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+ -99:sc= 0.255 (180deg=-0.895!) USER MOD Single : A 2 SER OG : rot 180:sc= 0.00399 USER MOD Single : A 6 ASN : amide:sc= 0.687 K(o=0.69,f=-5.4!) USER MOD Single : A 13 SER OG : rot 89:sc= 1.11 USER MOD Single : A 16 SER OG : rot 99:sc= 0.359 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 41.223 24.761 22.347 1.00 0.00 N ATOM 2 CA GLY A 1 41.831 25.796 21.501 1.00 0.00 C ATOM 3 C GLY A 1 41.175 25.810 20.139 1.00 0.00 C ATOM 4 O GLY A 1 39.959 25.964 20.050 1.00 0.00 O ATOM 0 H1 GLY A 1 40.524 25.198 22.981 1.00 0.00 H new ATOM 0 H2 GLY A 1 40.752 24.054 21.747 1.00 0.00 H new ATOM 0 H3 GLY A 1 41.962 24.297 22.913 1.00 0.00 H new ATOM 0 HA2 GLY A 1 41.724 26.772 21.974 1.00 0.00 H new ATOM 0 HA3 GLY A 1 42.900 25.608 21.396 1.00 0.00 H new ATOM 10 N SER A 2 41.950 25.640 19.063 1.00 0.00 N ATOM 11 CA SER A 2 41.461 25.719 17.672 1.00 0.00 C ATOM 12 C SER A 2 40.431 24.639 17.294 1.00 0.00 C ATOM 13 O SER A 2 39.661 24.844 16.357 1.00 0.00 O ATOM 14 CB SER A 2 42.636 25.644 16.682 1.00 0.00 C ATOM 15 OG SER A 2 43.772 26.360 17.142 1.00 0.00 O ATOM 0 H SER A 2 42.948 25.441 19.129 1.00 0.00 H new ATOM 0 HA SER A 2 40.951 26.680 17.609 1.00 0.00 H new ATOM 0 HB2 SER A 2 42.907 24.601 16.521 1.00 0.00 H new ATOM 0 HB3 SER A 2 42.322 26.044 15.718 1.00 0.00 H new ATOM 0 HG SER A 2 44.495 26.285 16.484 1.00 0.00 H new ATOM 21 N ALA A 3 40.387 23.500 17.998 1.00 0.00 N ATOM 22 CA ALA A 3 39.494 22.371 17.705 1.00 0.00 C ATOM 23 C ALA A 3 38.044 22.594 18.191 1.00 0.00 C ATOM 24 O ALA A 3 37.561 21.941 19.124 1.00 0.00 O ATOM 25 CB ALA A 3 40.132 21.089 18.245 1.00 0.00 C ATOM 0 H ALA A 3 40.986 23.334 18.807 1.00 0.00 H new ATOM 0 HA ALA A 3 39.386 22.277 16.624 1.00 0.00 H new ATOM 0 HB1 ALA A 3 39.480 20.241 18.035 1.00 0.00 H new ATOM 0 HB2 ALA A 3 41.097 20.932 17.764 1.00 0.00 H new ATOM 0 HB3 ALA A 3 40.274 21.179 19.322 1.00 0.00 H new ATOM 31 N PHE A 4 37.339 23.532 17.555 1.00 0.00 N ATOM 32 CA PHE A 4 35.932 23.856 17.821 1.00 0.00 C ATOM 33 C PHE A 4 35.015 22.627 17.656 1.00 0.00 C ATOM 34 O PHE A 4 35.292 21.742 16.839 1.00 0.00 O ATOM 35 CB PHE A 4 35.524 25.009 16.898 1.00 0.00 C ATOM 36 CG PHE A 4 34.251 25.733 17.289 1.00 0.00 C ATOM 37 CD1 PHE A 4 34.234 26.551 18.437 1.00 0.00 C ATOM 38 CD2 PHE A 4 33.104 25.648 16.475 1.00 0.00 C ATOM 39 CE1 PHE A 4 33.082 27.286 18.764 1.00 0.00 C ATOM 40 CE2 PHE A 4 31.955 26.394 16.795 1.00 0.00 C ATOM 41 CZ PHE A 4 31.947 27.215 17.936 1.00 0.00 C ATOM 0 H PHE A 4 37.743 24.107 16.816 1.00 0.00 H new ATOM 0 HA PHE A 4 35.818 24.165 18.860 1.00 0.00 H new ATOM 0 HB2 PHE A 4 36.339 25.733 16.866 1.00 0.00 H new ATOM 0 HB3 PHE A 4 35.405 24.619 15.887 1.00 0.00 H new ATOM 0 HD1 PHE A 4 35.109 26.613 19.067 1.00 0.00 H new ATOM 0 HD2 PHE A 4 33.107 25.009 15.604 1.00 0.00 H new ATOM 0 HE1 PHE A 4 33.068 27.904 19.649 1.00 0.00 H new ATOM 0 HE2 PHE A 4 31.080 26.336 16.165 1.00 0.00 H new ATOM 0 HZ PHE A 4 31.067 27.793 18.178 1.00 0.00 H new ATOM 51 N CYS A 5 33.947 22.536 18.450 1.00 0.00 N ATOM 52 CA CYS A 5 33.189 21.298 18.637 1.00 0.00 C ATOM 53 C CYS A 5 32.120 21.029 17.559 1.00 0.00 C ATOM 54 O CYS A 5 31.762 21.914 16.774 1.00 0.00 O ATOM 55 CB CYS A 5 32.663 21.231 20.077 1.00 0.00 C ATOM 56 SG CYS A 5 31.155 22.150 20.527 1.00 0.00 S ATOM 0 H CYS A 5 33.581 23.324 18.985 