USER MOD reduce.3.24.130724 H: found=0, std=0, add=214, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 215 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 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 33 N CYS A 3 22.950 27.469 22.195 1.00 0.00 N ATOM 34 CA CYS A 3 22.271 28.314 23.173 1.00 0.00 C ATOM 35 C CYS A 3 20.756 28.051 23.283 1.00 0.00 C ATOM 36 O CYS A 3 19.964 28.633 22.536 1.00 0.00 O ATOM 37 CB CYS A 3 22.528 29.772 22.751 1.00 0.00 C ATOM 38 SG CYS A 3 24.209 30.385 22.978 1.00 0.00 S ATOM 0 HA CYS A 3 22.669 28.090 24.163 1.00 0.00 H new ATOM 0 HB2 CYS A 3 22.266 29.875 21.698 1.00 0.00 H new ATOM 0 HB3 CYS A 3 21.850 30.415 23.313 1.00 0.00 H new ATOM 43 N ASN A 4 20.339 27.217 24.235 1.00 0.00 N ATOM 44 CA ASN A 4 18.940 27.061 24.649 1.00 0.00 C ATOM 45 C ASN A 4 18.597 28.211 25.614 1.00 0.00 C ATOM 46 O ASN A 4 18.590 28.053 26.835 1.00 0.00 O ATOM 47 CB ASN A 4 18.730 25.663 25.255 1.00 0.00 C ATOM 48 CG ASN A 4 18.558 24.607 24.183 1.00 0.00 C ATOM 49 OD1 ASN A 4 19.502 24.156 23.547 1.00 0.00 O ATOM 50 ND2 ASN A 4 17.334 24.226 23.915 1.00 0.00 N ATOM 0 H ASN A 4 20.978 26.615 24.754 1.00 0.00 H new ATOM 0 HA ASN A 4 18.258 27.125 23.801 1.00 0.00 H new ATOM 0 HB2 ASN A 4 19.583 25.407 25.884 1.00 0.00 H new ATOM 0 HB3 ASN A 4 17.851 25.674 25.899 1.00 0.00 H new ATOM 0 HD21 ASN A 4 17.162 23.549 23.172 1.00 0.00 H new ATOM 0 HD22 ASN A 4 16.553 24.606 24.449 1.00 0.00 H new ATOM 57 N LEU A 5 18.371 29.401 25.048 1.00 0.00 N ATOM 58 CA LEU A 5 18.283 30.681 25.761 1.00 0.00 C ATOM 59 C LEU A 5 17.327 30.674 26.973 1.00 0.00 C ATOM 60 O LEU A 5 17.712 31.140 28.045 1.00 0.00 O ATOM 61 CB LEU A 5 17.906 31.770 24.734 1.00 0.00 C ATOM 62 CG LEU A 5 18.615 33.128 24.889 1.00 0.00 C ATOM 63 CD1 LEU A 5 18.497 33.738 26.283 1.00 0.00 C ATOM 64 CD2 LEU A 5 20.097 33.024 24.526 1.00 0.00 C ATOM 0 H LEU A 5 18.239 29.504 24.042 1.00 0.00 H new ATOM 0 HA LEU A 5 19.257 30.888 26.204 1.00 0.00 H new ATOM 0 HB2 LEU A 5 18.116 31.386 23.736 1.00 0.00 H new ATOM 0 HB3 LEU A 5 16.830 31.937 24.792 1.00 0.00 H new ATOM 0 HG LEU A 5 18.096 33.790 24.196 1.00 0.00 H new ATOM 0 HD11 LEU A 5 19.023 34.692 26.308 1.00 0.00 H new ATOM 0 HD12 LEU A 5 17.446 33.897 26.523 1.00 0.00 H new ATOM 0 HD13 LEU A 5 18.938 33.061 27.015 1.00 0.00 H new ATOM 0 HD21 LEU A 5 20.570 33.999 24.645 1.00 0.00 H new ATOM 0 HD22 LEU A 5 20.583 32.302 25.183 1.00 0.00 H new ATOM 0 HD23 LEU A 5 20.196 32.697 23.491 1.00 0.00 H new ATOM 76 N ARG A 6 16.133 30.075 26.866 1.00 0.00 N ATOM 77 CA ARG A 6 15.188 29.932 27.992 1.00 0.00 C ATOM 78 C ARG A 6 15.768 29.075 29.122 1.00 0.00 C ATOM 79 O ARG A 6 15.714 29.478 30.282 1.00 0.00 O ATOM 80 CB ARG A 6 13.857 29.354 27.468 1.00 0.00 C ATOM 81 CG ARG A 6 12.770 29.079 28.531 1.00 0.00 C ATOM 82 CD ARG A 6 11.880 30.273 28.898 1.00 0.00 C ATOM 83 NE ARG A 6 12.631 31.445 29.378 1.00 0.00 N ATOM 84 CZ ARG A 6 12.511 32.108 30.512 1.00 0.00 C ATOM 85 NH1 ARG A 6 11.643 31.805 31.437 