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= 0.625 K(o=0.63,f=-6.6!) USER MOD Single : A 13 SER OG : rot 78:sc= 1.24 USER MOD Single : A 16 SER OG : rot 180:sc=0.000301 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 CYS SG : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 165:sc= 1.24 (180deg=1.09) USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 61 N ASN A 6 21.655 17.212 26.240 1.00 0.00 N ATOM 62 CA ASN A 6 20.216 17.069 26.477 1.00 0.00 C ATOM 63 C ASN A 6 19.507 17.636 25.240 1.00 0.00 C ATOM 64 O ASN A 6 19.644 18.830 24.981 1.00 0.00 O ATOM 65 CB ASN A 6 19.810 17.865 27.736 1.00 0.00 C ATOM 66 CG ASN A 6 18.319 17.866 27.980 1.00 0.00 C ATOM 67 OD1 ASN A 6 17.628 18.834 27.719 1.00 0.00 O ATOM 68 ND2 ASN A 6 17.778 16.789 28.489 1.00 0.00 N ATOM 0 HA ASN A 6 19.943 16.026 26.639 1.00 0.00 H new ATOM 0 HB2 ASN A 6 20.314 17.442 28.605 1.00 0.00 H new ATOM 0 HB3 ASN A 6 20.157 18.894 27.636 1.00 0.00 H new ATOM 0 HD21 ASN A 6 16.774 16.758 28.668 1.00 0.00 H new ATOM 0 HD22 ASN A 6 18.360 15.980 28.706 1.00 0.00 H new ATOM 75 N LEU A 7 18.755 16.834 24.481 1.00 0.00 N ATOM 76 CA LEU A 7 18.177 17.290 23.210 1.00 0.00 C ATOM 77 C LEU A 7 17.254 18.500 23.388 1.00 0.00 C ATOM 78 O LEU A 7 17.361 19.439 22.606 1.00 0.00 O ATOM 79 CB LEU A 7 17.467 16.115 22.518 1.00 0.00 C ATOM 80 CG LEU A 7 16.841 16.462 21.150 1.00 0.00 C ATOM 81 CD1 LEU A 7 17.820 17.124 20.177 1.00 0.00 C ATOM 82 CD2 LEU A 7 16.323 15.183 20.494 1.00 0.00 C ATOM 0 H LEU A 7 18.532 15.868 24.722 1.00 0.00 H new ATOM 0 HA LEU A 7 18.988 17.634 22.568 1.00 0.00 H new ATOM 0 HB2 LEU A 7 18.183 15.304 22.381 1.00 0.00 H new ATOM 0 HB3 LEU A 7 16.684 15.741 23.177 1.00 0.00 H new ATOM 0 HG LEU A 7 16.042 17.175 21.353 1.00 0.00 H new ATOM 0 HD11 LEU A 7 17.310 17.339 19.238 1.00 0.00 H new ATOM 0 HD12 LEU A 7 18.191 18.053 20.610 1.00 0.00 H new ATOM 0 HD13 LEU A 7 18.657 16.452 19.990 1.00 0.00 H new ATOM 0 HD21 LEU A 7 15.880 15.423 19.528 1.00 0.00 H new ATOM 0 HD22 LEU A 7 17.149 14.487 20.351 1.00 0.00 H new ATOM 0 HD23 LEU A 7 15.569 14.725 21.135 1.00 0.00 H new ATOM 94 N ALA A 8 16.422 18.544 24.431 1.00 0.00 N ATOM 95 CA ALA A 8 15.545 19.688 24.670 1.00 0.00 C ATOM 96 C ALA A 8 16.332 21.000 24.881 1.00 0.00 C ATOM 97 O ALA A 8 16.052 21.992 24.202 1.00 0.00 O ATOM 98 CB ALA A 8 14.619 19.371 25.842 1.00 0.00 C ATOM 0 H ALA A 8 16.339 17.799 25.123 1.00 0.00 H new ATOM 0 HA ALA A 8 14.940 19.858 23.779 1.00 0.00 H new ATOM 0 HB1 ALA A 8 13.961 20.221 26.026 1.00 0.00 H new ATOM 0 HB2 ALA A 8 14.019 18.493 25.604 1.00 0.00 H new ATOM 0 HB3 ALA A 8 15.215 19.173 26.733 1.00 0.00 H new ATOM 104 N ARG A 9 17.364 20.999 25.745 1.00 0.00 N ATOM 105 CA ARG A 9 18.302 22.097 25.950 1.00 0.00 C ATOM 106 C ARG A 9 19.070 22.465 24.682 1.00 0.00 C ATOM 107 O ARG A 9 19.287 23.642 24.404 1.00 0.00 O ATOM 108 CB ARG A 9 19.285 21.588 27.012 1.00 0.00 C ATOM 109 CG ARG A 9 20.218 22.671 27.536 1.00 0.00 