USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 239 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 GLY N :NH3+ -126:sc= 0.0404 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 6 ASN : amide:sc= 0.431 K(o=0.43,f=-7.7!) USER MOD Single : A 13 SER OG : rot 80:sc= 1.25 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 33.274 15.594 30.085 1.00 0.00 N ATOM 2 CA GLY A 1 32.316 16.671 29.790 1.00 0.00 C ATOM 3 C GLY A 1 32.260 17.681 30.920 1.00 0.00 C ATOM 4 O GLY A 1 33.233 17.853 31.657 1.00 0.00 O ATOM 0 H1 GLY A 1 33.955 15.511 29.303 1.00 0.00 H new ATOM 0 H2 GLY A 1 33.783 15.813 30.965 1.00 0.00 H new ATOM 0 H3 GLY A 1 32.763 14.695 30.195 1.00 0.00 H new ATOM 0 HA2 GLY A 1 32.602 17.172 28.865 1.00 0.00 H new ATOM 0 HA3 GLY A 1 31.325 16.246 29.629 1.00 0.00 H new ATOM 10 N SER A 2 31.131 18.384 31.032 1.00 0.00 N ATOM 11 CA SER A 2 30.998 19.609 31.843 1.00 0.00 C ATOM 12 C SER A 2 29.569 19.975 32.274 1.00 0.00 C ATOM 13 O SER A 2 29.420 20.647 33.300 1.00 0.00 O ATOM 14 CB SER A 2 31.553 20.800 31.044 1.00 0.00 C ATOM 15 OG SER A 2 31.072 20.774 29.706 1.00 0.00 O ATOM 0 H SER A 2 30.268 18.119 30.557 1.00 0.00 H new ATOM 0 HA SER A 2 31.553 19.398 32.757 1.00 0.00 H new ATOM 0 HB2 SER A 2 31.260 21.734 31.523 1.00 0.00 H new ATOM 0 HB3 SER A 2 32.643 20.769 31.045 1.00 0.00 H new ATOM 0 HG SER A 2 31.434 21.540 29.213 1.00 0.00 H new ATOM 21 N ALA A 3 28.521 19.589 31.530 1.00 0.00 N ATOM 22 CA ALA A 3 27.157 20.096 31.758 1.00 0.00 C ATOM 23 C ALA A 3 25.992 19.113 31.519 1.00 0.00 C ATOM 24 O ALA A 3 24.866 19.387 31.937 1.00 0.00 O ATOM 25 CB ALA A 3 26.997 21.358 30.902 1.00 0.00 C ATOM 0 H ALA A 3 28.592 18.923 30.760 1.00 0.00 H new ATOM 0 HA ALA A 3 27.075 20.291 32.827 1.00 0.00 H new ATOM 0 HB1 ALA A 3 25.997 21.768 31.041 1.00 0.00 H new ATOM 0 HB2 ALA A 3 27.738 22.099 31.204 1.00 0.00 H new ATOM 0 HB3 ALA A 3 27.143 21.106 29.852 1.00 0.00 H new ATOM 31 N PHE A 4 26.283 17.975 30.898 1.00 0.00 N ATOM 32 CA PHE A 4 25.360 16.921 30.448 1.00 0.00 C ATOM 33 C PHE A 4 24.229 17.394 29.510 1.00 0.00 C ATOM 34 O PHE A 4 23.365 18.198 29.868 1.00 0.00 O ATOM 35 CB PHE A 4 24.832 16.094 31.630 1.00 0.00 C ATOM 36 CG PHE A 4 24.039 14.872 31.197 1.00 0.00 C ATOM 37 CD1 PHE A 4 24.710 13.685 30.847 1.00 0.00 C ATOM 38 CD2 PHE A 4 22.635 14.927 31.096 1.00 0.00 C ATOM 39 CE1 PHE A 4 23.988 12.559 30.417 1.00 0.00 C ATOM 40 CE2 PHE A 4 21.913 13.805 30.651 1.00 0.00 C ATOM 41 CZ PHE A 4 22.588 12.617 30.317 1.00 0.00 C ATOM 0 H PHE A 4 27.250 17.740 30.674 1.00 0.00 H new ATOM 0 HA PHE A 4 25.965 16.269 29.818 1.00 0.00 H new ATOM 0 HB2 PHE A 4 25.673 15.774 32.246 1.00 0.00 H new ATOM 0 HB3 PHE A 4 24.201 16.726 32.255 1.00 0.00 H new ATOM 0 HD1 PHE A 4 25.787 13.640 30.909 1.00 0.00 H new ATOM 0 HD2 PHE A 4 22.111 15.834 31.361 1.00 0.00 H new ATOM 0 HE1 PHE A 4 24.510 11.648 30.163 1.00 0.00 H new ATOM 0 HE2 PHE A 4 20.838 13.856 30.566 1.00 0.00 H new ATOM 0 HZ PHE A 4 22.032 11.753 29.985 1.00 0.00 H new ATOM 51 N CYS A 5 24.196 16.827 28.305 1.00 0.00 N ATOM 52 CA CYS A 5 23.293 17.224 27.233 1.00 0.00 C ATOM 53 C CYS A 5 21.847 16.757 27.458 1.00 0.00 C ATOM 54 O CYS A 5 21.566 15.557 27.557 1.00 0.00 O ATOM 55 CB CYS A 5 23.848 16.681 25.916 1.00 0.00 C ATOM 56 SG CYS A 5 23.027 17.280 24.419 1.00 0.00 S ATOM 0 H CYS A 5 24.814 16.059 28.043 1.00 