USER MOD reduce.3.24.130724 H: found=0, std=0, add=211, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 211 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 6 ASN : amide:sc= 0 X(o=0,f=-0.39) USER MOD Single : A 13 SER OG : rot 74:sc= 0.111 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 169:sc=-0.00342 (180deg=-0.104) USER MOD Single : A 23 CYS SG : rot 180:sc=-0.00185 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 61 N ASN A 6 31.068 18.837 18.146 1.00 0.00 N ATOM 62 CA ASN A 6 30.327 18.472 16.937 1.00 0.00 C ATOM 63 C ASN A 6 28.864 18.887 17.059 1.00 0.00 C ATOM 64 O ASN A 6 28.154 18.470 17.980 1.00 0.00 O ATOM 65 CB ASN A 6 30.396 16.954 16.711 1.00 0.00 C ATOM 66 CG ASN A 6 31.748 16.420 16.260 1.00 0.00 C ATOM 67 OD1 ASN A 6 32.729 17.137 16.093 1.00 0.00 O ATOM 68 ND2 ASN A 6 31.839 15.132 16.033 1.00 0.00 N ATOM 0 HA ASN A 6 30.781 18.991 16.093 1.00 0.00 H new ATOM 0 HB2 ASN A 6 30.118 16.453 17.638 1.00 0.00 H new ATOM 0 HB3 ASN A 6 29.650 16.681 15.965 1.00 0.00 H new ATOM 0 HD21 ASN A 6 32.723 14.731 15.719 1.00 0.00 H new ATOM 0 HD22 ASN A 6 31.026 14.531 16.170 1.00 0.00 H new ATOM 75 N LEU A 7 28.407 19.681 16.101 1.00 0.00 N ATOM 76 CA LEU A 7 27.195 20.469 16.168 1.00 0.00 C ATOM 77 C LEU A 7 26.073 19.895 15.326 1.00 0.00 C ATOM 78 O LEU A 7 24.950 19.839 15.791 1.00 0.00 O ATOM 79 CB LEU A 7 27.540 21.905 15.769 1.00 0.00 C ATOM 80 CG LEU A 7 26.694 22.880 16.583 1.00 0.00 C ATOM 81 CD1 LEU A 7 27.192 22.966 18.026 1.00 0.00 C ATOM 82 CD2 LEU A 7 26.794 24.261 15.950 1.00 0.00 C ATOM 0 H LEU A 7 28.899 19.795 15.215 1.00 0.00 H new ATOM 0 HA LEU A 7 26.813 20.451 17.189 1.00 0.00 H new ATOM 0 HB2 LEU A 7 28.599 22.096 15.940 1.00 0.00 H new ATOM 0 HB3 LEU A 7 27.358 22.051 14.704 1.00 0.00 H new ATOM 0 HG LEU A 7 25.663 22.526 16.589 1.00 0.00 H new ATOM 0 HD11 LEU A 7 26.572 23.668 18.584 1.00 0.00 H new ATOM 0 HD12 LEU A 7 27.134 21.982 18.490 1.00 0.00 H new ATOM 0 HD13 LEU A 7 28.226 23.310 18.034 1.00 0.00 H new ATOM 0 HD21 LEU A 7 26.193 24.968 16.522 1.00 0.00 H new ATOM 0 HD22 LEU A 7 27.834 24.586 15.949 1.00 0.00 H new ATOM 0 HD23 LEU A 7 26.426 24.219 14.925 1.00 0.00 H new ATOM 94 N ARG A 8 26.372 19.282 14.190 1.00 0.00 N ATOM 95 CA ARG A 8 25.437 18.353 13.511 1.00 0.00 C ATOM 96 C ARG A 8 25.445 16.927 14.073 1.00 0.00 C ATOM 97 O ARG A 8 24.894 16.001 13.486 1.00 0.00 O ATOM 98 CB ARG A 8 25.579 18.462 11.993 1.00 0.00 C ATOM 99 CG ARG A 8 25.072 19.837 11.526 1.00 0.00 C ATOM 100 CD ARG A 8 23.564 20.082 11.721 1.00 0.00 C ATOM 101 NE ARG A 8 22.734 18.993 11.177 1.00 0.00 N ATOM 102 CZ ARG A 8 21.425 18.994 11.028 1.00 0.00 C ATOM 103 NH1 ARG A 8 20.663 19.911 11.540 1.00 0.00 N ATOM 104 NH2 ARG A 8 20.870 18.037 10.350 1.00 0.00 N ATOM 0 H ARG A 8 27.260 19.403 13.703 1.00 0.00 H new ATOM 0 HA ARG A 8 24.423 18.676 13.745 1.00 0.00 H new ATOM 0 HB2 ARG A 8 26.622 18.330 11.705 1.00 0.00 H new ATOM 0 HB3 ARG A 8 25.011 17.669 11.506 1.00 0.00 H