1.00 0.00 H new ATOM 0 HA CYS A 5 33.877 20.465 18.489 1.00 0.00 H new ATOM 0 HB2 CYS A 5 32.488 20.181 20.312 1.00 0.00 H new ATOM 0 HB3 CYS A 5 33.463 21.575 20.733 1.00 0.00 H new ATOM 61 N ASN A 6 31.623 19.786 17.494 1.00 0.00 N ATOM 62 CA ASN A 6 30.581 19.416 16.538 1.00 0.00 C ATOM 63 C ASN A 6 29.226 20.000 16.926 1.00 0.00 C ATOM 64 O ASN A 6 28.842 20.041 18.097 1.00 0.00 O ATOM 65 CB ASN A 6 30.480 17.891 16.372 1.00 0.00 C ATOM 66 CG ASN A 6 30.018 17.494 14.988 1.00 0.00 C ATOM 67 OD1 ASN A 6 28.846 17.246 14.746 1.00 0.00 O ATOM 68 ND2 ASN A 6 30.926 17.456 14.044 1.00 0.00 N ATOM 0 H ASN A 6 31.929 19.021 18.095 1.00 0.00 H new ATOM 0 HA ASN A 6 30.870 19.843 15.578 1.00 0.00 H new ATOM 0 HB2 ASN A 6 31.453 17.441 16.571 1.00 0.00 H new ATOM 0 HB3 ASN A 6 29.787 17.492 17.112 1.00 0.00 H new ATOM 0 HD21 ASN A 6 30.659 17.217 13.089 1.00 0.00 H new ATOM 0 HD22 ASN A 6 31.900 17.666 14.264 1.00 0.00 H new ATOM 75 N LEU A 7 28.480 20.398 15.906 1.00 0.00 N ATOM 76 CA LEU A 7 27.236 21.124 16.036 1.00 0.00 C ATOM 77 C LEU A 7 26.090 20.392 15.386 1.00 0.00 C ATOM 78 O LEU A 7 25.011 20.430 15.951 1.00 0.00 O ATOM 79 CB LEU A 7 27.467 22.491 15.419 1.00 0.00 C ATOM 80 CG LEU A 7 26.379 23.449 15.847 1.00 0.00 C ATOM 81 CD1 LEU A 7 26.986 24.853 15.891 1.00 0.00 C ATOM 82 CD2 LEU A 7 25.200 23.537 14.875 1.00 0.00 C ATOM 0 H LEU A 7 28.737 20.216 14.936 1.00 0.00 H new ATOM 0 HA LEU A 7 26.951 21.222 17.084 1.00 0.00 H new ATOM 0 HB2 LEU A 7 28.440 22.875 15.724 1.00 0.00 H new ATOM 0 HB3 LEU A 7 27.483 22.409 14.332 1.00 0.00 H new ATOM 0 HG LEU A 7 26.007 23.082 16.804 1.00 0.00 H new ATOM 0 HD11 LEU A 7 26.224 25.569 16.197 1.00 0.00 H new ATOM 0 HD12 LEU A 7 27.809 24.871 16.605 1.00 0.00 H new ATOM 0 HD13 LEU A 7 27.358 25.120 14.902 1.00 0.00 H new ATOM 0 HD21 LEU A 7 24.465 24.246 15.257 1.00 0.00 H new ATOM 0 HD22 LEU A 7 25.556 23.873 13.901 1.00 0.00 H new ATOM 0 HD23 LEU A 7 24.738 22.555 14.773 1.00 0.00 H new ATOM 94 N ARG A 8 26.321 19.611 14.330 1.00 0.00 N ATOM 95 CA ARG A 8 25.367 18.567 13.952 1.00 0.00 C ATOM 96 C ARG A 8 25.112 17.631 15.141 1.00 0.00 C ATOM 97 O ARG A 8 23.955 17.421 15.473 1.00 0.00 O ATOM 98 CB ARG A 8 25.832 17.820 12.693 1.00 0.00 C ATOM 99 CG ARG A 8 24.705 16.905 12.179 1.00 0.00 C ATOM 100 CD ARG A 8 25.140 15.966 11.054 1.00 0.00 C ATOM 101 NE ARG A 8 26.153 14.999 11.498 1.00 0.00 N ATOM 102 CZ ARG A 8 26.838 14.181 10.722 1.00 0.00 C ATOM 103 NH1 ARG A 8 26.598 14.028 9.457 1.00 0.00 N ATOM 104 NH2 ARG A 8 27.818 13.488 11.208 1.00 0.00 N ATOM 0 H ARG A 8 27.144 19.678 13.731 1.00 0.00 H new ATOM 0 HA ARG A 8 24.414 19.030 13.694 1.00 0.00 H new ATOM 0 HB2 ARG A 8 26.114 18.534 11.919 1.00 0.00 H new ATOM 0 HB3 ARG A 8 26.719 17.228 12.918 1.00 0.00 H new ATOM 0 HG2 ARG A 8 24.325 16.310 13.010 1.00 0.00 H new ATOM 0 HG3 ARG A 8 23.880 17.523 11.825 1.00 0.00 H new ATOM 0 HD2 ARG A 8 24.270 15.430 10.674 1.00 0.00 H new ATOM 0 HD3 ARG A 8 25.539 16.553 10.227 1.00 0.00 H new ATOM 0 HE ARG A 8 26.344 14.956 12.499 1.00 0.00 H new ATOM 0 HH11 ARG A 8 25.846 14.555 9.013 1.00 0.00 H new ATOM 0 HH12 ARG A 8 27.161 13.380 8.906 1.00 0.00 H new ATOM 0 HH21 ARG A 8 28.063 13.573 12.194 1.00 0.00 H new ATOM 0 HH22 ARG A 8 28.345 12.857 10.604 1.00 0.00 H new ATOM 118 N ALA A 9 26.161 17.174 15.844 1.00 0.00 N ATOM 119 CA ALA A 9 26.091 