C ATOM 110 CD ARG A 9 21.685 22.210 27.541 1.00 0.00 C ATOM 111 NE ARG A 9 22.602 23.347 27.727 1.00 0.00 N ATOM 112 CZ ARG A 9 23.870 23.410 27.365 1.00 0.00 C ATOM 113 NH1 ARG A 9 24.547 22.393 26.915 1.00 0.00 N ATOM 114 NH2 ARG A 9 24.482 24.548 27.458 1.00 0.00 N ATOM 0 H ARG A 9 17.568 20.196 26.340 1.00 0.00 H new ATOM 0 HA ARG A 9 17.767 22.999 26.248 1.00 0.00 H new ATOM 0 HB2 ARG A 9 18.723 21.168 27.846 1.00 0.00 H new ATOM 0 HB3 ARG A 9 19.880 20.779 26.589 1.00 0.00 H new ATOM 0 HG2 ARG A 9 20.120 23.564 26.919 1.00 0.00 H new ATOM 0 HG3 ARG A 9 19.921 22.948 28.547 1.00 0.00 H new ATOM 0 HD2 ARG A 9 21.837 21.483 28.339 1.00 0.00 H new ATOM 0 HD3 ARG A 9 21.913 21.706 26.602 1.00 0.00 H new ATOM 0 HE ARG A 9 22.217 24.174 28.184 1.00 0.00 H new ATOM 0 HH11 ARG A 9 24.099 21.481 26.826 1.00 0.00 H new ATOM 0 HH12 ARG A 9 25.526 22.508 26.652 1.00 0.00 H new ATOM 0 HH21 ARG A 9 23.984 25.368 27.804 1.00 0.00 H new ATOM 0 HH22 ARG A 9 25.462 24.624 27.185 1.00 0.00 H new ATOM 128 N CYS A 10 19.534 21.458 23.952 1.00 0.00 N ATOM 129 CA CYS A 10 20.462 21.592 22.842 1.00 0.00 C ATOM 130 C CYS A 10 19.760 22.092 21.587 1.00 0.00 C ATOM 131 O CYS A 10 20.255 23.024 20.976 1.00 0.00 O ATOM 132 CB CYS A 10 21.171 20.260 22.595 1.00 0.00 C ATOM 133 SG CYS A 10 22.691 20.401 21.621 1.00 0.00 S ATOM 0 H CYS A 10 19.262 20.490 24.126 1.00 0.00 H new ATOM 0 HA CYS A 10 21.211 22.340 23.103 1.00 0.00 H new ATOM 0 HB2 CYS A 10 21.409 19.804 23.556 1.00 0.00 H new ATOM 0 HB3 CYS A 10 20.485 19.585 22.083 1.00 0.00 H new ATOM 138 N GLU A 11 18.576 21.585 21.243 1.00 0.00 N ATOM 139 CA GLU A 11 17.778 22.157 20.151 1.00 0.00 C ATOM 140 C GLU A 11 17.451 23.636 20.418 1.00 0.00 C ATOM 141 O GLU A 11 17.665 24.473 19.542 1.00 0.00 O ATOM 142 CB GLU A 11 16.501 21.336 19.910 1.00 0.00 C ATOM 143 CG GLU A 11 16.700 20.289 18.803 1.00 0.00 C ATOM 144 CD GLU A 11 16.562 20.930 17.422 1.00 0.00 C ATOM 145 OE1 GLU A 11 17.556 21.473 16.903 1.00 0.00 O ATOM 146 OE2 GLU A 11 15.429 21.032 16.885 1.00 0.00 O ATOM 0 H GLU A 11 18.147 20.781 21.702 1.00 0.00 H new ATOM 0 HA GLU A 11 18.376 22.112 19.241 1.00 0.00 H new ATOM 0 HB2 GLU A 11 16.209 20.838 20.834 1.00 0.00 H new ATOM 0 HB3 GLU A 11 15.685 22.004 19.636 1.00 0.00 H new ATOM 0 HG2 GLU A 11 17.685 19.832 18.901 1.00 0.00 H new ATOM 0 HG3 GLU A 11 15.966 19.491 18.914 1.00 0.00 H new ATOM 153 N LEU A 12 17.042 23.990 21.647 1.00 0.00 N ATOM 154 CA LEU A 12 16.790 25.382 22.053 1.00 0.00 C ATOM 155 C LEU A 12 18.054 26.258 22.037 1.00 0.00 C ATOM 156 O LEU A 12 17.977 27.419 21.634 1.00 0.00 O ATOM 157 CB LEU A 12 16.146 25.405 23.454 1.00 0.00 C ATOM 158 CG LEU A 12 14.681 24.928 23.507 1.00 0.00 C ATOM 159 CD1 LEU A 12 14.219 24.840 24.962 1.00 0.00 C ATOM 160 CD2 LEU A 12 13.724 25.863 22.763 1.00 0.00 C ATOM 0 H LEU A 12 16.876 23.313 22.392 1.00 0.00 H new ATOM 0 HA LEU A 12 16.109 25.809 21.317 1.00 0.00 H new ATOM 0 HB2 LEU A 12 16.740 24.780 24.120 