new ATOM 0 HG2 ARG A 8 25.622 20.610 12.063 1.00 0.00 H new ATOM 0 HG3 ARG A 8 25.309 19.953 10.468 1.00 0.00 H new ATOM 0 HD2 ARG A 8 23.354 20.197 12.784 1.00 0.00 H new ATOM 0 HD3 ARG A 8 23.287 21.019 11.238 1.00 0.00 H new ATOM 0 HE ARG A 8 23.225 18.148 10.885 1.00 0.00 H new ATOM 0 HH11 ARG A 8 21.074 20.671 12.083 1.00 0.00 H new ATOM 0 HH12 ARG A 8 19.653 19.872 11.399 1.00 0.00 H new ATOM 0 HH21 ARG A 8 21.446 17.300 9.943 1.00 0.00 H new ATOM 0 HH22 ARG A 8 19.858 18.022 10.224 1.00 0.00 H new ATOM 118 N ALA A 9 25.971 16.815 15.285 1.00 0.00 N ATOM 119 CA ALA A 9 25.617 15.852 16.311 1.00 0.00 C ATOM 120 C ALA A 9 24.859 16.563 17.452 1.00 0.00 C ATOM 121 O ALA A 9 23.810 16.087 17.883 1.00 0.00 O ATOM 122 CB ALA A 9 26.919 15.204 16.791 1.00 0.00 C ATOM 0 H ALA A 9 26.711 17.443 15.597 1.00 0.00 H new ATOM 0 HA ALA A 9 24.951 15.078 15.929 1.00 0.00 H new ATOM 0 HB1 ALA A 9 26.696 14.471 17.566 1.00 0.00 H new ATOM 0 HB2 ALA A 9 27.409 14.709 15.953 1.00 0.00 H new ATOM 0 HB3 ALA A 9 27.579 15.971 17.196 1.00 0.00 H new ATOM 128 N CYS A 10 25.320 17.745 17.890 1.00 0.00 N ATOM 129 CA CYS A 10 24.722 18.424 19.052 1.00 0.00 C ATOM 130 C CYS A 10 23.290 18.910 18.798 1.00 0.00 C ATOM 131 O CYS A 10 22.420 18.725 19.636 1.00 0.00 O ATOM 132 CB CYS A 10 25.546 19.627 19.510 1.00 0.00 C ATOM 133 SG CYS A 10 25.000 20.212 21.134 1.00 0.00 S ATOM 0 H CYS A 10 26.098 18.247 17.462 1.00 0.00 H new ATOM 0 HA CYS A 10 24.709 17.660 19.830 1.00 0.00 H new ATOM 0 HB2 CYS A 10 26.600 19.354 19.554 1.00 0.00 H new ATOM 0 HB3 CYS A 10 25.456 20.432 18.781 1.00 0.00 H new ATOM 138 N GLU A 11 23.019 19.504 17.636 1.00 0.00 N ATOM 139 CA GLU A 11 21.673 19.899 17.204 1.00 0.00 C ATOM 140 C GLU A 11 20.680 18.739 17.334 1.00 0.00 C ATOM 141 O GLU A 11 19.541 18.933 17.758 1.00 0.00 O ATOM 142 CB GLU A 11 21.667 20.390 15.742 1.00 0.00 C ATOM 143 CG GLU A 11 22.328 21.756 15.513 1.00 0.00 C ATOM 144 CD GLU A 11 21.704 22.528 14.346 1.00 0.00 C ATOM 145 OE1 GLU A 11 21.435 21.952 13.269 1.00 0.00 O ATOM 146 OE2 GLU A 11 21.516 23.753 14.482 1.00 0.00 O ATOM 0 H GLU A 11 23.742 19.730 16.953 1.00 0.00 H new ATOM 0 HA GLU A 11 21.367 20.715 17.859 1.00 0.00 H new ATOM 0 HB2 GLU A 11 22.175 19.650 15.124 1.00 0.00 H new ATOM 0 HB3 GLU A 11 20.635 20.440 15.396 1.00 0.00 H new ATOM 0 HG2 GLU A 11 22.246 22.352 16.422 1.00 0.00 H new ATOM 0 HG3 GLU A 11 23.391 21.613 15.321 1.00 0.00 H new ATOM 153 N LEU A 12 21.134 17.525 17.027 1.00 0.00 N ATOM 154 CA LEU A 12 20.346 16.304 17.110 1.00 0.00 C ATOM 155 C LEU A 12 20.126 15.914 18.589 1.00 0.00 C ATOM 156 O LEU A 12 18.998 15.657 19.009 1.00 0.00 O ATOM 157 CB LEU A 12 21.064 15.188 16.311 1.00 0.00 C ATOM 158 CG LEU A 12 21.828 15.586 15.018 1.00 0.00 C ATOM 159 CD1 LEU A 12 22.324 14.297 14.361 1.00 0.00 C ATOM 160 CD2 LEU A 12 20.944 16.311 14.001 1.00 0.00 C ATOM 0 H LEU A 12 22.088 17.363 16.705 1.00 0.00 H new ATOM 0 HA LEU A 12 19.360 16.457 16.671 1.00 0.00 H new