16.350 17.057 1.00 0.00 C ATOM 120 C ALA A 9 25.333 17.043 18.197 1.00 0.00 C ATOM 121 O ALA A 9 24.555 16.415 18.919 1.00 0.00 O ATOM 122 CB ALA A 9 27.517 16.053 17.530 1.00 0.00 C ATOM 0 H ALA A 9 27.122 17.379 15.569 1.00 0.00 H new ATOM 0 HA ALA A 9 25.551 15.437 16.806 1.00 0.00 H new ATOM 0 HB1 ALA A 9 27.481 15.441 18.431 1.00 0.00 H new ATOM 0 HB2 ALA A 9 28.055 15.517 16.748 1.00 0.00 H new ATOM 0 HB3 ALA A 9 28.031 16.989 17.747 1.00 0.00 H new ATOM 128 N CYS A 10 25.559 18.351 18.337 1.00 0.00 N ATOM 129 CA CYS A 10 24.872 19.177 19.313 1.00 0.00 C ATOM 130 C CYS A 10 23.392 19.316 18.957 1.00 0.00 C ATOM 131 O CYS A 10 22.533 19.030 19.778 1.00 0.00 O ATOM 132 CB CYS A 10 25.551 20.545 19.367 1.00 0.00 C ATOM 133 SG CYS A 10 25.066 21.554 20.788 1.00 0.00 S ATOM 0 H CYS A 10 26.232 18.864 17.767 1.00 0.00 H new ATOM 0 HA CYS A 10 24.929 18.706 20.295 1.00 0.00 H new ATOM 0 HB2 CYS A 10 26.631 20.402 19.388 1.00 0.00 H new ATOM 0 HB3 CYS A 10 25.320 21.090 18.452 1.00 0.00 H new ATOM 138 N GLU A 11 23.082 19.670 17.711 1.00 0.00 N ATOM 139 CA GLU A 11 21.718 19.789 17.205 1.00 0.00 C ATOM 140 C GLU A 11 20.907 18.503 17.422 1.00 0.00 C ATOM 141 O GLU A 11 19.842 18.546 18.041 1.00 0.00 O ATOM 142 CB GLU A 11 21.737 20.184 15.718 1.00 0.00 C ATOM 143 CG GLU A 11 22.007 21.682 15.529 1.00 0.00 C ATOM 144 CD GLU A 11 20.722 22.516 15.555 1.00 0.00 C ATOM 145 OE1 GLU A 11 19.870 22.309 16.454 1.00 0.00 O ATOM 146 OE2 GLU A 11 20.538 23.365 14.650 1.00 0.00 O ATOM 0 H GLU A 11 23.790 19.887 17.010 1.00 0.00 H new ATOM 0 HA GLU A 11 21.221 20.575 17.773 1.00 0.00 H new ATOM 0 HB2 GLU A 11 22.503 19.608 15.199 1.00 0.00 H new ATOM 0 HB3 GLU A 11 20.781 19.927 15.261 1.00 0.00 H new ATOM 0 HG2 GLU A 11 22.678 22.029 16.315 1.00 0.00 H new ATOM 0 HG3 GLU A 11 22.519 21.839 14.580 1.00 0.00 H new ATOM 153 N LEU A 12 21.459 17.346 17.027 1.00 0.00 N ATOM 154 CA LEU A 12 20.827 16.024 17.142 1.00 0.00 C ATOM 155 C LEU A 12 20.761 15.503 18.594 1.00 0.00 C ATOM 156 O LEU A 12 20.115 14.485 18.866 1.00 0.00 O ATOM 157 CB LEU A 12 21.467 15.049 16.119 1.00 0.00 C ATOM 158 CG LEU A 12 22.942 14.635 16.332 1.00 0.00 C ATOM 159 CD1 LEU A 12 23.096 13.558 17.405 1.00 0.00 C ATOM 160 CD2 LEU A 12 23.537 14.068 15.046 1.00 0.00 C ATOM 0 H LEU A 12 22.387 17.304 16.605 1.00 0.00 H new ATOM 0 HA LEU A 12 19.774 16.112 16.875 1.00 0.00 H new ATOM 0 HB2 LEU A 12 20.865 14.141 16.102 1.00 0.00 H new ATOM 0 HB3 LEU A 12 21.387 15.503 15.131 1.00 0.00 H new ATOM 0 HG LEU A 12 23.461 15.541 16.644 1.00 0.00 H new ATOM 0 HD11 LEU A 12 24.150 13.303 17.516 1.00 0.00 H new ATOM 0 HD12 LEU A 12 22.711 13.932 18.354 1.00 0.00 H new ATOM 0 HD13 LEU A 12 22.537 12.670 17.112 1.00 0.00 H new ATOM 0 HD21 LEU A 12 24.575 13.784 15.220 1.00 0.00 H new ATOM 0 HD22 LEU A 12 22.967 13.191 14.737 1.00 0.00 H new ATOM 0 HD23 LEU A 12 23.494 14.823 14.261 1.00 0.00 H new ATOM 172 N SER A 13 21.383 16.222 19.533 1.00 0.00 N ATOM 173 CA SER A 13 21.291 15.983 20.980 1.00 0.00 C ATOM 174 C SER A 13 20.415 17.020 21.705 1.00 0.00 C ATOM 175 O SER A 13 19.765 16.704 22.699 1.00 0.00 O ATOM 176 CB SER A 13 22.691 15.917 21.587 1.00 0.00 C ATOM 177 OG SER A 13 23.451 14.901 20.954 1.00 0.00 O ATOM 0 H SER A 13 21.984 17.013 19.301 1.00 0.00 H new ATOM 0 HA SER A 13 20.795 15.023 21.121 1.00 0.00 H new ATOM 0 HB2 SER A 13 23.190 