0.00 H new ATOM 0 HA CYS A 5 23.244 18.313 27.209 1.00 0.00 H new ATOM 0 HB2 CYS A 5 24.906 16.935 25.856 1.00 0.00 H new ATOM 0 HB3 CYS A 5 23.782 15.593 25.935 1.00 0.00 H new ATOM 61 N ASN A 6 20.916 17.710 27.441 1.00 0.00 N ATOM 62 CA ASN A 6 19.489 17.460 27.242 1.00 0.00 C ATOM 63 C ASN A 6 19.138 17.883 25.807 1.00 0.00 C ATOM 64 O ASN A 6 19.308 19.053 25.471 1.00 0.00 O ATOM 65 CB ASN A 6 18.694 18.233 28.311 1.00 0.00 C ATOM 66 CG ASN A 6 17.205 18.180 28.047 1.00 0.00 C ATOM 67 OD1 ASN A 6 16.602 19.150 27.619 1.00 0.00 O ATOM 68 ND2 ASN A 6 16.580 17.051 28.255 1.00 0.00 N ATOM 0 H ASN A 6 21.137 18.698 27.568 1.00 0.00 H new ATOM 0 HA ASN A 6 19.232 16.407 27.357 1.00 0.00 H new ATOM 0 HB2 ASN A 6 18.904 17.814 29.295 1.00 0.00 H new ATOM 0 HB3 ASN A 6 19.024 19.272 28.330 1.00 0.00 H new ATOM 0 HD21 ASN A 6 15.582 16.977 28.059 1.00 0.00 H new ATOM 0 HD22 ASN A 6 17.091 16.244 28.613 1.00 0.00 H new ATOM 75 N LEU A 7 18.667 16.967 24.957 1.00 0.00 N ATOM 76 CA LEU A 7 18.397 17.258 23.539 1.00 0.00 C ATOM 77 C LEU A 7 17.395 18.402 23.341 1.00 0.00 C ATOM 78 O LEU A 7 17.634 19.234 22.472 1.00 0.00 O ATOM 79 CB LEU A 7 17.944 15.961 22.844 1.00 0.00 C ATOM 80 CG LEU A 7 17.780 16.073 21.313 1.00 0.00 C ATOM 81 CD1 LEU A 7 19.086 16.455 20.610 1.00 0.00 C ATOM 82 CD2 LEU A 7 17.320 14.726 20.756 1.00 0.00 C ATOM 0 H LEU A 7 18.461 16.005 25.227 1.00 0.00 H new ATOM 0 HA LEU A 7 19.319 17.613 23.078 1.00 0.00 H new ATOM 0 HB2 LEU A 7 18.668 15.176 23.062 1.00 0.00 H new ATOM 0 HB3 LEU A 7 16.994 15.646 23.276 1.00 0.00 H new ATOM 0 HG LEU A 7 17.047 16.858 21.126 1.00 0.00 H new ATOM 0 HD11 LEU A 7 18.915 16.520 19.535 1.00 0.00 H new ATOM 0 HD12 LEU A 7 19.431 17.420 20.982 1.00 0.00 H new ATOM 0 HD13 LEU A 7 19.843 15.697 20.812 1.00 0.00 H new ATOM 0 HD21 LEU A 7 17.203 14.800 19.675 1.00 0.00 H new ATOM 0 HD22 LEU A 7 18.063 13.963 20.989 1.00 0.00 H new ATOM 0 HD23 LEU A 7 16.366 14.453 21.206 1.00 0.00 H new ATOM 94 N ALA A 8 16.363 18.539 24.177 1.00 0.00 N ATOM 95 CA ALA A 8 15.465 19.691 24.110 1.00 0.00 C ATOM 96 C ALA A 8 16.185 21.023 24.403 1.00 0.00 C ATOM 97 O ALA A 8 16.027 21.980 23.639 1.00 0.00 O ATOM 98 CB ALA A 8 14.277 19.453 25.046 1.00 0.00 C ATOM 0 H ALA A 8 16.130 17.866 24.907 1.00 0.00 H new ATOM 0 HA ALA A 8 15.097 19.787 23.088 1.00 0.00 H new ATOM 0 HB1 ALA A 8 13.602 20.308 25.002 1.00 0.00 H new ATOM 0 HB2 ALA A 8 13.744 18.554 24.736 1.00 0.00 H new ATOM 0 HB3 ALA A 8 14.638 19.328 26.067 1.00 0.00 H new ATOM 104 N ARG A 9 17.029 21.086 25.449 1.00 0.00 N ATOM 105 CA ARG A 9 17.859 22.236 25.805 1.00 0.00 C ATOM 106 C ARG A 9 18.934 22.543 24.764 1.00 0.00 C ATOM 107 O ARG A 9 19.211 23.708 24.500 1.00 0.00 O ATOM 108 CB ARG A 9 18.522 21.911 27.151 1.00 0.00 C ATOM 109 CG ARG A 9 18.909 23.192 27.879 1.00 0.00 C ATOM 110 CD ARG A 9 19.970 22.968 28.964 1.00 0.00 C ATOM 111 NE ARG A 9 19.524 22.018 30.002 1.00 0.00 N ATOM 112 CZ ARG A 9 20.191 20.978 30.476 1.00 0.00 C ATOM 113 NH1 ARG A 9 21.268 20.498 29.922 1.00 0.00 N ATOM 114 NH2 ARG A 9 19.782 20.363 31.541 1.00 0.00 N ATOM 0 H ARG A 9 17.151 20.303 26.091 1.00 0.00 H new ATOM 0 HA ARG A 9 17.227 23.123 25.859 1.00 0.00 H new ATOM 0 HB2 ARG A 9 17.839 21.327 27.768 1.00 0.00 H new ATOM 0 HB3 ARG A 9 19.408 21.297 26.988 1.00 0.00 H new ATOM 0 HG2 ARG A 9 19.285 23.915 27.155 1.00 0.00 