ATOM 0 HB2 LEU A 12 21.774 14.703 16.981 1.00 0.00 H new ATOM 0 HB3 LEU A 12 20.319 14.440 16.040 1.00 0.00 H new ATOM 0 HG LEU A 12 22.634 16.262 15.301 1.00 0.00 H new ATOM 0 HD11 LEU A 12 22.867 14.540 13.447 1.00 0.00 H new ATOM 0 HD12 LEU A 12 22.987 13.770 15.048 1.00 0.00 H new ATOM 0 HD13 LEU A 12 21.473 13.661 14.119 1.00 0.00 H new ATOM 0 HD21 LEU A 12 21.534 16.563 13.120 1.00 0.00 H new ATOM 0 HD22 LEU A 12 20.117 15.663 13.711 1.00 0.00 H new ATOM 0 HD23 LEU A 12 20.550 17.224 14.447 1.00 0.00 H new ATOM 172 N SER A 13 21.170 15.987 19.417 1.00 0.00 N ATOM 173 CA SER A 13 21.121 15.763 20.879 1.00 0.00 C ATOM 174 C SER A 13 20.388 16.867 21.663 1.00 0.00 C ATOM 175 O SER A 13 20.012 16.666 22.816 1.00 0.00 O ATOM 176 CB SER A 13 22.550 15.639 21.416 1.00 0.00 C ATOM 177 OG SER A 13 23.286 14.669 20.690 1.00 0.00 O ATOM 0 H SER A 13 22.108 16.211 19.086 1.00 0.00 H new ATOM 0 HA SER A 13 20.550 14.846 21.028 1.00 0.00 H new ATOM 0 HB2 SER A 13 23.051 16.605 21.350 1.00 0.00 H new ATOM 0 HB3 SER A 13 22.523 15.365 22.471 1.00 0.00 H new ATOM 0 HG SER A 13 23.524 15.030 19.810 1.00 0.00 H new ATOM 183 N CYS A 14 20.168 18.037 21.058 1.00 0.00 N ATOM 184 CA CYS A 14 19.368 19.136 21.602 1.00 0.00 C ATOM 185 C CYS A 14 17.907 19.075 21.134 1.00 0.00 C ATOM 186 O CYS A 14 17.014 19.490 21.876 1.00 0.00 O ATOM 187 CB CYS A 14 20.031 20.474 21.260 1.00 0.00 C ATOM 188 SG CYS A 14 21.617 20.721 22.083 1.00 0.00 S ATOM 0 H CYS A 14 20.558 18.253 20.140 1.00 0.00 H new ATOM 0 HA CYS A 14 19.335 19.036 22.687 1.00 0.00 H new ATOM 0 HB2 CYS A 14 20.177 20.533 20.181 1.00 0.00 H new ATOM 0 HB3 CYS A 14 19.357 21.285 21.535 1.00 0.00 H new ATOM 193 N ARG A 15 17.626 18.439 19.986 1.00 0.00 N ATOM 194 CA ARG A 15 16.263 18.056 19.569 1.00 0.00 C ATOM 195 C ARG A 15 15.590 17.184 20.637 1.00 0.00 C ATOM 196 O ARG A 15 14.376 17.258 20.806 1.00 0.00 O ATOM 197 CB ARG A 15 16.356 17.321 18.217 1.00 0.00 C ATOM 198 CG ARG A 15 15.097 17.378 17.343 1.00 0.00 C ATOM 199 CD ARG A 15 14.853 18.746 16.689 1.00 0.00 C ATOM 200 NE ARG A 15 13.984 19.634 17.490 1.00 0.00 N ATOM 201 CZ ARG A 15 14.023 20.956 17.543 1.00 0.00 C ATOM 202 NH1 ARG A 15 14.971 21.674 17.020 1.00 0.00 N ATOM 203 NH2 ARG A 15 13.070 21.599 18.135 1.00 0.00 N ATOM 0 H ARG A 15 18.344 18.172 19.313 1.00 0.00 H new ATOM 0 HA ARG A 15 15.645 18.946 19.454 1.00 0.00 H new ATOM 0 HB2 ARG A 15 17.188 17.741 17.652 1.00 0.00 H new ATOM 0 HB3 ARG A 15 16.597 16.275 18.408 1.00 0.00 H new ATOM 0 HG2 ARG A 15 15.175 16.622 16.562 1.00 0.00 H new ATOM 0 HG3 ARG A 15 14.232 17.119 17.953 1.00 0.00 H new ATOM 0 HD2 ARG A 15 15.812 19.239 16.526 1.00 0.00 H new ATOM 0 HD3 ARG A 15 14.401 18.596 15.708 1.00 0.00 H new ATOM 0 HE ARG A 15 13.276 19.178 18.065 1.00 0.00 H new ATOM 0 HH11 ARG A 15 15.745 21.221 16.533 1.00 0.00 H new ATOM 0 HH12 ARG A 15 14.942 22.691 17.096 1.00 0.00 H new ATOM 0 HH21 ARG A 15 12.295 21.087 18.557 1.00 0.00 H new ATOM 0 HH22 ARG