USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 245 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 ALA N :NH3+ -164:sc= 0.94 (180deg=0.759) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ -165:sc= 0 (180deg=-0.102) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 20.633 14.298 19.858 1.00 0.00 N ATOM 2 CA ALA A 1 20.220 15.144 20.988 1.00 0.00 C ATOM 3 C ALA A 1 20.890 16.512 20.900 1.00 0.00 C ATOM 4 O ALA A 1 22.006 16.636 20.392 1.00 0.00 O ATOM 5 CB ALA A 1 20.486 14.454 22.328 1.00 0.00 C ATOM 0 H1 ALA A 1 19.983 13.491 19.773 1.00 0.00 H new ATOM 0 H2 ALA A 1 20.610 14.856 18.980 1.00 0.00 H new ATOM 0 H3 ALA A 1 21.599 13.948 20.021 1.00 0.00 H new ATOM 0 HA ALA A 1 19.143 15.300 20.928 1.00 0.00 H new ATOM 0 HB1 ALA A 1 20.170 15.106 23.142 1.00 0.00 H new ATOM 0 HB2 ALA A 1 19.927 13.519 22.373 1.00 0.00 H new ATOM 0 HB3 ALA A 1 21.551 14.244 22.424 1.00 0.00 H new ATOM 13 N PHE A 2 20.194 17.556 21.345 1.00 0.00 N ATOM 14 CA PHE A 2 20.627 18.953 21.207 1.00 0.00 C ATOM 15 C PHE A 2 21.679 19.368 22.253 1.00 0.00 C ATOM 16 O PHE A 2 21.703 18.841 23.365 1.00 0.00 O ATOM 17 CB PHE A 2 19.382 19.846 21.284 1.00 0.00 C ATOM 18 CG PHE A 2 18.351 19.524 20.221 1.00 0.00 C ATOM 19 CD1 PHE A 2 18.480 20.056 18.922 1.00 0.00 C ATOM 20 CD2 PHE A 2 17.299 18.636 20.507 1.00 0.00 C ATOM 21 CE1 PHE A 2 17.559 19.702 17.920 1.00 0.00 C ATOM 22 CE2 PHE A 2 16.388 18.274 19.499 1.00 0.00 C ATOM 23 CZ PHE A 2 16.510 18.812 18.209 1.00 0.00 C ATOM 0 H PHE A 2 19.297 17.458 21.821 1.00 0.00 H new ATOM 0 HA PHE A 2 21.123 19.069 20.243 1.00 0.00 H new ATOM 0 HB2 PHE A 2 18.926 19.739 22.268 1.00 0.00 H new ATOM 0 HB3 PHE A 2 19.684 20.889 21.185 1.00 0.00 H new ATOM 0 HD1 PHE A 2 19.288 20.737 18.696 1.00 0.00 H new ATOM 0 HD2 PHE A 2 17.191 18.231 21.502 1.00 0.00 H new ATOM 0 HE1 PHE A 2 17.658 20.115 16.927 1.00 0.00 H new ATOM 0 HE2 PHE A 2 15.591 17.579 19.719 1.00 0.00 H new ATOM 0 HZ PHE A 2 15.800 18.543 17.441 1.00 0.00 H new ATOM 33 N CYS A 3 22.546 20.325 21.910 1.00 0.00 N ATOM 34 CA CYS A 3 23.450 20.979 22.865 1.00 0.00 C ATOM 35 C CYS A 3 22.801 22.210 23.542 1.00 0.00 C ATOM 36 O CYS A 3 21.807 22.752 23.044 1.00 0.00 O ATOM 37 CB CYS A 3 24.755 21.361 22.146 1.00 0.00 C ATOM 38 SG CYS A 3 24.621 22.758 21.014 1.00 0.00 S ATOM 0 H CYS A 3 22.642 20.671 20.955 1.00 0.00 H new ATOM 0 HA CYS A 3 23.670 20.274 23.667 1.00 0.00 H new ATOM 0 HB2 CYS A 3 25.511 21.592 22.896 1.00 0.00 H new ATOM 0 HB3 CYS A 3 25.112 20.495 21.589 1.00 0.00 H new ATOM 43 N ASN A 4 23.377 22.700 24.643 1.00 0.00 N ATOM 44 CA ASN A 4 22.922 23.906 25.363 1.00 0.00 C ATOM 45 C ASN A 4 23.452 25.220 24.740 1.00 0.00 C ATOM 46 O ASN A 4 24.049 26.046 25.438 1.00 0.00 O ATOM 47 CB ASN A 4 23.282 23.799 26.859 1.00 0.00 C ATOM 48 CG ASN A 4 22.803 22.526 27.524 1.00 0.00 C ATOM 49 OD1 ASN A 4 21.622 22.209 27.535 1.00 0.00 O ATOM 50 ND2 ASN A 4 23.700 21.777 28.116 1.00 0.00 N ATOM 0 H ASN A 4 24.192 22.263 25.073 1.00 0.00 H new ATOM 0 HA ASN A 4 21.837 23.952 25.265 1.00 0.00 H new ATOM 0 HB2 ASN A 4 24.365 23.866 26.966 1.00 0.00 H new ATOM 0 HB3 ASN A 4 22.856 24.653 27.386 1.00 0.00 H new ATOM 0 HD21 ASN A 4 23.416 20.921 28.592 1.00 0.00 H new ATOM 0 HD22 ASN A 4 24.683 22.050 28.101 1.00 0.00 H new ATOM 57 N LEU A 5 23.285 25.428 23.426 1.00 0.00 N ATOM 58 CA LEU A 5 23.921 26.542 22.700 1.00 0.00 C ATOM 59 C LEU A 5 23.597 27.924 23.304 1.00 0.00 C