16.879 21.473 1.00 0.00 H new ATOM 0 HB3 SER A 13 22.623 15.718 22.656 1.00 0.00 H new ATOM 0 HG SER A 13 23.910 15.275 20.173 1.00 0.00 H new ATOM 183 N CYS A 14 20.319 18.249 21.194 1.00 0.00 N ATOM 184 CA CYS A 14 19.439 19.302 21.708 1.00 0.00 C ATOM 185 C CYS A 14 17.994 19.162 21.209 1.00 0.00 C ATOM 186 O CYS A 14 17.062 19.599 21.891 1.00 0.00 O ATOM 187 CB CYS A 14 20.019 20.669 21.337 1.00 0.00 C ATOM 188 SG CYS A 14 21.589 21.048 22.152 1.00 0.00 S ATOM 0 H CYS A 14 20.867 18.548 20.388 1.00 0.00 H new ATOM 0 HA CYS A 14 19.394 19.204 22.793 1.00 0.00 H new ATOM 0 HB2 CYS A 14 20.163 20.710 20.257 1.00 0.00 H new ATOM 0 HB3 CYS A 14 19.293 21.441 21.592 1.00 0.00 H new ATOM 193 N ARG A 15 17.779 18.476 20.077 1.00 0.00 N ATOM 194 CA ARG A 15 16.453 18.056 19.600 1.00 0.00 C ATOM 195 C ARG A 15 15.707 17.230 20.652 1.00 0.00 C ATOM 196 O ARG A 15 14.484 17.306 20.738 1.00 0.00 O ATOM 197 CB ARG A 15 16.630 17.245 18.300 1.00 0.00 C ATOM 198 CG ARG A 15 15.431 17.397 17.351 1.00 0.00 C ATOM 199 CD ARG A 15 15.689 18.418 16.232 1.00 0.00 C ATOM 200 NE ARG A 15 16.010 19.756 16.763 1.00 0.00 N ATOM 201 CZ ARG A 15 17.114 20.457 16.564 1.00 0.00 C ATOM 202 NH1 ARG A 15 18.076 20.124 15.763 1.00 0.00 N ATOM 203 NH2 ARG A 15 17.320 21.574 17.187 1.00 0.00 N ATOM 0 H ARG A 15 18.536 18.192 19.455 1.00 0.00 H new ATOM 0 HA ARG A 15 15.850 18.944 19.408 1.00 0.00 H new ATOM 0 HB2 ARG A 15 17.537 17.571 17.791 1.00 0.00 H new ATOM 0 HB3 ARG A 15 16.764 16.192 18.547 1.00 0.00 H new ATOM 0 HG2 ARG A 15 15.198 16.429 16.908 1.00 0.00 H new ATOM 0 HG3 ARG A 15 14.556 17.704 17.924 1.00 0.00 H new ATOM 0 HD2 ARG A 15 16.511 18.070 15.607 1.00 0.00 H new ATOM 0 HD3 ARG A 15 14.809 18.484 15.593 1.00 0.00 H new ATOM 0 HE ARG A 15 15.299 20.191 17.351 1.00 0.00 H new ATOM 0 HH11 ARG A 15 18.015 19.260 15.225 1.00 0.00 H new ATOM 0 HH12 ARG A 15 18.894 20.726 15.670 1.00 0.00 H new ATOM 0 HH21 ARG A 15 16.625 21.927 17.844 1.00 0.00 H new ATOM 0 HH22 ARG A 15 18.178 22.100 17.020 1.00 0.00 H new ATOM 217 N SER A 16 16.450 16.556 21.533 1.00 0.00 N ATOM 218 CA SER A 16 15.935 15.763 22.652 1.00 0.00 C ATOM 219 C SER A 16 15.140 16.590 23.676 1.00 0.00 C ATOM 220 O SER A 16 14.200 16.080 24.283 1.00 0.00 O ATOM 221 CB SER A 16 17.093 15.064 23.374 1.00 0.00 C ATOM 222 OG SER A 16 17.952 14.391 22.466 1.00 0.00 O ATOM 0 H SER A 16 17.469 16.547 21.484 1.00 0.00 H new ATOM 0 HA SER A 16 15.248 15.037 22.217 1.00 0.00 H new ATOM 0 HB2 SER A 16 17.666 15.799 23.939 1.00 0.00 H new ATOM 0 HB3 SER A 16 16.694 14.350 24.094 1.00 0.00 H new ATOM 0 HG SER A 16 18.739 14.947 22.286 1.00 0.00 H new ATOM 228 N LEU A 17 15.461 17.881 23.840 1.00 0.00 N ATOM 229 CA LEU A 17 14.732 18.833 24.683 1.00 0.00 C ATOM 230 C LEU A 17 13.631 19.587 23.908 1.00 0.00 C ATOM 231 O LEU A 17 12.877 20.363 24.495 1.00 0.00 O ATOM 232 CB LEU A 17 15.765 19.855 25.166 1.00 0.00 C ATOM 233 CG LEU A 17 16.865 19.385 26.119 1.00 0.00 C ATOM 234 CD1 LEU A 17 18.074 20.304 26.261 1.00 0.00 C ATOM 235 CD2 LEU A 17 16.277 19.224 27.514 1.00 0.00 C ATOM 0 H LEU A 17 16.263 18.303 23.372 1.00 0.00 H new ATOM 0 HA LEU A 17 14.244 18.294 25.495 1.00 0.00 H new ATOM 0 HB2 LEU A 17 16.248 20.280 24.286 1.00 0.00 H new ATOM 0 HB3 LEU A 17 15.226 20.666 25.656 1.00 0.00 H new ATOM 0 HG LEU A 17 17.226 18.458 25.674 1.00 0.00 H new ATOM 0 HD11 