USER MOD reduce.3.24.130724 H: found=0, std=0, add=232, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 232 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+ -126:sc= 0.808 (180deg=-0.00694) 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 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 15.353 27.774 17.021 1.00 0.00 N ATOM 2 CA ALA A 1 15.214 27.949 18.479 1.00 0.00 C ATOM 3 C ALA A 1 16.590 27.953 19.136 1.00 0.00 C ATOM 4 O ALA A 1 17.457 27.171 18.749 1.00 0.00 O ATOM 5 CB ALA A 1 14.322 26.870 19.110 1.00 0.00 C ATOM 0 H1 ALA A 1 14.854 28.543 16.530 1.00 0.00 H new ATOM 0 H2 ALA A 1 16.360 27.795 16.763 1.00 0.00 H new ATOM 0 H3 ALA A 1 14.943 26.860 16.740 1.00 0.00 H new ATOM 0 HA ALA A 1 14.727 28.909 18.651 1.00 0.00 H new ATOM 0 HB1 ALA A 1 14.249 27.040 20.184 1.00 0.00 H new ATOM 0 HB2 ALA A 1 13.327 26.916 18.667 1.00 0.00 H new ATOM 0 HB3 ALA A 1 14.756 25.887 18.927 1.00 0.00 H new ATOM 13 N PHE A 2 16.812 28.825 20.121 1.00 0.00 N ATOM 14 CA PHE A 2 18.120 28.992 20.774 1.00 0.00 C ATOM 15 C PHE A 2 18.439 27.842 21.752 1.00 0.00 C ATOM 16 O PHE A 2 17.540 27.288 22.398 1.00 0.00 O ATOM 17 CB PHE A 2 18.196 30.376 21.434 1.00 0.00 C ATOM 18 CG PHE A 2 17.965 31.515 20.456 1.00 0.00 C ATOM 19 CD1 PHE A 2 16.863 32.377 20.600 1.00 0.00 C ATOM 20 CD2 PHE A 2 18.833 31.687 19.359 1.00 0.00 C ATOM 21 CE1 PHE A 2 16.628 33.394 19.657 1.00 0.00 C ATOM 22 CE2 PHE A 2 18.591 32.694 18.411 1.00 0.00 C ATOM 23 CZ PHE A 2 17.488 33.551 18.557 1.00 0.00 C ATOM 0 H PHE A 2 16.089 29.440 20.493 1.00 0.00 H new ATOM 0 HA PHE A 2 18.898 28.940 20.012 1.00 0.00 H new ATOM 0 HB2 PHE A 2 17.455 30.433 22.231 1.00 0.00 H new ATOM 0 HB3 PHE A 2 19.174 30.497 21.899 1.00 0.00 H new ATOM 0 HD1 PHE A 2 16.194 32.257 21.439 1.00 0.00 H new ATOM 0 HD2 PHE A 2 19.690 31.040 19.247 1.00 0.00 H new ATOM 0 HE1 PHE A 2 15.784 34.056 19.779 1.00 0.00 H new ATOM 0 HE2 PHE A 2 19.255 32.810 17.567 1.00 0.00 H new ATOM 0 HZ PHE A 2 17.302 34.326 17.828 1.00 0.00 H new ATOM 33 N CYS A 3 19.718 27.473 21.861 1.00 0.00 N ATOM 34 CA CYS A 3 20.177 26.285 22.594 1.00 0.00 C ATOM 35 C CYS A 3 20.165 26.449 24.131 1.00 0.00 C ATOM 36 O CYS A 3 20.680 27.431 24.673 1.00 0.00 O ATOM 37 CB CYS A 3 21.565 25.889 22.063 1.00 0.00 C ATOM 38 SG CYS A 3 22.811 27.208 22.106 1.00 0.00 S ATOM 0 H CYS A 3 20.480 28.000 21.435 1.00 0.00 H new ATOM 0 HA CYS A 3 19.464 25.481 22.410 1.00 0.00 H new ATOM 0 HB2 CYS A 3 21.932 25.044 22.646 1.00 0.00 H new ATOM 0 HB3 CYS A 3 21.459 25.544 21.034 1.00 0.00 H new ATOM 43 N ASN A 4 19.623 25.458 24.853 1.00 0.00 N ATOM 44 CA ASN A 4 19.725 25.340 26.315 1.00 0.00 C ATOM 45 C ASN A 4 21.145 24.877 26.699 1.00 0.00 C ATOM 46 O ASN A 4 21.382 23.703 26.984 1.00 0.00 O ATOM 47 CB ASN A 4 18.641 24.382 26.863 1.00 0.00 C ATOM 48 CG ASN A 4 17.304 25.039 27.159 1.00 0.00 C ATOM 49 OD1 ASN A 4 16.946 25.269 28.305 1.00 0.00 O ATOM 50 ND2 ASN A 4 16.520 25.344 26.156 1.00 0.00 N ATOM 0 H ASN A 4 19.090 24.700 24.428 1.00 0.00 H new ATOM 0 HA ASN A 4 19.550 26.315 26.769 1.00 0.00 H new ATOM 0 HB2 ASN A 4 18.485 23.581 26.141 1.00 0.00 H new ATOM 0 HB3 ASN A 4 19.013 23.919 27.777 1.00 0.00 H new ATOM 0 HD21 ASN A 4 15.611 25.773 26.331 1.00 0.00 H new ATOM 0 HD22 ASN A 4 16.818 25.153 25.199 