ATOM 60 O LEU A 5 24.492 28.762 23.422 1.00 0.00 O ATOM 61 CB LEU A 5 23.553 26.445 21.199 1.00 0.00 C ATOM 62 CG LEU A 5 24.296 27.360 20.193 1.00 0.00 C ATOM 63 CD1 LEU A 5 23.759 28.791 20.124 1.00 0.00 C ATOM 64 CD2 LEU A 5 25.808 27.421 20.420 1.00 0.00 C ATOM 0 H LEU A 5 22.706 24.831 22.835 1.00 0.00 H new ATOM 0 HA LEU A 5 25.002 26.447 22.805 1.00 0.00 H new ATOM 0 HB2 LEU A 5 23.710 25.413 20.886 1.00 0.00 H new ATOM 0 HB3 LEU A 5 22.486 26.648 21.106 1.00 0.00 H new ATOM 0 HG LEU A 5 24.096 26.872 19.239 1.00 0.00 H new ATOM 0 HD11 LEU A 5 24.336 29.361 19.396 1.00 0.00 H new ATOM 0 HD12 LEU A 5 22.712 28.772 19.823 1.00 0.00 H new ATOM 0 HD13 LEU A 5 23.846 29.260 21.104 1.00 0.00 H new ATOM 0 HD21 LEU A 5 26.261 28.080 19.679 1.00 0.00 H new ATOM 0 HD22 LEU A 5 26.011 27.805 21.420 1.00 0.00 H new ATOM 0 HD23 LEU A 5 26.231 26.421 20.323 1.00 0.00 H new ATOM 76 N ARG A 6 22.358 28.143 23.766 1.00 0.00 N ATOM 77 CA ARG A 6 21.905 29.420 24.348 1.00 0.00 C ATOM 78 C ARG A 6 22.616 29.765 25.664 1.00 0.00 C ATOM 79 O ARG A 6 22.825 30.948 25.935 1.00 0.00 O ATOM 80 CB ARG A 6 20.373 29.378 24.507 1.00 0.00 C ATOM 81 CG ARG A 6 19.740 30.754 24.772 1.00 0.00 C ATOM 82 CD ARG A 6 18.208 30.655 24.795 1.00 0.00 C ATOM 83 NE ARG A 6 17.714 29.897 25.960 1.00 0.00 N ATOM 84 CZ ARG A 6 16.492 29.913 26.457 1.00 0.00 C ATOM 85 NH1 ARG A 6 15.506 30.534 25.878 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 16.245 29.294 27.569 1.00 0.00 N ATOM 0 H ARG A 6 21.630 27.429 23.747 1.00 0.00 H new ATOM 0 HA ARG A 6 22.175 30.226 23.666 1.00 0.00 H new ATOM 0 HB2 ARG A 6 19.935 28.954 23.603 1.00 0.00 H new ATOM 0 HB3 ARG A 6 20.120 28.708 25.328 1.00 0.00 H new ATOM 0 HG2 ARG A 6 20.098 31.146 25.724 1.00 0.00 H new ATOM 0 HG3 ARG A 6 20.052 31.457 24.000 1.00 0.00 H new ATOM 0 HD2 ARG A 6 17.781 31.658 24.809 1.00 0.00 H new ATOM 0 HD3 ARG A 6 17.863 30.175 23.879 1.00 0.00 H new ATOM 0 HE ARG A 6 18.390 29.296 26.432 1.00 0.00 H new ATOM 0 HH11 ARG A 6 15.662 31.035 25.003 1.00 0.00 H new ATOM 0 HH12 ARG A 6 14.577 30.520 26.299 1.00 0.00 H new ATOM 0 HH21 ARG A 6 16.993 28.799 28.054 1.00 0.00 H new ATOM 0 HH22 ARG A 6 15.302 29.302 27.959 1.00 0.00 H new ATOM 100 N ARG A 7 23.040 28.759 26.444 1.00 0.00 N ATOM 101 CA ARG A 7 23.931 28.915 27.607 1.00 0.00 C ATOM 102 C ARG A 7 25.388 29.057 27.164 1.00 0.00 C ATOM 103 O ARG A 7 26.106 29.919 27.657 1.00 0.00 O ATOM 104 CB ARG A 7 23.770 27.703 28.542 1.00 0.00 C ATOM 105 CG ARG A 7 24.417 27.908 29.926 1.00 0.00 C ATOM 106 CD ARG A 7 24.553 26.583 30.690 1.00 0.00 C ATOM 107 NE ARG A 7 23.277 25.843 30.753 1.00 0.00 N ATOM 108 CZ ARG A 7 23.105 24.540 30.635 1.00 0.00 C ATOM 109 NH1 ARG A 7 24.106 23.715 30.654 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 21.908 24.060 30.493 1.00 0.00 N ATOM 0 H ARG A 7 22.767 27.790 26.281 1.00 0.00 H new ATOM 0 HA ARG A 7 23.655 29.824 28.142 1.00 0.00 H new ATOM 0 HB2 ARG A 7 22.708 27.493 28.673 1.00 0.00 H new ATOM 0 HB3 ARG A 7 24.212 26.827 28.068 1.00 0.00 H new ATOM 0 HG2 ARG A 7 25.401 28.361 29.804 1.00 0.00 H new ATOM 0 HG3 ARG A 7 23.815 28.605 30.510 1.00 0.00 H new ATOM 0 HD2 ARG A 7 25.308 25.962 30.207 1.00 0.00 H new ATOM 0 HD3 ARG A 7 24.905 26.783 31.702 1.00 0.00 H new ATOM 0 HE ARG A 7 22.436 26.400 30.904 1.00 0.00 H new ATOM 0 HH11 ARG A 7 25.057 24.069 30.762 1.00 0.00 H new ATOM 0 HH12 ARG A 7 23.943 22.713 30.561 1.00 0.00 H new ATOM 