USER MOD reduce.3.24.130724 H: found=0, std=0, add=253, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 253 hydrogens (0 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 Single : A 1 ARG N :NH3+ -162:sc= -0.0193 (180deg=-0.298) USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 5 HIS : no HD1:sc= -1.77 K(o=-1.8,f=-7.2!) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= -0.937 X(o=-0.94,f=-0.68) USER MOD Single : A 17 SER OG : rot -69:sc= -0.449 USER MOD Single : A 19 SER OG : rot 27:sc= 0.0289 USER MOD Single : A 21 ASN : amide:sc= -0.864 K(o=-0.86,f=-8.3!) USER MOD Single : A 23 ASN : amide:sc= -0.338 X(o=-0.34,f=-0.013) USER MOD Single : A 28 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 12.548 3.411 7.780 1.00 1.00 N ATOM 2 CA ARG A 1 13.379 2.759 6.730 1.00 1.00 C ATOM 3 C ARG A 1 14.835 2.737 7.174 1.00 1.00 C ATOM 4 O ARG A 1 15.342 3.715 7.722 1.00 1.00 O ATOM 5 CB ARG A 1 13.238 3.536 5.420 1.00 1.00 C ATOM 6 CG ARG A 1 11.845 3.303 4.834 1.00 1.00 C ATOM 7 CD ARG A 1 11.681 4.131 3.558 1.00 1.00 C ATOM 8 NE ARG A 1 10.352 3.920 2.988 1.00 1.00 N ATOM 9 CZ ARG A 1 10.104 2.900 2.173 1.00 1.00 C ATOM 10 NH1 ARG A 1 11.059 2.067 1.860 1.00 1.00 N ATOM 11 NH2 ARG A 1 8.907 2.732 1.680 1.00 1.00 N ATOM 0 H1 ARG A 1 11.548 3.163 7.635 1.00 1.00 H new ATOM 0 H2 ARG A 1 12.854 3.082 8.718 1.00 1.00 H new ATOM 0 H3 ARG A 1 12.661 4.443 7.721 1.00 1.00 H new ATOM 0 HA ARG A 1 13.042 1.734 6.576 1.00 1.00 H new ATOM 0 HB2 ARG A 1 13.396 4.600 5.597 1.00 1.00 H new ATOM 0 HB3 ARG A 1 14.001 3.215 4.711 1.00 1.00 H new ATOM 0 HG2 ARG A 1 11.704 2.245 4.614 1.00 1.00 H new ATOM 0 HG3 ARG A 1 11.082 3.581 5.561 1.00 1.00 H new ATOM 0 HD2 ARG A 1 11.826 5.188 3.780 1.00 1.00 H new ATOM 0 HD3 ARG A 1 12.445 3.850 2.833 1.00 1.00 H new ATOM 0 HE ARG A 1 9.600 4.569 3.220 1.00 1.00 H new ATOM 0 HH11 ARG A 1 11.996 2.199 2.241 1.00 1.00 H new ATOM 0 HH12 ARG A 1 10.868 1.284 1.234 1.00 1.00 H new ATOM 0 HH21 ARG A 1 8.160 3.384 1.920 1.00 1.00 H new ATOM 0 HH22 ARG A 1 8.718 1.949 1.055 1.00 1.00 H new ATOM 27 N ARG A 2 15.508 1.612 6.934 1.00 1.00 N ATOM 28 CA ARG A 2 16.914 1.464 7.311 1.00 1.00 C ATOM 29 C ARG A 2 17.819 2.143 6.288 1.00 1.00 C ATOM 30 O ARG A 2 17.504 2.189 5.099 1.00 1.00 O ATOM 31 CB ARG A 2 17.277 -0.018 7.406 1.00 1.00 C ATOM 32 CG ARG A 2 16.461 -0.677 8.518 1.00 1.00 C ATOM 33 CD ARG A 2 16.738 -2.180 8.532 1.00 1.00 C ATOM 34 NE ARG A 2 18.128 -2.432 8.899 1.00 1.00 N ATOM 35 CZ ARG A 2 18.642 -3.658 8.861 1.00 1.00 C ATOM 36 NH1 ARG A 2 17.906 -4.664 8.471 1.00 1.00 N ATOM 37 NH2 ARG A 2 19.884 -3.857 9.209 1.00 1.00 N ATOM 0 H ARG A 2 15.104 0.792 6.482 1.00 1.00 H new ATOM 0 HA ARG A 2 17.060 1.938 8.282 1.00 1.00 H new ATOM 0 HB2 ARG A 2 17.080 -0.513 6.455 1.00 1.00 H new ATOM 0 HB3 ARG A 2 18.342 -0.129 7.608 1.00 1.00 H new ATOM 0 HG2 ARG A 2 16.721 -0.240 9.482 1.00 1.00 H new ATOM 0 HG3 ARG A 2 15.398 -0.494 8.361 1.00 1.00 H new ATOM 0 HD2 ARG A 2 16.072 -2.674 9.240 1.00 1.00 H new ATOM 0 HD3 ARG A 2 16.531 -2.605 7.550 1.00 1.00 H new ATOM 0 HE ARG A 2 18.717 -1.652 9.191 1.00 1.00 H new ATOM 0 HH11 ARG A 2 16.936 -4.510 8.195 1.00 1.00 H new ATOM 0 HH12 ARG A 2 18.301 -5.604 8.442 1.00 1.00 H new ATOM 0 HH21 ARG A 2 20.461 -3.072 9.510 1.00 1.00 H new ATOM 0 HH22 ARG A 2 20.277 -4.798 9.180 1.00 1.00 H new ATOM 51 N THR A 3 18.951 2.666 6.759 1.00 1.00 N ATOM 52 CA THR A 3 19.908 3.340 5.879 1.00 1.00 C ATOM 53 C THR A 3 20.656 2.324 5.024 1.00 1.00 C ATOM 54 O THR A 3 21.108 1.292 5.519 1.00 1.00 O ATOM 55 