ASN A 26 17.703 22.144 16.191 1.00 0.00 C ATOM 403 OD1 ASN A 26 17.414 23.328 16.114 1.00 0.00 O ATOM 404 ND2 ASN A 26 16.801 21.242 15.875 1.00 0.00 N ATOM 0 H ASN A 26 17.583 22.630 18.872 1.00 0.00 H new ATOM 0 HA ASN A 26 20.413 21.936 18.404 1.00 0.00 H new ATOM 0 HB2 ASN A 26 19.819 21.848 15.986 1.00 0.00 H new ATOM 0 HB3 ASN A 26 19.007 20.597 16.906 1.00 0.00 H new ATOM 0 HD21 ASN A 26 15.873 21.534 15.570 1.00 0.00 H new ATOM 0 HD22 ASN A 26 17.029 20.250 15.935 1.00 0.00 H new ATOM 411 N THR A 27 18.883 24.735 18.310 1.00 0.00 N ATOM 412 CA THR A 27 18.921 26.197 18.228 1.00 0.00 C ATOM 413 C THR A 27 18.234 26.788 19.469 1.00 0.00 C ATOM 414 O THR A 27 17.414 26.121 20.106 1.00 0.00 O ATOM 415 CB THR A 27 18.237 26.731 16.962 1.00 0.00 C ATOM 416 OG1 THR A 27 17.031 26.065 16.650 1.00 0.00 O ATOM 417 CG2 THR A 27 19.115 26.611 15.716 1.00 0.00 C ATOM 0 H THR A 27 18.050 24.413 18.802 1.00 0.00 H new ATOM 0 HA THR A 27 19.967 26.499 18.184 1.00 0.00 H new ATOM 0 HB THR A 27 18.044 27.775 17.207 1.00 0.00 H new ATOM 0 HG1 THR A 27 17.218 25.123 16.455 1.00 0.00 H new ATOM 0 HG21 THR A 27 18.578 27.005 14.853 1.00 0.00 H new ATOM 0 HG22 THR A 27 20.033 27.180 15.862 1.00 0.00 H new ATOM 0 HG23 THR A 27 19.361 25.563 15.544 1.00 0.00 H new ATOM 425 N GLY A 28 18.596 28.013 19.853 1.00 0.00 N ATOM 426 CA GLY A 28 18.069 28.668 21.059 1.00 0.00 C ATOM 427 C GLY A 28 18.722 30.019 21.350 1.00 0.00 C ATOM 428 O GLY A 28 19.334 30.610 20.464 1.00 0.00 O ATOM 0 H GLY A 28 19.265 28.584 19.337 1.00 0.00 H new ATOM 0 HA2 GLY A 28 16.994 28.809 20.947 1.00 0.00 H new ATOM 0 HA3 GLY A 28 18.216 28.010 21.915 1.00 0.00 H new ATOM 432 N SER A 29 18.551 30.502 22.582 1.00 0.00 N ATOM 433 CA SER A 29 19.064 31.801 23.051 1.00 0.00 C ATOM 434 C SER A 29 20.555 31.744 23.396 1.00 0.00 C ATOM 435 O SER A 29 20.931 31.145 24.397 1.00 0.00 O ATOM 436 CB SER A 29 18.304 32.234 24.300 1.00 0.00 C ATOM 437 OG SER A 29 16.907 32.344 24.130 1.00 0.00 O ATOM 0 H SER A 29 18.040 29.992 23.303 1.00 0.00 H new ATOM 0 HA SER A 29 18.922 32.512 22.238 1.00 0.00 H new ATOM 0 HB2 SER A 29 18.504 31.518 25.097 1.00 0.00 H new ATOM 0 HB3 SER A 29 18.693 33.197 24.631 1.00 0.00 H new ATOM 0 HG SER A 29 16.496 32.623 24.974 1.00 0.00 H new ATOM 443 N GLY A 30 21.410 32.425 22.637 1.00 0.00 N ATOM 444 CA GLY A 30 22.856 32.501 22.940 1.00 0.00 C ATOM 445 C GLY A 30 23.762 32.709 21.705 1.00 0.00 C ATOM 446 O GLY A 30 23.885 33.818 21.220 1.00 0.00 O ATOM 0 H GLY A 30 21.134 32.939 21.800 1.00 0.00 H new ATOM 0 HA2 GLY A 30 23.025 33.319 23.640 1.00 0.00 H new ATOM 0 HA3 GLY A 30 23.157 31.583 23.445 1.00 0.00 H new ATOM 450 N THR A 31 24.502 31.667 21.318 1.00 0.00 N ATOM 451 CA THR A 31 25.467 31.707 20.189 1.00 0.00 C ATOM 452 C THR A 31 25.418 30.389 19.372 1.00 0.00 C ATOM 453 O THR A 31 25.333 29.326 20.001 1.00 0.00 O ATOM 454 CB THR A 31 26.868 32.038 20.714 1.00 0.00 C ATOM 455 OG1 THR A 31 27.806 32.070 19.665 1.00 0.00 O ATOM 456 CG2 THR A 31 27.422 31.057 21.774 1.00 0.00 C ATOM 0 H THR A 31 24.456 30.757 21.777 1.00 0.00 H new ATOM 0 HA THR A 31 25.187 32.501 19.497 1.00 0.00 H new ATOM 0 HB THR A 31 26.738 33.011 21.188 1.00 0.00 H new ATOM 0 HG1 THR A 31 28.692 32.285 20.025 1.00 0.00 H new ATOM 0 HG21 THR A 31 28.417 31.378 22.081 1.00 0.00 H new ATOM 0 HG22 THR A 31 26.761 31.046 22.640 1.00 0.00 H new ATOM 0 HG23 THR A 31 27.479 30.055 21.348 1.00 0.00 H new ATOM 464 N PRO A 32 25.537 30.403 18.014 1.00 0.00 N ATOM 465 CA PRO A 32 25.588 29.186 17.204 1.00 0.00 C ATOM 466 C PRO A 32 26.755 28.224 17.506 1.00 0.00 C ATOM 467 O PRO A 32 26.641 27.076 17.081 1.00 0.00 O ATOM 468 CB PRO A 32 25.631 29.689 15.737 1.00 0.00 C ATOM 469 CG PRO A 32 25.123 31.132 15.789 1.00 0.00 C ATOM 470 CD PRO A 32 25.598 31.609 17.168 1.00 0.00 C ATOM 0 HA PRO A 32 24.719 28.569 17.431 1.00 0.00 H new ATOM 0 HB2 PRO A 32 26.643 29.643 15.335 1.00 0.00 H new ATOM 0 HB3 PRO A 32 25.003 29.074 15.092 1.00 0.00 H new ATOM 0 HG2 PRO A 32 25.542 31.738 14.985 1.00 0.00 H new ATOM 0 HG3 PRO A 32 24.038 31.183 15.695 1.00 0.00 H new ATOM 0 HD2 PRO A 32 26.610 32.012 17.122 1.00 0.00 H new ATOM 0 HD3 PRO A 32 24.957 32.400 17.557 1.00 0.00 H new HETATM 478 N NH2 A 33 27.837 28.689 18.150 1.00 0.00 N TER 481 NH2 A 33