A 15 13.093 22.618 18.180 1.00 0.00 H new ATOM 217 N SER A 16 16.388 16.480 21.448 1.00 0.00 N ATOM 218 CA SER A 16 15.971 15.707 22.627 1.00 0.00 C ATOM 219 C SER A 16 15.277 16.534 23.723 1.00 0.00 C ATOM 220 O SER A 16 14.661 15.949 24.614 1.00 0.00 O ATOM 221 CB SER A 16 17.187 15.010 23.258 1.00 0.00 C ATOM 222 OG SER A 16 17.927 14.264 22.302 1.00 0.00 O ATOM 0 H SER A 16 17.395 16.431 21.293 1.00 0.00 H new ATOM 0 HA SER A 16 15.240 14.992 22.251 1.00 0.00 H new ATOM 0 HB2 SER A 16 17.836 15.757 23.716 1.00 0.00 H new ATOM 0 HB3 SER A 16 16.852 14.347 24.055 1.00 0.00 H new ATOM 0 HG SER A 16 18.692 13.838 22.741 1.00 0.00 H new ATOM 228 N LEU A 17 15.368 17.873 23.699 1.00 0.00 N ATOM 229 CA LEU A 17 14.624 18.786 24.565 1.00 0.00 C ATOM 230 C LEU A 17 13.756 19.786 23.772 1.00 0.00 C ATOM 231 O LEU A 17 13.187 20.714 24.345 1.00 0.00 O ATOM 232 CB LEU A 17 15.474 19.421 25.675 1.00 0.00 C ATOM 233 CG LEU A 17 16.958 19.615 25.422 1.00 0.00 C ATOM 234 CD1 LEU A 17 17.558 20.473 26.538 1.00 0.00 C ATOM 235 CD2 LEU A 17 17.769 18.352 25.303 1.00 0.00 C ATOM 0 H LEU A 17 15.985 18.362 23.051 1.00 0.00 H new ATOM 0 HA LEU A 17 13.913 18.165 25.110 1.00 0.00 H new ATOM 0 HB2 LEU A 17 15.046 20.396 25.905 1.00 0.00 H new ATOM 0 HB3 LEU A 17 15.366 18.807 26.569 1.00 0.00 H new ATOM 0 HG LEU A 17 17.014 20.099 24.447 1.00 0.00 H new ATOM 0 HD11 LEU A 17 18.624 20.613 26.357 1.00 0.00 H new ATOM 0 HD12 LEU A 17 17.063 21.444 26.557 1.00 0.00 H new ATOM 0 HD13 LEU A 17 17.415 19.975 27.497 1.00 0.00 H new ATOM 0 HD21 LEU A 17 18.814 18.606 25.123 1.00 0.00 H new ATOM 0 HD22 LEU A 17 17.689 17.780 26.227 1.00 0.00 H new ATOM 0 HD23 LEU A 17 17.393 17.755 24.472 1.00 0.00 H new ATOM 247 N GLY A 18 13.652 19.621 22.449 1.00 0.00 N ATOM 248 CA GLY A 18 13.066 20.618 21.550 1.00 0.00 C ATOM 249 C GLY A 18 13.949 21.853 21.341 1.00 0.00 C ATOM 250 O GLY A 18 13.441 22.925 21.009 1.00 0.00 O ATOM 0 H GLY A 18 13.976 18.782 21.968 1.00 0.00 H new ATOM 0 HA2 GLY A 18 12.872 20.153 20.583 1.00 0.00 H new ATOM 0 HA3 GLY A 18 12.103 20.934 21.951 1.00 0.00 H new ATOM 254 N LEU A 19 15.259 21.731 21.594 1.00 0.00 N ATOM 255 CA LEU A 19 16.235 22.822 21.462 1.00 0.00 C ATOM 256 C LEU A 19 17.096 22.718 20.193 1.00 0.00 C ATOM 257 O LEU A 19 17.098 21.730 19.457 1.00 0.00 O ATOM 258 CB LEU A 19 17.160 22.871 22.689 1.00 0.00 C ATOM 259 CG LEU A 19 16.555 22.940 24.089 1.00 0.00 C ATOM 260 CD1 LEU A 19 17.303 23.680 25.196 1.00 0.00 C ATOM 261 CD2 LEU A 19 15.135 23.510 24.264 1.00 0.00 C ATOM 0 H LEU A 19 15.679 20.854 21.902 1.00 0.00 H new ATOM 0 HA LEU A 19 15.649 23.738 21.389 1.00 0.00 H new ATOM 0 HB2 LEU A 19 17.797 21.987 22.652 1.00 0.00 H new ATOM 0 HB3 LEU A 19 17.811 23.738 22.572 1.00 0.00 H new ATOM 0 HG LEU A 19 16.603 21.856 24.194 1.00 0.00 H new ATOM 0 HD11 LEU A 19 16.729 23.628 26.121 1.00 0.00 H new ATOM 0 HD12 LEU A 19 18.278 23.218 25.348 1.00 0.00 H new ATOM 0 HD13 LEU A 19 17.437 24.723 24.910 1.00 