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 13.280 33.132 30.721 1.00 0.00 N ATOM 0 H ARG A 6 15.790 29.673 25.994 1.00 0.00 H new ATOM 0 HA ARG A 6 15.005 30.917 28.421 1.00 0.00 H new ATOM 0 HB2 ARG A 6 13.449 30.046 26.731 1.00 0.00 H new ATOM 0 HB3 ARG A 6 14.070 28.421 26.946 1.00 0.00 H new ATOM 0 HG2 ARG A 6 12.132 28.271 28.171 1.00 0.00 H new ATOM 0 HG3 ARG A 6 13.257 28.721 29.438 1.00 0.00 H new ATOM 0 HD2 ARG A 6 11.294 30.560 28.025 1.00 0.00 H new ATOM 0 HD3 ARG A 6 11.173 29.965 29.668 1.00 0.00 H new ATOM 0 HE ARG A 6 13.347 31.795 28.742 1.00 0.00 H new ATOM 0 HH11 ARG A 6 11.009 31.017 31.303 1.00 0.00 H new ATOM 0 HH12 ARG A 6 11.598 32.356 32.294 1.00 0.00 H new ATOM 0 HH21 ARG A 6 13.961 33.411 30.015 1.00 0.00 H new ATOM 0 HH22 ARG A 6 13.203 33.658 31.591 1.00 0.00 H new ATOM 100 N ARG A 7 16.353 27.916 28.797 1.00 0.00 N ATOM 101 CA ARG A 7 16.987 26.999 29.767 1.00 0.00 C ATOM 102 C ARG A 7 18.218 27.640 30.423 1.00 0.00 C ATOM 103 O ARG A 7 18.458 27.433 31.613 1.00 0.00 O ATOM 104 CB ARG A 7 17.322 25.655 29.082 1.00 0.00 C ATOM 105 CG ARG A 7 16.046 24.908 28.642 1.00 0.00 C ATOM 106 CD ARG A 7 16.326 23.576 27.932 1.00 0.00 C ATOM 107 NE ARG A 7 15.060 22.876 27.639 1.00 0.00 N ATOM 108 CZ ARG A 7 14.897 21.645 27.195 1.00 0.00 C ATOM 109 NH1 ARG A 7 15.861 20.873 26.796 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 13.693 21.164 27.149 1.00 0.00 N ATOM 0 H ARG A 7 16.403 27.578 27.836 1.00 0.00 H new ATOM 0 HA ARG A 7 16.281 26.797 30.572 1.00 0.00 H new ATOM 0 HB2 ARG A 7 17.956 25.836 28.214 1.00 0.00 H new ATOM 0 HB3 ARG A 7 17.893 25.029 29.768 1.00 0.00 H new ATOM 0 HG2 ARG A 7 15.425 24.719 29.518 1.00 0.00 H new ATOM 0 HG3 ARG A 7 15.470 25.551 27.976 1.00 0.00 H new ATOM 0 HD2 ARG A 7 16.872 23.757 27.006 1.00 0.00 H new ATOM 0 HD3 ARG A 7 16.960 22.948 28.558 1.00 0.00 H new ATOM 0 HE ARG A 7 14.206 23.410 27.800 1.00 0.00 H new ATOM 0 HH11 ARG A 7 16.824 21.209 26.813 1.00 0.00 H new ATOM 0 HH12 ARG A 7 15.656 19.930 26.465 1.00 0.00 H new ATOM 0 HH21 ARG A 7 12.904 21.735 27.452 1.00 0.00 H new ATOM 0 HH22 ARG A 7 13.536 20.215 26.810 1.00 0.00 H new ATOM 124 N CYS A 8 18.948 28.477 29.686 1.00 0.00 N ATOM 125 CA CYS A 8 20.019 29.315 30.223 1.00 0.00 C ATOM 126 C CYS A 8 19.499 30.412 31.175 1.00 0.00 C ATOM 127 O CYS A 8 19.996 30.537 32.293 1.00 0.00 O ATOM 128 CB CYS A 8 20.809 29.890 29.046 1.00 0.00 C ATOM 129 SG CYS A 8 22.228 30.923 29.490 1.00 0.00 S ATOM 0 H CYS A 8 18.809 28.593 28.682 1.00 0.00 H new ATOM 0 HA CYS A 8 20.677 28.704 30.841 1.00 0.00 H new ATOM 0 HB2 CYS A 8 21.162 29.063 28.430 1.00 0.00 H new ATOM 0 HB3 CYS A 8 20.131 30.480 28.430 1.00 0.00 H new ATOM 134 N GLU A 9 18.464 31.169 30.794 1.00 0.00 N ATOM 135 CA GLU A 9 17.866 32.207 31.645 1.00 0.00 C ATOM 136 C GLU A 9 17.279 31.644 32.950 1.00 0.00 C ATOM 137 O GLU A 9 17.545 32.206 34.009 1.00 0.00 O ATOM 138 CB GLU A 9 16.789 32.986 30.868 1.00 0.00 C ATOM 139 CG GLU A 9 17.386 34.052 29.935 1.00 0.00 C ATOM 140 CD GLU A 9 16.323 