1.00 0.00 H new ATOM 0 HB3 LEU A 12 16.195 26.422 23.843 1.00 0.00 H new ATOM 0 HG LEU A 12 14.655 23.953 23.020 1.00 0.00 H new ATOM 0 HD11 LEU A 12 13.183 24.503 24.995 1.00 0.00 H new ATOM 0 HD12 LEU A 12 14.849 24.132 25.501 1.00 0.00 H new ATOM 0 HD13 LEU A 12 14.296 25.822 25.428 1.00 0.00 H new ATOM 0 HD21 LEU A 12 12.708 25.476 22.835 1.00 0.00 H new ATOM 0 HD22 LEU A 12 13.766 26.857 23.209 1.00 0.00 H new ATOM 0 HD23 LEU A 12 14.016 25.923 21.715 1.00 0.00 H new ATOM 172 N SER A 13 19.208 25.723 22.446 1.00 0.00 N ATOM 173 CA SER A 13 20.496 26.442 22.502 1.00 0.00 C ATOM 174 C SER A 13 21.177 26.560 21.139 1.00 0.00 C ATOM 175 O SER A 13 21.826 27.571 20.866 1.00 0.00 O ATOM 176 CB SER A 13 21.459 25.757 23.476 1.00 0.00 C ATOM 177 OG SER A 13 20.920 25.754 24.784 1.00 0.00 O ATOM 0 H SER A 13 19.280 24.754 22.756 1.00 0.00 H new ATOM 0 HA SER A 13 20.259 27.448 22.847 1.00 0.00 H new ATOM 0 HB2 SER A 13 21.647 24.734 23.151 1.00 0.00 H new ATOM 0 HB3 SER A 13 22.418 26.274 23.473 1.00 0.00 H new ATOM 0 HG SER A 13 20.245 25.048 24.858 1.00 0.00 H new ATOM 183 N CYS A 14 21.005 25.571 20.258 1.00 0.00 N ATOM 184 CA CYS A 14 21.410 25.675 18.853 1.00 0.00 C ATOM 185 C CYS A 14 20.457 26.601 18.066 1.00 0.00 C ATOM 186 O CYS A 14 20.913 27.290 17.152 1.00 0.00 O ATOM 187 CB CYS A 14 21.563 24.280 18.220 1.00 0.00 C ATOM 188 SG CYS A 14 22.685 23.140 19.083 1.00 0.00 S ATOM 0 H CYS A 14 20.581 24.675 20.498 1.00 0.00 H new ATOM 0 HA CYS A 14 22.394 26.143 18.806 1.00 0.00 H new ATOM 0 HB2 CYS A 14 20.578 23.817 18.163 1.00 0.00 H new ATOM 0 HB3 CYS A 14 21.917 24.403 17.196 1.00 0.00 H new ATOM 193 N ARG A 15 19.178 26.744 18.467 1.00 0.00 N ATOM 194 CA ARG A 15 18.265 27.790 17.955 1.00 0.00 C ATOM 195 C ARG A 15 18.776 29.208 18.217 1.00 0.00 C ATOM 196 O ARG A 15 18.623 30.075 17.357 1.00 0.00 O ATOM 197 CB ARG A 15 16.858 27.647 18.573 1.00 0.00 C ATOM 198 CG ARG A 15 15.754 28.022 17.571 1.00 0.00 C ATOM 199 CD ARG A 15 15.112 26.786 16.930 1.00 0.00 C ATOM 200 NE ARG A 15 16.112 25.927 16.263 1.00 0.00 N ATOM 201 CZ ARG A 15 16.270 24.626 16.425 1.00 0.00 C ATOM 202 NH1 ARG A 15 15.405 23.872 17.040 1.00 0.00 N ATOM 203 NH2 ARG A 15 17.317 24.021 15.962 1.00 0.00 N ATOM 0 H ARG A 15 18.745 26.134 19.160 1.00 0.00 H new ATOM 0 HA ARG A 15 18.219 27.640 16.876 1.00 0.00 H new ATOM 0 HB2 ARG A 15 16.711 26.620 18.909 1.00 0.00 H new ATOM 0 HB3 ARG A 15 16.781 28.284 19.454 1.00 0.00 H new ATOM 0 HG2 ARG A 15 14.987 28.606 18.080 1.00 0.00 H new ATOM 0 HG3 ARG A 15 16.174 28.658 16.791 1.00 0.00 H new ATOM 0 HD2 ARG A 15 14.591 26.210 17.695 1.00 0.00 H new ATOM 0 HD3 ARG A 15 14.363 27.102 16.204 1.00 0.00 H new ATOM 0 HE ARG A 15 16.746 26.387 15.610 1.00 0.00 H new ATOM 0 HH11 ARG A 15 14.554 24.282 17.425 1.00 0.00 H new ATOM 0 HH12 ARG A 15 15.578 22.871 17.136 1.00 0.00 H new ATOM 0 HH21 ARG A 15 18.033 24.550 15.465 1.00 0.00 H new ATOM 0 HH22 ARG A 15 17.425 23.016 16.095 1.00 