H new ATOM 0 HG3 ARG A 9 18.019 23.628 28.333 1.00 0.00 H new ATOM 0 HD2 ARG A 9 20.884 22.594 28.502 1.00 0.00 H new ATOM 0 HD3 ARG A 9 20.215 23.922 29.430 1.00 0.00 H new ATOM 0 HE ARG A 9 18.598 22.181 30.398 1.00 0.00 H new ATOM 0 HH11 ARG A 9 21.641 20.927 29.075 1.00 0.00 H new ATOM 0 HH12 ARG A 9 21.739 19.693 30.335 1.00 0.00 H new ATOM 0 HH21 ARG A 9 18.940 20.680 32.021 1.00 0.00 H new ATOM 0 HH22 ARG A 9 20.303 19.562 31.899 1.00 0.00 H new ATOM 128 N CYS A 10 19.527 21.516 24.167 1.00 0.00 N ATOM 129 CA CYS A 10 20.566 21.609 23.148 1.00 0.00 C ATOM 130 C CYS A 10 19.966 22.087 21.832 1.00 0.00 C ATOM 131 O CYS A 10 20.497 23.002 21.213 1.00 0.00 O ATOM 132 CB CYS A 10 21.229 20.241 22.959 1.00 0.00 C ATOM 133 SG CYS A 10 22.669 20.239 21.858 1.00 0.00 S ATOM 0 H CYS A 10 19.285 20.551 24.391 1.00 0.00 H new ATOM 0 HA CYS A 10 21.319 22.328 23.471 1.00 0.00 H new ATOM 0 HB2 CYS A 10 21.535 19.863 23.935 1.00 0.00 H new ATOM 0 HB3 CYS A 10 20.488 19.545 22.566 1.00 0.00 H new ATOM 138 N GLU A 11 18.809 21.548 21.438 1.00 0.00 N ATOM 139 CA GLU A 11 18.077 22.043 20.280 1.00 0.00 C ATOM 140 C GLU A 11 17.695 23.522 20.466 1.00 0.00 C ATOM 141 O GLU A 11 17.922 24.317 19.557 1.00 0.00 O ATOM 142 CB GLU A 11 16.853 21.172 19.951 1.00 0.00 C ATOM 143 CG GLU A 11 17.259 19.890 19.196 1.00 0.00 C ATOM 144 CD GLU A 11 16.074 19.028 18.725 1.00 0.00 C ATOM 145 OE1 GLU A 11 14.944 19.142 19.249 1.00 0.00 O ATOM 146 OE2 GLU A 11 16.255 18.214 17.782 1.00 0.00 O ATOM 0 H GLU A 11 18.361 20.763 21.911 1.00 0.00 H new ATOM 0 HA GLU A 11 18.742 21.976 19.419 1.00 0.00 H new ATOM 0 HB2 GLU A 11 16.337 20.905 20.873 1.00 0.00 H new ATOM 0 HB3 GLU A 11 16.150 21.744 19.346 1.00 0.00 H new ATOM 0 HG2 GLU A 11 17.858 20.168 18.329 1.00 0.00 H new ATOM 0 HG3 GLU A 11 17.896 19.288 19.844 1.00 0.00 H new ATOM 153 N LEU A 12 17.223 23.928 21.652 1.00 0.00 N ATOM 154 CA LEU A 12 16.965 25.337 21.989 1.00 0.00 C ATOM 155 C LEU A 12 18.243 26.198 22.014 1.00 0.00 C ATOM 156 O LEU A 12 18.236 27.320 21.504 1.00 0.00 O ATOM 157 CB LEU A 12 16.238 25.412 23.345 1.00 0.00 C ATOM 158 CG LEU A 12 14.765 24.966 23.293 1.00 0.00 C ATOM 159 CD1 LEU A 12 14.242 24.744 24.711 1.00 0.00 C ATOM 160 CD2 LEU A 12 13.877 26.009 22.613 1.00 0.00 C ATOM 0 H LEU A 12 17.007 23.283 22.412 1.00 0.00 H new ATOM 0 HA LEU A 12 16.336 25.751 21.201 1.00 0.00 H new ATOM 0 HB2 LEU A 12 16.770 24.790 24.065 1.00 0.00 H new ATOM 0 HB3 LEU A 12 16.284 26.437 23.714 1.00 0.00 H new ATOM 0 HG LEU A 12 14.728 24.043 22.715 1.00 0.00 H new ATOM 0 HD11 LEU A 12 13.199 24.429 24.669 1.00 0.00 H new ATOM 0 HD12 LEU A 12 14.835 23.972 25.201 1.00 0.00 H new ATOM 0 HD13 LEU A 12 14.318 25.673 25.276 1.00 0.00 H new ATOM 0 HD21 LEU A 12 12.846 25.655 22.597 1.00 0.00 H new ATOM 0 HD22 LEU A 12 13.930 26.947 23.165 1.00 0.00 H new ATOM 0 HD23 LEU A 12 14.221 26.169 21.591 1.00 0.00 H new ATOM 172 N SER A 13 19.348 25.673 22.546 1.00 0.00 N ATOM 173 CA SER A 13 20.634 26.387 22.647 1.00 0.00 C ATOM 174 C SER A 13 21.254 26.605 21.263 1.00 0.00 C ATOM 175 O SER A 13 21.750 27.695 20.975 1.00 0.00 O ATOM 176 CB SER A 13 21.640 25.638 23.537 1.00 0.00 C ATOM 177 OG SER A 13 21.152 25.476 24.861 1.00 0.00 O ATOM 0 H SER A 13 19.381 24.727 22.926 1.00 0.00 H new ATOM 0 HA SER A 13 20.417 27.352 23.105 1.00 0.00 H new ATOM 0 HB2 SER A 13 21.850 