USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=6 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+ -165:sc= 1.15 (180deg=0.966) USER MOD Single : A 2 SER OG : rot -62:sc= 1.23 USER MOD Single : A 6 ASN : amide:sc= 0.368 K(o=0.37,f=-7!) USER MOD Single : A 13 SER OG : rot 80:sc= 1.08 USER MOD Single : A 16 SER OG : rot -81:sc= 1.24 USER MOD Single : A 22 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0239) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 TYR OH : rot 180:sc= 0.601 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 27.809 9.625 32.967 1.00 0.00 N ATOM 2 CA GLY A 1 29.106 9.768 33.650 1.00 0.00 C ATOM 3 C GLY A 1 29.422 11.223 33.961 1.00 0.00 C ATOM 4 O GLY A 1 29.054 11.710 35.033 1.00 0.00 O ATOM 0 H1 GLY A 1 27.508 8.630 32.998 1.00 0.00 H new ATOM 0 H2 GLY A 1 27.098 10.216 33.444 1.00 0.00 H new ATOM 0 H3 GLY A 1 27.903 9.928 31.977 1.00 0.00 H new ATOM 0 HA2 GLY A 1 29.095 9.192 34.576 1.00 0.00 H new ATOM 0 HA3 GLY A 1 29.895 9.350 33.024 1.00 0.00 H new ATOM 10 N SER A 2 30.133 11.920 33.066 1.00 0.00 N ATOM 11 CA SER A 2 30.796 13.207 33.368 1.00 0.00 C ATOM 12 C SER A 2 29.962 14.469 33.089 1.00 0.00 C ATOM 13 O SER A 2 30.279 15.542 33.607 1.00 0.00 O ATOM 14 CB SER A 2 32.145 13.287 32.640 1.00 0.00 C ATOM 15 OG SER A 2 31.994 13.649 31.273 1.00 0.00 O ATOM 0 H SER A 2 30.269 11.610 32.104 1.00 0.00 H new ATOM 0 HA SER A 2 30.936 13.204 34.449 1.00 0.00 H new ATOM 0 HB2 SER A 2 32.783 14.016 33.139 1.00 0.00 H new ATOM 0 HB3 SER A 2 32.650 12.323 32.706 1.00 0.00 H new ATOM 0 HG SER A 2 31.468 12.964 30.810 1.00 0.00 H new ATOM 21 N ALA A 3 28.902 14.368 32.283 1.00 0.00 N ATOM 22 CA ALA A 3 28.075 15.486 31.849 1.00 0.00 C ATOM 23 C ALA A 3 26.669 15.007 31.428 1.00 0.00 C ATOM 24 O ALA A 3 26.412 13.806 31.269 1.00 0.00 O ATOM 25 CB ALA A 3 28.822 16.213 30.721 1.00 0.00 C ATOM 0 H ALA A 3 28.589 13.474 31.905 1.00 0.00 H new ATOM 0 HA ALA A 3 27.909 16.185 32.669 1.00 0.00 H new ATOM 0 HB1 ALA A 3 28.226 17.057 30.375 1.00 0.00 H new ATOM 0 HB2 ALA A 3 29.781 16.574 31.093 1.00 0.00 H new ATOM 0 HB3 ALA A 3 28.991 15.524 29.893 1.00 0.00 H new ATOM 31 N PHE A 4 25.745 15.952 31.293 1.00 0.00 N ATOM 32 CA PHE A 4 24.308 15.710 31.126 1.00 0.00 C ATOM 33 C PHE A 4 23.692 16.523 29.975 1.00 0.00 C ATOM 34 O PHE A 4 23.050 17.544 30.205 1.00 0.00 O ATOM 35 CB PHE A 4 23.611 15.961 32.473 1.00 0.00 C ATOM 36 CG PHE A 4 23.958 