0 HH21 ARG A 7 21.105 24.689 30.473 1.00 0.00 H new ATOM 0 HH22 ARG A 7 21.770 23.054 30.401 1.00 0.00 H new ATOM 124 N CYS A 8 25.825 28.237 26.213 1.00 0.00 N ATOM 125 CA CYS A 8 27.208 28.183 25.734 1.00 0.00 C ATOM 126 C CYS A 8 27.671 29.515 25.131 1.00 0.00 C ATOM 127 O CYS A 8 28.755 29.993 25.463 1.00 0.00 O ATOM 128 CB CYS A 8 27.283 27.025 24.729 1.00 0.00 C ATOM 129 SG CYS A 8 28.933 26.545 24.177 1.00 0.00 S ATOM 0 H CYS A 8 25.213 27.573 25.740 1.00 0.00 H new ATOM 0 HA CYS A 8 27.892 28.009 26.565 1.00 0.00 H new ATOM 0 HB2 CYS A 8 26.806 26.153 25.176 1.00 0.00 H new ATOM 0 HB3 CYS A 8 26.695 27.295 23.852 1.00 0.00 H new ATOM 134 N GLU A 9 26.831 30.182 24.332 1.00 0.00 N ATOM 135 CA GLU A 9 27.177 31.479 23.742 1.00 0.00 C ATOM 136 C GLU A 9 27.434 32.570 24.800 1.00 0.00 C ATOM 137 O GLU A 9 28.278 33.434 24.554 1.00 0.00 O ATOM 138 CB GLU A 9 26.125 31.904 22.697 1.00 0.00 C ATOM 139 CG GLU A 9 24.761 32.324 23.269 1.00 0.00 C ATOM 140 CD GLU A 9 23.744 32.720 22.185 1.00 0.00 C ATOM 141 OE1 GLU A 9 24.141 33.197 21.093 1.00 0.00 O ATOM 142 OE2 GLU A 9 22.516 32.602 22.435 1.00 0.00 O1- ATOM 0 H GLU A 9 25.903 29.843 24.079 1.00 0.00 H new ATOM 0 HA GLU A 9 28.127 31.354 23.222 1.00 0.00 H new ATOM 0 HB2 GLU A 9 26.528 32.734 22.117 1.00 0.00 H new ATOM 0 HB3 GLU A 9 25.971 31.077 22.004 1.00 0.00 H new ATOM 0 HG2 GLU A 9 24.353 31.503 23.858 1.00 0.00 H new ATOM 0 HG3 GLU A 9 24.903 33.164 23.949 1.00 0.00 H new ATOM 149 N LEU A 10 26.779 32.519 25.975 1.00 0.00 N ATOM 150 CA LEU A 10 26.958 33.482 27.081 1.00 0.00 C ATOM 151 C LEU A 10 27.980 33.028 28.144 1.00 0.00 C ATOM 152 O LEU A 10 28.653 33.860 28.756 1.00 0.00 O ATOM 153 CB LEU A 10 25.582 33.889 27.662 1.00 0.00 C ATOM 154 CG LEU A 10 24.655 32.815 28.276 1.00 0.00 C ATOM 155 CD1 LEU A 10 25.077 32.314 29.659 1.00 0.00 C ATOM 156 CD2 LEU A 10 23.252 33.396 28.466 1.00 0.00 C ATOM 0 H LEU A 10 26.096 31.792 26.188 1.00 0.00 H new ATOM 0 HA LEU A 10 27.415 34.380 26.666 1.00 0.00 H new ATOM 0 HB2 LEU A 10 25.764 34.639 28.432 1.00 0.00 H new ATOM 0 HB3 LEU A 10 25.025 34.380 26.864 1.00 0.00 H new ATOM 0 HG LEU A 10 24.701 31.983 27.573 1.00 0.00 H new ATOM 0 HD11 LEU A 10 24.367 31.564 30.007 1.00 0.00 H new ATOM 0 HD12 LEU A 10 26.071 31.871 29.598 1.00 0.00 H new ATOM 0 HD13 LEU A 10 25.094 33.149 30.359 1.00 0.00 H new ATOM 0 HD21 LEU A 10 22.600 32.638 28.899 1.00 0.00 H new ATOM 0 HD22 LEU A 10 23.302 34.256 29.134 1.00 0.00 H new ATOM 0 HD23 LEU A 10 22.854 33.709 27.501 1.00 0.00 H new ATOM 168 N SER A 11 28.158 31.716 28.313 1.00 0.00 N ATOM 169 CA SER A 11 29.104 31.090 29.248 1.00 0.00 C ATOM 170 C SER A 11 30.530 31.230 28.726 1.00 0.00 C ATOM 171 O SER A 11 31.394 31.778 29.407 1.00 0.00 O ATOM 172 CB SER A 11 28.725 29.615 29.440 1.00 0.00 C ATOM 173 OG SER A 11 29.746 28.882 30.085 1.00 0.00 O ATOM 0 H SER A 11 27.625 31.028 27.780 1.00 0.00 H new ATOM 0 HA SER A 11 29.053 31.592 30.214 1.00 0.00 H new ATOM 0 HB2 SER A 11 27.808 29.550 30.026 1.00 0.00 H new ATOM 0 HB3 SER A 11 28.515 29.166 28.469 1.00 0.00 H new ATOM 0 HG SER A 11 29.463 27.949 30.189 1.00 0.00 H new ATOM 179 N CYS A 12 30.763 30.876 27.460 1.00 0.00 N ATOM 180 CA CYS A 12 32.062 31.091 26.831 1.00 0.00 C ATOM 181 C CYS A 12 32.393 32.589 26.740 1.00 0.00 C ATOM 182 O CYS A 12 33.551 32.975 26.914 1.00 0.00 O ATOM 183 CB CYS A 12 32.071 30.416 25.459 1.00 0.00 C ATOM 184 SG CYS A 12 31.714 28.638 