CB THR A 3 20.912 4.138 6.714 1.00 1.00 C ATOM 56 OG1 THR A 3 21.550 3.271 7.643 1.00 1.00 O ATOM 57 CG2 THR A 3 20.181 5.250 7.468 1.00 1.00 C ATOM 0 H THR A 3 19.228 2.637 7.740 1.00 1.00 H new ATOM 0 HA THR A 3 19.357 4.016 5.225 1.00 1.00 H new ATOM 0 HB THR A 3 21.661 4.580 6.057 1.00 1.00 H new ATOM 0 HG1 THR A 3 22.194 3.781 8.177 1.00 1.00 H new ATOM 0 HG21 THR A 3 20.897 5.818 8.062 1.00 1.00 H new ATOM 0 HG22 THR A 3 19.694 5.914 6.754 1.00 1.00 H new ATOM 0 HG23 THR A 3 19.430 4.811 8.126 1.00 1.00 H new ATOM 65 N CYS A 4 20.784 2.627 3.734 1.00 1.00 N ATOM 66 CA CYS A 4 21.487 1.739 2.807 1.00 1.00 C ATOM 67 C CYS A 4 22.057 2.522 1.629 1.00 1.00 C ATOM 68 O CYS A 4 21.673 3.667 1.396 1.00 1.00 O ATOM 69 CB CYS A 4 20.542 0.648 2.290 1.00 1.00 C ATOM 70 SG CYS A 4 19.847 -0.264 3.692 1.00 1.00 S ATOM 0 H CYS A 4 20.413 3.476 3.307 1.00 1.00 H new ATOM 0 HA CYS A 4 22.310 1.274 3.349 1.00 1.00 H new ATOM 0 HB2 CYS A 4 19.741 1.095 1.701 1.00 1.00 H new ATOM 0 HB3 CYS A 4 21.081 -0.033 1.631 1.00 1.00 H new ATOM 75 N HIS A 5 22.971 1.898 0.888 1.00 1.00 N ATOM 76 CA HIS A 5 23.590 2.547 -0.268 1.00 1.00 C ATOM 77 C HIS A 5 23.945 1.500 -1.327 1.00 1.00 C ATOM 78 O HIS A 5 23.883 0.300 -1.060 1.00 1.00 O ATOM 79 CB HIS A 5 24.856 3.292 0.171 1.00 1.00 C ATOM 80 CG HIS A 5 25.419 4.056 -0.995 1.00 1.00 C ATOM 81 ND1 HIS A 5 26.464 3.568 -1.763 1.00 1.00 N ATOM 82 CD2 HIS A 5 25.095 5.276 -1.535 1.00 1.00 C ATOM 83 CE1 HIS A 5 26.730 4.481 -2.714 1.00 1.00 C ATOM 84 NE2 HIS A 5 25.926 5.542 -2.621 1.00 1.00 N ATOM 0 H HIS A 5 23.299 0.948 1.066 1.00 1.00 H new ATOM 0 HA HIS A 5 22.885 3.260 -0.695 1.00 1.00 H new ATOM 0 HB2 HIS A 5 24.624 3.975 0.988 1.00 1.00 H new ATOM 0 HB3 HIS A 5 25.595 2.584 0.547 1.00 1.00 H new ATOM 0 HD2 HIS A 5 24.315 5.930 -1.173 1.00 1.00 H new ATOM 0 HE1 HIS A 5 27.501 4.369 -3.462 1.00 1.00 H new ATOM 0 HE2 HIS A 5 25.921 6.370 -3.217 1.00 1.00 H new ATOM 93 N CYS A 6 24.318 1.946 -2.531 1.00 1.00 N ATOM 94 CA CYS A 6 24.676 1.019 -3.610 1.00 1.00 C ATOM 95 C CYS A 6 26.107 1.293 -4.079 1.00 1.00 C ATOM 96 O CYS A 6 26.393 2.353 -4.635 1.00 1.00 O ATOM 97 CB CYS A 6 23.685 1.202 -4.775 1.00 1.00 C ATOM 98 SG CYS A 6 22.211 0.188 -4.479 1.00 1.00 S ATOM 0 H CYS A 6 24.380 2.933 -2.782 1.00 1.00 H new ATOM 0 HA CYS A 6 24.624 -0.008 -3.249 1.00 1.00 H new ATOM 0 HB2 CYS A 6 23.405 2.251 -4.867 1.00 1.00 H new ATOM 0 HB3 CYS A 6 24.155 0.914 -5.715 1.00 1.00 H new ATOM 103 N ARG A 7 27.003 0.331 -3.841 1.00 1.00 N ATOM 104 CA ARG A 7 28.407 0.489 -4.237 1.00 1.00 C ATOM 105 C ARG A 7 29.075 -0.856 -4.544 1.00 1.00 C ATOM 106 O ARG A 7 28.776 -1.870 -3.911 1.00 1.00 O ATOM 107 CB ARG A 7 29.169 1.206 -3.127 1.00 1.00 C ATOM 108 CG ARG A 7 29.042 0.418 -1.821 1.00 1.00 C ATOM 109 CD ARG A 7 29.701 1.208 -0.701 1.00 1.00 C ATOM 110 NE ARG A 7 28.932 2.420 -0.413 1.00 1.00 N ATOM 111 CZ ARG A 7 29.355 3.299 0.490 1.00 1.00 C ATOM 112 NH1 ARG A 7 30.471 3.087 1.134 1.00 1.00 N ATOM 113 NH2 ARG A 7 28.656 4.374 0.736 1.00 1.00 N ATOM 0 H ARG A 7 26.787 -0.554 -3.383 1.00 1.00 H new ATOM 0 HA ARG A 7 28.432 1.080 -5.152 1.00 1.00 H new ATOM 0 HB2 ARG A 7 30.219 1.308 -3.401 1.00 1.00 H new ATOM 0 HB3 ARG A 7 28.775 2.214 -2.995 1.00 1.00 H new ATOM 0 HG2 ARG A 7 27.992 0.240 -1.589 1.00 1.00 H new ATOM 0 HG3 ARG A 7 29.516 -0.558 -1.923 1.00 1.00 H new ATOM 0 HD2 ARG A 7 29.771 0.592 0.195 1.00 1.00 H new ATOM 0 HD3 ARG A 7 30.719 1.474 -0.985 1.00 1.00 H new ATOM 0 HE ARG A 7 28.059 2.592 -0.912 1.00 1.00 H new ATOM 0 HH11 ARG A 7 31.018 