24.660 23.105 1.00 0.00 H new ATOM 0 HB3 SER A 13 22.582 26.185 23.561 1.00 0.00 H new ATOM 0 HG SER A 13 20.527 24.722 24.889 1.00 0.00 H new ATOM 183 N CYS A 14 21.145 25.607 20.379 1.00 0.00 N ATOM 184 CA CYS A 14 21.536 25.734 18.966 1.00 0.00 C ATOM 185 C CYS A 14 20.534 26.577 18.140 1.00 0.00 C ATOM 186 O CYS A 14 20.939 27.317 17.239 1.00 0.00 O ATOM 187 CB CYS A 14 21.758 24.330 18.386 1.00 0.00 C ATOM 188 SG CYS A 14 23.101 23.413 19.193 1.00 0.00 S ATOM 0 H CYS A 14 20.782 24.685 20.622 1.00 0.00 H new ATOM 0 HA CYS A 14 22.472 26.290 18.906 1.00 0.00 H new ATOM 0 HB2 CYS A 14 20.834 23.759 18.476 1.00 0.00 H new ATOM 0 HB3 CYS A 14 21.977 24.416 17.322 1.00 0.00 H new ATOM 193 N ARG A 15 19.237 26.586 18.490 1.00 0.00 N ATOM 194 CA ARG A 15 18.222 27.499 17.924 1.00 0.00 C ATOM 195 C ARG A 15 18.537 28.966 18.233 1.00 0.00 C ATOM 196 O ARG A 15 18.334 29.810 17.362 1.00 0.00 O ATOM 197 CB ARG A 15 16.828 27.078 18.430 1.00 0.00 C ATOM 198 CG ARG A 15 15.663 27.929 17.905 1.00 0.00 C ATOM 199 CD ARG A 15 14.326 27.538 18.559 1.00 0.00 C ATOM 200 NE ARG A 15 13.913 26.195 18.136 1.00 0.00 N ATOM 201 CZ ARG A 15 12.800 25.547 18.409 1.00 0.00 C ATOM 202 NH1 ARG A 15 11.916 25.975 19.261 1.00 0.00 N ATOM 203 NH2 ARG A 15 12.581 24.430 17.787 1.00 0.00 N ATOM 0 H ARG A 15 18.854 25.948 19.187 1.00 0.00 H new ATOM 0 HA ARG A 15 18.236 27.420 16.837 1.00 0.00 H new ATOM 0 HB2 ARG A 15 16.655 26.039 18.149 1.00 0.00 H new ATOM 0 HB3 ARG A 15 16.826 27.119 19.519 1.00 0.00 H new ATOM 0 HG2 ARG A 15 15.867 28.982 18.098 1.00 0.00 H new ATOM 0 HG3 ARG A 15 15.586 27.812 16.824 1.00 0.00 H new ATOM 0 HD2 ARG A 15 14.424 27.568 19.644 1.00 0.00 H new ATOM 0 HD3 ARG A 15 13.558 28.262 18.288 1.00 0.00 H new ATOM 0 HE ARG A 15 14.580 25.694 17.549 1.00 0.00 H new ATOM 0 HH11 ARG A 15 12.068 26.854 19.756 1.00 0.00 H new ATOM 0 HH12 ARG A 15 11.070 25.432 19.434 1.00 0.00 H new ATOM 0 HH21 ARG A 15 13.261 24.081 17.111 1.00 0.00 H new ATOM 0 HH22 ARG A 15 11.729 23.901 17.973 1.00 0.00 H new ATOM 217 N SER A 16 19.135 29.269 19.387 1.00 0.00 N ATOM 218 CA SER A 16 19.672 30.610 19.690 1.00 0.00 C ATOM 219 C SER A 16 20.873 31.013 18.810 1.00 0.00 C ATOM 220 O SER A 16 21.203 32.195 18.780 1.00 0.00 O ATOM 221 CB SER A 16 20.032 30.751 21.178 1.00 0.00 C ATOM 222 OG SER A 16 18.856 30.800 21.968 1.00 0.00 O ATOM 0 H SER A 16 19.264 28.596 20.142 1.00 0.00 H new ATOM 0 HA SER A 16 18.864 31.302 19.451 1.00 0.00 H new ATOM 0 HB2 SER A 16 20.653 29.911 21.490 1.00 0.00 H new ATOM 0 HB3 SER A 16 20.620 31.656 21.332 1.00 0.00 H new ATOM 0 HG SER A 16 19.100 30.888 22.913 1.00 0.00 H new ATOM 228 N LEU A 17 21.491 30.100 18.041 1.00 0.00 N ATOM 229 CA LEU A 17 22.447 30.445 16.970 1.00 0.00 C ATOM 230 C LEU A 17 21.815 30.338 15.561 1.00 0.00 C ATOM 231 O LEU A 17 22.322 30.935 14.611 1.00 0.00 O ATOM 232 CB LEU A 17 23.715 29.567 17.044 1.00 0.00 C ATOM 233 CG LEU A 17 24.259 29.151 18.416 1.00 0.00 C ATOM 234 CD1 LEU A 17 25.482 28.247 18.249 1.00 0.00 C ATOM 235 CD2 LEU A 17 24.669 30.355 19.257 1.00 0.00 C ATOM 0 H LEU A 17 21.342 29.096 18.144 1.00 0.00 H new ATOM 0 HA LEU A 17 22.727 31.486 17.134 1.00 0.00 H new ATOM 0 HB2 LEU A 17 23.516 28.656 16.480 1.00 0.00 H new ATOM 0 HB3 LEU A 17 24.512 30.097 16.522 1.00 0.00 H new ATOM 0 HG LEU A 17 23.455 28.621 18.926 1.00 0.00 H new ATOM 0 