34.818 29.128 1.00 0.00 C ATOM 141 OE1 GLU A 9 15.134 34.415 29.076 1.00 0.00 O ATOM 142 OE2 GLU A 9 16.666 35.867 28.529 1.00 0.00 O1- ATOM 0 H GLU A 9 18.015 31.079 29.883 1.00 0.00 H new ATOM 0 HA GLU A 9 18.672 32.884 31.926 1.00 0.00 H new ATOM 0 HB2 GLU A 9 16.194 32.287 30.281 1.00 0.00 H new ATOM 0 HB3 GLU A 9 16.112 33.466 31.575 1.00 0.00 H new ATOM 0 HG2 GLU A 9 17.963 34.762 30.528 1.00 0.00 H new ATOM 0 HG3 GLU A 9 18.081 33.573 29.245 1.00 0.00 H new ATOM 149 N LEU A 10 16.551 30.521 32.916 1.00 0.00 N ATOM 150 CA LEU A 10 16.017 29.861 34.123 1.00 0.00 C ATOM 151 C LEU A 10 17.122 29.341 35.042 1.00 0.00 C ATOM 152 O LEU A 10 16.994 29.394 36.268 1.00 0.00 O ATOM 153 CB LEU A 10 15.129 28.670 33.723 1.00 0.00 C ATOM 154 CG LEU A 10 13.847 29.087 32.999 1.00 0.00 C ATOM 155 CD1 LEU A 10 13.173 27.869 32.369 1.00 0.00 C ATOM 156 CD2 LEU A 10 12.851 29.752 33.955 1.00 0.00 C ATOM 0 H LEU A 10 16.313 30.039 32.049 1.00 0.00 H new ATOM 0 HA LEU A 10 15.443 30.615 34.662 1.00 0.00 H new ATOM 0 HB2 LEU A 10 15.700 28.000 33.080 1.00 0.00 H new ATOM 0 HB3 LEU A 10 14.866 28.106 34.617 1.00 0.00 H new ATOM 0 HG LEU A 10 14.132 29.803 32.228 1.00 0.00 H new ATOM 0 HD11 LEU A 10 12.262 28.181 31.858 1.00 0.00 H new ATOM 0 HD12 LEU A 10 13.852 27.408 31.652 1.00 0.00 H new ATOM 0 HD13 LEU A 10 12.923 27.148 33.148 1.00 0.00 H new ATOM 0 HD21 LEU A 10 11.953 30.035 33.406 1.00 0.00 H new ATOM 0 HD22 LEU A 10 12.586 29.053 34.748 1.00 0.00 H new ATOM 0 HD23 LEU A 10 13.304 30.642 34.392 1.00 0.00 H new ATOM 168 N SER A 11 18.197 28.824 34.451 1.00 0.00 N ATOM 169 CA SER A 11 19.408 28.405 35.175 1.00 0.00 C ATOM 170 C SER A 11 20.094 29.588 35.877 1.00 0.00 C ATOM 171 O SER A 11 20.357 29.523 37.082 1.00 0.00 O ATOM 172 CB SER A 11 20.371 27.695 34.219 1.00 0.00 C ATOM 173 OG SER A 11 21.671 27.584 34.768 1.00 0.00 O ATOM 0 H SER A 11 18.258 28.680 33.443 1.00 0.00 H new ATOM 0 HA SER A 11 19.109 27.706 35.956 1.00 0.00 H new ATOM 0 HB2 SER A 11 19.988 26.701 33.989 1.00 0.00 H new ATOM 0 HB3 SER A 11 20.419 28.243 33.278 1.00 0.00 H new ATOM 0 HG SER A 11 22.257 27.125 34.131 1.00 0.00 H new ATOM 179 N CYS A 12 20.331 30.697 35.170 1.00 0.00 N ATOM 180 CA CYS A 12 20.956 31.891 35.747 1.00 0.00 C ATOM 181 C CYS A 12 20.046 32.570 36.787 1.00 0.00 C ATOM 182 O CYS A 12 20.490 32.899 37.890 1.00 0.00 O ATOM 183 CB CYS A 12 21.350 32.857 34.625 1.00 0.00 C ATOM 184 SG CYS A 12 22.489 32.185 33.384 1.00 0.00 S ATOM 0 H CYS A 12 20.095 30.792 34.182 1.00 0.00 H new ATOM 0 HA CYS A 12 21.856 31.587 36.281 1.00 0.00 H new ATOM 0 HB2 CYS A 12 20.443 33.189 34.119 1.00 0.00 H new ATOM 0 HB3 CYS A 12 21.807 33.740 35.072 1.00 0.00 H new ATOM 189 N ARG A 13 18.742 32.701 36.518 1.00 0.00 N ATOM 190 CA ARG A 13 17.774 33.269 37.470 1.00 0.00 C ATOM 191 C ARG A 13 17.604 32.446 38.743 1.00 0.00 C ATOM 192 O ARG A 13 17.233 33.019 39.765 1.00 0.00 O ATOM 193 CB ARG A 13 16.422 33.470 36.783 1.00 0.00 C ATOM 194 CG ARG A 13 16.430 34.764 35.951 1.00 0.00 C ATOM 