1.00 0.00 H new ATOM 57 N LEU A 5 22.105 25.806 26.692 1.00 0.00 N ATOM 58 CA LEU A 5 23.533 25.525 26.862 1.00 0.00 C ATOM 59 C LEU A 5 23.865 24.728 28.140 1.00 0.00 C ATOM 60 O LEU A 5 24.755 23.883 28.105 1.00 0.00 O ATOM 61 CB LEU A 5 24.277 26.873 26.795 1.00 0.00 C ATOM 62 CG LEU A 5 25.807 26.782 26.930 1.00 0.00 C ATOM 63 CD1 LEU A 5 26.451 26.005 25.780 1.00 0.00 C ATOM 64 CD2 LEU A 5 26.408 28.188 26.945 1.00 0.00 C ATOM 0 H LEU A 5 21.906 26.798 26.565 1.00 0.00 H new ATOM 0 HA LEU A 5 23.865 24.866 26.060 1.00 0.00 H new ATOM 0 HB2 LEU A 5 24.040 27.354 25.846 1.00 0.00 H new ATOM 0 HB3 LEU A 5 23.896 27.520 27.585 1.00 0.00 H new ATOM 0 HG LEU A 5 26.010 26.253 27.861 1.00 0.00 H new ATOM 0 HD11 LEU A 5 27.531 25.971 25.924 1.00 0.00 H new ATOM 0 HD12 LEU A 5 26.055 24.990 25.760 1.00 0.00 H new ATOM 0 HD13 LEU A 5 26.227 26.500 24.835 1.00 0.00 H new ATOM 0 HD21 LEU A 5 27.492 28.119 27.041 1.00 0.00 H new ATOM 0 HD22 LEU A 5 26.157 28.701 26.016 1.00 0.00 H new ATOM 0 HD23 LEU A 5 26.004 28.747 27.789 1.00 0.00 H new ATOM 76 N ARG A 6 23.123 24.901 29.243 1.00 0.00 N ATOM 77 CA ARG A 6 23.315 24.112 30.474 1.00 0.00 C ATOM 78 C ARG A 6 22.954 22.639 30.281 1.00 0.00 C ATOM 79 O ARG A 6 23.712 21.773 30.715 1.00 0.00 O ATOM 80 CB ARG A 6 22.537 24.768 31.629 1.00 0.00 C ATOM 81 CG ARG A 6 22.682 24.112 33.017 1.00 0.00 C ATOM 82 CD ARG A 6 24.103 23.709 33.447 1.00 0.00 C ATOM 83 NE ARG A 6 25.112 24.747 33.174 1.00 0.00 N ATOM 84 CZ ARG A 6 25.681 25.582 34.017 1.00 0.00 C ATOM 85 NH1 ARG A 6 25.297 25.742 35.247 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 26.693 26.279 33.607 1.00 0.00 N ATOM 0 H ARG A 6 22.374 25.590 29.310 1.00 0.00 H new ATOM 0 HA ARG A 6 24.374 24.115 30.730 1.00 0.00 H new ATOM 0 HB2 ARG A 6 22.856 25.807 31.708 1.00 0.00 H new ATOM 0 HB3 ARG A 6 21.479 24.778 31.365 1.00 0.00 H new ATOM 0 HG2 ARG A 6 22.284 24.801 33.762 1.00 0.00 H new ATOM 0 HG3 ARG A 6 22.054 23.221 33.039 1.00 0.00 H new ATOM 0 HD2 ARG A 6 24.102 23.485 34.514 1.00 0.00 H new ATOM 0 HD3 ARG A 6 24.386 22.793 32.929 1.00 0.00 H new ATOM 0 HE ARG A 6 25.409 24.830 32.202 1.00 0.00 H new ATOM 0 HH11 ARG A 6 24.511 25.203 35.610 1.00 0.00 H new ATOM 0 HH12 ARG A 6 25.781 26.407 35.850 1.00 0.00 H new ATOM 0 HH21 ARG A 6 27.031 26.173 32.650 1.00 0.00 H new ATOM 0 HH22 ARG A 6 27.152 26.933 34.241 1.00 0.00 H new ATOM 100 N ARG A 7 21.868 22.346 29.554 1.00 0.00 N ATOM 101 CA ARG A 7 21.477 20.974 29.166 1.00 0.00 C ATOM 102 C ARG A 7 22.520 20.318 28.249 1.00 0.00 C ATOM 103 O ARG A 7 22.674 19.097 28.287 1.00 0.00 O ATOM 104 CB ARG A 7 20.074 20.968 28.527 1.00 0.00 C ATOM 105 CG ARG A 7 18.971 21.442 29.492 1.00 0.00 C ATOM 106 CD ARG A 7 17.591 21.378 28.822 1.00 0.00 C ATOM 107 NE ARG A 7 16.521 21.913 29.688 1.00 0.00 N ATOM 108 CZ ARG A 7 15.326 22.324 29.293 1.00 0.00 C ATOM 109 NH1 ARG A 7 14.905 22.211 28.067 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 14.513 22.861 30.151 1.00 0.00 N ATOM 0 H ARG A 7 21.225 23.060 29.212 1.00 0.00 H new ATOM 0 HA ARG A 7 21.436 20.372 30.074 1.00 0.00 H new ATOM 0 HB2 ARG A 7 20.079 21.610 27.646 1.00 0.00 H new ATOM 0 HB3 ARG A 7 19.841 19.960 28.185 1.00 0.00 H new ATOM 0 HG2 ARG A 7 18.974 20.820 30.387 1.00 0.00 H new ATOM 0 HG3 ARG A 7 