0.00 H new ATOM 217 N SER A 16 19.430 29.431 19.360 1.00 0.00 N ATOM 218 CA SER A 16 20.079 30.705 19.707 1.00 0.00 C ATOM 219 C SER A 16 21.235 31.070 18.761 1.00 0.00 C ATOM 220 O SER A 16 21.602 32.241 18.667 1.00 0.00 O ATOM 221 CB SER A 16 20.601 30.671 21.152 1.00 0.00 C ATOM 222 OG SER A 16 19.660 30.088 22.036 1.00 0.00 O ATOM 0 H SER A 16 19.527 28.721 20.085 1.00 0.00 H new ATOM 0 HA SER A 16 19.312 31.472 19.602 1.00 0.00 H new ATOM 0 HB2 SER A 16 21.533 30.107 21.189 1.00 0.00 H new ATOM 0 HB3 SER A 16 20.829 31.685 21.480 1.00 0.00 H new ATOM 0 HG SER A 16 20.026 30.081 22.945 1.00 0.00 H new ATOM 228 N LEU A 17 21.789 30.088 18.037 1.00 0.00 N ATOM 229 CA LEU A 17 22.788 30.276 16.975 1.00 0.00 C ATOM 230 C LEU A 17 22.162 30.219 15.562 1.00 0.00 C ATOM 231 O LEU A 17 22.687 30.838 14.638 1.00 0.00 O ATOM 232 CB LEU A 17 23.873 29.191 17.096 1.00 0.00 C ATOM 233 CG LEU A 17 24.510 28.937 18.464 1.00 0.00 C ATOM 234 CD1 LEU A 17 25.681 27.962 18.345 1.00 0.00 C ATOM 235 CD2 LEU A 17 25.004 30.206 19.164 1.00 0.00 C ATOM 0 H LEU A 17 21.546 29.108 18.179 1.00 0.00 H new ATOM 0 HA LEU A 17 23.221 31.268 17.104 1.00 0.00 H new ATOM 0 HB2 LEU A 17 23.440 28.251 16.754 1.00 0.00 H new ATOM 0 HB3 LEU A 17 24.673 29.445 16.401 1.00 0.00 H new ATOM 0 HG LEU A 17 23.712 28.514 19.074 1.00 0.00 H new ATOM 0 HD11 LEU A 17 26.118 27.797 19.330 1.00 0.00 H new ATOM 0 HD12 LEU A 17 25.325 27.014 17.942 1.00 0.00 H new ATOM 0 HD13 LEU A 17 26.436 28.379 17.678 1.00 0.00 H new ATOM 0 HD21 LEU A 17 25.442 29.943 20.127 1.00 0.00 H new ATOM 0 HD22 LEU A 17 25.756 30.694 18.544 1.00 0.00 H new ATOM 0 HD23 LEU A 17 24.166 30.885 19.320 1.00 0.00 H new ATOM 247 N GLY A 18 21.046 29.501 15.400 1.00 0.00 N ATOM 248 CA GLY A 18 20.287 29.344 14.148 1.00 0.00 C ATOM 249 C GLY A 18 20.434 27.986 13.438 1.00 0.00 C ATOM 250 O GLY A 18 20.132 27.905 12.245 1.00 0.00 O ATOM 0 H GLY A 18 20.624 28.987 16.174 1.00 0.00 H new ATOM 0 HA2 GLY A 18 19.231 29.507 14.363 1.00 0.00 H new ATOM 0 HA3 GLY A 18 20.596 30.129 13.457 1.00 0.00 H new ATOM 254 N LEU A 19 20.904 26.934 14.122 1.00 0.00 N ATOM 255 CA LEU A 19 21.187 25.606 13.544 1.00 0.00 C ATOM 256 C LEU A 19 20.648 24.441 14.406 1.00 0.00 C ATOM 257 O LEU A 19 19.969 24.675 15.406 1.00 0.00 O ATOM 258 CB LEU A 19 22.685 25.492 13.174 1.00 0.00 C ATOM 259 CG LEU A 19 23.695 25.562 14.337 1.00 0.00 C ATOM 260 CD1 LEU A 19 24.959 24.778 13.986 1.00 0.00 C ATOM 261 CD2 LEU A 19 24.153 26.983 14.654 1.00 0.00 C ATOM 0 H LEU A 19 21.105 26.981 15.121 1.00 0.00 H new ATOM 0 HA LEU A 19 20.627 25.511 12.614 1.00 0.00 H new ATOM 0 HB2 LEU A 19 22.835 24.548 12.650 1.00 0.00 H new ATOM 0 HB3 LEU A 19 22.923 26.289 12.469 1.00 0.00 H new ATOM 0 HG LEU A 19 23.171 25.148 15.199 1.00 0.00 H new ATOM 0 HD11 LEU A 19 25.664 24.835 14.815 1.00 0.00 H new ATOM 0 HD12 LEU A 19 24.701 23.735 13.800 1.00 0.00 H new ATOM 0 HD13 LEU A 19 25.415 25.204 13.092 1.00 0.00 H new ATOM 0 