195 CD ARG A 13 15.074 35.031 35.291 1.00 0.00 C ATOM 196 NE ARG A 13 13.974 34.953 36.268 1.00 0.00 N ATOM 197 CZ ARG A 13 13.378 35.910 36.950 1.00 0.00 C ATOM 198 NH1 ARG A 13 13.567 37.181 36.731 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 12.559 35.586 37.899 1.00 0.00 N ATOM 0 H ARG A 13 18.325 32.416 35.632 1.00 0.00 H new ATOM 0 HA ARG A 13 18.182 34.229 37.786 1.00 0.00 H new ATOM 0 HB2 ARG A 13 16.204 32.618 36.139 1.00 0.00 H new ATOM 0 HB3 ARG A 13 15.630 33.516 37.531 1.00 0.00 H new ATOM 0 HG2 ARG A 13 16.693 35.605 36.592 1.00 0.00 H new ATOM 0 HG3 ARG A 13 17.200 34.696 35.182 1.00 0.00 H new ATOM 0 HD2 ARG A 13 15.081 36.018 34.828 1.00 0.00 H new ATOM 0 HD3 ARG A 13 14.907 34.306 34.494 1.00 0.00 H new ATOM 0 HE ARG A 13 13.619 34.013 36.444 1.00 0.00 H new ATOM 0 HH11 ARG A 13 14.207 37.482 35.996 1.00 0.00 H new ATOM 0 HH12 ARG A 13 13.075 37.874 37.294 1.00 0.00 H new ATOM 0 HH21 ARG A 13 12.384 34.603 38.108 1.00 0.00 H new ATOM 0 HH22 ARG A 13 12.089 36.314 38.437 1.00 0.00 H new ATOM 213 N SER A 14 17.973 31.165 38.729 1.00 0.00 N ATOM 214 CA SER A 14 18.036 30.332 39.935 1.00 0.00 C ATOM 215 C SER A 14 19.105 30.832 40.922 1.00 0.00 C ATOM 216 O SER A 14 18.935 30.714 42.139 1.00 0.00 O ATOM 217 CB SER A 14 18.320 28.881 39.530 1.00 0.00 C ATOM 218 OG SER A 14 17.810 27.989 40.503 1.00 0.00 O ATOM 0 H SER A 14 18.239 30.671 37.877 1.00 0.00 H new ATOM 0 HA SER A 14 17.075 30.394 40.446 1.00 0.00 H new ATOM 0 HB2 SER A 14 17.866 28.671 38.562 1.00 0.00 H new ATOM 0 HB3 SER A 14 19.394 28.732 39.418 1.00 0.00 H new ATOM 0 HG SER A 14 17.997 27.066 40.231 1.00 0.00 H new ATOM 224 N LEU A 15 20.187 31.424 40.397 1.00 0.00 N ATOM 225 CA LEU A 15 21.232 32.137 41.150 1.00 0.00 C ATOM 226 C LEU A 15 20.912 33.638 41.341 1.00 0.00 C ATOM 227 O LEU A 15 21.508 34.307 42.190 1.00 0.00 O ATOM 228 CB LEU A 15 22.588 31.974 40.432 1.00 0.00 C ATOM 229 CG LEU A 15 22.937 30.558 39.935 1.00 0.00 C ATOM 230 CD1 LEU A 15 24.338 30.559 39.327 1.00 0.00 C ATOM 231 CD2 LEU A 15 22.883 29.506 41.043 1.00 0.00 C ATOM 0 H LEU A 15 20.367 31.420 39.393 1.00 0.00 H new ATOM 0 HA LEU A 15 21.276 31.693 42.145 1.00 0.00 H new ATOM 0 HB2 LEU A 15 22.604 32.649 39.577 1.00 0.00 H new ATOM 0 HB3 LEU A 15 23.375 32.301 41.111 1.00 0.00 H new ATOM 0 HG LEU A 15 22.186 30.293 39.191 1.00 0.00 H new ATOM 0 HD11 LEU A 15 24.583 29.557 38.976 1.00 0.00 H new ATOM 0 HD12 LEU A 15 24.370 31.255 38.489 1.00 0.00 H new ATOM 0 HD13 LEU A 15 25.062 30.866 40.082 1.00 0.00 H new ATOM 0 HD21 LEU A 15 23.138 28.530 40.631 1.00 0.00 H new ATOM 0 HD22 LEU A 15 23.594 29.766 41.827 1.00 0.00 H new ATOM 0 HD23 LEU A 15 21.878 29.471 41.463 1.00 0.00 H new ATOM 243 N GLY A 16 19.975 34.173 40.549 1.00 0.00 N ATOM 244 CA GLY A 16 19.498 35.558 40.599 1.00 0.00 C ATOM 245 C GLY A 16 20.230 36.532 39.668 1.00 0.00 C ATOM 246 O GLY A 16 20.547 37.642 40.099 1.00 0.00 O ATOM 0 H GLY A 16 19.509 33.627 39.824 1.00 0.00 H new ATOM 0 HA2 GLY A 16 18.437 35.570 40.350 1.00 