25.502 1.00 0.00 S ATOM 0 H CYS A 12 30.068 30.440 26.854 1.00 0.00 H new ATOM 0 HA CYS A 12 32.843 30.641 27.444 1.00 0.00 H new ATOM 0 HB2 CYS A 12 31.337 30.907 24.820 1.00 0.00 H new ATOM 0 HB3 CYS A 12 33.047 30.568 24.998 1.00 0.00 H new ATOM 189 N ARG A 13 31.371 33.448 26.597 1.00 0.00 N ATOM 190 CA ARG A 13 31.549 34.908 26.641 1.00 0.00 C ATOM 191 C ARG A 13 32.059 35.378 28.005 1.00 0.00 C ATOM 192 O ARG A 13 32.955 36.220 28.046 1.00 0.00 O ATOM 193 CB ARG A 13 30.263 35.629 26.195 1.00 0.00 C ATOM 194 CG ARG A 13 30.356 37.154 26.391 1.00 0.00 C ATOM 195 CD ARG A 13 29.332 37.958 25.582 1.00 0.00 C ATOM 196 NE ARG A 13 27.927 37.577 25.825 1.00 0.00 N ATOM 197 CZ ARG A 13 27.132 37.985 26.797 1.00 0.00 C ATOM 198 NH1 ARG A 13 27.560 38.663 27.823 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 25.861 37.710 26.753 1.00 0.00 N ATOM 0 H ARG A 13 30.406 33.153 26.449 1.00 0.00 H new ATOM 0 HA ARG A 13 32.327 35.179 25.927 1.00 0.00 H new ATOM 0 HB2 ARG A 13 30.071 35.410 25.145 1.00 0.00 H new ATOM 0 HB3 ARG A 13 29.416 35.242 26.761 1.00 0.00 H new ATOM 0 HG2 ARG A 13 30.225 37.381 27.449 1.00 0.00 H new ATOM 0 HG3 ARG A 13 31.358 37.483 26.116 1.00 0.00 H new ATOM 0 HD2 ARG A 13 29.454 39.016 25.814 1.00 0.00 H new ATOM 0 HD3 ARG A 13 29.550 37.837 24.521 1.00 0.00 H new ATOM 0 HE ARG A 13 27.521 36.918 25.161 1.00 0.00 H new ATOM 0 HH11 ARG A 13 28.549 38.901 27.901 1.00 0.00 H new ATOM 0 HH12 ARG A 13 26.906 38.956 28.549 1.00 0.00 H new ATOM 0 HH21 ARG A 13 25.481 37.180 25.969 1.00 0.00 H new ATOM 0 HH22 ARG A 13 25.245 38.024 27.503 1.00 0.00 H new ATOM 213 N SER A 14 31.581 34.787 29.103 1.00 0.00 N ATOM 214 CA SER A 14 32.090 35.070 30.452 1.00 0.00 C ATOM 215 C SER A 14 33.581 34.715 30.609 1.00 0.00 C ATOM 216 O SER A 14 34.321 35.423 31.302 1.00 0.00 O ATOM 217 CB SER A 14 31.243 34.332 31.497 1.00 0.00 C ATOM 218 OG SER A 14 31.709 34.571 32.811 1.00 0.00 O ATOM 0 H SER A 14 30.829 34.098 29.084 1.00 0.00 H new ATOM 0 HA SER A 14 32.008 36.145 30.613 1.00 0.00 H new ATOM 0 HB2 SER A 14 30.204 34.652 31.415 1.00 0.00 H new ATOM 0 HB3 SER A 14 31.264 33.262 31.292 1.00 0.00 H new ATOM 0 HG SER A 14 31.146 34.087 33.451 1.00 0.00 H new ATOM 224 N LEU A 15 34.055 33.672 29.915 1.00 0.00 N ATOM 225 CA LEU A 15 35.469 33.277 29.888 1.00 0.00 C ATOM 226 C LEU A 15 36.334 34.168 28.977 1.00 0.00 C ATOM 227 O LEU A 15 37.544 34.257 29.200 1.00 0.00 O ATOM 228 CB LEU A 15 35.599 31.811 29.432 1.00 0.00 C ATOM 229 CG LEU A 15 34.804 30.779 30.254 1.00 0.00 C ATOM 230 CD1 LEU A 15 34.997 29.404 29.625 1.00 0.00 C ATOM 231 CD2 LEU A 15 35.268 30.717 31.710 1.00 0.00 C ATOM 0 H LEU A 15 33.458 33.070 29.348 1.00 0.00 H new ATOM 0 HA LEU A 15 35.840 33.399 30.906 1.00 0.00 H new ATOM 0 HB2 LEU A 15 35.278 31.744 28.392 1.00 0.00 H new ATOM 0 HB3 LEU A 15 36.653 31.534 29.459 1.00 0.00 H new ATOM 0 HG LEU A 15 33.757 31.081 30.248 1.00 0.00 H new ATOM 0 HD11 LEU A 15 34.440 28.661 30.196 1.00 0.00 H new ATOM 0 HD12 LEU A 15 34.633 29.420 28.598 1.00 0.00 H new ATOM 0 HD13 LEU A 15 36.056 29.147 29.631 1.00 0.00 H new ATOM 0 HD21 LEU A 15 34.678 29.976 32.249 1.00 0.00 H new ATOM 0 HD22 LEU A 15 36.321 30.438 31.745 1.00 0.00 H new ATOM 0 HD23 LEU A 15 35.136 31.694 32.176 1.00 0.00 H new ATOM 243 N GLY A 16 35.733 34.815 27.971 1.00 0.00 N ATOM 244 CA GLY A 16 36.424 35.578 26.918 1.00 0.00 C ATOM 245 C GLY A 16 36.621 34.820 25.592 1.00 0.00 C