19.177 22.463 29.812 1.00 0.00 H new ATOM 0 HD2 ARG A 7 17.616 21.942 27.889 1.00 0.00 H new ATOM 0 HD3 ARG A 7 17.363 20.344 28.563 1.00 0.00 H new ATOM 0 HE ARG A 7 16.722 21.971 30.686 1.00 0.00 H new ATOM 0 HH11 ARG A 7 15.505 21.789 27.358 1.00 0.00 H new ATOM 0 HH12 ARG A 7 13.975 22.544 27.815 1.00 0.00 H new ATOM 0 HH21 ARG A 7 14.796 22.965 31.125 1.00 0.00 H new ATOM 0 HH22 ARG A 7 13.592 23.179 29.851 1.00 0.00 H new ATOM 124 N CYS A 8 23.273 21.113 27.486 1.00 0.00 N ATOM 125 CA CYS A 8 24.442 20.655 26.730 1.00 0.00 C ATOM 126 C CYS A 8 25.670 20.413 27.631 1.00 0.00 C ATOM 127 O CYS A 8 26.276 19.343 27.579 1.00 0.00 O ATOM 128 CB CYS A 8 24.763 21.674 25.631 1.00 0.00 C ATOM 129 SG CYS A 8 23.397 22.037 24.498 1.00 0.00 S ATOM 0 H CYS A 8 23.085 22.109 27.374 1.00 0.00 H new ATOM 0 HA CYS A 8 24.198 19.692 26.281 1.00 0.00 H new ATOM 0 HB2 CYS A 8 25.082 22.604 26.101 1.00 0.00 H new ATOM 0 HB3 CYS A 8 25.608 21.305 25.050 1.00 0.00 H new ATOM 134 N GLU A 9 26.024 21.369 28.498 1.00 0.00 N ATOM 135 CA GLU A 9 27.183 21.294 29.406 1.00 0.00 C ATOM 136 C GLU A 9 27.127 20.064 30.330 1.00 0.00 C ATOM 137 O GLU A 9 28.142 19.381 30.501 1.00 0.00 O ATOM 138 CB GLU A 9 27.280 22.586 30.245 1.00 0.00 C ATOM 139 CG GLU A 9 27.793 23.799 29.443 1.00 0.00 C ATOM 140 CD GLU A 9 27.567 25.151 30.147 1.00 0.00 C ATOM 141 OE1 GLU A 9 28.406 26.071 29.980 1.00 0.00 O ATOM 142 OE2 GLU A 9 26.565 25.338 30.876 1.00 0.00 O1- ATOM 0 H GLU A 9 25.501 22.240 28.593 1.00 0.00 H new ATOM 0 HA GLU A 9 28.074 21.190 28.787 1.00 0.00 H new ATOM 0 HB2 GLU A 9 26.297 22.820 30.654 1.00 0.00 H new ATOM 0 HB3 GLU A 9 27.944 22.412 31.091 1.00 0.00 H new ATOM 0 HG2 GLU A 9 28.859 23.673 29.253 1.00 0.00 H new ATOM 0 HG3 GLU A 9 27.296 23.818 28.473 1.00 0.00 H new ATOM 149 N LEU A 10 25.946 19.735 30.870 1.00 0.00 N ATOM 150 CA LEU A 10 25.737 18.541 31.703 1.00 0.00 C ATOM 151 C LEU A 10 25.726 17.223 30.908 1.00 0.00 C ATOM 152 O LEU A 10 26.035 16.168 31.461 1.00 0.00 O ATOM 153 CB LEU A 10 24.495 18.745 32.588 1.00 0.00 C ATOM 154 CG LEU A 10 23.117 18.764 31.896 1.00 0.00 C ATOM 155 CD1 LEU A 10 22.499 17.372 31.760 1.00 0.00 C ATOM 156 CD2 LEU A 10 22.139 19.609 32.716 1.00 0.00 C ATOM 0 H LEU A 10 25.102 20.293 30.741 1.00 0.00 H new ATOM 0 HA LEU A 10 26.602 18.428 32.356 1.00 0.00 H new ATOM 0 HB2 LEU A 10 24.483 17.953 33.337 1.00 0.00 H new ATOM 0 HB3 LEU A 10 24.615 19.687 33.122 1.00 0.00 H new ATOM 0 HG LEU A 10 23.283 19.176 30.901 1.00 0.00 H new ATOM 0 HD11 LEU A 10 21.531 17.451 31.266 1.00 0.00 H new ATOM 0 HD12 LEU A 10 23.158 16.737 31.168 1.00 0.00 H new ATOM 0 HD13 LEU A 10 22.367 16.934 32.749 1.00 0.00 H new ATOM 0 HD21 LEU A 10 21.166 19.620 32.224 1.00 0.00 H new ATOM 0 HD22 LEU A 10 22.036 19.181 33.713 1.00 0.00 H new ATOM 0 HD23 LEU A 10 22.517 20.628 32.796 1.00 0.00 H new ATOM 168 N SER A 11 25.436 17.256 29.604 1.00 0.00 N ATOM 169 CA SER A 11 25.623 16.092 28.719 1.00 0.00 C ATOM 170 C SER A 11 27.116 15.845 28.444 1.00 0.00 C ATOM 171 O SER A 11 27.596 14.713 28.560 1.00 0.00 O ATOM 172 CB SER A 11 24.831 16.267 27.416 1.00 0.00 C ATOM 173 OG SER A 11 24.865 15.078 26.639 1.00 0.00 O ATOM 0 H SER A 11 25.068 18.081 29.131 1.00 0.00 H new ATOM 0 HA SER A 11 25.234 15.209 29.227 1.00 0.00 H new