0.00 H new ATOM 0 HA3 GLY A 16 19.589 35.921 41.623 1.00 0.00 H new ATOM 250 N LEU A 17 20.567 36.121 38.439 1.00 0.00 N ATOM 251 CA LEU A 17 21.092 36.997 37.377 1.00 0.00 C ATOM 252 C LEU A 17 20.655 36.528 35.968 1.00 0.00 C ATOM 253 O LEU A 17 20.037 35.471 35.834 1.00 0.00 O ATOM 254 CB LEU A 17 22.615 37.197 37.549 1.00 0.00 C ATOM 255 CG LEU A 17 23.560 36.090 37.046 1.00 0.00 C ATOM 256 CD1 LEU A 17 25.010 36.509 37.299 1.00 0.00 C ATOM 257 CD2 LEU A 17 23.361 34.758 37.764 1.00 0.00 C ATOM 0 H LEU A 17 20.481 35.148 38.146 1.00 0.00 H new ATOM 0 HA LEU A 17 20.646 37.986 37.478 1.00 0.00 H new ATOM 0 HB2 LEU A 17 22.888 38.122 37.042 1.00 0.00 H new ATOM 0 HB3 LEU A 17 22.813 37.345 38.611 1.00 0.00 H new ATOM 0 HG LEU A 17 23.336 35.958 35.987 1.00 0.00 H new ATOM 0 HD11 LEU A 17 25.682 35.727 36.944 1.00 0.00 H new ATOM 0 HD12 LEU A 17 25.219 37.437 36.766 1.00 0.00 H new ATOM 0 HD13 LEU A 17 25.163 36.662 38.367 1.00 0.00 H new ATOM 0 HD21 LEU A 17 24.057 34.021 37.363 1.00 0.00 H new ATOM 0 HD22 LEU A 17 23.545 34.888 38.830 1.00 0.00 H new ATOM 0 HD23 LEU A 17 22.339 34.412 37.612 1.00 0.00 H new ATOM 269 N LEU A 18 20.917 37.325 34.926 1.00 0.00 N ATOM 270 CA LEU A 18 20.512 37.046 33.540 1.00 0.00 C ATOM 271 C LEU A 18 21.395 35.995 32.850 1.00 0.00 C ATOM 272 O LEU A 18 22.502 35.702 33.299 1.00 0.00 O ATOM 273 CB LEU A 18 20.572 38.342 32.709 1.00 0.00 C ATOM 274 CG LEU A 18 19.549 39.412 33.111 1.00 0.00 C ATOM 275 CD1 LEU A 18 19.982 40.752 32.527 1.00 0.00 C ATOM 276 CD2 LEU A 18 18.151 39.064 32.597 1.00 0.00 C ATOM 0 H LEU A 18 21.428 38.202 35.023 1.00 0.00 H new ATOM 0 HA LEU A 18 19.498 36.650 33.593 1.00 0.00 H new ATOM 0 HB2 LEU A 18 21.573 38.766 32.795 1.00 0.00 H new ATOM 0 HB3 LEU A 18 20.421 38.091 31.659 1.00 0.00 H new ATOM 0 HG LEU A 18 19.508 39.463 34.199 1.00 0.00 H new ATOM 0 HD11 LEU A 18 19.262 41.521 32.807 1.00 0.00 H new ATOM 0 HD12 LEU A 18 20.965 41.018 32.916 1.00 0.00 H new ATOM 0 HD13 LEU A 18 20.029 40.677 31.441 1.00 0.00 H new ATOM 0 HD21 LEU A 18 17.449 39.841 32.898 1.00 0.00 H new ATOM 0 HD22 LEU A 18 18.170 38.994 31.509 1.00 0.00 H new ATOM 0 HD23 LEU A 18 17.836 38.108 33.017 1.00 0.00 H new ATOM 288 N GLY A 19 20.906 35.475 31.720 1.00 0.00 N ATOM 289 CA GLY A 19 21.660 34.642 30.775 1.00 0.00 C ATOM 290 C GLY A 19 21.725 35.273 29.377 1.00 0.00 C ATOM 291 O GLY A 19 20.726 35.816 28.902 1.00 0.00 O ATOM 0 H GLY A 19 19.941 35.627 31.427 1.00 0.00 H new ATOM 0 HA2 GLY A 19 22.672 34.491 31.152 1.00 0.00 H new ATOM 0 HA3 GLY A 19 21.195 33.659 30.708 1.00 0.00 H new ATOM 295 N LYS A 20 22.907 35.242 28.743 1.00 0.00 N ATOM 296 CA LYS A 20 23.170 35.708 27.366 1.00 0.00 C ATOM 297 C LYS A 20 23.969 34.681 26.554 1.00 0.00 C ATOM 298 O LYS A 20 24.879 34.037 27.079 1.00 0.00 O ATOM 299 CB LYS A 20 23.929 37.051 27.374 1.00 0.00 C ATOM 300 CG LYS A 20 23.237 38.183 28.144 1.00 0.00 C ATOM 301 CD LYS A 20 21.931 38.667 27.502 1.00 0.00 C ATOM 302 CE LYS A 20 21.137 39.400 28.582 1.00 0.00 C ATOM 