2.247 0.944 1.00 1.00 H new ATOM 0 HH12 ARG A 7 30.796 3.761 1.827 1.00 1.00 H new ATOM 0 HH21 ARG A 7 27.783 4.541 0.235 1.00 1.00 H new ATOM 0 HH22 ARG A 7 28.983 5.047 1.429 1.00 1.00 H new ATOM 127 N SER A 8 29.977 -0.850 -5.536 1.00 1.00 N ATOM 128 CA SER A 8 30.689 -2.065 -5.938 1.00 1.00 C ATOM 129 C SER A 8 31.501 -2.656 -4.792 1.00 1.00 C ATOM 130 O SER A 8 31.608 -3.876 -4.679 1.00 1.00 O ATOM 131 CB SER A 8 31.620 -1.758 -7.113 1.00 1.00 C ATOM 132 OG SER A 8 32.537 -0.739 -6.734 1.00 1.00 O ATOM 0 H SER A 8 30.228 -0.019 -6.071 1.00 1.00 H new ATOM 0 HA SER A 8 29.940 -2.800 -6.234 1.00 1.00 H new ATOM 0 HB2 SER A 8 32.160 -2.658 -7.408 1.00 1.00 H new ATOM 0 HB3 SER A 8 31.039 -1.437 -7.978 1.00 1.00 H new ATOM 0 HG SER A 8 33.136 -0.542 -7.485 1.00 1.00 H new ATOM 138 N ARG A 9 32.075 -1.797 -3.948 1.00 1.00 N ATOM 139 CA ARG A 9 32.879 -2.271 -2.816 1.00 1.00 C ATOM 140 C ARG A 9 32.291 -1.785 -1.498 1.00 1.00 C ATOM 141 O ARG A 9 32.310 -0.591 -1.197 1.00 1.00 O ATOM 142 CB ARG A 9 34.315 -1.759 -2.952 1.00 1.00 C ATOM 143 CG ARG A 9 35.169 -2.330 -1.818 1.00 1.00 C ATOM 144 CD ARG A 9 36.629 -1.920 -2.024 1.00 1.00 C ATOM 145 NE ARG A 9 37.167 -2.556 -3.221 1.00 1.00 N ATOM 146 CZ ARG A 9 38.395 -2.282 -3.652 1.00 1.00 C ATOM 147 NH1 ARG A 9 39.142 -1.433 -3.000 1.00 1.00 N ATOM 148 NH2 ARG A 9 38.853 -2.861 -4.729 1.00 1.00 N ATOM 0 H ARG A 9 32.001 -0.782 -4.023 1.00 1.00 H new ATOM 0 HA ARG A 9 32.874 -3.361 -2.822 1.00 1.00 H new ATOM 0 HB2 ARG A 9 34.728 -2.054 -3.917 1.00 1.00 H new ATOM 0 HB3 ARG A 9 34.329 -0.670 -2.919 1.00 1.00 H new ATOM 0 HG2 ARG A 9 34.809 -1.963 -0.857 1.00 1.00 H new ATOM 0 HG3 ARG A 9 35.085 -3.417 -1.796 1.00 1.00 H new ATOM 0 HD2 ARG A 9 36.700 -0.836 -2.116 1.00 1.00 H new ATOM 0 HD3 ARG A 9 37.221 -2.206 -1.154 1.00 1.00 H new ATOM 0 HE ARG A 9 36.592 -3.222 -3.736 1.00 1.00 H new ATOM 0 HH11 ARG A 9 38.784 -0.979 -2.159 1.00 1.00 H new ATOM 0 HH12 ARG A 9 40.084 -1.223 -3.331 1.00 1.00 H new ATOM 0 HH21 ARG A 9 38.269 -3.523 -5.240 1.00 1.00 H new ATOM 0 HH22 ARG A 9 39.795 -2.651 -5.060 1.00 1.00 H new ATOM 162 N CYS A 10 31.770 -2.724 -0.708 1.00 1.00 N ATOM 163 CA CYS A 10 31.175 -2.395 0.589 1.00 1.00 C ATOM 164 C CYS A 10 32.149 -2.724 1.714 1.00 1.00 C ATOM 165 O CYS A 10 32.624 -3.852 1.835 1.00 1.00 O ATOM 166 CB CYS A 10 29.875 -3.181 0.776 1.00 1.00 C ATOM 167 SG CYS A 10 28.586 -2.466 -0.279 1.00 1.00 S ATOM 0 H CYS A 10 31.747 -3.717 -0.942 1.00 1.00 H new ATOM 0 HA CYS A 10 30.956 -1.328 0.617 1.00 1.00 H new ATOM 0 HB2 CYS A 10 30.030 -4.229 0.520 1.00 1.00 H new ATOM 0 HB3 CYS A 10 29.565 -3.150 1.820 1.00 1.00 H new ATOM 172 N LEU A 11 32.438 -1.720 2.530 1.00 1.00 N ATOM 173 CA LEU A 11 33.364 -1.881 3.645 1.00 1.00 C ATOM 174 C LEU A 11 32.695 -2.674 4.766 1.00 1.00 C ATOM 175 O LEU A 11 31.567 -3.144 4.614 1.00 1.00 O ATOM 176 CB LEU A 11 33.805 -0.499 4.151 1.00 1.00 C ATOM 177 CG LEU A 11 34.853 0.093 3.201 1.00 1.00 C ATOM 178 CD1 LEU A 11 34.225 0.354 1.827 1.00 1.00 C ATOM 179 CD2 LEU A 11 35.375 1.411 3.780 1.00 1.00 C ATOM 0 H LEU A 11 32.044 -0.783 2.441 1.00 1.00 H new ATOM 0 HA LEU A 11 34.244 -2.430 3.311 1.00 1.00 H new ATOM 0 HB2 LEU A 11 32.944 0.166 4.217 1.00 1.00 H new ATOM 0 HB3 LEU A 11 34.219 -0.585 5.156 1.00 1.00 H new ATOM 0 HG LEU A 11 35.676 -0.613 3.090 1.00 1.00 H new ATOM 0 HD11 LEU A 11 34.976 0.774 1.158 1.00 1.00 H new ATOM 0 HD12 LEU A 11 33.854 -0.583 1.413 1.00 1.00 H new ATOM 0 HD13 LEU A 11 33.398 1.057 1.932 1.00 1.00 H new ATOM 0 HD21 LEU A 11 36.120 1.834 