ATOM 0 HB2 SER A 11 23.798 16.527 27.646 1.00 0.00 H new ATOM 0 HB3 SER A 11 25.247 17.094 26.841 1.00 0.00 H new ATOM 0 HG SER A 11 24.353 15.211 25.814 1.00 0.00 H new ATOM 179 N CYS A 12 27.891 16.908 28.186 1.00 0.00 N ATOM 180 CA CYS A 12 29.349 16.831 28.036 1.00 0.00 C ATOM 181 C CYS A 12 30.067 16.402 29.334 1.00 0.00 C ATOM 182 O CYS A 12 31.106 15.737 29.279 1.00 0.00 O ATOM 183 CB CYS A 12 29.878 18.184 27.545 1.00 0.00 C ATOM 184 SG CYS A 12 29.188 18.764 25.973 1.00 0.00 S ATOM 0 H CYS A 12 27.520 17.852 28.075 1.00 0.00 H new ATOM 0 HA CYS A 12 29.565 16.056 27.301 1.00 0.00 H new ATOM 0 HB2 CYS A 12 29.675 18.934 28.310 1.00 0.00 H new ATOM 0 HB3 CYS A 12 30.961 18.117 27.444 1.00 0.00 H new ATOM 189 N ARG A 13 29.490 16.697 30.511 1.00 0.00 N ATOM 190 CA ARG A 13 30.012 16.273 31.825 1.00 0.00 C ATOM 191 C ARG A 13 30.165 14.752 31.941 1.00 0.00 C ATOM 192 O ARG A 13 31.124 14.277 32.545 1.00 0.00 O ATOM 193 CB ARG A 13 29.078 16.781 32.934 1.00 0.00 C ATOM 194 CG ARG A 13 29.774 16.789 34.302 1.00 0.00 C ATOM 195 CD ARG A 13 28.754 16.869 35.436 1.00 0.00 C ATOM 196 NE ARG A 13 28.098 15.568 35.675 1.00 0.00 N ATOM 197 CZ ARG A 13 28.411 14.692 36.612 1.00 0.00 C ATOM 198 NH1 ARG A 13 29.435 14.842 37.402 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 27.693 13.624 36.771 1.00 0.00 N ATOM 0 H ARG A 13 28.633 17.246 30.579 1.00 0.00 H new ATOM 0 HA ARG A 13 31.007 16.705 31.932 1.00 0.00 H new ATOM 0 HB2 ARG A 13 28.740 17.788 32.692 1.00 0.00 H new ATOM 0 HB3 ARG A 13 28.191 16.149 32.981 1.00 0.00 H new ATOM 0 HG2 ARG A 13 30.376 15.887 34.413 1.00 0.00 H new ATOM 0 HG3 ARG A 13 30.456 17.637 34.362 1.00 0.00 H new ATOM 0 HD2 ARG A 13 29.250 17.199 36.349 1.00 0.00 H new ATOM 0 HD3 ARG A 13 28.000 17.618 35.194 1.00 0.00 H new ATOM 0 HE ARG A 13 27.327 15.322 35.055 1.00 0.00 H new ATOM 0 HH11 ARG A 13 30.034 15.663 37.311 1.00 0.00 H new ATOM 0 HH12 ARG A 13 29.639 14.139 38.112 1.00 0.00 H new ATOM 0 HH21 ARG A 13 26.884 13.459 36.171 1.00 0.00 H new ATOM 0 HH22 ARG A 13 27.937 12.949 37.496 1.00 0.00 H new ATOM 213 N SER A 14 29.268 13.988 31.316 1.00 0.00 N ATOM 214 CA SER A 14 29.347 12.521 31.267 1.00 0.00 C ATOM 215 C SER A 14 30.534 12.007 30.430 1.00 0.00 C ATOM 216 O SER A 14 31.019 10.898 30.656 1.00 0.00 O ATOM 217 CB SER A 14 28.009 11.973 30.763 1.00 0.00 C ATOM 218 OG SER A 14 28.021 10.565 30.746 1.00 0.00 O ATOM 0 H SER A 14 28.459 14.369 30.825 1.00 0.00 H new ATOM 0 HA SER A 14 29.536 12.153 32.275 1.00 0.00 H new ATOM 0 HB2 SER A 14 27.201 12.327 31.404 1.00 0.00 H new ATOM 0 HB3 SER A 14 27.810 12.352 29.761 1.00 0.00 H new ATOM 0 HG SER A 14 27.157 10.234 30.423 1.00 0.00 H new ATOM 224 N LEU A 15 31.074 12.818 29.510 1.00 0.00 N ATOM 225 CA LEU A 15 32.322 12.534 28.784 1.00 0.00 C ATOM 226 C LEU A 15 33.575 12.946 29.585 1.00 0.00 C ATOM 227 O LEU A 15 34.652 12.374 29.394 1.00 0.00 O ATOM 228 CB LEU A 15 32.328 13.280 27.433 1.00 0.00 C ATOM 229 CG LEU A 15 31.031 13.246 26.609 1.00 0.00 C ATOM 230 CD1 LEU A 15 31.237 14.044 25.323 1.00 0.00 C ATOM 231 CD2 LEU A 15 30.609 11.823 26.243 1.00 0.00 C ATOM 0 H LEU A 15 30.649 13.706 29.244 1.00 0.00 H new ATOM 0 HA LEU A 15 32.359 11.456 28.627 1.00 0.00 H new ATOM 0 HB2 LEU A 15 32.580 14.323 27.624 1.00 0.00 H new