303 NZ LYS A 20 19.834 39.893 28.075 1.00 0.00 N1+ ATOM 0 H LYS A 20 23.746 34.876 29.193 1.00 0.00 H new ATOM 0 HA LYS A 20 22.198 35.841 26.891 1.00 0.00 H new ATOM 0 HB2 LYS A 20 24.917 36.890 27.805 1.00 0.00 H new ATOM 0 HB3 LYS A 20 24.079 37.372 26.343 1.00 0.00 H new ATOM 0 HG2 LYS A 20 23.027 37.843 29.158 1.00 0.00 H new ATOM 0 HG3 LYS A 20 23.924 39.026 28.226 1.00 0.00 H new ATOM 0 HD2 LYS A 20 22.139 39.329 26.662 1.00 0.00 H new ATOM 0 HD3 LYS A 20 21.360 37.825 27.111 1.00 0.00 H new ATOM 0 HE2 LYS A 20 20.968 38.730 29.425 1.00 0.00 H new ATOM 0 HE3 LYS A 20 21.722 40.240 28.955 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 19.327 40.384 28.839 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 19.995 40.552 27.287 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 19.264 39.089 27.743 1.00 0.00 H new ATOM 317 N CYS A 21 23.655 34.558 25.267 1.00 0.00 N ATOM 318 CA CYS A 21 24.402 33.736 24.316 1.00 0.00 C ATOM 319 C CYS A 21 25.648 34.467 23.794 1.00 0.00 C ATOM 320 O CYS A 21 25.560 35.612 23.347 1.00 0.00 O ATOM 321 CB CYS A 21 23.477 33.327 23.166 1.00 0.00 C ATOM 322 SG CYS A 21 24.210 32.163 21.986 1.00 0.00 S ATOM 0 H CYS A 21 22.858 35.036 24.846 1.00 0.00 H new ATOM 0 HA CYS A 21 24.755 32.840 24.828 1.00 0.00 H new ATOM 0 HB2 CYS A 21 22.575 32.880 23.584 1.00 0.00 H new ATOM 0 HB3 CYS A 21 23.169 34.224 22.628 1.00 0.00 H new ATOM 327 N ILE A 22 26.802 33.804 23.827 1.00 0.00 N ATOM 328 CA ILE A 22 28.061 34.263 23.221 1.00 0.00 C ATOM 329 C ILE A 22 28.153 33.661 21.804 1.00 0.00 C ATOM 330 O ILE A 22 27.159 33.637 21.065 1.00 0.00 O ATOM 331 CB ILE A 22 29.267 34.000 24.173 1.00 0.00 C ATOM 332 CG1 ILE A 22 28.914 34.195 25.674 1.00 0.00 C ATOM 333 CG2 ILE A 22 30.429 34.945 23.798 1.00 0.00 C ATOM 334 CD1 ILE A 22 30.083 33.976 26.642 1.00 0.00 C ATOM 0 H ILE A 22 26.895 32.901 24.291 1.00 0.00 H new ATOM 0 HA ILE A 22 28.089 35.345 23.092 1.00 0.00 H new ATOM 0 HB ILE A 22 29.553 32.956 24.044 1.00 0.00 H new ATOM 0 HG12 ILE A 22 28.529 35.205 25.814 1.00 0.00 H new ATOM 0 HG13 ILE A 22 28.110 33.508 25.936 1.00 0.00 H new ATOM 0 HG21 ILE A 22 31.274 34.764 24.462 1.00 0.00 H new ATOM 0 HG22 ILE A 22 30.731 34.759 22.767 1.00 0.00 H new ATOM 0 HG23 ILE A 22 30.103 35.980 23.900 1.00 0.00 H new ATOM 0 HD11 ILE A 22 29.742 34.134 27.665 1.00 0.00 H new ATOM 0 HD12 ILE A 22 30.457 32.957 26.537 1.00 0.00 H new ATOM 0 HD13 ILE A 22 30.882 34.681 26.413 1.00 0.00 H new ATOM 346 N GLY A 23 29.321 33.158 21.418 1.00 0.00 N ATOM 347 CA GLY A 23 29.554 32.373 20.202 1.00 0.00 C ATOM 348 C GLY A 23 29.058 30.929 20.340 1.00 0.00 C ATOM 349 O GLY A 23 29.855 30.027 20.605 1.00 0.00 O ATOM 0 H GLY A 23 30.171 33.290 21.966 1.00 0.00 H new ATOM 0 HA2 GLY A 23 29.049 32.850 19.362 1.00 0.00 H new ATOM 0 HA3 GLY A 23 30.620 32.369 19.973 1.00 0.00 H new ATOM 353 N GLU A 24 27.750 30.715 20.142 1.00 0.00 N ATOM 354 CA GLU A 24 27.055 29.412 20.171 1.00 0.00 C ATOM 355 C GLU A 24 27.217 28.634 21.501 1.00 0.00 C ATOM 