HD21 LEU A 19 24.862 26.961 15.481 1.00 0.00 H new ATOM 0 HD22 LEU A 19 24.633 27.415 13.776 1.00 0.00 H new ATOM 0 HD23 LEU A 19 23.291 27.590 14.931 1.00 0.00 H new ATOM 273 N LEU A 20 20.896 23.191 13.995 1.00 0.00 N ATOM 274 CA LEU A 20 20.241 21.966 14.492 1.00 0.00 C ATOM 275 C LEU A 20 20.997 21.324 15.674 1.00 0.00 C ATOM 276 O LEU A 20 22.225 21.268 15.658 1.00 0.00 O ATOM 277 CB LEU A 20 20.126 21.006 13.290 1.00 0.00 C ATOM 278 CG LEU A 20 19.345 19.700 13.520 1.00 0.00 C ATOM 279 CD1 LEU A 20 17.845 19.943 13.681 1.00 0.00 C ATOM 280 CD2 LEU A 20 19.537 18.783 12.311 1.00 0.00 C ATOM 0 H LEU A 20 21.590 22.993 13.274 1.00 0.00 H new ATOM 0 HA LEU A 20 19.256 22.205 14.893 1.00 0.00 H new ATOM 0 HB2 LEU A 20 19.654 21.545 12.469 1.00 0.00 H new ATOM 0 HB3 LEU A 20 21.133 20.747 12.964 1.00 0.00 H new ATOM 0 HG LEU A 20 19.728 19.252 14.437 1.00 0.00 H new ATOM 0 HD11 LEU A 20 17.337 18.992 13.841 1.00 0.00 H new ATOM 0 HD12 LEU A 20 17.672 20.595 14.537 1.00 0.00 H new ATOM 0 HD13 LEU A 20 17.454 20.416 12.780 1.00 0.00 H new ATOM 0 HD21 LEU A 20 18.986 17.855 12.467 1.00 0.00 H new ATOM 0 HD22 LEU A 20 19.165 19.280 11.415 1.00 0.00 H new ATOM 0 HD23 LEU A 20 20.597 18.560 12.188 1.00 0.00 H new ATOM 292 N GLY A 21 20.278 20.806 16.675 1.00 0.00 N ATOM 293 CA GLY A 21 20.844 20.198 17.888 1.00 0.00 C ATOM 294 C GLY A 21 21.072 18.679 17.835 1.00 0.00 C ATOM 295 O GLY A 21 20.255 17.918 17.307 1.00 0.00 O ATOM 0 H GLY A 21 19.258 20.797 16.666 1.00 0.00 H new ATOM 0 HA2 GLY A 21 21.797 20.681 18.102 1.00 0.00 H new ATOM 0 HA3 GLY A 21 20.180 20.417 18.724 1.00 0.00 H new ATOM 299 N LYS A 22 22.187 18.242 18.436 1.00 0.00 N ATOM 300 CA LYS A 22 22.636 16.853 18.614 1.00 0.00 C ATOM 301 C LYS A 22 23.342 16.618 19.966 1.00 0.00 C ATOM 302 O LYS A 22 23.627 17.554 20.717 1.00 0.00 O ATOM 303 CB LYS A 22 23.561 16.494 17.427 1.00 0.00 C ATOM 304 CG LYS A 22 23.297 15.089 16.869 1.00 0.00 C ATOM 305 CD LYS A 22 21.953 14.982 16.133 1.00 0.00 C ATOM 306 CE LYS A 22 21.980 15.669 14.763 1.00 0.00 C ATOM 307 NZ LYS A 22 20.882 15.182 13.896 1.00 0.00 N ATOM 0 H LYS A 22 22.851 18.901 18.842 1.00 0.00 H new ATOM 0 HA LYS A 22 21.763 16.201 18.628 1.00 0.00 H new ATOM 0 HB2 LYS A 22 23.425 17.227 16.632 1.00 0.00 H new ATOM 0 HB3 LYS A 22 24.600 16.562 17.749 1.00 0.00 H new ATOM 0 HG2 LYS A 22 24.102 14.817 16.186 1.00 0.00 H new ATOM 0 HG3 LYS A 22 23.316 14.369 17.687 1.00 0.00 H new ATOM 0 HD2 LYS A 22 21.695 13.931 16.004 1.00 0.00 H new ATOM 0 HD3 LYS A 22 21.170 15.429 16.745 1.00 0.00 H new ATOM 0 HE2 LYS A 22 21.893 16.748 14.893 1.00 0.00 H new ATOM 0 HE3 LYS A 22 22.939 15.483 14.279 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 20.926 15.665 12.976 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 20.981 14.156 13.754 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 19.967 15.382 14.349 1.00 0.00 H new ATOM 321 N CYS A 23 23.666 15.362 20.270 1.00 0.00 N ATOM 322 CA CYS