0.00 H new ATOM 0 HD21 LEU A 19 14.861 23.486 25.319 1.00 0.00 H new ATOM 0 HD22 LEU A 19 15.109 24.539 23.906 1.00 0.00 H new ATOM 0 HD23 LEU A 19 14.429 22.909 23.692 1.00 0.00 H new ATOM 273 N LEU A 20 17.916 23.747 20.026 1.00 0.00 N ATOM 274 CA LEU A 20 18.943 23.904 18.997 1.00 0.00 C ATOM 275 C LEU A 20 20.328 23.739 19.621 1.00 0.00 C ATOM 276 O LEU A 20 20.570 24.254 20.710 1.00 0.00 O ATOM 277 CB LEU A 20 18.813 25.307 18.388 1.00 0.00 C ATOM 278 CG LEU A 20 19.522 25.498 17.039 1.00 0.00 C ATOM 279 CD1 LEU A 20 18.806 24.697 15.949 1.00 0.00 C ATOM 280 CD2 LEU A 20 19.487 26.977 16.666 1.00 0.00 C ATOM 0 H LEU A 20 17.881 24.553 20.649 1.00 0.00 H new ATOM 0 HA LEU A 20 18.814 23.148 18.223 1.00 0.00 H new ATOM 0 HB2 LEU A 20 17.755 25.535 18.260 1.00 0.00 H new ATOM 0 HB3 LEU A 20 19.212 26.033 19.097 1.00 0.00 H new ATOM 0 HG LEU A 20 20.552 25.150 17.124 1.00 0.00 H new ATOM 0 HD11 LEU A 20 19.317 24.840 14.997 1.00 0.00 H new ATOM 0 HD12 LEU A 20 18.815 23.639 16.210 1.00 0.00 H new ATOM 0 HD13 LEU A 20 17.775 25.041 15.862 1.00 0.00 H new ATOM 0 HD21 LEU A 20 19.988 27.123 15.709 1.00 0.00 H new ATOM 0 HD22 LEU A 20 18.451 27.308 16.587 1.00 0.00 H new ATOM 0 HD23 LEU A 20 19.996 27.558 17.435 1.00 0.00 H new ATOM 292 N GLY A 21 21.236 23.046 18.934 1.00 0.00 N ATOM 293 CA GLY A 21 22.608 22.847 19.402 1.00 0.00 C ATOM 294 C GLY A 21 23.533 23.959 18.921 1.00 0.00 C ATOM 295 O GLY A 21 23.721 24.128 17.714 1.00 0.00 O ATOM 0 H GLY A 21 21.041 22.606 18.035 1.00 0.00 H new ATOM 0 HA2 GLY A 21 22.619 22.809 20.491 1.00 0.00 H new ATOM 0 HA3 GLY A 21 22.978 21.886 19.046 1.00 0.00 H new ATOM 299 N LYS A 22 24.135 24.684 19.863 1.00 0.00 N ATOM 300 CA LYS A 22 25.198 25.671 19.614 1.00 0.00 C ATOM 301 C LYS A 22 26.397 25.461 20.518 1.00 0.00 C ATOM 302 O LYS A 22 26.262 25.285 21.726 1.00 0.00 O ATOM 303 CB LYS A 22 24.685 27.099 19.848 1.00 0.00 C ATOM 304 CG LYS A 22 23.577 27.532 18.891 1.00 0.00 C ATOM 305 CD LYS A 22 24.054 27.588 17.438 1.00 0.00 C ATOM 306 CE LYS A 22 22.979 28.134 16.491 1.00 0.00 C ATOM 307 NZ LYS A 22 22.666 29.558 16.761 1.00 0.00 N ATOM 0 H LYS A 22 23.893 24.602 20.851 1.00 0.00 H new ATOM 0 HA LYS A 22 25.499 25.534 18.575 1.00 0.00 H new ATOM 0 HB2 LYS A 22 24.317 27.177 20.871 1.00 0.00 H new ATOM 0 HB3 LYS A 22 25.521 27.793 19.756 1.00 0.00 H new ATOM 0 HG2 LYS A 22 22.740 26.838 18.970 1.00 0.00 H new ATOM 0 HG3 LYS A 22 23.207 28.513 19.188 1.00 0.00 H new ATOM 0 HD2 LYS A 22 24.943 28.215 17.374 1.00 0.00 H new ATOM 0 HD3 LYS A 22 24.345 26.588 17.115 1.00 0.00 H new ATOM 0 HE2 LYS A 22 23.317 28.027 15.460 1.00 0.00 H new ATOM 0 HE3 LYS A 22 22.072 27.539 16.