356 O GLU A 24 27.230 27.404 21.511 1.00 0.00 O ATOM 357 CB GLU A 24 27.427 28.580 18.926 1.00 0.00 C ATOM 358 CG GLU A 24 27.257 29.296 17.571 1.00 0.00 C ATOM 359 CD GLU A 24 25.841 29.299 16.980 1.00 0.00 C ATOM 360 OE1 GLU A 24 24.875 28.800 17.602 1.00 0.00 O ATOM 361 OE2 GLU A 24 25.664 29.810 15.850 1.00 0.00 O1- ATOM 0 H GLU A 24 27.110 31.485 19.946 1.00 0.00 H new ATOM 0 HA GLU A 24 25.986 29.621 20.129 1.00 0.00 H new ATOM 0 HB2 GLU A 24 28.465 28.262 19.021 1.00 0.00 H new ATOM 0 HB3 GLU A 24 26.816 27.677 18.919 1.00 0.00 H new ATOM 0 HG2 GLU A 24 27.582 30.330 17.687 1.00 0.00 H new ATOM 0 HG3 GLU A 24 27.928 28.829 16.850 1.00 0.00 H new ATOM 368 N GLU A 25 27.346 29.350 22.624 1.00 0.00 N ATOM 369 CA GLU A 25 27.297 28.845 24.009 1.00 0.00 C ATOM 370 C GLU A 25 26.797 29.970 24.942 1.00 0.00 C ATOM 371 O GLU A 25 27.148 31.136 24.736 1.00 0.00 O ATOM 372 CB GLU A 25 28.684 28.331 24.442 1.00 0.00 C ATOM 373 CG GLU A 25 28.756 27.800 25.887 1.00 0.00 C ATOM 374 CD GLU A 25 28.077 26.435 26.070 1.00 0.00 C ATOM 375 OE1 GLU A 25 27.137 26.299 26.895 1.00 0.00 O ATOM 376 OE2 GLU A 25 28.497 25.464 25.412 1.00 0.00 O1- ATOM 0 H GLU A 25 27.497 30.358 22.593 1.00 0.00 H new ATOM 0 HA GLU A 25 26.604 28.006 24.070 1.00 0.00 H new ATOM 0 HB2 GLU A 25 28.989 27.535 23.762 1.00 0.00 H new ATOM 0 HB3 GLU A 25 29.406 29.140 24.331 1.00 0.00 H new ATOM 0 HG2 GLU A 25 29.801 27.720 26.185 1.00 0.00 H new ATOM 0 HG3 GLU A 25 28.288 28.523 26.555 1.00 0.00 H new ATOM 383 N CYS A 26 25.947 29.657 25.925 1.00 0.00 N ATOM 384 CA CYS A 26 25.344 30.636 26.839 1.00 0.00 C ATOM 385 C CYS A 26 26.090 30.774 28.184 1.00 0.00 C ATOM 386 O CYS A 26 26.752 29.833 28.632 1.00 0.00 O ATOM 387 CB CYS A 26 23.857 30.285 26.995 1.00 0.00 C ATOM 388 SG CYS A 26 22.813 31.606 27.670 1.00 0.00 S ATOM 0 H CYS A 26 25.652 28.699 26.112 1.00 0.00 H new ATOM 0 HA CYS A 26 25.436 31.632 26.406 1.00 0.00 H new ATOM 0 HB2 CYS A 26 23.465 29.997 26.020 1.00 0.00 H new ATOM 0 HB3 CYS A 26 23.773 29.412 27.642 1.00 0.00 H new ATOM 393 N ALA A 27 25.993 31.938 28.837 1.00 0.00 N ATOM 394 CA ALA A 27 26.605 32.214 30.144 1.00 0.00 C ATOM 395 C ALA A 27 25.819 33.256 30.968 1.00 0.00 C ATOM 396 O ALA A 27 25.073 34.070 30.419 1.00 0.00 O ATOM 397 CB ALA A 27 28.056 32.667 29.928 1.00 0.00 C ATOM 0 H ALA A 27 25.475 32.733 28.463 1.00 0.00 H new ATOM 0 HA ALA A 27 26.582 31.294 30.728 1.00 0.00 H new ATOM 0 HB1 ALA A 27 28.520 32.875 30.892 1.00 0.00 H new ATOM 0 HB2 ALA A 27 28.612 31.878 29.420 1.00 0.00 H new ATOM 0 HB3 ALA A 27 28.068 33.570 29.318 1.00 0.00 H new ATOM 403 N CYS A 28 25.997 33.230 32.296 1.00 0.00 N ATOM 404 CA CYS A 28 25.303 34.115 33.232 1.00 0.00 C ATOM 405 C CYS A 28 26.035 35.448 33.484 1.00 0.00 C ATOM 406 O CYS A 28 27.261 35.470 33.664 1.00 0.00 O ATOM 407 CB CYS A 28 25.039 33.378 34.551 1.00 0.00 C ATOM 408 SG CYS A 28 24.197 31.775 34.414 1.00 0.00 S ATOM 0 H CYS A 28 26.638 32.582 32.754 1.00 0.00 H new ATOM 0 HA CYS A 28 24.356 34.384 32.764 1.00 