A 23 24.435 14.940 21.449 1.00 0.00 C ATOM 323 C CYS A 23 25.636 14.086 21.039 1.00 0.00 C ATOM 324 O CYS A 23 25.530 13.279 20.113 1.00 0.00 O ATOM 325 CB CYS A 23 23.525 14.141 22.390 1.00 0.00 C ATOM 326 SG CYS A 23 24.297 13.371 23.839 1.00 0.00 S ATOM 0 H CYS A 23 23.391 14.576 19.681 1.00 0.00 H new ATOM 0 HA CYS A 23 24.807 15.828 21.961 1.00 0.00 H new ATOM 0 HB2 CYS A 23 22.736 14.806 22.742 1.00 0.00 H new ATOM 0 HB3 CYS A 23 23.043 13.356 21.807 1.00 0.00 H new ATOM 0 HG CYS A 23 23.393 12.739 24.528 1.00 0.00 H new ATOM 331 N ILE A 24 26.756 14.216 21.756 1.00 0.00 N ATOM 332 CA ILE A 24 27.891 13.283 21.696 1.00 0.00 C ATOM 333 C ILE A 24 28.356 12.995 23.130 1.00 0.00 C ATOM 334 O ILE A 24 28.806 13.913 23.822 1.00 0.00 O ATOM 335 CB ILE A 24 29.051 13.850 20.833 1.00 0.00 C ATOM 336 CG1 ILE A 24 28.587 14.280 19.421 1.00 0.00 C ATOM 337 CG2 ILE A 24 30.182 12.805 20.732 1.00 0.00 C ATOM 338 CD1 ILE A 24 29.679 14.941 18.572 1.00 0.00 C ATOM 0 H ILE A 24 26.905 14.987 22.408 1.00 0.00 H new ATOM 0 HA ILE A 24 27.574 12.357 21.217 1.00 0.00 H new ATOM 0 HB ILE A 24 29.420 14.748 21.329 1.00 0.00 H new ATOM 0 HG12 ILE A 24 28.212 13.404 18.892 1.00 0.00 H new ATOM 0 HG13 ILE A 24 27.752 14.973 19.521 1.00 0.00 H new ATOM 0 HG21 ILE A 24 30.995 13.206 20.126 1.00 0.00 H new ATOM 0 HG22 ILE A 24 30.554 12.574 21.730 1.00 0.00 H new ATOM 0 HG23 ILE A 24 29.798 11.896 20.269 1.00 0.00 H new ATOM 0 HD11 ILE A 24 29.270 15.211 17.599 1.00 0.00 H new ATOM 0 HD12 ILE A 24 30.039 15.838 19.076 1.00 0.00 H new ATOM 0 HD13 ILE A 24 30.506 14.244 18.437 1.00 0.00 H new ATOM 350 N GLY A 25 28.291 11.741 23.586 1.00 0.00 N ATOM 351 CA GLY A 25 28.857 11.294 24.869 1.00 0.00 C ATOM 352 C GLY A 25 28.089 11.776 26.101 1.00 0.00 C ATOM 353 O GLY A 25 27.317 11.031 26.710 1.00 0.00 O ATOM 0 H GLY A 25 27.835 10.991 23.066 1.00 0.00 H new ATOM 0 HA2 GLY A 25 28.888 10.204 24.879 1.00 0.00 H new ATOM 0 HA3 GLY A 25 29.887 11.643 24.939 1.00 0.00 H new ATOM 357 N GLU A 26 28.353 13.029 26.462 1.00 0.00 N ATOM 358 CA GLU A 26 27.728 13.807 27.541 1.00 0.00 C ATOM 359 C GLU A 26 27.725 15.330 27.234 1.00 0.00 C ATOM 360 O GLU A 26 27.554 16.166 28.125 1.00 0.00 O ATOM 361 CB GLU A 26 28.351 13.445 28.896 1.00 0.00 C ATOM 362 CG GLU A 26 29.834 13.772 28.937 1.00 0.00 C ATOM 363 CD GLU A 26 30.475 13.299 30.243 1.00 0.00 C ATOM 364 OE1 GLU A 26 30.225 13.907 31.310 1.00 0.00 O ATOM 365 OE2 GLU A 26 31.220 12.292 30.238 1.00 0.00 O ATOM 0 H GLU A 26 29.064 13.574 25.973 1.00 0.00 H new ATOM 0 HA GLU A 26 26.675 13.534 27.603 1.00 0.00 H new ATOM 0 HB2 GLU A 26 27.837 13.987 29.690 1.00 0.00 H new ATOM 0 HB3 GLU A 26 28.207 12.382 29.091 1.00 0.00 H new ATOM 0 HG2 GLU A 26 30.336 13.300 28.092 1.00 0.00 H new ATOM 0 HG3 GLU A 26 29.974 14.848 28.830 1.00 0.00 H new ATOM 372 N GLU A 27 27.906 15.706 25.962 1.00 0.00 N ATOM 373 CA GLU A 27 27.988 17.074 25.440 1.00 0.00 C ATOM 374 C GLU A 27 26.899 17.376 24.392 