3.107 1.00 1.00 H new ATOM 0 HD22 LEU A 11 34.548 2.112 3.892 1.00 1.00 H new ATOM 0 HD23 LEU A 11 35.829 1.226 4.754 1.00 1.00 H new ATOM 191 N ARG A 12 33.396 -2.836 5.885 1.00 1.00 N ATOM 192 CA ARG A 12 32.858 -3.597 7.014 1.00 1.00 C ATOM 193 C ARG A 12 31.614 -2.930 7.605 1.00 1.00 C ATOM 194 O ARG A 12 30.662 -3.609 7.984 1.00 1.00 O ATOM 195 CB ARG A 12 33.922 -3.730 8.107 1.00 1.00 C ATOM 196 CG ARG A 12 35.018 -4.689 7.640 1.00 1.00 C ATOM 197 CD ARG A 12 36.103 -4.784 8.714 1.00 1.00 C ATOM 198 NE ARG A 12 37.163 -5.689 8.280 1.00 1.00 N ATOM 199 CZ ARG A 12 38.233 -5.914 9.037 1.00 1.00 C ATOM 200 NH1 ARG A 12 38.351 -5.320 10.193 1.00 1.00 N ATOM 201 NH2 ARG A 12 39.163 -6.730 8.625 1.00 1.00 N ATOM 0 H ARG A 12 34.330 -2.455 6.036 1.00 1.00 H new ATOM 0 HA ARG A 12 32.575 -4.582 6.641 1.00 1.00 H new ATOM 0 HB2 ARG A 12 34.351 -2.754 8.332 1.00 1.00 H new ATOM 0 HB3 ARG A 12 33.469 -4.099 9.027 1.00 1.00 H new ATOM 0 HG2 ARG A 12 34.595 -5.675 7.446 1.00 1.00 H new ATOM 0 HG3 ARG A 12 35.449 -4.337 6.703 1.00 1.00 H new ATOM 0 HD2 ARG A 12 36.517 -3.795 8.912 1.00 1.00 H new ATOM 0 HD3 ARG A 12 35.670 -5.141 9.648 1.00 1.00 H new ATOM 0 HE ARG A 12 37.081 -6.158 7.378 1.00 1.00 H new ATOM 0 HH11 ARG A 12 37.623 -4.683 10.516 1.00 1.00 H new ATOM 0 HH12 ARG A 12 39.172 -5.493 10.774 1.00 1.00 H new ATOM 0 HH21 ARG A 12 39.070 -7.196 7.722 1.00 1.00 H new ATOM 0 HH22 ARG A 12 39.984 -6.903 9.205 1.00 1.00 H new ATOM 215 N ARG A 13 31.627 -1.599 7.680 1.00 1.00 N ATOM 216 CA ARG A 13 30.498 -0.849 8.230 1.00 1.00 C ATOM 217 C ARG A 13 29.220 -1.139 7.443 1.00 1.00 C ATOM 218 O ARG A 13 28.135 -1.196 8.021 1.00 1.00 O ATOM 219 CB ARG A 13 30.805 0.652 8.208 1.00 1.00 C ATOM 220 CG ARG A 13 29.661 1.411 8.886 1.00 1.00 C ATOM 221 CD ARG A 13 29.961 2.911 8.874 1.00 1.00 C ATOM 222 NE ARG A 13 28.882 3.648 9.520 1.00 1.00 N ATOM 223 CZ ARG A 13 28.877 3.850 10.835 1.00 1.00 C ATOM 224 NH1 ARG A 13 29.844 3.372 11.571 1.00 1.00 N ATOM 225 NH2 ARG A 13 27.905 4.522 11.390 1.00 1.00 N ATOM 0 H ARG A 13 32.406 -1.019 7.367 1.00 1.00 H new ATOM 0 HA ARG A 13 30.343 -1.165 9.262 1.00 1.00 H new ATOM 0 HB2 ARG A 13 31.745 0.851 8.724 1.00 1.00 H new ATOM 0 HB3 ARG A 13 30.926 0.995 7.181 1.00 1.00 H new ATOM 0 HG2 ARG A 13 28.723 1.214 8.368 1.00 1.00 H new ATOM 0 HG3 ARG A 13 29.538 1.063 9.912 1.00 1.00 H new ATOM 0 HD2 ARG A 13 30.902 3.105 9.389 1.00 1.00 H new ATOM 0 HD3 ARG A 13 30.083 3.256 7.847 1.00 1.00 H new ATOM 0 HE ARG A 13 28.117 4.015 8.954 1.00 1.00 H new ATOM 0 HH11 ARG A 13 30.602 2.845 11.138 1.00 1.00 H new ATOM 0 HH12 ARG A 13 29.841 3.526 12.579 1.00 1.00 H new ATOM 0 HH21 ARG A 13 27.148 4.893 10.815 1.00 1.00 H new ATOM 0 HH22 ARG A 13 27.902 4.676 12.398 1.00 1.00 H new ATOM 239 N GLU A 14 29.348 -1.317 6.122 1.00 1.00 N ATOM 240 CA GLU A 14 28.192 -1.600 5.270 1.00 1.00 C ATOM 241 C GLU A 14 28.158 -3.079 4.892 1.00 1.00 C ATOM 242 O GLU A 14 28.983 -3.545 4.106 1.00 1.00 O ATOM 243 CB GLU A 14 28.275 -0.753 3.999 1.00 1.00 C ATOM 244 CG GLU A 14 28.131 0.734 4.347 1.00 1.00 C ATOM 245 CD GLU A 14 29.467 1.297 4.825 1.00 1.00 C ATOM 246 OE1 GLU A 14 30.403 0.524 4.952 1.00 1.00 O ATOM 247 OE2 GLU A 14 29.535 2.494 5.054 1.00 1.00 O ATOM 0 H GLU A 14 30.237 -1.270 5.624 1.00 1.00 H new ATOM 0 HA GLU A 14 27.283 -1.355 5.819 1.00 1.00 H new ATOM 0 HB2 GLU A 14 29.227 -0.927 3.498 1.00 1.00 H new ATOM 0 HB3 GLU A 14 27.490 -1.049 3.303 1.00 1.00 H new ATOM 0 HG2 GLU A 14 27.787 1.287 3.473 1.00 1.00 H new ATOM 0 HG3 GLU A 14 27.376 0.862 