ATOM 0 HB3 LEU A 15 33.129 12.865 26.821 1.00 0.00 H new ATOM 0 HG LEU A 15 30.241 13.680 27.222 1.00 0.00 H new ATOM 0 HD11 LEU A 15 30.321 14.025 24.732 1.00 0.00 H new ATOM 0 HD12 LEU A 15 31.487 15.075 25.571 1.00 0.00 H new ATOM 0 HD13 LEU A 15 32.050 13.602 24.747 1.00 0.00 H new ATOM 0 HD21 LEU A 15 29.688 11.855 25.662 1.00 0.00 H new ATOM 0 HD22 LEU A 15 31.394 11.351 25.653 1.00 0.00 H new ATOM 0 HD23 LEU A 15 30.444 11.247 27.153 1.00 0.00 H new ATOM 243 N GLY A 16 33.434 13.949 30.459 1.00 0.00 N ATOM 244 CA GLY A 16 34.513 14.580 31.230 1.00 0.00 C ATOM 245 C GLY A 16 34.949 15.959 30.712 1.00 0.00 C ATOM 246 O GLY A 16 36.072 16.376 30.997 1.00 0.00 O ATOM 0 H GLY A 16 32.523 14.362 30.658 1.00 0.00 H new ATOM 0 HA2 GLY A 16 34.190 14.681 32.266 1.00 0.00 H new ATOM 0 HA3 GLY A 16 35.378 13.916 31.229 1.00 0.00 H new ATOM 250 N LEU A 17 34.110 16.653 29.924 1.00 0.00 N ATOM 251 CA LEU A 17 34.434 17.958 29.332 1.00 0.00 C ATOM 252 C LEU A 17 33.257 18.960 29.350 1.00 0.00 C ATOM 253 O LEU A 17 32.127 18.622 29.712 1.00 0.00 O ATOM 254 CB LEU A 17 35.082 17.779 27.939 1.00 0.00 C ATOM 255 CG LEU A 17 34.507 16.692 27.009 1.00 0.00 C ATOM 256 CD1 LEU A 17 34.742 17.093 25.556 1.00 0.00 C ATOM 257 CD2 LEU A 17 35.200 15.335 27.173 1.00 0.00 C ATOM 0 H LEU A 17 33.178 16.318 29.679 1.00 0.00 H new ATOM 0 HA LEU A 17 35.178 18.428 29.975 1.00 0.00 H new ATOM 0 HB2 LEU A 17 35.019 18.733 27.416 1.00 0.00 H new ATOM 0 HB3 LEU A 17 36.141 17.566 28.088 1.00 0.00 H new ATOM 0 HG LEU A 17 33.452 16.603 27.270 1.00 0.00 H new ATOM 0 HD11 LEU A 17 34.336 16.326 24.897 1.00 0.00 H new ATOM 0 HD12 LEU A 17 34.246 18.043 25.356 1.00 0.00 H new ATOM 0 HD13 LEU A 17 35.812 17.197 25.376 1.00 0.00 H new ATOM 0 HD21 LEU A 17 34.751 14.612 26.492 1.00 0.00 H new ATOM 0 HD22 LEU A 17 36.261 15.438 26.945 1.00 0.00 H new ATOM 0 HD23 LEU A 17 35.082 14.988 28.200 1.00 0.00 H new ATOM 269 N LEU A 18 33.531 20.219 29.000 1.00 0.00 N ATOM 270 CA LEU A 18 32.537 21.291 28.854 1.00 0.00 C ATOM 271 C LEU A 18 31.880 21.256 27.465 1.00 0.00 C ATOM 272 O LEU A 18 32.377 20.621 26.533 1.00 0.00 O ATOM 273 CB LEU A 18 33.187 22.672 29.119 1.00 0.00 C ATOM 274 CG LEU A 18 33.304 23.126 30.587 1.00 0.00 C ATOM 275 CD1 LEU A 18 31.938 23.257 31.261 1.00 0.00 C ATOM 276 CD2 LEU A 18 34.182 22.221 31.449 1.00 0.00 C ATOM 0 H LEU A 18 34.481 20.533 28.803 1.00 0.00 H new ATOM 0 HA LEU A 18 31.754 21.128 29.595 1.00 0.00 H new ATOM 0 HB2 LEU A 18 34.188 22.662 28.688 1.00 0.00 H new ATOM 0 HB3 LEU A 18 32.614 23.425 28.577 1.00 0.00 H new ATOM 0 HG LEU A 18 33.785 24.102 30.523 1.00 0.00 H new ATOM 0 HD11 LEU A 18 32.071 23.579 32.294 1.00 0.00 H new ATOM 0 HD12 LEU A 18 31.337 23.993 30.726 1.00 0.00 H new ATOM 0 HD13 LEU A 18 31.430 22.293 31.244 1.00 0.00 H new ATOM 0 HD21 LEU A 18 34.214 22.608 32.468 1.00 0.00 H new ATOM 0 HD22 LEU A 18 33.768 21.213 31.456 1.00 0.00 H new ATOM 0 HD23 LEU A 18 35.192 22.196 31.039 1.00 0.00 H new ATOM 288 N GLY A 19 30.753 21.966 27.337 1.00 0.00 N ATOM 289 CA GLY A 19 30.031 22.161 26.079 1.00 0.00 C ATOM 290 C GLY A 19 29.899 23.632 25.692 1.00 0.00 C ATOM 291 O GLY A 19 29.625 24.479 26.547 1.00 0.00 O ATOM 0 H GLY A 19 30.308 22.432 28.128 1.00 0.00 H new ATOM 0 HA2 GLY A 19 30.548 21.626 25.282 