1.00 0.00 C ATOM 375 O GLU A 27 26.535 16.519 23.585 1.00 0.00 O ATOM 376 CB GLU A 27 29.381 17.253 24.825 1.00 0.00 C ATOM 377 CG GLU A 27 29.579 18.618 24.171 1.00 0.00 C ATOM 378 CD GLU A 27 31.058 18.951 23.988 1.00 0.00 C ATOM 379 OE1 GLU A 27 31.713 19.299 24.997 1.00 0.00 O ATOM 380 OE2 GLU A 27 31.570 18.871 22.841 1.00 0.00 O ATOM 0 H GLU A 27 28.006 15.014 25.220 1.00 0.00 H new ATOM 0 HA GLU A 27 27.823 17.774 26.259 1.00 0.00 H new ATOM 0 HB2 GLU A 27 30.134 17.117 25.601 1.00 0.00 H new ATOM 0 HB3 GLU A 27 29.545 16.474 24.081 1.00 0.00 H new ATOM 0 HG2 GLU A 27 29.081 18.632 23.202 1.00 0.00 H new ATOM 0 HG3 GLU A 27 29.107 19.386 24.783 1.00 0.00 H new ATOM 387 N CYS A 28 26.420 18.621 24.389 1.00 0.00 N ATOM 388 CA CYS A 28 25.557 19.187 23.346 1.00 0.00 C ATOM 389 C CYS A 28 26.411 19.701 22.177 1.00 0.00 C ATOM 390 O CYS A 28 27.402 20.413 22.383 1.00 0.00 O ATOM 391 CB CYS A 28 24.697 20.305 23.954 1.00 0.00 C ATOM 392 SG CYS A 28 23.939 21.493 22.805 1.00 0.00 S ATOM 0 H CYS A 28 26.627 19.285 25.135 1.00 0.00 H new ATOM 0 HA CYS A 28 24.893 18.417 22.953 1.00 0.00 H new ATOM 0 HB2 CYS A 28 23.899 19.840 24.533 1.00 0.00 H new ATOM 0 HB3 CYS A 28 25.317 20.863 24.656 1.00 0.00 H new ATOM 397 N LYS A 29 26.026 19.343 20.949 1.00 0.00 N ATOM 398 CA LYS A 29 26.738 19.691 19.715 1.00 0.00 C ATOM 399 C LYS A 29 25.749 20.138 18.640 1.00 0.00 C ATOM 400 O LYS A 29 24.759 19.449 18.405 1.00 0.00 O ATOM 401 CB LYS A 29 27.558 18.463 19.279 1.00 0.00 C ATOM 402 CG LYS A 29 28.722 18.779 18.329 1.00 0.00 C ATOM 403 CD LYS A 29 30.055 19.035 19.055 1.00 0.00 C ATOM 404 CE LYS A 29 30.045 20.340 19.861 1.00 0.00 C ATOM 405 NZ LYS A 29 31.307 20.555 20.599 1.00 0.00 N ATOM 0 H LYS A 29 25.187 18.788 20.780 1.00 0.00 H new ATOM 0 HA LYS A 29 27.416 20.529 19.879 1.00 0.00 H new ATOM 0 HB2 LYS A 29 27.954 17.972 20.168 1.00 0.00 H new ATOM 0 HB3 LYS A 29 26.891 17.751 18.792 1.00 0.00 H new ATOM 0 HG2 LYS A 29 28.849 17.949 17.634 1.00 0.00 H new ATOM 0 HG3 LYS A 29 28.467 19.656 17.734 1.00 0.00 H new ATOM 0 HD2 LYS A 29 30.267 18.201 19.724 1.00 0.00 H new ATOM 0 HD3 LYS A 29 30.862 19.070 18.323 1.00 0.00 H new ATOM 0 HE2 LYS A 29 29.874 21.179 19.187 1.00 0.00 H new ATOM 0 HE3 LYS A 29 29.214 20.323 20.566 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 31.360 21.544 20.916 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 31.338 19.924 21.425 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 32.113 20.348 19.976 1.00 0.00 H new ATOM 419 N CYS A 30 26.014 21.267 17.988 1.00 0.00 N ATOM 420 CA CYS A 30 25.176 21.782 16.907 1.00 0.00 C ATOM 421 C CYS A 30 25.757 21.439 15.518 1.00 0.00 C ATOM 422 O CYS A 30 26.980 21.441 15.318 1.00 0.00 O ATOM 423 CB CYS A 30 24.918 23.286 17.078 1.00 0.00 C ATOM 424 SG CYS A 30 24.530 23.900 18.739 1.00 0.00 S ATOM 0 H CYS A 30 26.821 21.855 18.196 1.00 0.00 H new ATOM 0 HA CYS A 30 24.210 21.281 16.967 1.00 0.00 H new ATOM 0 HB2 CYS A 