HD11 LEU A 17 25.858 27.959 19.231 1.00 0.00 H new ATOM 0 HD12 LEU A 17 25.201 27.353 17.692 1.00 0.00 H new ATOM 0 HD13 LEU A 17 26.260 28.784 17.706 1.00 0.00 H new ATOM 0 HD21 LEU A 17 25.048 30.014 20.220 1.00 0.00 H new ATOM 0 HD22 LEU A 17 25.448 30.913 18.738 1.00 0.00 H new ATOM 0 HD23 LEU A 17 23.804 31.000 19.415 1.00 0.00 H new ATOM 247 N GLY A 18 20.703 29.607 15.409 1.00 0.00 N ATOM 248 CA GLY A 18 19.951 29.434 14.155 1.00 0.00 C ATOM 249 C GLY A 18 20.152 28.084 13.447 1.00 0.00 C ATOM 250 O GLY A 18 20.139 28.041 12.210 1.00 0.00 O ATOM 0 H GLY A 18 20.284 29.098 16.187 1.00 0.00 H new ATOM 0 HA2 GLY A 18 18.889 29.559 14.368 1.00 0.00 H new ATOM 0 HA3 GLY A 18 20.235 30.231 13.468 1.00 0.00 H new ATOM 254 N LEU A 19 20.408 27.000 14.194 1.00 0.00 N ATOM 255 CA LEU A 19 20.600 25.641 13.663 1.00 0.00 C ATOM 256 C LEU A 19 20.166 24.529 14.648 1.00 0.00 C ATOM 257 O LEU A 19 19.644 24.807 15.731 1.00 0.00 O ATOM 258 CB LEU A 19 22.048 25.475 13.145 1.00 0.00 C ATOM 259 CG LEU A 19 23.178 25.449 14.186 1.00 0.00 C ATOM 260 CD1 LEU A 19 24.465 24.942 13.531 1.00 0.00 C ATOM 261 CD2 LEU A 19 23.500 26.817 14.766 1.00 0.00 C ATOM 0 H LEU A 19 20.489 27.045 15.210 1.00 0.00 H new ATOM 0 HA LEU A 19 19.927 25.516 12.815 1.00 0.00 H new ATOM 0 HB2 LEU A 19 22.096 24.548 12.574 1.00 0.00 H new ATOM 0 HB3 LEU A 19 22.251 26.289 12.449 1.00 0.00 H new ATOM 0 HG LEU A 19 22.826 24.800 14.988 1.00 0.00 H new ATOM 0 HD11 LEU A 19 25.266 24.924 14.270 1.00 0.00 H new ATOM 0 HD12 LEU A 19 24.305 23.935 13.145 1.00 0.00 H new ATOM 0 HD13 LEU A 19 24.742 25.605 12.712 1.00 0.00 H new ATOM 0 HD21 LEU A 19 24.306 26.723 15.493 1.00 0.00 H new ATOM 0 HD22 LEU A 19 23.810 27.488 13.965 1.00 0.00 H new ATOM 0 HD23 LEU A 19 22.615 27.222 15.256 1.00 0.00 H new ATOM 273 N LEU A 20 20.353 23.261 14.264 1.00 0.00 N ATOM 274 CA LEU A 20 19.909 22.072 14.998 1.00 0.00 C ATOM 275 C LEU A 20 20.911 21.680 16.101 1.00 0.00 C ATOM 276 O LEU A 20 22.117 21.832 15.924 1.00 0.00 O ATOM 277 CB LEU A 20 19.685 20.934 13.982 1.00 0.00 C ATOM 278 CG LEU A 20 19.019 19.661 14.531 1.00 0.00 C ATOM 279 CD1 LEU A 20 17.602 19.927 15.042 1.00 0.00 C ATOM 280 CD2 LEU A 20 18.936 18.606 13.427 1.00 0.00 C ATOM 0 H LEU A 20 20.838 23.026 13.398 1.00 0.00 H new ATOM 0 HA LEU A 20 18.972 22.283 15.513 1.00 0.00 H new ATOM 0 HB2 LEU A 20 19.072 21.318 13.166 1.00 0.00 H new ATOM 0 HB3 LEU A 20 20.650 20.660 13.555 1.00 0.00 H new ATOM 0 HG LEU A 20 19.631 19.313 15.363 1.00 0.00 H new ATOM 0 HD11 LEU A 20 17.171 19.000 15.420 1.00 0.00 H new ATOM 0 HD12 LEU A 20 17.637 20.664 15.844 1.00 0.00 H new ATOM 0 HD13 LEU A 20 16.986 20.307 14.227 1.00 0.00 H new ATOM 0 HD21 LEU A 20 18.464 17.705 13.819 1.00 0.00 H new ATOM 0 HD22 LEU A 20 18.345 18.994 12.597 1.00 0.00 H new ATOM 0 HD23 LEU A 20 19.940 18.366 13.077 1.00 0.00 H new ATOM 292 N GLY A 21 20.427 21.154 17.230 1.00 0.00 N ATOM 293 CA GLY A 21 21.272 20.654 18.327 1.00 0.00 C ATOM 294 C GLY A 21 21.324 19.129 18.408 1.00 0.00 C ATOM 295 O GLY A 21 20.323 18.465 18.132 1.00 0.00 O ATOM 0 H GLY A 21 19.428 21.061 17.413 1.00 0.00 H new ATOM 0 HA2 GLY A 21 22.284 21.038 18.200 1.00 0.00 H new ATOM 0 HA3 GLY A 21 20.898 21.048 19.272 1.00 0.00 H new ATOM 299 N LYS A 22 22.486 18.586 18.793 1.00 0.00 N ATOM 300 CA LYS A 22 22.740 17.154 19.036 1.00 0.00 C ATOM 301 C LYS