ATOM 246 O GLY A 16 37.546 35.129 24.839 1.00 0.00 O ATOM 0 H GLY A 16 34.719 34.824 27.862 1.00 0.00 H new ATOM 0 HA2 GLY A 16 35.859 36.488 26.719 1.00 0.00 H new ATOM 0 HA3 GLY A 16 37.400 35.885 27.293 1.00 0.00 H new ATOM 250 N LEU A 17 35.787 33.808 25.322 1.00 0.00 N ATOM 251 CA LEU A 17 35.831 32.923 24.149 1.00 0.00 C ATOM 252 C LEU A 17 34.499 32.940 23.382 1.00 0.00 C ATOM 253 O LEU A 17 33.465 33.343 23.919 1.00 0.00 O ATOM 254 CB LEU A 17 36.165 31.484 24.606 1.00 0.00 C ATOM 255 CG LEU A 17 37.505 31.313 25.342 1.00 0.00 C ATOM 256 CD1 LEU A 17 37.750 29.869 25.766 1.00 0.00 C ATOM 257 CD2 LEU A 17 38.717 31.758 24.518 1.00 0.00 C ATOM 0 H LEU A 17 35.020 33.571 25.951 1.00 0.00 H new ATOM 0 HA LEU A 17 36.605 33.284 23.472 1.00 0.00 H new ATOM 0 HB2 LEU A 17 35.365 31.135 25.259 1.00 0.00 H new ATOM 0 HB3 LEU A 17 36.167 30.835 23.730 1.00 0.00 H new ATOM 0 HG LEU A 17 37.409 31.958 26.215 1.00 0.00 H new ATOM 0 HD11 LEU A 17 38.708 29.799 26.281 1.00 0.00 H new ATOM 0 HD12 LEU A 17 36.953 29.546 26.436 1.00 0.00 H new ATOM 0 HD13 LEU A 17 37.765 29.228 24.884 1.00 0.00 H new ATOM 0 HD21 LEU A 17 39.627 31.609 25.099 1.00 0.00 H new ATOM 0 HD22 LEU A 17 38.771 31.169 23.603 1.00 0.00 H new ATOM 0 HD23 LEU A 17 38.617 32.813 24.265 1.00 0.00 H new ATOM 269 N LEU A 18 34.501 32.487 22.128 1.00 0.00 N ATOM 270 CA LEU A 18 33.265 32.229 21.375 1.00 0.00 C ATOM 271 C LEU A 18 32.671 30.878 21.808 1.00 0.00 C ATOM 272 O LEU A 18 33.415 29.931 22.065 1.00 0.00 O ATOM 273 CB LEU A 18 33.543 32.257 19.862 1.00 0.00 C ATOM 274 CG LEU A 18 33.956 33.633 19.304 1.00 0.00 C ATOM 275 CD1 LEU A 18 34.324 33.490 17.827 1.00 0.00 C ATOM 276 CD2 LEU A 18 32.821 34.657 19.408 1.00 0.00 C ATOM 0 H LEU A 18 35.353 32.288 21.604 1.00 0.00 H new ATOM 0 HA LEU A 18 32.538 33.012 21.592 1.00 0.00 H new ATOM 0 HB2 LEU A 18 34.332 31.539 19.639 1.00 0.00 H new ATOM 0 HB3 LEU A 18 32.649 31.922 19.337 1.00 0.00 H new ATOM 0 HG LEU A 18 34.802 33.983 19.895 1.00 0.00 H new ATOM 0 HD11 LEU A 18 34.617 34.462 17.429 1.00 0.00 H new ATOM 0 HD12 LEU A 18 35.154 32.791 17.725 1.00 0.00 H new ATOM 0 HD13 LEU A 18 33.464 33.115 17.272 1.00 0.00 H new ATOM 0 HD21 LEU A 18 33.155 35.613 19.004 1.00 0.00 H new ATOM 0 HD22 LEU A 18 31.960 34.304 18.841 1.00 0.00 H new ATOM 0 HD23 LEU A 18 32.540 34.784 20.454 1.00 0.00 H new ATOM 288 N GLY A 19 31.342 30.792 21.890 1.00 0.00 N ATOM 289 CA GLY A 19 30.613 29.557 22.201 1.00 0.00 C ATOM 290 C GLY A 19 30.090 28.849 20.949 1.00 0.00 C ATOM 291 O GLY A 19 29.353 29.453 20.166 1.00 0.00 O ATOM 0 H GLY A 19 30.729 31.593 21.740 1.00 0.00 H new ATOM 0 HA2 GLY A 19 31.269 28.881 22.749 1.00 0.00 H new ATOM 0 HA3 GLY A 19 29.775 29.790 22.858 1.00 0.00 H new ATOM 295 N LYS A 20 30.462 27.578 20.781 1.00 0.00 N ATOM 296 CA LYS A 20 30.120 26.655 19.679 1.00 0.00 C ATOM 297 C LYS A 20 29.651 25.306 20.245 1.00 0.00 C ATOM 298 O LYS A 20 29.816 25.042 21.432 1.00 0.00 O ATOM 299 CB LYS A 20 31.379 26.442 18.803 1.00 0.00 C ATOM 300 CG LYS A 20 31.403 27.202 17.469 1.00 0.00 C ATOM 301 CD LYS A 20 31.341 28.726 17.622 1.00 0.00 C ATOM 302 CE LYS A 20 31.774 29.445 16.342 1.00 0.00 C ATOM 303 NZ LYS A 20 30.890 29.150 15.191 1.00 0.00 N1+ ATOM 0 H LYS A 20 31.062 27.122 21.468 1.00 0.00 H new ATOM 0 HA LYS A 20 29.314 27.081 19.081 1.00 0.00 H new ATOM 0 HB2 LYS A 20 32.255 26.735 19.382 1.00 0.00 H new ATOM 0 HB3 LYS A 20 31.477 25.377 18.594 1.00 