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 22.080 29.937 15.990 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 22.148 29.635 17.660 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 23.550 30.102 16.823 1.00 0.00 H new ATOM 321 N CYS A 23 27.575 25.545 19.922 1.00 0.00 N ATOM 322 CA CYS A 23 28.835 25.539 20.668 1.00 0.00 C ATOM 323 C CYS A 23 29.299 26.944 21.073 1.00 0.00 C ATOM 324 O CYS A 23 29.288 27.872 20.259 1.00 0.00 O ATOM 325 CB CYS A 23 29.913 24.769 19.912 1.00 0.00 C ATOM 326 SG CYS A 23 31.459 24.596 20.835 1.00 0.00 S ATOM 0 H CYS A 23 27.691 25.619 18.911 1.00 0.00 H new ATOM 0 HA CYS A 23 28.647 25.014 21.605 1.00 0.00 H new ATOM 0 HB2 CYS A 23 29.534 23.777 19.665 1.00 0.00 H new ATOM 0 HB3 CYS A 23 30.117 25.276 18.969 1.00 0.00 H new ATOM 0 HG CYS A 23 32.318 23.929 20.122 1.00 0.00 H new ATOM 331 N ILE A 24 29.781 27.057 22.311 1.00 0.00 N ATOM 332 CA ILE A 24 30.534 28.196 22.859 1.00 0.00 C ATOM 333 C ILE A 24 31.776 27.647 23.579 1.00 0.00 C ATOM 334 O ILE A 24 31.650 26.770 24.434 1.00 0.00 O ATOM 335 CB ILE A 24 29.636 29.013 23.823 1.00 0.00 C ATOM 336 CG1 ILE A 24 28.420 29.665 23.124 1.00 0.00 C ATOM 337 CG2 ILE A 24 30.434 30.088 24.585 1.00 0.00 C ATOM 338 CD1 ILE A 24 28.737 30.754 22.086 1.00 0.00 C ATOM 0 H ILE A 24 29.652 26.317 23.001 1.00 0.00 H new ATOM 0 HA ILE A 24 30.849 28.868 22.061 1.00 0.00 H new ATOM 0 HB ILE A 24 29.253 28.283 24.536 1.00 0.00 H new ATOM 0 HG12 ILE A 24 27.846 28.880 22.632 1.00 0.00 H new ATOM 0 HG13 ILE A 24 27.777 30.098 23.890 1.00 0.00 H new ATOM 0 HG21 ILE A 24 29.765 30.636 25.248 1.00 0.00 H new ATOM 0 HG22 ILE A 24 31.218 29.611 25.173 1.00 0.00 H new ATOM 0 HG23 ILE A 24 30.885 30.779 23.873 1.00 0.00 H new ATOM 0 HD11 ILE A 24 27.807 31.136 21.664 1.00 0.00 H new ATOM 0 HD12 ILE A 24 29.279 31.568 22.567 1.00 0.00 H new ATOM 0 HD13 ILE A 24 29.350 30.331 21.290 1.00 0.00 H new ATOM 350 N GLY A 25 32.972 28.151 23.264 1.00 0.00 N ATOM 351 CA GLY A 25 34.224 27.775 23.942 1.00 0.00 C ATOM 352 C GLY A 25 34.501 26.264 24.019 1.00 0.00 C ATOM 353 O GLY A 25 34.717 25.730 25.109 1.00 0.00 O ATOM 0 H GLY A 25 33.104 28.840 22.523 1.00 0.00 H new ATOM 0 HA2 GLY A 25 35.056 28.254 23.426 1.00 0.00 H new ATOM 0 HA3 GLY A 25 34.204 28.176 24.955 1.00 0.00 H new ATOM 357 N GLU A 26 34.425 25.565 22.884 1.00 0.00 N ATOM 358 CA GLU A 26 34.580 24.103 22.742 1.00 0.00 C ATOM 359 C GLU A 26 33.534 23.227 23.475 1.00 0.00 C ATOM 360 O GLU A 26 33.704 22.005 23.545 1.00 0.00 O ATOM 361 CB GLU A 26 36.024 23.645 23.049 1.00 0.00 C ATOM 362 CG GLU A 26 37.110 24.283 22.173 1.00 0.00 C ATOM 363 CD GLU A 26 38.464 23.642 22.484 1.00 0.00 C ATOM 364 OE1 GLU A 26 38.690 22.466 22.109 1.00 0.00 O ATOM 365 OE2 GLU A 26 39.320 24.262 23.157 1.00 0.00 O ATOM 0 H GLU A 26 34.245 26.021 21.989 1.00 0.00 H new ATOM 0 HA GLU A 26 34.369 23.927 21.687 1.00 0.00 H new ATOM 0 HB2 GLU A 26 36.245 23.867 24.093 1.00 0.00 H new ATOM 0 HB3 GLU A 26 36.077 22.562 22.935 1.00 0.00 H new ATOM 0 HG2 GLU A 26 36.866 24.149 21.119 1.00 0.00 H new ATOM 0 HG3 GLU A 26 37.154 25.357 22.356 1.00 0.00 H new ATOM 372 N GLU A 27 32.441 23.792 24.002 1.00 0.00 N ATOM 373 CA GLU A 27 31.348 23.054 24.651 1.00 0.00 C ATOM 374 C GLU A 27 29.958 23.489 24.163 