1.00 0.00 H new ATOM 0 HA3 GLY A 19 29.037 21.722 26.165 1.00 0.00 H new ATOM 295 N LYS A 20 30.082 23.923 24.402 1.00 0.00 N ATOM 296 CA LYS A 20 29.783 25.198 23.742 1.00 0.00 C ATOM 297 C LYS A 20 28.576 25.056 22.808 1.00 0.00 C ATOM 298 O LYS A 20 28.119 23.942 22.558 1.00 0.00 O ATOM 299 CB LYS A 20 31.031 25.688 23.015 1.00 0.00 C ATOM 300 CG LYS A 20 31.440 24.814 21.820 1.00 0.00 C ATOM 301 CD LYS A 20 32.574 25.554 21.132 1.00 0.00 C ATOM 302 CE LYS A 20 33.024 24.864 19.843 1.00 0.00 C ATOM 303 NZ LYS A 20 33.985 25.709 19.095 1.00 0.00 N1+ ATOM 0 H LYS A 20 30.465 23.236 23.752 1.00 0.00 H new ATOM 0 HA LYS A 20 29.509 25.947 24.485 1.00 0.00 H new ATOM 0 HB2 LYS A 20 30.860 26.706 22.666 1.00 0.00 H new ATOM 0 HB3 LYS A 20 31.859 25.729 23.723 1.00 0.00 H new ATOM 0 HG2 LYS A 20 31.762 23.826 22.150 1.00 0.00 H new ATOM 0 HG3 LYS A 20 30.601 24.665 21.140 1.00 0.00 H new ATOM 0 HD2 LYS A 20 32.255 26.571 20.904 1.00 0.00 H new ATOM 0 HD3 LYS A 20 33.421 25.631 21.814 1.00 0.00 H new ATOM 0 HE2 LYS A 20 33.486 23.906 20.081 1.00 0.00 H new ATOM 0 HE3 LYS A 20 32.157 24.653 19.218 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 34.275 25.218 18.225 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 33.534 26.613 18.849 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 34.822 25.889 19.686 1.00 0.00 H new ATOM 317 N CYS A 21 28.103 26.157 22.234 1.00 0.00 N ATOM 318 CA CYS A 21 27.063 26.170 21.203 1.00 0.00 C ATOM 319 C CYS A 21 27.407 27.152 20.068 1.00 0.00 C ATOM 320 O CYS A 21 27.989 28.217 20.301 1.00 0.00 O ATOM 321 CB CYS A 21 25.721 26.467 21.884 1.00 0.00 C ATOM 322 SG CYS A 21 24.272 26.621 20.810 1.00 0.00 S ATOM 0 H CYS A 21 28.438 27.089 22.476 1.00 0.00 H new ATOM 0 HA CYS A 21 26.994 25.197 20.717 1.00 0.00 H new ATOM 0 HB2 CYS A 21 25.525 25.675 22.606 1.00 0.00 H new ATOM 0 HB3 CYS A 21 25.825 27.394 22.448 1.00 0.00 H new ATOM 327 N ILE A 22 27.055 26.798 18.830 1.00 0.00 N ATOM 328 CA ILE A 22 27.228 27.621 17.624 1.00 0.00 C ATOM 329 C ILE A 22 26.215 27.201 16.548 1.00 0.00 C ATOM 330 O ILE A 22 25.949 26.014 16.368 1.00 0.00 O ATOM 331 CB ILE A 22 28.694 27.558 17.129 1.00 0.00 C ATOM 332 CG1 ILE A 22 28.897 28.494 15.919 1.00 0.00 C ATOM 333 CG2 ILE A 22 29.166 26.127 16.809 1.00 0.00 C ATOM 334 CD1 ILE A 22 30.373 28.778 15.622 1.00 0.00 C ATOM 0 H ILE A 22 26.625 25.895 18.629 1.00 0.00 H new ATOM 0 HA ILE A 22 27.025 28.665 17.863 1.00 0.00 H new ATOM 0 HB ILE A 22 29.318 27.904 17.953 1.00 0.00 H new ATOM 0 HG12 ILE A 22 28.435 28.047 15.039 1.00 0.00 H new ATOM 0 HG13 ILE A 22 28.382 29.436 16.105 1.00 0.00 H new ATOM 0 HG21 ILE A 22 30.201 26.153 16.468 1.00 0.00 H new ATOM 0 HG22 ILE A 22 29.095 25.511 17.706 1.00 0.00 H new ATOM 0 HG23 ILE A 22 28.536 25.703 16.027 1.00 0.00 H new ATOM 0 HD11 ILE A 22 30.450 29.442 14.761 1.00 0.00 H new ATOM 0 HD12 ILE A 22 30.834 29.253 16.488 1.00 0.00 H new ATOM 0 HD13 ILE A 22 30.887 27.842 15.405 1.00 0.00 H new ATOM 346 N GLY A 23 25.613 28.167 15.844 1.00 0.00 N ATOM 347 CA GLY A 23 24.583 27.883 14.835 1.00 0.00 C ATOM 348 C GLY A 23 23.351 27.169 15.412 1.00 0.00 C ATOM 349 O GLY A 23 22.788 26.293 14.751 1.00 0.00 O ATOM 0 H GLY A 23 25.823 29.159 15.955 1.00 0.00 H new ATOM 0 HA2 GLY A 23 24.269 28.819 14.372 