0.00 H new ATOM 0 HG2 LYS A 20 32.311 26.938 16.928 1.00 0.00 H new ATOM 0 HG3 LYS A 20 30.561 26.873 16.859 1.00 0.00 H new ATOM 0 HD2 LYS A 20 30.325 29.024 17.880 1.00 0.00 H new ATOM 0 HD3 LYS A 20 31.983 29.035 18.447 1.00 0.00 H new ATOM 0 HE2 LYS A 20 31.784 30.520 16.520 1.00 0.00 H new ATOM 0 HE3 LYS A 20 32.795 29.153 16.094 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 31.230 29.662 14.352 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 30.899 28.128 14.999 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 29.920 29.452 15.412 1.00 0.00 H new ATOM 317 N CYS A 21 29.126 24.420 19.399 1.00 0.00 N ATOM 318 CA CYS A 21 28.870 23.021 19.749 1.00 0.00 C ATOM 319 C CYS A 21 29.626 22.069 18.814 1.00 0.00 C ATOM 320 O CYS A 21 29.548 22.199 17.593 1.00 0.00 O ATOM 321 CB CYS A 21 27.367 22.741 19.759 1.00 0.00 C ATOM 322 SG CYS A 21 26.469 23.603 21.073 1.00 0.00 S ATOM 0 H CYS A 21 28.863 24.655 18.442 1.00 0.00 H new ATOM 0 HA CYS A 21 29.247 22.840 20.756 1.00 0.00 H new ATOM 0 HB2 CYS A 21 26.947 23.030 18.796 1.00 0.00 H new ATOM 0 HB3 CYS A 21 27.208 21.668 19.867 1.00 0.00 H new ATOM 327 N ILE A 22 30.348 21.097 19.381 1.00 0.00 N ATOM 328 CA ILE A 22 31.089 20.059 18.624 1.00 0.00 C ATOM 329 C ILE A 22 30.177 18.914 18.132 1.00 0.00 C ATOM 330 O ILE A 22 30.528 18.147 17.230 1.00 0.00 O ATOM 331 CB ILE A 22 32.258 19.544 19.500 1.00 0.00 C ATOM 332 CG1 ILE A 22 33.256 18.703 18.672 1.00 0.00 C ATOM 333 CG2 ILE A 22 31.767 18.763 20.736 1.00 0.00 C ATOM 334 CD1 ILE A 22 34.588 18.441 19.386 1.00 0.00 C ATOM 0 H ILE A 22 30.441 21.000 20.392 1.00 0.00 H new ATOM 0 HA ILE A 22 31.491 20.508 17.716 1.00 0.00 H new ATOM 0 HB ILE A 22 32.783 20.426 19.868 1.00 0.00 H new ATOM 0 HG12 ILE A 22 32.793 17.748 18.424 1.00 0.00 H new ATOM 0 HG13 ILE A 22 33.454 19.215 17.730 1.00 0.00 H new ATOM 0 HG21 ILE A 22 32.625 18.424 21.317 1.00 0.00 H new ATOM 0 HG22 ILE A 22 31.145 19.412 21.353 1.00 0.00 H new ATOM 0 HG23 ILE A 22 31.183 17.901 20.413 1.00 0.00 H new ATOM 0 HD11 ILE A 22 35.235 17.845 18.742 1.00 0.00 H new ATOM 0 HD12 ILE A 22 35.074 19.391 19.610 1.00 0.00 H new ATOM 0 HD13 ILE A 22 34.403 17.901 20.314 1.00 0.00 H new ATOM 346 N GLY A 23 29.006 18.805 18.756 1.00 0.00 N ATOM 347 CA GLY A 23 28.047 17.709 18.648 1.00 0.00 C ATOM 348 C GLY A 23 27.660 17.263 20.056 1.00 0.00 C ATOM 349 O GLY A 23 28.490 16.720 20.786 1.00 0.00 O ATOM 0 H GLY A 23 28.680 19.531 19.394 1.00 0.00 H new ATOM 0 HA2 GLY A 23 27.164 18.032 18.097 1.00 0.00 H new ATOM 0 HA3 GLY A 23 28.483 16.878 18.094 1.00 0.00 H new ATOM 353 N GLU A 24 26.423 17.565 20.459 1.00 0.00 N ATOM 354 CA GLU A 24 25.825 17.320 21.787 1.00 0.00 C ATOM 355 C GLU A 24 26.479 18.077 22.974 1.00 0.00 C ATOM 356 O GLU A 24 25.799 18.370 23.958 1.00 0.00 O ATOM 357 CB GLU A 24 25.684 15.801 22.049 1.00 0.00 C ATOM 358 CG GLU A 24 25.064 15.039 20.856 1.00 0.00 C ATOM 359 CD GLU A 24 24.280 13.774 21.231 1.00 0.00 C ATOM 360 OE1 GLU A 24 24.601 13.112 22.245 1.00 0.00 O ATOM 361 OE2 GLU A 24 23.321 13.414 20.493 1.00 0.00 O1- ATOM 0 H GLU A 24 25.762 18.018 19.828 1.00 0.00 H new ATOM 0 HA GLU A 24 24.830 17.764 21.740 1.00 0.00 H new ATOM 0 HB2 GLU A 24 26.666 15.383 22.269 1.00 0.00 H new ATOM 0 HB3 GLU A 24 25.066 15.646 22.933 1.00 0.00 H new ATOM 0 HG2 GLU A 24 24.398 15.715 20.319 1.00 0.00 H new ATOM 0 HG3 GLU A 24 25.862 14.763 20.167 1.00 0.00 H new ATOM 368 N GLU A 25 