LEU A 17 18.784 19.865 26.962 1.00 0.00 H new ATOM 0 HD12 LEU A 17 18.552 20.429 25.290 1.00 0.00 H new ATOM 0 HD13 LEU A 17 17.750 21.276 26.633 1.00 0.00 H new ATOM 0 HD21 LEU A 17 17.055 18.889 28.200 1.00 0.00 H new ATOM 0 HD22 LEU A 17 15.880 20.181 27.854 1.00 0.00 H new ATOM 0 HD23 LEU A 17 15.474 18.487 27.488 1.00 0.00 H new ATOM 247 N GLY A 18 13.634 19.456 22.576 1.00 0.00 N ATOM 248 CA GLY A 18 13.026 20.404 21.642 1.00 0.00 C ATOM 249 C GLY A 18 13.812 21.715 21.472 1.00 0.00 C ATOM 250 O GLY A 18 13.234 22.707 21.025 1.00 0.00 O ATOM 0 H GLY A 18 14.073 18.664 22.107 1.00 0.00 H new ATOM 0 HA2 GLY A 18 12.927 19.924 20.668 1.00 0.00 H new ATOM 0 HA3 GLY A 18 12.019 20.640 21.985 1.00 0.00 H new ATOM 254 N LEU A 19 15.098 21.770 21.850 1.00 0.00 N ATOM 255 CA LEU A 19 15.891 23.015 21.843 1.00 0.00 C ATOM 256 C LEU A 19 16.450 23.297 20.432 1.00 0.00 C ATOM 257 O LEU A 19 16.067 22.668 19.438 1.00 0.00 O ATOM 258 CB LEU A 19 17.003 22.968 22.927 1.00 0.00 C ATOM 259 CG LEU A 19 16.617 22.939 24.422 1.00 0.00 C ATOM 260 CD1 LEU A 19 17.212 23.989 25.354 1.00 0.00 C ATOM 261 CD2 LEU A 19 15.105 23.049 24.701 1.00 0.00 C ATOM 0 H LEU A 19 15.620 20.954 22.170 1.00 0.00 H new ATOM 0 HA LEU A 19 15.238 23.850 22.099 1.00 0.00 H new ATOM 0 HB2 LEU A 19 17.611 22.085 22.731 1.00 0.00 H new ATOM 0 HB3 LEU A 19 17.644 23.836 22.773 1.00 0.00 H new ATOM 0 HG LEU A 19 17.045 21.961 24.643 1.00 0.00 H new ATOM 0 HD11 LEU A 19 16.841 23.829 26.366 1.00 0.00 H new ATOM 0 HD12 LEU A 19 18.299 23.906 25.349 1.00 0.00 H new ATOM 0 HD13 LEU A 19 16.922 24.983 25.014 1.00 0.00 H new ATOM 0 HD21 LEU A 19 14.930 23.020 25.777 1.00 0.00 H new ATOM 0 HD22 LEU A 19 14.728 23.989 24.298 1.00 0.00 H new ATOM 0 HD23 LEU A 19 14.586 22.216 24.226 1.00 0.00 H new ATOM 273 N LEU A 20 17.378 24.246 20.362 1.00 0.00 N ATOM 274 CA LEU A 20 18.294 24.491 19.246 1.00 0.00 C ATOM 275 C LEU A 20 19.736 24.276 19.728 1.00 0.00 C ATOM 276 O LEU A 20 20.083 24.774 20.798 1.00 0.00 O ATOM 277 CB LEU A 20 18.081 25.929 18.754 1.00 0.00 C ATOM 278 CG LEU A 20 18.618 26.185 17.337 1.00 0.00 C ATOM 279 CD1 LEU A 20 17.669 25.592 16.291 1.00 0.00 C ATOM 280 CD2 LEU A 20 18.717 27.688 17.081 1.00 0.00 C ATOM 0 H LEU A 20 17.522 24.905 21.127 1.00 0.00 H new ATOM 0 HA LEU A 20 18.103 23.804 18.422 1.00 0.00 H new ATOM 0 HB2 LEU A 20 17.015 26.156 18.775 1.00 0.00 H new ATOM 0 HB3 LEU A 20 18.567 26.616 19.447 1.00 0.00 H new ATOM 0 HG LEU A 20 19.600 25.718 17.259 1.00 0.00 H new ATOM 0 HD11 LEU A 20 18.063 25.782 15.293 1.00 0.00 H new ATOM 0 HD12 LEU A 20 17.580 24.517 16.448 1.00 0.00 H new ATOM 0 HD13 LEU A 20 16.687 26.055 16.387 1.00 0.00 H new ATOM 0 HD21 LEU A 20 19.098 27.861 16.075 1.00 0.00 H new ATOM 0 HD22 LEU A 20 17.730 28.139 17.178 1.00 0.00 H new ATOM 0 HD23 LEU A 20 19.394 28.137 17.808 1.00 0.00 H new ATOM 292 N GLY A 21 20.558 23.534 18.983 1.00 0.00 N ATOM 293 CA GLY A 21 21.943 23.237 19.364 1.00 0.00 C ATOM 294 C GLY A 21 22.959 24.181 18.722 1.00 0.00 C ATOM 295 O GLY A 21 22.920 24.397 17.511 1.00 0.00 O ATOM 0 H GLY A 21 20.281 23.119 18.093 1.00 0.00 H new ATOM 0 HA2 GLY A 21 22.036 23.297 20.448 1.00 0.00 H new ATOM 0 HA3 GLY A 21 22.179 22.212 19.080 1.00 0.00 H new ATOM 299 N LYS A 22 23.888 24.700 19.530 1.00 0.00 N ATOM 300 CA LYS A 22 25.075 25.484 19.157 1.00 0.00 C ATOM 301 C LYS A 22 