1.00 0.00 H new ATOM 0 HA3 GLY A 23 25.016 27.267 14.047 1.00 0.00 H new ATOM 353 N GLU A 24 22.972 27.498 16.652 1.00 0.00 N ATOM 354 CA GLU A 24 21.945 26.834 17.475 1.00 0.00 C ATOM 355 C GLU A 24 22.233 25.362 17.851 1.00 0.00 C ATOM 356 O GLU A 24 21.364 24.709 18.432 1.00 0.00 O ATOM 357 CB GLU A 24 20.528 27.043 16.893 1.00 0.00 C ATOM 358 CG GLU A 24 20.128 28.521 16.783 1.00 0.00 C ATOM 359 CD GLU A 24 18.707 28.752 16.244 1.00 0.00 C ATOM 360 OE1 GLU A 24 18.277 29.932 16.228 1.00 0.00 O ATOM 361 OE2 GLU A 24 18.008 27.801 15.813 1.00 0.00 O1- ATOM 0 H GLU A 24 23.399 28.284 17.142 1.00 0.00 H new ATOM 0 HA GLU A 24 21.992 27.344 18.437 1.00 0.00 H new ATOM 0 HB2 GLU A 24 20.478 26.586 15.905 1.00 0.00 H new ATOM 0 HB3 GLU A 24 19.804 26.524 17.522 1.00 0.00 H new ATOM 0 HG2 GLU A 24 20.210 28.982 17.767 1.00 0.00 H new ATOM 0 HG3 GLU A 24 20.838 29.030 16.132 1.00 0.00 H new ATOM 368 N GLU A 25 23.434 24.826 17.587 1.00 0.00 N ATOM 369 CA GLU A 25 23.827 23.437 17.881 1.00 0.00 C ATOM 370 C GLU A 25 25.037 23.338 18.832 1.00 0.00 C ATOM 371 O GLU A 25 26.055 24.011 18.653 1.00 0.00 O ATOM 372 CB GLU A 25 24.109 22.681 16.572 1.00 0.00 C ATOM 373 CG GLU A 25 22.845 22.278 15.797 1.00 0.00 C ATOM 374 CD GLU A 25 22.034 21.181 16.498 1.00 0.00 C ATOM 375 OE1 GLU A 25 22.628 20.217 17.046 1.00 0.00 O ATOM 376 OE2 GLU A 25 20.783 21.260 16.510 1.00 0.00 O1- ATOM 0 H GLU A 25 24.183 25.363 17.149 1.00 0.00 H new ATOM 0 HA GLU A 25 22.988 22.974 18.400 1.00 0.00 H new ATOM 0 HB2 GLU A 25 24.732 23.305 15.931 1.00 0.00 H new ATOM 0 HB3 GLU A 25 24.684 21.784 16.800 1.00 0.00 H new ATOM 0 HG2 GLU A 25 22.214 23.156 15.660 1.00 0.00 H new ATOM 0 HG3 GLU A 25 23.130 21.932 14.803 1.00 0.00 H new ATOM 383 N CYS A 26 24.930 22.468 19.841 1.00 0.00 N ATOM 384 CA CYS A 26 25.936 22.269 20.879 1.00 0.00 C ATOM 385 C CYS A 26 27.043 21.267 20.503 1.00 0.00 C ATOM 386 O CYS A 26 26.769 20.238 19.875 1.00 0.00 O ATOM 387 CB CYS A 26 25.225 21.819 22.153 1.00 0.00 C ATOM 388 SG CYS A 26 24.293 23.103 23.022 1.00 0.00 S ATOM 0 H CYS A 26 24.115 21.866 19.958 1.00 0.00 H new ATOM 0 HA CYS A 26 26.449 23.220 21.021 1.00 0.00 H new ATOM 0 HB2 CYS A 26 24.542 21.008 21.900 1.00 0.00 H new ATOM 0 HB3 CYS A 26 25.968 21.408 22.837 1.00 0.00 H new ATOM 393 N GLU A 27 28.275 21.529 20.958 1.00 0.00 N ATOM 394 CA GLU A 27 29.460 20.673 20.779 1.00 0.00 C ATOM 395 C GLU A 27 30.301 20.622 22.069 1.00 0.00 C ATOM 396 O GLU A 27 30.478 21.645 22.733 1.00 0.00 O ATOM 397 CB GLU A 27 30.327 21.185 19.613 1.00 0.00 C ATOM 398 CG GLU A 27 29.594 21.190 18.264 1.00 0.00 C ATOM 399 CD GLU A 27 30.446 21.804 17.151 1.00 0.00 C ATOM 400 OE1 GLU A 27 30.170 22.946 16.715 1.00 0.00 O ATOM 401 OE2 GLU A 27 31.411 21.163 16.678 1.00 0.00 O1- ATOM 0 H GLU A 27 28.484 22.378 21.483 1.00 0.00 H new ATOM 0 HA GLU A 27 29.112 19.666 20.548 1.00 0.00 H new ATOM 0 HB2 GLU A 27 30.665 22.197 19.838 1.00 0.00 H new ATOM 0 HB3 GLU A 27 31.218 20.562 19.532 1.00 0.00 H new ATOM 0 HG2 GLU A 27 29.325 20.169 17.994 1.00 0.00 H new ATOM 0 HG3 GLU A 27 28.664 21.750 18.359 1.00 0.00 H new ATOM 408 N CYS A 28 30.842 19.456 22.434 1.00 0.00 N ATOM 409 CA CYS A 28 31.746 19.309 23.582 1.00 0.00 C ATOM 410 C CYS A 28 33.206 19.537 23.165 1.00 0.00 C ATOM 411 O