A 22 23.581 16.917 20.285 1.00 0.00 C ATOM 302 O LYS A 22 24.451 17.715 20.626 1.00 0.00 O ATOM 303 CB LYS A 22 23.494 16.530 17.851 1.00 0.00 C ATOM 304 CG LYS A 22 22.723 16.551 16.535 1.00 0.00 C ATOM 305 CD LYS A 22 21.461 15.697 16.560 1.00 0.00 C ATOM 306 CE LYS A 22 20.796 15.807 15.188 1.00 0.00 C ATOM 307 NZ LYS A 22 19.520 15.069 15.151 1.00 0.00 N ATOM 0 H LYS A 22 23.316 19.157 18.952 1.00 0.00 H new ATOM 0 HA LYS A 22 21.761 16.693 19.167 1.00 0.00 H new ATOM 0 HB2 LYS A 22 24.436 17.061 17.715 1.00 0.00 H new ATOM 0 HB3 LYS A 22 23.742 15.497 18.097 1.00 0.00 H new ATOM 0 HG2 LYS A 22 22.452 17.580 16.297 1.00 0.00 H new ATOM 0 HG3 LYS A 22 23.375 16.200 15.735 1.00 0.00 H new ATOM 0 HD2 LYS A 22 21.707 14.659 16.783 1.00 0.00 H new ATOM 0 HD3 LYS A 22 20.783 16.040 17.342 1.00 0.00 H new ATOM 0 HE2 LYS A 22 20.619 16.856 14.950 1.00 0.00 H new ATOM 0 HE3 LYS A 22 21.467 15.416 14.424 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 19.092 15.162 14.208 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 19.694 14.064 15.355 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 18.872 15.460 15.865 1.00 0.00 H new ATOM 321 N CYS A 23 23.381 15.760 20.903 1.00 0.00 N ATOM 322 CA CYS A 23 24.198 15.252 21.981 1.00 0.00 C ATOM 323 C CYS A 23 25.252 14.278 21.422 1.00 0.00 C ATOM 324 O CYS A 23 24.908 13.250 20.827 1.00 0.00 O ATOM 325 CB CYS A 23 23.244 14.592 22.974 1.00 0.00 C ATOM 326 SG CYS A 23 21.988 15.667 23.740 1.00 0.00 S ATOM 0 H CYS A 23 22.617 15.132 20.653 1.00 0.00 H new ATOM 0 HA CYS A 23 24.756 16.039 22.487 1.00 0.00 H new ATOM 0 HB2 CYS A 23 22.729 13.779 22.462 1.00 0.00 H new ATOM 0 HB3 CYS A 23 23.838 14.143 23.770 1.00 0.00 H new ATOM 331 N ILE A 24 26.535 14.605 21.599 1.00 0.00 N ATOM 332 CA ILE A 24 27.689 13.802 21.168 1.00 0.00 C ATOM 333 C ILE A 24 28.268 13.138 22.419 1.00 0.00 C ATOM 334 O ILE A 24 28.898 13.786 23.264 1.00 0.00 O ATOM 335 CB ILE A 24 28.720 14.658 20.396 1.00 0.00 C ATOM 336 CG1 ILE A 24 28.250 15.094 18.987 1.00 0.00 C ATOM 337 CG2 ILE A 24 30.029 13.873 20.171 1.00 0.00 C ATOM 338 CD1 ILE A 24 26.988 15.960 18.915 1.00 0.00 C ATOM 0 H ILE A 24 26.812 15.469 22.064 1.00 0.00 H new ATOM 0 HA ILE A 24 27.387 13.031 20.459 1.00 0.00 H new ATOM 0 HB ILE A 24 28.857 15.538 21.024 1.00 0.00 H new ATOM 0 HG12 ILE A 24 29.064 15.641 18.512 1.00 0.00 H new ATOM 0 HG13 ILE A 24 28.080 14.196 18.393 1.00 0.00 H new ATOM 0 HG21 ILE A 24 30.738 14.496 19.626 1.00 0.00 H new ATOM 0 HG22 ILE A 24 30.456 13.594 21.134 1.00 0.00 H new ATOM 0 HG23 ILE A 24 29.819 12.973 19.593 1.00 0.00 H new ATOM 0 HD11 ILE A 24 26.767 16.196 17.874 1.00 0.00 H new ATOM 0 HD12 ILE A 24 26.149 15.417 19.350 1.00 0.00 H new ATOM 0 HD13 ILE A 24 27.149 16.884 19.470 1.00 0.00 H new ATOM 350 N GLY A 25 28.000 11.839 22.556 1.00 0.00 N ATOM 351 CA GLY A 25 28.210 11.055 23.777 1.00 0.00 C ATOM 352 C GLY A 25 27.324 11.514 24.937 1.00 0.00 C ATOM 353 O GLY A 25 26.310 10.891 25.257 1.00 0.00 O ATOM 0 H GLY A 25 27.617 11.282 21.792 1.00 0.00 H new ATOM 0 HA2 GLY A 25 28.010 10.004 23.567 1.00 0.00 H new ATOM 0 HA3 GLY A 25 29.256 11.128 24.074 1.00 0.00 H new ATOM 357 N GLU A 26 27.707 12.624 25.561 1.00 0.00 N ATOM 358 CA GLU A 26 27.051 13.219 26.731 1.00 0.00 C ATOM 359 C GLU A 26 27.021 14.760 26.732 1.00 0.00 C ATOM 360 O GLU A 26 26.501 15.343 27.676 