1.00 0.00 C ATOM 375 O GLU A 27 29.620 24.677 24.097 1.00 0.00 O ATOM 376 CB GLU A 27 31.427 23.224 26.172 1.00 0.00 C ATOM 377 CG GLU A 27 32.521 22.391 26.849 1.00 0.00 C ATOM 378 CD GLU A 27 32.272 20.880 26.794 1.00 0.00 C ATOM 379 OE1 GLU A 27 31.191 20.417 27.233 1.00 0.00 O ATOM 380 OE2 GLU A 27 33.180 20.121 26.376 1.00 0.00 O ATOM 0 H GLU A 27 32.287 24.800 23.989 1.00 0.00 H new ATOM 0 HA GLU A 27 31.476 22.006 24.378 1.00 0.00 H new ATOM 0 HB2 GLU A 27 31.597 24.277 26.399 1.00 0.00 H new ATOM 0 HB3 GLU A 27 30.463 22.956 26.605 1.00 0.00 H new ATOM 0 HG2 GLU A 27 33.477 22.610 26.374 1.00 0.00 H new ATOM 0 HG3 GLU A 27 32.606 22.698 27.891 1.00 0.00 H new ATOM 387 N CYS A 28 29.106 22.509 23.875 1.00 0.00 N ATOM 388 CA CYS A 28 27.763 22.731 23.349 1.00 0.00 C ATOM 389 C CYS A 28 26.713 22.973 24.446 1.00 0.00 C ATOM 390 O CYS A 28 26.764 22.389 25.534 1.00 0.00 O ATOM 391 CB CYS A 28 27.366 21.587 22.411 1.00 0.00 C ATOM 392 SG CYS A 28 25.930 21.989 21.386 1.00 0.00 S ATOM 0 H CYS A 28 29.333 21.523 24.003 1.00 0.00 H new ATOM 0 HA CYS A 28 27.790 23.656 22.773 1.00 0.00 H new ATOM 0 HB2 CYS A 28 28.210 21.342 21.766 1.00 0.00 H new ATOM 0 HB3 CYS A 28 27.148 20.698 23.002 1.00 0.00 H new ATOM 397 N LYS A 29 25.733 23.820 24.130 1.00 0.00 N ATOM 398 CA LYS A 29 24.497 24.066 24.883 1.00 0.00 C ATOM 399 C LYS A 29 23.283 23.901 23.962 1.00 0.00 C ATOM 400 O LYS A 29 23.347 24.226 22.774 1.00 0.00 O ATOM 401 CB LYS A 29 24.577 25.475 25.495 1.00 0.00 C ATOM 402 CG LYS A 29 23.492 25.818 26.531 1.00 0.00 C ATOM 403 CD LYS A 29 23.565 25.019 27.844 1.00 0.00 C ATOM 404 CE LYS A 29 24.896 25.247 28.573 1.00 0.00 C ATOM 405 NZ LYS A 29 24.862 24.759 29.968 1.00 0.00 N ATOM 0 H LYS A 29 25.782 24.391 23.286 1.00 0.00 H new ATOM 0 HA LYS A 29 24.382 23.343 25.691 1.00 0.00 H new ATOM 0 HB2 LYS A 29 25.553 25.591 25.967 1.00 0.00 H new ATOM 0 HB3 LYS A 29 24.525 26.205 24.687 1.00 0.00 H new ATOM 0 HG2 LYS A 29 23.560 26.880 26.766 1.00 0.00 H new ATOM 0 HG3 LYS A 29 22.514 25.653 26.078 1.00 0.00 H new ATOM 0 HD2 LYS A 29 22.740 25.310 28.494 1.00 0.00 H new ATOM 0 HD3 LYS A 29 23.444 23.957 27.631 1.00 0.00 H new ATOM 0 HE2 LYS A 29 25.695 24.740 28.032 1.00 0.00 H new ATOM 0 HE3 LYS A 29 25.133 26.311 28.568 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 25.782 24.934 30.420 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 24.117 25.260 30.493 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 24.662 23.738 29.974 1.00 0.00 H new ATOM 419 N CYS A 30 22.169 23.438 24.516 1.00 0.00 N ATOM 420 CA CYS A 30 20.883 23.418 23.880 1.00 0.00 C ATOM 421 C CYS A 30 20.173 24.714 24.271 1.00 0.00 C ATOM 422 O CYS A 30 20.044 25.006 25.463 1.00 0.00 O ATOM 423 CB CYS A 30 20.216 22.127 24.339 1.00 0.00 C ATOM 424 SG CYS A 30 21.140 20.597 24.051 1.00 0.00 S ATOM 0 H CYS A 30 22.150 23.053 25.460 1.00 0.00 H new ATOM 0 HA CYS A 30 20.889 23.402 22.790 1.00 0.00 H new ATOM 0 HB2 CYS A 30 20.014 22.208 