CYS A 28 33.657 19.018 22.140 1.00 0.00 O ATOM 412 CB CYS A 28 31.572 17.945 24.261 1.00 0.00 C ATOM 413 SG CYS A 28 29.871 17.425 24.601 1.00 0.00 S ATOM 0 H CYS A 28 30.665 18.582 21.939 1.00 0.00 H new ATOM 0 HA CYS A 28 31.481 20.074 24.311 1.00 0.00 H new ATOM 0 HB2 CYS A 28 32.041 17.188 23.632 1.00 0.00 H new ATOM 0 HB3 CYS A 28 32.119 17.960 25.204 1.00 0.00 H new ATOM 418 N VAL A 29 33.969 20.274 23.979 1.00 0.00 N ATOM 419 CA VAL A 29 35.373 20.630 23.702 1.00 0.00 C ATOM 420 C VAL A 29 36.254 20.511 24.956 1.00 0.00 C ATOM 421 O VAL A 29 35.783 20.791 26.060 1.00 0.00 O ATOM 422 CB VAL A 29 35.494 22.039 23.080 1.00 0.00 C ATOM 423 CG1 VAL A 29 34.913 22.088 21.663 1.00 0.00 C ATOM 424 CG2 VAL A 29 34.837 23.144 23.918 1.00 0.00 C ATOM 0 H VAL A 29 33.627 20.648 24.864 1.00 0.00 H new ATOM 0 HA VAL A 29 35.739 19.909 22.971 1.00 0.00 H new ATOM 0 HB VAL A 29 36.566 22.233 23.051 1.00 0.00 H new ATOM 0 HG11 VAL A 29 35.018 23.096 21.261 1.00 0.00 H new ATOM 0 HG12 VAL A 29 35.450 21.386 21.025 1.00 0.00 H new ATOM 0 HG13 VAL A 29 33.858 21.817 21.693 1.00 0.00 H new ATOM 0 HG21 VAL A 29 34.963 24.104 23.417 1.00 0.00 H new ATOM 0 HG22 VAL A 29 33.774 22.931 24.032 1.00 0.00 H new ATOM 0 HG23 VAL A 29 35.307 23.183 24.901 1.00 0.00 H new ATOM 434 N PRO A 30 37.543 20.130 24.832 1.00 0.00 N ATOM 435 CA PRO A 30 38.440 19.921 25.978 1.00 0.00 C ATOM 436 C PRO A 30 38.901 21.221 26.669 1.00 0.00 C ATOM 437 O PRO A 30 39.536 21.152 27.724 1.00 0.00 O ATOM 438 CB PRO A 30 39.630 19.142 25.405 1.00 0.00 C ATOM 439 CG PRO A 30 39.699 19.615 23.955 1.00 0.00 C ATOM 440 CD PRO A 30 38.227 19.786 23.590 1.00 0.00 C ATOM 0 HA PRO A 30 37.918 19.385 26.771 1.00 0.00 H new ATOM 0 HB2 PRO A 30 40.551 19.363 25.944 1.00 0.00 H new ATOM 0 HB3 PRO A 30 39.474 18.065 25.469 1.00 0.00 H new ATOM 0 HG2 PRO A 30 40.252 20.550 23.859 1.00 0.00 H new ATOM 0 HG3 PRO A 30 40.194 18.885 23.314 1.00 0.00 H new ATOM 0 HD2 PRO A 30 38.098 20.570 22.844 1.00 0.00 H new ATOM 0 HD3 PRO A 30 37.822 18.869 23.162 1.00 0.00 H new ATOM 448 N TYR A 31 38.593 22.393 26.095 1.00 0.00 N ATOM 449 CA TYR A 31 39.031 23.724 26.547 1.00 0.00 C ATOM 450 C TYR A 31 38.435 24.146 27.894 1.00 0.00 C ATOM 451 O TYR A 31 37.305 23.735 28.243 1.00 0.00 O ATOM 452 CB TYR A 31 38.728 24.781 25.466 1.00 0.00 C ATOM 453 CG TYR A 31 39.023 24.384 24.027 1.00 0.00 C ATOM 454 CD1 TYR A 31 38.079 24.678 23.025 1.00 0.00 C ATOM 455 CD2 TYR A 31 40.213 23.710 23.689 1.00 0.00 C ATOM 456 CE1 TYR A 31 38.293 24.248 21.703 1.00 0.00 C ATOM 457 CE2 TYR A 31 40.431 23.283 22.365 1.00 0.00 C ATOM 458 CZ TYR A 31 39.459 23.528 21.375 1.00 0.00 C ATOM 459 OH TYR A 31 39.644 23.074 20.113 1.00 0.00 O ATOM 460 OXT TYR A 31 39.113 24.903 28.623 1.00 0.00 O1- ATOM 0 H TYR A 31 38.004 22.442 25.264 1.00 0.00 H new ATOM 0 HA TYR A 31 40.107 23.655 26.704 1.00 0.00 H new ATOM 0 HB2 TYR A 31 37.674 25.049 25.537 1.00 0.00 H new ATOM 0 HB3 TYR A 31 39.301 25.679 25.697 1.00 0.00 H new ATOM 0 HD1 TYR A 31 37.188 25.235 23.272 1.00 0.00 H new ATOM 0 HD2 TYR A 31 40.959 23.521 24.446 1.00 0.00 H new ATOM 0 HE1 TYR A 31 37.563 24.470 20.939 1.00 0.00 H new ATOM 0 HE2 TYR A 31 41.344 22.767 22.108 1.00 0.00 H new ATOM 0 HH TYR A 31 40.500 22.599 20.058 1.00 0.00 H new TER 470 TYR A 31