26.315 24.998 19.914 1.00 0.00 C ATOM 302 O LYS A 22 26.215 24.530 21.047 1.00 0.00 O ATOM 303 CB LYS A 22 24.848 26.980 19.456 1.00 0.00 C ATOM 304 CG LYS A 22 23.793 27.689 18.593 1.00 0.00 C ATOM 305 CD LYS A 22 24.047 27.568 17.085 1.00 0.00 C ATOM 306 CE LYS A 22 23.077 28.460 16.297 1.00 0.00 C ATOM 307 NZ LYS A 22 23.012 28.090 14.863 1.00 0.00 N ATOM 0 H LYS A 22 23.827 24.575 20.540 1.00 0.00 H new ATOM 0 HA LYS A 22 25.239 25.348 18.088 1.00 0.00 H new ATOM 0 HB2 LYS A 22 24.560 27.081 20.502 1.00 0.00 H new ATOM 0 HB3 LYS A 22 25.797 27.502 19.335 1.00 0.00 H new ATOM 0 HG2 LYS A 22 22.811 27.274 18.821 1.00 0.00 H new ATOM 0 HG3 LYS A 22 23.764 28.744 18.864 1.00 0.00 H new ATOM 0 HD2 LYS A 22 25.075 27.853 16.860 1.00 0.00 H new ATOM 0 HD3 LYS A 22 23.929 26.530 16.774 1.00 0.00 H new ATOM 0 HE2 LYS A 22 22.081 28.386 16.735 1.00 0.00 H new ATOM 0 HE3 LYS A 22 23.388 29.501 16.388 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 22.345 28.719 14.372 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 23.956 28.185 14.437 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 22.689 27.105 14.773 1.00 0.00 H new ATOM 321 N CYS A 23 27.493 25.157 19.312 1.00 0.00 N ATOM 322 CA CYS A 23 28.770 24.980 20.015 1.00 0.00 C ATOM 323 C CYS A 23 29.189 26.307 20.671 1.00 0.00 C ATOM 324 O CYS A 23 29.276 27.325 19.984 1.00 0.00 O ATOM 325 CB CYS A 23 29.845 24.447 19.059 1.00 0.00 C ATOM 326 SG CYS A 23 31.413 24.068 19.894 1.00 0.00 S ATOM 0 H CYS A 23 27.593 25.411 18.329 1.00 0.00 H new ATOM 0 HA CYS A 23 28.649 24.238 20.804 1.00 0.00 H new ATOM 0 HB2 CYS A 23 29.474 23.547 18.569 1.00 0.00 H new ATOM 0 HB3 CYS A 23 30.025 25.184 18.277 1.00 0.00 H new ATOM 331 N ILE A 24 29.428 26.300 21.983 1.00 0.00 N ATOM 332 CA ILE A 24 29.707 27.465 22.833 1.00 0.00 C ATOM 333 C ILE A 24 30.848 27.124 23.800 1.00 0.00 C ATOM 334 O ILE A 24 30.727 26.213 24.623 1.00 0.00 O ATOM 335 CB ILE A 24 28.445 27.865 23.631 1.00 0.00 C ATOM 336 CG1 ILE A 24 27.220 28.194 22.752 1.00 0.00 C ATOM 337 CG2 ILE A 24 28.745 29.045 24.571 1.00 0.00 C ATOM 338 CD1 ILE A 24 27.362 29.414 21.834 1.00 0.00 C ATOM 0 H ILE A 24 29.433 25.430 22.515 1.00 0.00 H new ATOM 0 HA ILE A 24 29.998 28.305 22.203 1.00 0.00 H new ATOM 0 HB ILE A 24 28.179 26.982 24.212 1.00 0.00 H new ATOM 0 HG12 ILE A 24 26.996 27.324 22.135 1.00 0.00 H new ATOM 0 HG13 ILE A 24 26.361 28.352 23.404 1.00 0.00 H new ATOM 0 HG21 ILE A 24 27.843 29.309 25.122 1.00 0.00 H new ATOM 0 HG22 ILE A 24 29.529 28.761 25.273 1.00 0.00 H new ATOM 0 HG23 ILE A 24 29.076 29.902 23.985 1.00 0.00 H new ATOM 0 HD11 ILE A 24 26.443 29.550 21.264 1.00 0.00 H new ATOM 0 HD12 ILE A 24 27.550 30.303 22.436 1.00 0.00 H new ATOM 0 HD13 ILE A 24 28.194 29.258 21.148 1.00 0.00 H new ATOM 350 N GLY A 25 31.955 27.864 23.732 1.00 0.00 N ATOM 351 CA GLY A 25 33.137 27.633 24.582 1.00 0.00 C ATOM 352 C GLY A 25 33.683 26.198 24.488 1.00 0.00 C ATOM 353 O GLY A 25 33.920 25.552 25.513 1.00 0.00 O ATOM 0 H GLY A 25 32.064 28.645 23.085 1.00 0.00 H new ATOM 0 HA2 GLY A 25 33.923 28.333 24.297 1.00 0.00 H new ATOM 0 HA3 GLY A 25 32.878 27.849 25.619 1.00 0.00 H new ATOM 357 N GLU A 26 33.807 25.681 23.260 1.00 0.00 N ATOM 358 CA GLU A 26 34.174 24.288 22.915 1.00 0.00 C ATOM 359 C GLU A 26 33.250 23.179 23.472 1.00 0.00 C ATOM 360 O GLU A 26 33.599 22.000 23.405 1.00 0.00 