0.00 H new ATOM 0 HB2 CYS A 28 25.993 33.223 35.054 1.00 0.00 H new ATOM 0 HB3 CYS A 28 24.442 34.026 35.193 1.00 0.00 H new ATOM 413 N VAL A 29 25.267 36.541 33.568 1.00 0.00 N ATOM 414 CA VAL A 29 25.726 37.948 33.678 1.00 0.00 C ATOM 415 C VAL A 29 24.771 38.824 34.524 1.00 0.00 C ATOM 416 O VAL A 29 23.575 38.532 34.594 1.00 0.00 O ATOM 417 CB VAL A 29 25.910 38.592 32.283 1.00 0.00 C ATOM 418 CG1 VAL A 29 27.016 37.915 31.465 1.00 0.00 C ATOM 419 CG2 VAL A 29 24.624 38.608 31.450 1.00 0.00 C ATOM 0 H VAL A 29 24.249 36.473 33.561 1.00 0.00 H new ATOM 0 HA VAL A 29 26.688 37.907 34.189 1.00 0.00 H new ATOM 0 HB VAL A 29 26.198 39.621 32.496 1.00 0.00 H new ATOM 0 HG11 VAL A 29 27.103 38.405 30.495 1.00 0.00 H new ATOM 0 HG12 VAL A 29 27.963 37.994 31.998 1.00 0.00 H new ATOM 0 HG13 VAL A 29 26.769 36.864 31.319 1.00 0.00 H new ATOM 0 HG21 VAL A 29 24.822 39.073 30.484 1.00 0.00 H new ATOM 0 HG22 VAL A 29 24.277 37.586 31.297 1.00 0.00 H new ATOM 0 HG23 VAL A 29 23.857 39.177 31.976 1.00 0.00 H new ATOM 429 N PRO A 30 25.261 39.886 35.200 1.00 0.00 N ATOM 430 CA PRO A 30 24.436 40.779 36.032 1.00 0.00 C ATOM 431 C PRO A 30 23.457 41.658 35.233 1.00 0.00 C ATOM 432 O PRO A 30 23.658 41.906 34.041 1.00 0.00 O ATOM 433 CB PRO A 30 25.436 41.635 36.821 1.00 0.00 C ATOM 434 CG PRO A 30 26.656 41.689 35.906 1.00 0.00 C ATOM 435 CD PRO A 30 26.658 40.296 35.277 1.00 0.00 C ATOM 0 HA PRO A 30 23.785 40.188 36.676 1.00 0.00 H new ATOM 0 HB2 PRO A 30 25.041 42.631 37.023 1.00 0.00 H new ATOM 0 HB3 PRO A 30 25.676 41.186 37.785 1.00 0.00 H new ATOM 0 HG2 PRO A 30 26.566 42.474 35.155 1.00 0.00 H new ATOM 0 HG3 PRO A 30 27.573 41.885 36.463 1.00 0.00 H new ATOM 0 HD2 PRO A 30 27.114 40.316 34.287 1.00 0.00 H new ATOM 0 HD3 PRO A 30 27.237 39.597 35.880 1.00 0.00 H new ATOM 443 N TYR A 31 22.429 42.186 35.915 1.00 0.00 N ATOM 444 CA TYR A 31 21.433 43.133 35.378 1.00 0.00 C ATOM 445 C TYR A 31 22.038 44.515 35.086 1.00 0.00 C ATOM 446 O TYR A 31 22.127 44.876 33.892 1.00 0.00 O ATOM 447 CB TYR A 31 20.209 43.222 36.312 1.00 0.00 C ATOM 448 CG TYR A 31 19.329 41.985 36.386 1.00 0.00 C ATOM 449 CD1 TYR A 31 18.249 41.858 35.494 1.00 0.00 C ATOM 450 CD2 TYR A 31 19.537 41.011 37.383 1.00 0.00 C ATOM 451 CE1 TYR A 31 17.382 40.755 35.587 1.00 0.00 C ATOM 452 CE2 TYR A 31 18.669 39.903 37.474 1.00 0.00 C ATOM 453 CZ TYR A 31 17.603 39.762 36.563 1.00 0.00 C ATOM 454 OH TYR A 31 16.784 38.680 36.628 1.00 0.00 O ATOM 455 OXT TYR A 31 22.413 45.254 36.027 1.00 0.00 O1- ATOM 0 H TYR A 31 22.260 41.957 36.895 1.00 0.00 H new ATOM 0 HA TYR A 31 21.094 42.745 34.418 1.00 0.00 H new ATOM 0 HB2 TYR A 31 20.562 43.452 37.317 1.00 0.00 H new ATOM 0 HB3 TYR A 31 19.593 44.062 35.990 1.00 0.00 H new ATOM 0 HD1 TYR A 31 18.085 42.609 34.736 1.00 0.00 H new ATOM 0 HD2 TYR A 31 20.359 41.113 38.076 1.00 0.00 H new ATOM 0 HE1 TYR A 31 16.545 40.668 34.910 1.00 0.00 H new ATOM 0 HE2 TYR A 31 18.822 39.161 38.244 1.00 0.00 H new ATOM 0 HH TYR A 31 17.076 38.092 37.356 1.00 0.00 H new