1.00 0.00 O ATOM 361 CB GLU A 26 27.672 12.627 28.007 1.00 0.00 C ATOM 362 CG GLU A 26 29.043 13.238 28.265 1.00 0.00 C ATOM 363 CD GLU A 26 29.874 12.388 29.227 1.00 0.00 C ATOM 364 OE1 GLU A 26 29.809 12.595 30.464 1.00 0.00 O ATOM 365 OE2 GLU A 26 30.642 11.516 28.757 1.00 0.00 O ATOM 0 H GLU A 26 28.519 13.160 25.255 1.00 0.00 H new ATOM 0 HA GLU A 26 25.995 12.953 26.689 1.00 0.00 H new ATOM 0 HB2 GLU A 26 27.017 12.815 28.858 1.00 0.00 H new ATOM 0 HB3 GLU A 26 27.762 11.545 27.907 1.00 0.00 H new ATOM 0 HG2 GLU A 26 29.577 13.344 27.321 1.00 0.00 H new ATOM 0 HG3 GLU A 26 28.922 14.240 28.677 1.00 0.00 H new ATOM 372 N GLU A 27 27.556 15.433 25.704 1.00 0.00 N ATOM 373 CA GLU A 27 27.622 16.909 25.633 1.00 0.00 C ATOM 374 C GLU A 27 27.045 17.478 24.318 1.00 0.00 C ATOM 375 O GLU A 27 27.076 16.830 23.271 1.00 0.00 O ATOM 376 CB GLU A 27 29.063 17.410 25.851 1.00 0.00 C ATOM 377 CG GLU A 27 29.600 17.204 27.280 1.00 0.00 C ATOM 378 CD GLU A 27 28.860 17.995 28.374 1.00 0.00 C ATOM 379 OE1 GLU A 27 28.305 19.086 28.095 1.00 0.00 O ATOM 380 OE2 GLU A 27 28.901 17.556 29.553 1.00 0.00 O ATOM 0 H GLU A 27 27.960 14.970 24.890 1.00 0.00 H new ATOM 0 HA GLU A 27 26.991 17.280 26.441 1.00 0.00 H new ATOM 0 HB2 GLU A 27 29.723 16.897 25.151 1.00 0.00 H new ATOM 0 HB3 GLU A 27 29.106 18.472 25.610 1.00 0.00 H new ATOM 0 HG2 GLU A 27 29.548 16.143 27.522 1.00 0.00 H new ATOM 0 HG3 GLU A 27 30.653 17.484 27.300 1.00 0.00 H new ATOM 387 N CYS A 28 26.501 18.696 24.380 1.00 0.00 N ATOM 388 CA CYS A 28 25.823 19.387 23.282 1.00 0.00 C ATOM 389 C CYS A 28 26.802 19.996 22.259 1.00 0.00 C ATOM 390 O CYS A 28 27.760 20.675 22.644 1.00 0.00 O ATOM 391 CB CYS A 28 24.930 20.476 23.899 1.00 0.00 C ATOM 392 SG CYS A 28 23.999 21.510 22.734 1.00 0.00 S ATOM 0 H CYS A 28 26.522 19.251 25.235 1.00 0.00 H new ATOM 0 HA CYS A 28 25.230 18.663 22.723 1.00 0.00 H new ATOM 0 HB2 CYS A 28 24.220 19.995 24.572 1.00 0.00 H new ATOM 0 HB3 CYS A 28 25.557 21.127 24.509 1.00 0.00 H new ATOM 397 N LYS A 29 26.526 19.802 20.962 1.00 0.00 N ATOM 398 CA LYS A 29 27.098 20.504 19.797 1.00 0.00 C ATOM 399 C LYS A 29 25.999 20.735 18.737 1.00 0.00 C ATOM 400 O LYS A 29 24.942 20.106 18.802 1.00 0.00 O ATOM 401 CB LYS A 29 28.248 19.673 19.197 1.00 0.00 C ATOM 402 CG LYS A 29 29.488 19.425 20.081 1.00 0.00 C ATOM 403 CD LYS A 29 30.257 20.692 20.493 1.00 0.00 C ATOM 404 CE LYS A 29 31.479 20.300 21.339 1.00 0.00 C ATOM 405 NZ LYS A 29 31.957 21.413 22.195 1.00 0.00 N ATOM 0 H LYS A 29 25.846 19.098 20.675 1.00 0.00 H new ATOM 0 HA LYS A 29 27.491 21.469 20.116 1.00 0.00 H new ATOM 0 HB2 LYS A 29 27.845 18.703 18.905 1.00 0.00 H new ATOM 0 HB3 LYS A 29 28.580 20.168 18.285 1.00 0.00 H new ATOM 0 HG2 LYS A 29 29.173 18.900 20.983 1.00 0.00 H new ATOM 0 HG3 LYS A 29 30.169 18.762 19.547 1.00 0.00 H new ATOM 0 HD2 LYS A 29 30.576 21.240 19.607 1.00 0.00 H new ATOM 0 HD3 LYS A 29 29.606 21.356 21.062 1.00 0.00 H new ATOM 0 HE2 LYS A 29 31.224 19.447 21.967 1.00 0.00 H new ATOM 0 HE3 LYS A 29 32.286 19.980 20.680 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 32.782 21.098 22.745 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 32.227 22.220 21.597 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 31.198 21.702 22.844 1.00 0.00 H new ATOM 419 N CYS A 30 26.232 21.596 17.740 1.00 0.00 N ATOM 420 CA CYS A 30 