O ATOM 361 CB GLU A 26 35.669 24.029 23.204 1.00 0.00 C ATOM 362 CG GLU A 26 36.590 24.813 22.264 1.00 0.00 C ATOM 363 CD GLU A 26 38.037 24.763 22.756 1.00 0.00 C ATOM 364 OE1 GLU A 26 38.641 23.665 22.806 1.00 0.00 O ATOM 365 OE2 GLU A 26 38.610 25.823 23.090 1.00 0.00 O ATOM 0 H GLU A 26 33.646 26.249 22.428 1.00 0.00 H new ATOM 0 HA GLU A 26 34.005 24.211 21.841 1.00 0.00 H new ATOM 0 HB2 GLU A 26 35.889 24.303 24.236 1.00 0.00 H new ATOM 0 HB3 GLU A 26 35.876 22.963 23.106 1.00 0.00 H new ATOM 0 HG2 GLU A 26 36.529 24.398 21.258 1.00 0.00 H new ATOM 0 HG3 GLU A 26 36.258 25.849 22.202 1.00 0.00 H new ATOM 372 N GLU A 27 32.060 23.518 23.974 1.00 0.00 N ATOM 373 CA GLU A 27 31.039 22.579 24.462 1.00 0.00 C ATOM 374 C GLU A 27 29.710 22.761 23.720 1.00 0.00 C ATOM 375 O GLU A 27 29.371 23.856 23.281 1.00 0.00 O ATOM 376 CB GLU A 27 30.809 22.806 25.965 1.00 0.00 C ATOM 377 CG GLU A 27 31.871 22.159 26.861 1.00 0.00 C ATOM 378 CD GLU A 27 31.392 20.816 27.420 1.00 0.00 C ATOM 379 OE1 GLU A 27 31.240 19.843 26.646 1.00 0.00 O ATOM 380 OE2 GLU A 27 31.142 20.723 28.651 1.00 0.00 O ATOM 0 H GLU A 27 31.767 24.492 24.056 1.00 0.00 H new ATOM 0 HA GLU A 27 31.400 21.566 24.281 1.00 0.00 H new ATOM 0 HB2 GLU A 27 30.786 23.878 26.161 1.00 0.00 H new ATOM 0 HB3 GLU A 27 29.830 22.412 26.236 1.00 0.00 H new ATOM 0 HG2 GLU A 27 32.788 22.011 26.291 1.00 0.00 H new ATOM 0 HG3 GLU A 27 32.113 22.831 27.684 1.00 0.00 H new ATOM 387 N CYS A 28 28.901 21.709 23.629 1.00 0.00 N ATOM 388 CA CYS A 28 27.523 21.816 23.159 1.00 0.00 C ATOM 389 C CYS A 28 26.646 22.573 24.176 1.00 0.00 C ATOM 390 O CYS A 28 26.771 22.374 25.393 1.00 0.00 O ATOM 391 CB CYS A 28 26.987 20.410 22.872 1.00 0.00 C ATOM 392 SG CYS A 28 25.236 20.331 22.410 1.00 0.00 S ATOM 0 H CYS A 28 29.181 20.761 23.878 1.00 0.00 H new ATOM 0 HA CYS A 28 27.494 22.397 22.237 1.00 0.00 H new ATOM 0 HB2 CYS A 28 27.578 19.970 22.069 1.00 0.00 H new ATOM 0 HB3 CYS A 28 27.141 19.792 23.757 1.00 0.00 H new ATOM 397 N LYS A 29 25.729 23.407 23.678 1.00 0.00 N ATOM 398 CA LYS A 29 24.644 24.048 24.435 1.00 0.00 C ATOM 399 C LYS A 29 23.338 24.036 23.635 1.00 0.00 C ATOM 400 O LYS A 29 23.322 24.319 22.439 1.00 0.00 O ATOM 401 CB LYS A 29 25.065 25.479 24.817 1.00 0.00 C ATOM 402 CG LYS A 29 24.038 26.304 25.620 1.00 0.00 C ATOM 403 CD LYS A 29 23.537 25.658 26.922 1.00 0.00 C ATOM 404 CE LYS A 29 24.664 25.367 27.919 1.00 0.00 C ATOM 405 NZ LYS A 29 24.182 24.526 29.038 1.00 0.00 N ATOM 0 H LYS A 29 25.720 23.667 22.692 1.00 0.00 H new ATOM 0 HA LYS A 29 24.460 23.485 25.350 1.00 0.00 H new ATOM 0 HB2 LYS A 29 25.986 25.421 25.398 1.00 0.00 H new ATOM 0 HB3 LYS A 29 25.299 26.022 23.902 1.00 0.00 H new ATOM 0 HG2 LYS A 29 24.484 27.269 25.863 1.00 0.00 H new ATOM 0 HG3 LYS A 29 23.178 26.502 24.980 1.00 0.00 H new ATOM 0 HD2 LYS A 29 22.806 26.317 27.390 1.00 0.00 H new ATOM 0 HD3 LYS A 29 23.021 24.728 26.684 1.00 0.00 H new ATOM 0 HE2 LYS A 29 25.484 24.863 27.408 1.00 0.00 H new ATOM 0 HE3 LYS A 29 25.060 26.305 28.309 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 24.965 24.344 29.698 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 23.415 25.020 29.538 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 23.827 23.622 28.665 1.00 0.00 H new ATOM 419 N CYS A 30 22.237 23.752 24.325 1.00 0.00 N ATOM 420 CA CYS A 30 20.882 23.793 