5.123 1.00 1.00 H new ATOM 254 N SER A 15 27.200 -3.811 5.458 1.00 1.00 N ATOM 255 CA SER A 15 27.059 -5.242 5.175 1.00 1.00 C ATOM 256 C SER A 15 26.348 -5.442 3.841 1.00 1.00 C ATOM 257 O SER A 15 25.437 -4.690 3.498 1.00 1.00 O ATOM 258 CB SER A 15 26.257 -5.917 6.290 1.00 1.00 C ATOM 259 OG SER A 15 27.088 -6.079 7.432 1.00 1.00 O ATOM 0 H SER A 15 26.511 -3.441 6.113 1.00 1.00 H new ATOM 0 HA SER A 15 28.051 -5.691 5.123 1.00 1.00 H new ATOM 0 HB2 SER A 15 25.385 -5.314 6.543 1.00 1.00 H new ATOM 0 HB3 SER A 15 25.888 -6.886 5.954 1.00 1.00 H new ATOM 0 HG SER A 15 26.578 -6.510 8.149 1.00 1.00 H new ATOM 265 N ASN A 16 26.768 -6.457 3.093 1.00 1.00 N ATOM 266 CA ASN A 16 26.165 -6.740 1.789 1.00 1.00 C ATOM 267 C ASN A 16 24.776 -7.349 1.946 1.00 1.00 C ATOM 268 O ASN A 16 24.624 -8.451 2.476 1.00 1.00 O ATOM 269 CB ASN A 16 27.059 -7.697 1.003 1.00 1.00 C ATOM 270 CG ASN A 16 26.510 -7.887 -0.407 1.00 1.00 C ATOM 271 OD1 ASN A 16 25.602 -8.692 -0.617 1.00 1.00 O ATOM 272 ND2 ASN A 16 27.008 -7.189 -1.391 1.00 1.00 N ATOM 0 H ASN A 16 27.517 -7.095 3.362 1.00 1.00 H new ATOM 0 HA ASN A 16 26.068 -5.799 1.248 1.00 1.00 H new ATOM 0 HB2 ASN A 16 28.074 -7.303 0.956 1.00 1.00 H new ATOM 0 HB3 ASN A 16 27.113 -8.659 1.513 1.00 1.00 H new ATOM 0 HD21 ASN A 16 26.645 -7.310 -2.337 1.00 1.00 H new ATOM 0 HD22 ASN A 16 27.760 -6.523 -1.214 1.00 1.00 H new ATOM 279 N SER A 17 23.760 -6.621 1.477 1.00 1.00 N ATOM 280 CA SER A 17 22.374 -7.087 1.565 1.00 1.00 C ATOM 281 C SER A 17 21.914 -7.682 0.236 1.00 1.00 C ATOM 282 O SER A 17 21.450 -8.822 0.189 1.00 1.00 O ATOM 283 CB SER A 17 21.458 -5.920 1.937 1.00 1.00 C ATOM 284 OG SER A 17 21.215 -5.127 0.781 1.00 1.00 O ATOM 0 H SER A 17 23.870 -5.709 1.034 1.00 1.00 H new ATOM 0 HA SER A 17 22.323 -7.859 2.332 1.00 1.00 H new ATOM 0 HB2 SER A 17 20.517 -6.295 2.339 1.00 1.00 H new ATOM 0 HB3 SER A 17 21.919 -5.315 2.717 1.00 1.00 H new ATOM 0 HG SER A 17 22.041 -4.671 0.518 1.00 1.00 H new ATOM 290 N GLY A 18 22.040 -6.909 -0.841 1.00 1.00 N ATOM 291 CA GLY A 18 21.623 -7.383 -2.160 1.00 1.00 C ATOM 292 C GLY A 18 22.400 -6.679 -3.271 1.00 1.00 C ATOM 293 O GLY A 18 23.544 -6.269 -3.075 1.00 1.00 O ATOM 0 H GLY A 18 22.422 -5.963 -0.828 1.00 1.00 H new ATOM 0 HA2 GLY A 18 21.780 -8.459 -2.229 1.00 1.00 H new ATOM 0 HA3 GLY A 18 20.555 -7.207 -2.292 1.00 1.00 H new ATOM 297 N SER A 19 21.772 -6.548 -4.442 1.00 1.00 N ATOM 298 CA SER A 19 22.414 -5.902 -5.592 1.00 1.00 C ATOM 299 C SER A 19 21.461 -4.931 -6.286 1.00 1.00 C ATOM 300 O SER A 19 20.248 -5.140 -6.309 1.00 1.00 O ATOM 301 CB SER A 19 22.870 -6.961 -6.594 1.00 1.00 C ATOM 302 OG SER A 19 23.531 -6.327 -7.681 1.00 1.00 O ATOM 0 H SER A 19 20.824 -6.879 -4.620 1.00 1.00 H new ATOM 0 HA SER A 19 23.273 -5.341 -5.224 1.00 1.00 H new ATOM 0 HB2 SER A 19 23.541 -7.671 -6.110 1.00 1.00 H new ATOM 0 HB3 SER A 19 22.013 -7.528 -6.956 1.00 1.00 H new ATOM 0 HG SER A 19 23.924 -5.482 -7.377 1.00 1.00 H new ATOM 308 N CYS A 20 22.032 -3.867 -6.859 1.00 1.00 N ATOM 309 CA CYS A 20 21.250 -2.851 -7.567 1.00 1.00 C ATOM 310 C CYS A 20 21.932 -2.506 -8.894 1.00 1.00 C ATOM 311 O CYS A 20 23.141 -2.695 -9.046 1.00 1.00 O ATOM 312 CB CYS A 20 21.130 -1.594 -6.682 1.00 1.00 C ATOM 313 SG CYS A 20 22.540 -1.495 -5.548 1.00 1.00 S ATOM 0 H CYS A 20 23.036 -3.687 -6.846 1.00 1.00 H new ATOM 0 HA CYS A 20 20.252 -3.235 -7.778 1.00 1.00 H new ATOM 0 HB2 CYS A 20 21.093 -0.702 -7.307 1.00 1.00 H new ATOM 0 HB3 CYS A 20 20.199 -1.626 -6.116 1.00 1.00 H new ATOM 318 N ASN A 21 21.150 -2.005 -9.855 1.00 1.00 N ATOM 319 CA ASN A 21 21.683 -1.643 -11.176 1.00 1.00 C ATOM 320 C ASN A 21 21.444 -0.166 -11.472 1.00 1.00 C ATOM 321 O ASN A 21 20.302 0.270 -11.622 1.00 1.00 O ATOM 322 CB ASN A 21 21.007 -2.494 -12.254 1.00 1.00 C ATOM 323 CG ASN A 21 19.489 -2.375 -12.144 1.00 1.00 C ATOM 324 OD1 ASN A 21 18.983 -1.735 -11.223 1.00 1.00 O ATOM 325 ND2 ASN A 21 18.726 -2.953 -13.034 1.00 1.00 N ATOM 0 H ASN A 21 20.149 -1.841 -9.746 1.00 1.00 H new ATOM 0 HA ASN A 21 22.757 -1.829 -11.177 1.00 1.00 H new ATOM 0 HB2 ASN A 21 21.334 -2.170 -13.242 1.00 1.00 H new ATOM 0 HB3 ASN A 21 21.306 -3.536 -12.146 1.00 1.00 H new ATOM 0 HD21 ASN A 21 17.711 -2.873 -12.965 1.00 1.00 H new ATOM 0 HD22 ASN A 21 19.145 -3.484 -13.798 1.00 1.00 H new ATOM 332 N ILE A 22 22.532 0.605 -11.561 1.00 1.00 N ATOM 333 CA ILE A 22 22.435 2.042 -11.842 1.00 1.00 C ATOM 334 C ILE A 22 23.391 2.409 -12.979 1.00 1.00 C ATOM 335 O ILE A 22 24.571 2.064 -12.949 1.00 1.00 O ATOM 336 CB ILE A 22 22.794 2.855 -10.583 1.00 1.00 C ATOM 337 CG1 ILE A 22 21.931 2.373 -9.397 1.00 1.00 C ATOM 338 CG2 ILE A 22 22.508 4.341 -10.848 1.00 1.00 C ATOM 339 CD1 ILE A 22 22.509 2.871 -8.054 1.00 1.00 C ATOM 0 H ILE A 22 23.485 0.261 -11.443 1.00 1.00 H new ATOM 0 HA ILE A 22 21.412 2.277 -12.136 1.00 1.00 H new ATOM 0 HB ILE A 22 23.849 2.718 -10.344 1.00 1.00 H new ATOM 0 HG12 ILE A 22 20.910 2.736 -9.514 1.00 1.00 H new ATOM 0 HG13 ILE A 22 21.884 1.284 -9.395 1.00 1.00 H new ATOM 0 HG21 ILE A 22 22.759 4.924 -9.962 1.00 1.00 H new ATOM 0 HG22 ILE A 22 23.110 4.683 -11.690 1.00 1.00 H new ATOM 0 HG23 ILE A 22 21.451 4.472 -11.081 1.00 1.00 H new ATOM 0 HD11 ILE A 22 21.883 2.518 -7.235 1.00 1.00 H new ATOM 0 HD12 ILE A 22 23.521 2.487 -7.929 1.00 1.00 H new ATOM 0 HD13 ILE A 22 22.532 3.961 -8.049 1.00 1.00 H new ATOM 351 N ASN A 23 22.867 3.110 -13.978 1.00 1.00 N ATOM 352 CA ASN A 23 23.667 3.527 -15.129 1.00 1.00 C ATOM 353 C ASN A 23 24.421 2.344 -15.735 1.00 1.00 C ATOM 354 O ASN A 23 25.515 2.508 -16.275 1.00 1.00 O ATOM 355 CB ASN A 23 24.669 4.606 -14.713 1.00 1.00 C ATOM 356 CG ASN A 23 23.945 5.914 -14.393 1.00 1.00 C ATOM 357 OD1 ASN A 23 24.204 6.524 -13.357 1.00 1.00 O ATOM 358 ND2 ASN A 23 23.044 6.382 -15.219 1.00 1.00 N ATOM 0 H ASN A 23 21.891 3.403 -14.016 1.00 1.00 H new ATOM 0 HA ASN A 23 22.986 3.928 -15.879 1.00 1.00 H new ATOM 0 HB2 ASN A 23 25.231 4.272 -13.841 1.00 1.00 H new ATOM 0 HB3 ASN A 23 25.390 4.769 -15.514 1.00 1.00 H new ATOM 0 HD21 ASN A 23 22.557 7.252 -15.003 1.00 1.00 H new ATOM 0 HD22 ASN A 23 22.829 5.877 -16.078 1.00 1.00 H new ATOM 365 N GLY A 24 23.826 1.160 -15.658 1.00 1.00 N ATOM 366 CA GLY A 24 24.446 -0.038 -16.222 1.00 1.00 C ATOM 367 C GLY A 24 25.479 -0.641 -15.271 1.00 1.00 C ATOM 368 O GLY A 24 25.737 -1.844 -15.310 1.00 1.00 O ATOM 0 H GLY A 24 22.921 1.001 -15.214 1.00 1.00 H new ATOM 0 HA2 GLY A 24 23.676 -0.778 -16.440 1.00 1.00 H new ATOM 0 HA3 GLY A 24 24.925 0.211 -17.169 1.00 1.00 H new ATOM 372 N ARG A 25 26.067 0.193 -14.417 1.00 1.00 N ATOM 373 CA ARG A 25 27.068 -0.292 -13.469 1.00 1.00 C ATOM 374 C ARG A 25 26.405 -1.161 -12.413 1.00 1.00 C ATOM 375 O ARG A 25 25.326 -0.835 -11.918 1.00 1.00 O ATOM 376 CB ARG A 25 27.782 0.882 -12.790 1.00 1.00 C ATOM 377 CG ARG A 25 28.740 1.538 -13.788 1.00 1.00 C ATOM 378 CD ARG A 25 29.478 2.689 -13.108 1.00 1.00 C ATOM 379 NE ARG A 25 28.549 3.769 -12.790 1.00 1.00 N ATOM 380 CZ ARG A 25 28.079 4.573 -13.739 1.00 1.00 C ATOM 381 NH1 ARG A 25 28.450 4.406 -14.978 1.00 1.00 N ATOM 382 NH2 ARG A 25 