30 25.800 23.819 16.723 1.00 0.00 H new ATOM 0 HB3 CYS A 30 24.094 23.560 16.420 1.00 0.00 H new ATOM 429 N VAL A 31 24.870 21.165 14.558 1.00 0.00 N ATOM 430 CA VAL A 31 25.188 20.766 13.175 1.00 0.00 C ATOM 431 C VAL A 31 24.343 21.520 12.129 1.00 0.00 C ATOM 432 O VAL A 31 23.248 21.991 12.449 1.00 0.00 O ATOM 433 CB VAL A 31 25.031 19.243 12.977 1.00 0.00 C ATOM 434 CG1 VAL A 31 26.241 18.505 13.552 1.00 0.00 C ATOM 435 CG2 VAL A 31 23.745 18.666 13.582 1.00 0.00 C ATOM 0 H VAL A 31 23.865 21.216 14.726 1.00 0.00 H new ATOM 0 HA VAL A 31 26.231 21.039 13.017 1.00 0.00 H new ATOM 0 HB VAL A 31 24.966 19.090 11.900 1.00 0.00 H new ATOM 0 HG11 VAL A 31 26.116 17.432 13.405 1.00 0.00 H new ATOM 0 HG12 VAL A 31 27.146 18.838 13.043 1.00 0.00 H new ATOM 0 HG13 VAL A 31 26.324 18.718 14.618 1.00 0.00 H new ATOM 0 HG21 VAL A 31 23.708 17.592 13.401 1.00 0.00 H new ATOM 0 HG22 VAL A 31 23.732 18.854 14.656 1.00 0.00 H new ATOM 0 HG23 VAL A 31 22.880 19.142 13.120 1.00 0.00 H new ATOM 445 N PRO A 32 24.830 21.658 10.879 1.00 0.00 N ATOM 446 CA PRO A 32 24.074 22.243 9.774 1.00 0.00 C ATOM 447 C PRO A 32 22.940 21.329 9.283 1.00 0.00 C ATOM 448 O PRO A 32 22.939 20.114 9.510 1.00 0.00 O ATOM 449 CB PRO A 32 25.115 22.513 8.680 1.00 0.00 C ATOM 450 CG PRO A 32 26.144 21.404 8.906 1.00 0.00 C ATOM 451 CD PRO A 32 26.157 21.267 10.423 1.00 0.00 C ATOM 0 HA PRO A 32 23.563 23.156 10.082 1.00 0.00 H new ATOM 0 HB2 PRO A 32 24.677 22.460 7.683 1.00 0.00 H new ATOM 0 HB3 PRO A 32 25.559 23.503 8.781 1.00 0.00 H new ATOM 0 HG2 PRO A 32 25.852 20.474 8.418 1.00 0.00 H new ATOM 0 HG3 PRO A 32 27.125 21.675 8.515 1.00 0.00 H new ATOM 0 HD2 PRO A 32 26.384 20.243 10.719 1.00 0.00 H new ATOM 0 HD3 PRO A 32 26.923 21.904 10.865 1.00 0.00 H new ATOM 459 N TYR A 33 21.988 21.920 8.555 1.00 0.00 N ATOM 460 CA TYR A 33 20.771 21.264 8.047 1.00 0.00 C ATOM 461 C TYR A 33 21.009 20.359 6.837 1.00 0.00 C ATOM 462 O TYR A 33 20.511 19.212 6.863 1.00 0.00 O ATOM 463 CB TYR A 33 19.710 22.333 7.750 1.00 0.00 C ATOM 464 CG TYR A 33 19.179 23.073 8.966 1.00 0.00 C ATOM 465 CD1 TYR A 33 18.277 22.431 9.836 1.00 0.00 C ATOM 466 CD2 TYR A 33 19.545 24.416 9.203 1.00 0.00 C ATOM 467 CE1 TYR A 33 17.728 23.131 10.931 1.00 0.00 C ATOM 468 CE2 TYR A 33 18.982 25.123 10.284 1.00 0.00 C ATOM 469 CZ TYR A 33 18.067 24.480 11.149 1.00 0.00 C ATOM 470 OH TYR A 33 17.504 25.160 12.181 1.00 0.00 O ATOM 471 OXT TYR A 33 21.688 20.782 5.869 1.00 0.00 O ATOM 0 H TYR A 33 22.042 22.904 8.292 1.00 0.00 H new ATOM 0 HA TYR A 33 20.416 20.592 8.828 1.00 0.00 H new ATOM 0 HB2 TYR A 33 20.134 23.061 7.058 1.00 0.00 H new ATOM 0 HB3 TYR A 33 18.872 21.858 7.239 1.00 0.00 H new ATOM 0 HD1 TYR A 33 18.005 21.400 9.665 1.00 0.00 H new ATOM 0 HD2 TYR A 33 20.258 24.903 8.554 1.00 0.00 H new ATOM 0 HE1 TYR A 33 17.046 22.631 11.603 1.00 0.00 H new ATOM 0 HE2 TYR A 33 19.249 26.156 10.452 1.00 0.00 H new ATOM 0 HH TYR A 33 17.845 26.079 12.192 1.00 0.00 H new