27.751 18.471 22.881 1.00 0.00 N ATOM 369 CA GLU A 25 28.504 19.246 23.890 1.00 0.00 C ATOM 370 C GLU A 25 28.868 20.672 23.438 1.00 0.00 C ATOM 371 O GLU A 25 29.084 20.939 22.250 1.00 0.00 O ATOM 372 CB GLU A 25 29.783 18.484 24.290 1.00 0.00 C ATOM 373 CG GLU A 25 29.616 17.703 25.600 1.00 0.00 C ATOM 374 CD GLU A 25 29.565 18.591 26.854 1.00 0.00 C ATOM 375 OE1 GLU A 25 29.449 18.027 27.969 1.00 0.00 O ATOM 376 OE2 GLU A 25 29.634 19.839 26.758 1.00 0.00 O1- ATOM 0 H GLU A 25 28.319 18.251 22.063 1.00 0.00 H new ATOM 0 HA GLU A 25 27.839 19.356 24.746 1.00 0.00 H new ATOM 0 HB2 GLU A 25 30.056 17.794 23.492 1.00 0.00 H new ATOM 0 HB3 GLU A 25 30.606 19.191 24.395 1.00 0.00 H new ATOM 0 HG2 GLU A 25 28.700 17.115 25.546 1.00 0.00 H new ATOM 0 HG3 GLU A 25 30.442 16.999 25.699 1.00 0.00 H new ATOM 383 N CYS A 26 28.982 21.565 24.424 1.00 0.00 N ATOM 384 CA CYS A 26 29.448 22.946 24.288 1.00 0.00 C ATOM 385 C CYS A 26 30.982 23.020 24.181 1.00 0.00 C ATOM 386 O CYS A 26 31.704 22.256 24.830 1.00 0.00 O ATOM 387 CB CYS A 26 28.936 23.752 25.496 1.00 0.00 C ATOM 388 SG CYS A 26 29.634 25.417 25.722 1.00 0.00 S ATOM 0 H CYS A 26 28.739 21.332 25.387 1.00 0.00 H new ATOM 0 HA CYS A 26 29.053 23.371 23.365 1.00 0.00 H new ATOM 0 HB2 CYS A 26 27.854 23.846 25.408 1.00 0.00 H new ATOM 0 HB3 CYS A 26 29.134 23.175 26.399 1.00 0.00 H new ATOM 393 N LYS A 27 31.472 23.985 23.399 1.00 0.00 N ATOM 394 CA LYS A 27 32.886 24.289 23.156 1.00 0.00 C ATOM 395 C LYS A 27 33.126 25.799 23.241 1.00 0.00 C ATOM 396 O LYS A 27 32.544 26.571 22.482 1.00 0.00 O ATOM 397 CB LYS A 27 33.299 23.728 21.778 1.00 0.00 C ATOM 398 CG LYS A 27 34.461 22.728 21.813 1.00 0.00 C ATOM 399 CD LYS A 27 34.108 21.401 22.513 1.00 0.00 C ATOM 400 CE LYS A 27 34.673 21.280 23.933 1.00 0.00 C ATOM 401 NZ LYS A 27 36.150 21.169 23.915 1.00 0.00 N1+ ATOM 0 H LYS A 27 30.854 24.614 22.886 1.00 0.00 H new ATOM 0 HA LYS A 27 33.501 23.815 23.921 1.00 0.00 H new ATOM 0 HB2 LYS A 27 32.434 23.243 21.325 1.00 0.00 H new ATOM 0 HB3 LYS A 27 33.574 24.560 21.130 1.00 0.00 H new ATOM 0 HG2 LYS A 27 34.780 22.518 20.792 1.00 0.00 H new ATOM 0 HG3 LYS A 27 35.308 23.185 22.324 1.00 0.00 H new ATOM 0 HD2 LYS A 27 33.023 21.300 22.554 1.00 0.00 H new ATOM 0 HD3 LYS A 27 34.483 20.573 21.911 1.00 0.00 H new ATOM 0 HE2 LYS A 27 34.378 22.150 24.520 1.00 0.00 H new ATOM 0 HE3 LYS A 27 34.246 20.405 24.424 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 36.485 20.838 24.842 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 36.438 20.491 23.181 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 36.566 22.100 23.709 1.00 0.00 H new ATOM 415 N CYS A 28 34.015 26.203 24.139 1.00 0.00 N ATOM 416 CA CYS A 28 34.550 27.556 24.258 1.00 0.00 C ATOM 417 C CYS A 28 35.877 27.623 23.496 1.00 0.00 C ATOM 418 O CYS A 28 36.805 26.868 23.792 1.00 0.00 O ATOM 419 CB CYS A 28 34.678 27.926 25.737 1.00 0.00 C ATOM 420 SG CYS A 28 33.144 27.820 26.701 1.00 0.00 S ATOM 0 H CYS A 28 34.402 25.568 24.837 1.00 0.00 H new ATOM 0 HA CYS A 28 33.880 28.292 23.813 1.00 0.00 H new ATOM 0 HB2 CYS A 28 35.421 27.273 26.195 1.00 0.00 H new ATOM 0 HB3 CYS A 28 35.062 28.944 25.808 1.00 0.00 H new ATOM 425 N VAL A 29 35.976 28.518 22.514 1.00 0.00 N ATOM 426 CA VAL A 29 37.071 28.532 21.523 1.00 0.00 C ATOM 427 C VAL A 29 37.596 29.946 21.212 1.00 0.00 C ATOM 428 O VAL A 29 36.842 30.918 21.315 1.00 0.00 O ATOM 429 CB VAL A 29 36.645 27.801 