27.247 5.529 -13.429 1.00 1.00 N ATOM 0 H ARG A 25 25.872 1.193 -14.361 1.00 1.00 H new ATOM 0 HA ARG A 25 27.803 -0.882 -14.017 1.00 1.00 H new ATOM 0 HB2 ARG A 25 27.053 1.611 -12.436 1.00 1.00 H new ATOM 0 HB3 ARG A 25 28.332 0.532 -11.917 1.00 1.00 H new ATOM 0 HG2 ARG A 25 29.454 0.803 -14.159 1.00 1.00 H new ATOM 0 HG3 ARG A 25 28.186 1.907 -14.651 1.00 1.00 H new ATOM 0 HD2 ARG A 25 29.959 2.334 -12.197 1.00 1.00 H new ATOM 0 HD3 ARG A 25 30.268 3.060 -13.761 1.00 1.00 H new ATOM 0 HE ARG A 25 28.255 3.909 -11.823 1.00 1.00 H new ATOM 0 HH11 ARG A 25 29.101 3.659 -15.219 1.00 1.00 H new ATOM 0 HH12 ARG A 25 28.089 5.023 -15.706 1.00 1.00 H new ATOM 0 HH21 ARG A 25 26.958 5.659 -12.460 1.00 1.00 H new ATOM 0 HH22 ARG A 25 26.886 6.146 -14.156 1.00 1.00 H new ATOM 396 N ILE A 26 27.051 -2.270 -12.071 1.00 1.00 N ATOM 397 CA ILE A 26 26.507 -3.173 -11.065 1.00 1.00 C ATOM 398 C ILE A 26 27.006 -2.766 -9.691 1.00 1.00 C ATOM 399 O ILE A 26 28.203 -2.829 -9.411 1.00 1.00 O ATOM 400 CB ILE A 26 26.939 -4.612 -11.363 1.00 1.00 C ATOM 401 CG1 ILE A 26 26.582 -4.976 -12.814 1.00 1.00 C ATOM 402 CG2 ILE A 26 26.235 -5.573 -10.401 1.00 1.00 C ATOM 403 CD1 ILE A 26 25.089 -4.720 -13.089 1.00 1.00 C ATOM 0 H ILE A 26 27.942 -2.563 -12.471 1.00 1.00 H new ATOM 0 HA ILE A 26 25.419 -3.116 -11.088 1.00 1.00 H new ATOM 0 HB ILE A 26 28.018 -4.695 -11.229 1.00 1.00 H new ATOM 0 HG12 ILE A 26 27.189 -4.387 -13.502 1.00 1.00 H new ATOM 0 HG13 ILE A 26 26.816 -6.024 -12.999 1.00 1.00 H new ATOM 0 HG21 ILE A 26 26.545 -6.596 -10.616 1.00 1.00 H new ATOM 0 HG22 ILE A 26 26.502 -5.321 -9.375 1.00 1.00 H new ATOM 0 HG23 ILE A 26 25.156 -5.487 -10.526 1.00 1.00 H new ATOM 0 HD11 ILE A 26 24.859 -4.984 -14.121 1.00 1.00 H new ATOM 0 HD12 ILE A 26 24.485 -5.328 -12.415 1.00 1.00 H new ATOM 0 HD13 ILE A 26 24.864 -3.666 -12.926 1.00 1.00 H new ATOM 415 N PHE A 27 26.078 -2.342 -8.834 1.00 1.00 N ATOM 416 CA PHE A 27 26.424 -1.914 -7.480 1.00 1.00 C ATOM 417 C PHE A 27 25.817 -2.860 -6.458 1.00 1.00 C ATOM 418 O PHE A 27 24.761 -3.446 -6.688 1.00 1.00 O ATOM 419 CB PHE A 27 25.920 -0.496 -7.225 1.00 1.00 C ATOM 420 CG PHE A 27 26.670 0.488 -8.100 1.00 1.00 C ATOM 421 CD1 PHE A 27 28.047 0.658 -7.937 1.00 1.00 C ATOM 422 CD2 PHE A 27 25.991 1.229 -9.065 1.00 1.00 C ATOM 423 CE1 PHE A 27 28.746 1.566 -8.740 1.00 1.00 C ATOM 424 CE2 PHE A 27 26.685 2.137 -9.873 1.00 1.00 C ATOM 425 CZ PHE A 27 28.064 2.306 -9.709 1.00 1.00 C ATOM 0 H PHE A 27 25.083 -2.286 -9.053 1.00 1.00 H new ATOM 0 HA PHE A 27 27.510 -1.929 -7.383 1.00 1.00 H new ATOM 0 HB2 PHE A 27 24.852 -0.439 -7.433 1.00 1.00 H new ATOM 0 HB3 PHE A 27 26.055 -0.237 -6.175 1.00 1.00 H new ATOM 0 HD1 PHE A 27 28.574 0.086 -7.188 1.00 1.00 H new ATOM 0 HD2 PHE A 27 24.926 1.102 -9.190 1.00 1.00 H new ATOM 0 HE1 PHE A 27 29.811 1.694 -8.611 1.00 1.00 H new ATOM 0 HE2 PHE A 27 26.156 2.707 -10.623 1.00 1.00 H new ATOM 0 HZ PHE A 27 28.601 3.008 -10.331 1.00 1.00 H new ATOM 435 N SER A 28 26.501 -3.012 -5.326 1.00 1.00 N ATOM 436 CA SER A 28 26.033 -3.892 -4.264 1.00 1.00 C ATOM 437 C SER A 28 25.185 -3.119 -3.262 1.00 1.00 C ATOM 438 O SER A 28 25.625 -2.103 -2.722 1.00 1.00 O ATOM 439 CB SER A 28 27.230 -4.511 -3.545 1.00 1.00 C ATOM 440 OG SER A 28 28.133 -5.037 -4.507 1.00 1.00 O ATOM 0 H SER A 28 27.380 -2.536 -5.123 1.00 1.00 H new ATOM 0 HA SER A 28 25.423 -4.678 -4.708 1.00 1.00 H new ATOM 0 HB2 SER A 28 27.729 -3.760 -2.933 1.00 1.00 H new ATOM 0 HB3 SER A 28 26.896 -5.301 -2.872 1.00 1.00 H new ATOM 0 HG SER A 28 28.904 -5.434 -4.050 1.00 1.00 H new ATOM 446 N LEU A 29 23.978 -3.611 -3.002 1.00 1.00 N ATOM 447 CA LEU A 29 23.101 -2.956 -2.042 1.00 1.00 C ATOM 448 C LEU A 29 23.520 -3.372 -0.639 1.00 1.00 C ATOM 449 O LEU A 29 23.314 -4.517 -0.234 1.00 1.00 O ATOM 450 CB LEU A 29 21.641 -3.362 -2.295 1.00 1.00 C ATOM 451 CG LEU A 29 20.710 -2.696 -1.267 1.00 1.00 C ATOM 452 CD1 LEU A 29 20.841 -1.164 -1.332 1.00 1.00 C ATOM 453 CD2 LEU A 29 19.264 -3.096 -1.579 1.00 1.00 C ATOM 0 H LEU A 29 23.590 -4.449 -3.436 1.00 1.00 H new ATOM 0 HA LEU A 29 23.181 -1.874 -2.149 1.00 1.00 H new ATOM 0 HB2 LEU A 29 21.346 -3.071 -3.303 1.00 1.00 H new ATOM 0 HB3 LEU A 29 21.543 -4.446 -2.234 1.00 1.00 H new ATOM 0 HG LEU A 29 20.987 -3.026 -0.266 1.00 1.00 H new ATOM 0 HD11 LEU A 29 20.175 -0.710 -0.598 1.00 1.00 H new ATOM 0 HD12 LEU A 29 21.870 -0.877 -1.115 1.00 1.00 H new ATOM 0 HD13 LEU A 29 20.571 -0.818 -2.330 1.00 1.00 H new ATOM 0 HD21 LEU A 29 18.594 -2.630 -0.857 1.00 1.00 H new ATOM 0 HD22 LEU A 29 19.003 -2.763 -2.584 1.00 1.00 H new ATOM 0 HD23 LEU A 29 19.165 -4.180 -1.519 1.00 1.00 H new ATOM 465 N CYS A 30 24.142 -2.445 0.090 1.00 1.00 N ATOM 466 CA CYS A 30 24.619 -2.733 1.444 1.00 1.00 C ATOM 467 C CYS A 30 23.930 -1.839 2.479 1.00 1.00 C ATOM 468 O CYS A 30 23.608 -0.683 2.209 1.00 1.00 O ATOM 469 CB CYS A 30 26.124 -2.553 1.488 1.00 1.00 C ATOM 470 SG CYS A 30 26.906 -3.500 0.149 1.00 1.00 S ATOM 0 H CYS A 30 24.327 -1.495 -0.231 1.00 1.00 H new ATOM 0 HA CYS A 30 24.370 -3.764 1.696 1.00 1.00 H new ATOM 0 HB2 CYS A 30 26.375 -1.497 1.391 1.00 1.00 H new ATOM 0 HB3 CYS A 30 26.510 -2.885 2.452 1.00 1.00 H new ATOM 475 N CYS A 31 23.722 -2.397 3.674 1.00 1.00 N ATOM 476 CA CYS A 31 23.073 -1.671 4.771 1.00 1.00 C ATOM 477 C CYS A 31 23.914 -1.763 6.039 1.00 1.00 C ATOM 478 O CYS A 31 24.981 -2.380 6.046 1.00 1.00 O ATOM 479 CB CYS A 31 21.684 -2.259 5.037 1.00 1.00 C ATOM 480 SG CYS A 31 20.664 -2.104 3.549 1.00 1.00 S ATOM 0 H CYS A 31 23.994 -3.352 3.908 1.00 1.00 H new ATOM 0 HA CYS A 31 22.976 -0.624 4.484 1.00 1.00 H new ATOM 0 HB2 CYS A 31 21.770 -3.307 5.323 1.00 1.00 H new ATOM 0 HB3 CYS A 31 21.211 -1.739 5.870 1.00 1.00 H new ATOM 485 N ARG A 32 23.427 -1.144 7.115 1.00 1.00 N ATOM 486 CA ARG A 32 24.132 -1.154 8.399 1.00 1.00 C ATOM 487 C ARG A 32 23.188 -1.572 9.523 1.00 1.00 C ATOM 488 O ARG A 32 23.515 -2.510 10.228 1.00 1.00 O ATOM 489 CB ARG A 32 24.697 0.240 8.693 1.00 1.00 C ATOM 490 CG ARG A 32 25.506 0.212 9.994 1.00 1.00 C ATOM 491 CD ARG A 32 26.131 1.587 10.238 1.00 1.00 C ATOM 492 NE ARG A 32 25.087 2.589 10.429 1.00 1.00 N ATOM 493 CZ ARG A 32 24.529 2.778 11.620 1.00 1.00 C ATOM 494 NH1 ARG A 32 24.917 2.067 12.644 1.00 1.00 N ATOM 495 NH2 ARG A 32 23.594 3.677 11.768 1.00 1.00 N ATOM 496 OXT ARG A 32 22.147 -0.947 9.656 1.00 1.00 O ATOM 0 H ARG A 32 22.547 -0.629 7.124 1.00 1.00 H new ATOM 0 HA ARG A 32 24.950 -1.872 8.341 1.00 1.00 H new ATOM 0 HB2 ARG A 32 25.330 0.567 7.868 1.00 1.00 H new ATOM 0 HB3 ARG A 32 23.884 0.961 8.776 1.00 1.00 H new ATOM 0 HG2 ARG A 32 24.861 -0.059 10.830 1.00 1.00 H new ATOM 0 HG3 ARG A 32 26.285 -0.548 9.933 1.00 1.00 H new ATOM 0 HD2 ARG A 32 26.775 1.551 11.116 1.00 1.00 H new ATOM 0 HD3 ARG A 32 26.760 1.864 9.392 1.00 1.00 H new ATOM 0 HE ARG A 32 24.781 3.153 9.636 1.00 1.00 H new ATOM 0 HH11 ARG A 32 25.649 1.366 12.530 1.00 1.00 H new ATOM 0 HH12 ARG A 32 24.488 2.213 13.558 1.00 1.00 H new ATOM 0 HH21 ARG A 32 23.292 4.235 10.969 1.00 1.00 H new ATOM 0 HH22 ARG A 32 23.166 3.822 12.682 1.00 1.00 H new TER 510 ARG A 32