25.407 1.00 0.00 H new ATOM 0 HB3 CYS A 30 19.252 22.043 23.837 1.00 0.00 H new ATOM 429 N VAL A 31 19.723 25.481 23.278 1.00 0.00 N ATOM 430 CA VAL A 31 18.933 26.712 23.456 1.00 0.00 C ATOM 431 C VAL A 31 17.582 26.604 22.729 1.00 0.00 C ATOM 432 O VAL A 31 17.513 25.957 21.685 1.00 0.00 O ATOM 433 CB VAL A 31 19.704 27.968 23.028 1.00 0.00 C ATOM 434 CG1 VAL A 31 20.961 28.163 23.888 1.00 0.00 C ATOM 435 CG2 VAL A 31 20.122 27.929 21.553 1.00 0.00 C ATOM 0 H VAL A 31 19.900 25.262 22.298 1.00 0.00 H new ATOM 0 HA VAL A 31 18.737 26.819 24.523 1.00 0.00 H new ATOM 0 HB VAL A 31 19.018 28.803 23.171 1.00 0.00 H new ATOM 0 HG11 VAL A 31 21.488 29.060 23.563 1.00 0.00 H new ATOM 0 HG12 VAL A 31 20.673 28.270 24.934 1.00 0.00 H new ATOM 0 HG13 VAL A 31 21.615 27.298 23.778 1.00 0.00 H new ATOM 0 HG21 VAL A 31 20.664 28.842 21.304 1.00 0.00 H new ATOM 0 HG22 VAL A 31 20.765 27.066 21.380 1.00 0.00 H new ATOM 0 HG23 VAL A 31 19.234 27.851 20.925 1.00 0.00 H new ATOM 445 N PRO A 32 16.482 27.153 23.266 1.00 0.00 N ATOM 446 CA PRO A 32 15.135 26.760 22.864 1.00 0.00 C ATOM 447 C PRO A 32 14.753 27.171 21.449 1.00 0.00 C ATOM 448 O PRO A 32 14.695 28.363 21.127 1.00 0.00 O ATOM 449 CB PRO A 32 14.183 27.314 23.927 1.00 0.00 C ATOM 450 CG PRO A 32 14.988 28.406 24.621 1.00 0.00 C ATOM 451 CD PRO A 32 16.427 27.912 24.497 1.00 0.00 C ATOM 0 HA PRO A 32 15.075 25.673 22.815 1.00 0.00 H new ATOM 0 HB2 PRO A 32 13.274 27.714 23.477 1.00 0.00 H new ATOM 0 HB3 PRO A 32 13.876 26.539 24.629 1.00 0.00 H new ATOM 0 HG2 PRO A 32 14.852 29.374 24.139 1.00 0.00 H new ATOM 0 HG3 PRO A 32 14.691 28.524 25.663 1.00 0.00 H new ATOM 0 HD2 PRO A 32 17.126 28.748 24.472 1.00 0.00 H new ATOM 0 HD3 PRO A 32 16.702 27.292 25.350 1.00 0.00 H new ATOM 459 N TYR A 33 14.432 26.151 20.642 1.00 0.00 N ATOM 460 CA TYR A 33 13.851 26.300 19.285 1.00 0.00 C ATOM 461 C TYR A 33 12.685 25.337 19.002 1.00 0.00 C ATOM 462 O TYR A 33 11.568 25.637 19.485 1.00 0.00 O ATOM 463 CB TYR A 33 14.964 26.265 18.221 1.00 0.00 C ATOM 464 CG TYR A 33 15.666 27.596 17.968 1.00 0.00 C ATOM 465 CD1 TYR A 33 16.732 28.023 18.787 1.00 0.00 C ATOM 466 CD2 TYR A 33 15.254 28.413 16.893 1.00 0.00 C ATOM 467 CE1 TYR A 33 17.395 29.241 18.522 1.00 0.00 C ATOM 468 CE2 TYR A 33 15.915 29.631 16.624 1.00 0.00 C ATOM 469 CZ TYR A 33 16.995 30.042 17.433 1.00 0.00 C ATOM 470 OH TYR A 33 17.643 31.214 17.179 1.00 0.00 O ATOM 471 OXT TYR A 33 12.814 24.370 18.218 1.00 0.00 O ATOM 0 H TYR A 33 14.568 25.177 20.912 1.00 0.00 H new ATOM 0 HA TYR A 33 13.383 27.283 19.233 1.00 0.00 H new ATOM 0 HB2 TYR A 33 15.711 25.531 18.524 1.00 0.00 H new ATOM 0 HB3 TYR A 33 14.535 25.915 17.282 1.00 0.00 H new ATOM 0 HD1 TYR A 33 17.043 27.414 19.623 1.00 0.00 H new ATOM 0 HD2 TYR A 33 14.427 28.104 16.272 1.00 0.00 H new ATOM 0 HE1 TYR A 33 18.210 29.560 19.155 1.00 0.00 H new ATOM 0 HE2 TYR A 33 15.594 30.249 15.798 1.00 0.00 H new ATOM 0 HH TYR A 33 17.245 31.644 16.393 1.00 0.00 H new