20.231 1.00 0.00 C ATOM 430 CG1 VAL A 29 36.522 26.289 20.458 1.00 0.00 C ATOM 431 CG2 VAL A 29 35.313 28.300 19.657 1.00 0.00 C ATOM 0 H VAL A 29 35.295 29.265 22.376 1.00 0.00 H new ATOM 0 HA VAL A 29 37.905 27.995 21.976 1.00 0.00 H new ATOM 0 HB VAL A 29 37.436 28.021 19.514 1.00 0.00 H new ATOM 0 HG11 VAL A 29 36.221 25.805 19.529 1.00 0.00 H new ATOM 0 HG12 VAL A 29 37.484 25.890 20.780 1.00 0.00 H new ATOM 0 HG13 VAL A 29 35.774 26.096 21.227 1.00 0.00 H new ATOM 0 HG21 VAL A 29 35.076 27.743 18.751 1.00 0.00 H new ATOM 0 HG22 VAL A 29 34.522 28.151 20.392 1.00 0.00 H new ATOM 0 HG23 VAL A 29 35.394 29.361 19.420 1.00 0.00 H new ATOM 441 N PRO A 30 38.896 30.094 20.884 1.00 0.00 N ATOM 442 CA PRO A 30 39.528 31.391 20.632 1.00 0.00 C ATOM 443 C PRO A 30 39.139 31.974 19.263 1.00 0.00 C ATOM 444 O PRO A 30 38.538 31.299 18.421 1.00 0.00 O ATOM 445 CB PRO A 30 41.034 31.118 20.728 1.00 0.00 C ATOM 446 CG PRO A 30 41.157 29.687 20.212 1.00 0.00 C ATOM 447 CD PRO A 30 39.878 29.025 20.721 1.00 0.00 C ATOM 0 HA PRO A 30 39.201 32.142 21.351 1.00 0.00 H new ATOM 0 HB2 PRO A 30 41.610 31.817 20.121 1.00 0.00 H new ATOM 0 HB3 PRO A 30 41.397 31.210 21.752 1.00 0.00 H new ATOM 0 HG2 PRO A 30 41.222 29.655 19.124 1.00 0.00 H new ATOM 0 HG3 PRO A 30 42.048 29.194 20.600 1.00 0.00 H new ATOM 0 HD2 PRO A 30 39.522 28.275 20.015 1.00 0.00 H new ATOM 0 HD3 PRO A 30 40.056 28.513 21.667 1.00 0.00 H new ATOM 455 N TYR A 31 39.499 33.236 19.029 1.00 0.00 N ATOM 456 CA TYR A 31 39.322 33.890 17.730 1.00 0.00 C ATOM 457 C TYR A 31 40.346 33.385 16.697 1.00 0.00 C ATOM 458 O TYR A 31 41.459 32.963 17.041 1.00 0.00 O ATOM 459 CB TYR A 31 39.362 35.418 17.893 1.00 0.00 C ATOM 460 CG TYR A 31 38.171 35.979 18.656 1.00 0.00 C ATOM 461 CD1 TYR A 31 38.154 35.971 20.065 1.00 0.00 C ATOM 462 CD2 TYR A 31 37.056 36.474 17.959 1.00 0.00 C ATOM 463 CE1 TYR A 31 37.026 36.431 20.764 1.00 0.00 C ATOM 464 CE2 TYR A 31 35.931 36.957 18.659 1.00 0.00 C ATOM 465 CZ TYR A 31 35.909 36.928 20.067 1.00 0.00 C ATOM 466 OH TYR A 31 34.826 37.369 20.759 1.00 0.00 O ATOM 0 H TYR A 31 39.923 33.836 19.736 1.00 0.00 H new ATOM 0 HA TYR A 31 38.339 33.624 17.341 1.00 0.00 H new ATOM 0 HB2 TYR A 31 40.279 35.696 18.412 1.00 0.00 H new ATOM 0 HB3 TYR A 31 39.401 35.880 16.906 1.00 0.00 H new ATOM 0 HD1 TYR A 31 39.013 35.609 20.610 1.00 0.00 H new ATOM 0 HD2 TYR A 31 37.060 36.485 16.879 1.00 0.00 H new ATOM 0 HE1 TYR A 31 37.016 36.403 21.844 1.00 0.00 H new ATOM 0 HE2 TYR A 31 35.085 37.350 18.115 1.00 0.00 H new ATOM 0 HH TYR A 31 34.141 37.681 20.131 1.00 0.00 H new ATOM 476 N ASN A 32 39.947 33.440 15.424 1.00 0.00 N ATOM 477 CA ASN A 32 40.736 33.066 14.243 1.00 0.00 C ATOM 478 C ASN A 32 41.182 34.315 13.477 1.00 0.00 C ATOM 479 O ASN A 32 42.408 34.568 13.424 1.00 0.00 O ATOM 480 CB ASN A 32 39.905 32.098 13.364 1.00 0.00 C ATOM 481 CG ASN A 32 39.247 30.928 14.077 1.00 0.00 C ATOM 482 OD1 ASN A 32 39.804 30.292 14.966 1.00 0.00 O ATOM 483 ND2 ASN A 32 38.027 30.614 13.709 1.00 0.00 N ATOM 484 OXT ASN A 32 40.306 35.012 12.920 1.00 0.00 O1- ATOM 0 H ASN A 32 39.013 33.764 15.173 1.00 0.00 H new ATOM 0 HA ASN A 32 41.645 32.548 14.549 1.00 0.00 H new ATOM 0 HB2 ASN A 32 39.126 32.674 12.865 1.00 0.00 H new ATOM 0 HB3 ASN A 32 40.556 31.700 12.586 1.00 0.00 H new ATOM 0 HD21 ASN A 32 37.541 29.840 14.162 1.00 0.00 H new ATOM 0 HD22 ASN A 32 37.565 31.144 12.970 1.00 0.00 H new TER 491 ASN A 32