23.857 1.00 0.00 C ATOM 421 C CYS A 30 20.273 25.110 24.352 1.00 0.00 C ATOM 422 O CYS A 30 20.377 25.436 25.541 1.00 0.00 O ATOM 423 CB CYS A 30 20.231 22.529 24.419 1.00 0.00 C ATOM 424 SG CYS A 30 21.132 20.976 24.131 1.00 0.00 S ATOM 0 H CYS A 30 22.289 23.466 25.303 1.00 0.00 H new ATOM 0 HA CYS A 30 20.752 23.789 22.775 1.00 0.00 H new ATOM 0 HB2 CYS A 30 20.102 22.657 25.494 1.00 0.00 H new ATOM 0 HB3 CYS A 30 19.235 22.434 23.987 1.00 0.00 H new ATOM 429 N VAL A 31 19.616 25.857 23.465 1.00 0.00 N ATOM 430 CA VAL A 31 18.833 27.047 23.828 1.00 0.00 C ATOM 431 C VAL A 31 17.361 26.904 23.424 1.00 0.00 C ATOM 432 O VAL A 31 17.075 26.274 22.401 1.00 0.00 O ATOM 433 CB VAL A 31 19.430 28.350 23.294 1.00 0.00 C ATOM 434 CG1 VAL A 31 20.822 28.607 23.883 1.00 0.00 C ATOM 435 CG2 VAL A 31 19.526 28.372 21.766 1.00 0.00 C ATOM 0 H VAL A 31 19.610 25.655 22.465 1.00 0.00 H new ATOM 0 HA VAL A 31 18.880 27.111 24.915 1.00 0.00 H new ATOM 0 HB VAL A 31 18.746 29.139 23.606 1.00 0.00 H new ATOM 0 HG11 VAL A 31 21.219 29.540 23.484 1.00 0.00 H new ATOM 0 HG12 VAL A 31 20.750 28.678 24.968 1.00 0.00 H new ATOM 0 HG13 VAL A 31 21.487 27.786 23.616 1.00 0.00 H new ATOM 0 HG21 VAL A 31 19.956 29.320 21.442 1.00 0.00 H new ATOM 0 HG22 VAL A 31 20.160 27.552 21.429 1.00 0.00 H new ATOM 0 HG23 VAL A 31 18.530 28.261 21.337 1.00 0.00 H new ATOM 445 N PRO A 32 16.409 27.397 24.238 1.00 0.00 N ATOM 446 CA PRO A 32 15.023 26.967 24.136 1.00 0.00 C ATOM 447 C PRO A 32 14.340 27.484 22.879 1.00 0.00 C ATOM 448 O PRO A 32 14.288 28.697 22.649 1.00 0.00 O ATOM 449 CB PRO A 32 14.320 27.338 25.446 1.00 0.00 C ATOM 450 CG PRO A 32 15.270 28.323 26.120 1.00 0.00 C ATOM 451 CD PRO A 32 16.640 27.948 25.556 1.00 0.00 C ATOM 0 HA PRO A 32 14.968 25.885 24.014 1.00 0.00 H new ATOM 0 HB2 PRO A 32 13.346 27.790 25.260 1.00 0.00 H new ATOM 0 HB3 PRO A 32 14.151 26.460 26.069 1.00 0.00 H new ATOM 0 HG2 PRO A 32 15.009 29.355 25.886 1.00 0.00 H new ATOM 0 HG3 PRO A 32 15.244 28.226 27.205 1.00 0.00 H new ATOM 0 HD2 PRO A 32 17.289 28.822 25.502 1.00 0.00 H new ATOM 0 HD3 PRO A 32 17.137 27.221 26.198 1.00 0.00 H new ATOM 459 N TYR A 33 13.854 26.531 22.074 1.00 0.00 N ATOM 460 CA TYR A 33 13.094 26.778 20.826 1.00 0.00 C ATOM 461 C TYR A 33 11.660 26.222 20.841 1.00 0.00 C ATOM 462 O TYR A 33 11.204 25.745 21.907 1.00 0.00 O ATOM 463 CB TYR A 33 13.936 26.391 19.590 1.00 0.00 C ATOM 464 CG TYR A 33 14.625 27.599 18.964 1.00 0.00 C ATOM 465 CD1 TYR A 33 15.639 28.274 19.673 1.00 0.00 C ATOM 466 CD2 TYR A 33 14.215 28.090 17.706 1.00 0.00 C ATOM 467 CE1 TYR A 33 16.226 29.442 19.147 1.00 0.00 C ATOM 468 CE2 TYR A 33 14.794 29.263 17.174 1.00 0.00 C ATOM 469 CZ TYR A 33 15.798 29.947 17.899 1.00 0.00 C ATOM 470 OH TYR A 33 16.362 31.086 17.405 1.00 0.00 O ATOM 471 OXT TYR A 33 10.942 26.311 19.820 1.00 0.00 O ATOM 0 H TYR A 33 13.978 25.538 22.271 1.00 0.00 H new ATOM 0 HA TYR A 33 12.921 27.852 20.755 1.00 0.00 H new ATOM 0 HB2 TYR A 33 14.687 25.656 19.879 1.00 0.00 H new ATOM 0 HB3 TYR A 33 13.294 25.916 18.849 1.00 0.00 H new ATOM 0 HD1 TYR A 33 15.969 27.893 20.628 1.00 0.00 H new ATOM 0 HD2 TYR A 33 13.454 27.566 17.147 1.00 0.00 H new ATOM 0 HE1 TYR A 33 17.003 29.951 19.698 1.00 0.00 H new ATOM 0 HE2 TYR A 33 14.471 29.638 16.214 1.00 0.00 H new ATOM 0 HH TYR A 33 15.960 31.301 16.538 1.00 0.00 H new TER 481 TYR A 33