25.218 21.956 16.736 1.00 0.00 C ATOM 421 C CYS A 30 25.553 21.502 15.298 1.00 0.00 C ATOM 422 O CYS A 30 26.719 21.348 14.930 1.00 0.00 O ATOM 423 CB CYS A 30 24.925 23.461 16.792 1.00 0.00 C ATOM 424 SG CYS A 30 24.785 24.242 18.423 1.00 0.00 S ATOM 0 H CYS A 30 27.128 22.064 17.604 1.00 0.00 H new ATOM 0 HA CYS A 30 24.319 21.400 17.003 1.00 0.00 H new ATOM 0 HB2 CYS A 30 25.713 23.975 16.242 1.00 0.00 H new ATOM 0 HB3 CYS A 30 23.993 23.640 16.255 1.00 0.00 H new ATOM 429 N VAL A 31 24.516 21.303 14.477 1.00 0.00 N ATOM 430 CA VAL A 31 24.550 20.817 13.074 1.00 0.00 C ATOM 431 C VAL A 31 23.438 21.466 12.218 1.00 0.00 C ATOM 432 O VAL A 31 22.513 22.049 12.781 1.00 0.00 O ATOM 433 CB VAL A 31 24.411 19.275 13.019 1.00 0.00 C ATOM 434 CG1 VAL A 31 25.747 18.589 13.312 1.00 0.00 C ATOM 435 CG2 VAL A 31 23.340 18.721 13.959 1.00 0.00 C ATOM 0 H VAL A 31 23.562 21.487 14.786 1.00 0.00 H new ATOM 0 HA VAL A 31 25.517 21.106 12.661 1.00 0.00 H new ATOM 0 HB VAL A 31 24.094 19.052 12.000 1.00 0.00 H new ATOM 0 HG11 VAL A 31 25.618 17.508 13.266 1.00 0.00 H new ATOM 0 HG12 VAL A 31 26.485 18.898 12.572 1.00 0.00 H new ATOM 0 HG13 VAL A 31 26.091 18.872 14.307 1.00 0.00 H new ATOM 0 HG21 VAL A 31 23.300 17.636 13.866 1.00 0.00 H new ATOM 0 HG22 VAL A 31 23.585 18.988 14.987 1.00 0.00 H new ATOM 0 HG23 VAL A 31 22.371 19.144 13.695 1.00 0.00 H new ATOM 445 N PRO A 32 23.479 21.403 10.872 1.00 0.00 N ATOM 446 CA PRO A 32 22.377 21.864 10.023 1.00 0.00 C ATOM 447 C PRO A 32 21.104 21.008 10.168 1.00 0.00 C ATOM 448 O PRO A 32 21.168 19.810 10.462 1.00 0.00 O ATOM 449 CB PRO A 32 22.917 21.826 8.589 1.00 0.00 C ATOM 450 CG PRO A 32 23.941 20.696 8.651 1.00 0.00 C ATOM 451 CD PRO A 32 24.551 20.889 10.034 1.00 0.00 C ATOM 0 HA PRO A 32 22.065 22.866 10.317 1.00 0.00 H new ATOM 0 HB2 PRO A 32 22.129 21.620 7.864 1.00 0.00 H new ATOM 0 HB3 PRO A 32 23.375 22.773 8.303 1.00 0.00 H new ATOM 0 HG2 PRO A 32 23.474 19.717 8.545 1.00 0.00 H new ATOM 0 HG3 PRO A 32 24.688 20.780 7.861 1.00 0.00 H new ATOM 0 HD2 PRO A 32 24.937 19.948 10.426 1.00 0.00 H new ATOM 0 HD3 PRO A 32 25.388 21.586 9.998 1.00 0.00 H new ATOM 459 N TYR A 33 19.957 21.642 9.899 1.00 0.00 N ATOM 460 CA TYR A 33 18.604 21.052 9.907 1.00 0.00 C ATOM 461 C TYR A 33 18.394 20.003 8.807 1.00 0.00 C ATOM 462 O TYR A 33 17.894 18.900 9.115 1.00 0.00 O ATOM 463 CB TYR A 33 17.543 22.165 9.785 1.00 0.00 C ATOM 464 CG TYR A 33 17.354 23.071 10.991 1.00 0.00 C ATOM 465 CD1 TYR A 33 16.829 22.542 12.185 1.00 0.00 C ATOM 466 CD2 TYR A 33 17.613 24.454 10.900 1.00 0.00 C ATOM 467 CE1 TYR A 33 16.586 23.382 13.290 1.00 0.00 C ATOM 468 CE2 TYR A 33 17.351 25.303 11.996 1.00 0.00 C ATOM 469 CZ TYR A 33 16.839 24.767 13.196 1.00 0.00 C ATOM 470 OH TYR A 33 16.550 25.575 14.251 1.00 0.00 O ATOM 471 OXT TYR A 33 18.669 20.312 7.619 1.00 0.00 O ATOM 0 H TYR A 33 19.942 22.633 9.657 1.00 0.00 H new ATOM 0 HA TYR A 33 18.495 20.532 10.859 1.00 0.00 H new ATOM 0 HB2 TYR A 33 17.803 22.789 8.930 1.00 0.00 H new ATOM 0 HB3 TYR A 33 16.585 21.697 9.559 1.00 0.00 H new ATOM 0 HD1 TYR A 33 16.611 21.486 12.255 1.00 0.00 H new ATOM 0 HD2 TYR A 33 18.014 24.866 9.986 1.00 0.00 H new ATOM 0 HE1 TYR A 33 16.205 22.965 14.211 1.00 0.00 H new ATOM 0 HE2 TYR A 33 17.542 26.363 11.916 1.00 0.00 H new ATOM 0 HH TYR A 33 16.783 26.500 14.028 1.00 0.00 H new TER 481 TYR A 33