14.952 33.551 1.00 0.00 C ATOM 37 CD1 PHE A 4 23.374 13.670 33.528 1.00 0.00 C ATOM 38 CD2 PHE A 4 24.865 15.283 34.575 1.00 0.00 C ATOM 39 CE1 PHE A 4 23.685 12.733 34.529 1.00 0.00 C ATOM 40 CE2 PHE A 4 25.179 14.343 35.575 1.00 0.00 C ATOM 41 CZ PHE A 4 24.583 13.069 35.557 1.00 0.00 C ATOM 0 H PHE A 4 25.980 16.945 31.296 1.00 0.00 H new ATOM 0 HA PHE A 4 24.156 14.671 30.833 1.00 0.00 H new ATOM 0 HB2 PHE A 4 23.875 16.958 32.826 1.00 0.00 H new ATOM 0 HB3 PHE A 4 22.532 15.953 32.318 1.00 0.00 H new ATOM 0 HD1 PHE A 4 22.685 13.406 32.739 1.00 0.00 H new ATOM 0 HD2 PHE A 4 25.322 16.261 34.594 1.00 0.00 H new ATOM 0 HE1 PHE A 4 23.233 11.752 34.508 1.00 0.00 H new ATOM 0 HE2 PHE A 4 25.878 14.600 36.357 1.00 0.00 H new ATOM 0 HZ PHE A 4 24.815 12.351 36.330 1.00 0.00 H new ATOM 51 N CYS A 5 23.855 16.068 28.728 1.00 0.00 N ATOM 52 CA CYS A 5 23.207 16.680 27.558 1.00 0.00 C ATOM 53 C CYS A 5 21.733 16.259 27.430 1.00 0.00 C ATOM 54 O CYS A 5 21.385 15.105 27.705 1.00 0.00 O ATOM 55 CB CYS A 5 24.004 16.343 26.290 1.00 0.00 C ATOM 56 SG CYS A 5 23.496 17.210 24.774 1.00 0.00 S ATOM 0 H CYS A 5 24.440 15.264 28.499 1.00 0.00 H new ATOM 0 HA CYS A 5 23.205 17.762 27.693 1.00 0.00 H new ATOM 0 HB2 CYS A 5 25.055 16.564 26.476 1.00 0.00 H new ATOM 0 HB3 CYS A 5 23.930 15.270 26.113 1.00 0.00 H new ATOM 61 N ASN A 6 20.873 17.169 26.964 1.00 0.00 N ATOM 62 CA ASN A 6 19.474 16.893 26.626 1.00 0.00 C ATOM 63 C ASN A 6 19.117 17.504 25.266 1.00 0.00 C ATOM 64 O ASN A 6 19.354 18.686 25.028 1.00 0.00 O ATOM 65 CB ASN A 6 18.571 17.443 27.739 1.00 0.00 C ATOM 66 CG ASN A 6 17.104 17.433 27.362 1.00 0.00 C ATOM 67 OD1 ASN A 6 16.521 18.464 27.071 1.00 0.00 O ATOM 68 ND2 ASN A 6 16.473 16.289 27.291 1.00 0.00 N ATOM 0 H ASN A 6 21.137 18.142 26.808 1.00 0.00 H new ATOM 0 HA ASN A 6 19.322 15.816 26.548 1.00 0.00 H new ATOM 0 HB2 ASN A 6 18.713 16.850 28.643 1.00 0.00 H new ATOM 0 HB3 ASN A 6 18.874 18.463 27.976 1.00 0.00 H new ATOM 0 HD21 ASN A 6 15.498 16.262 26.993 1.00 0.00 H new ATOM 0 HD22 ASN A 6 16.956 15.424 27.533 1.00 0.00 H new ATOM 75 N LEU A 7 18.485 16.721 24.390 1.00 0.00 N ATOM 76 CA LEU A 7 18.130 17.150 23.035 1.00 0.00 C ATOM 77 C LEU A 7 17.233 18.391 22.989 1.00 0.00 C ATOM 78 O LEU A 7 17.447 19.219 22.115 1.00 0.00 O ATOM 79 CB LEU A 7 17.467 15.956 22.337 1.00 0.00 C ATOM 80 CG LEU A 7 17.182 16.135 20.838 1.00 0.00 C ATOM 81 CD1 LEU A 7 18.470 16.329 20.038 1.00 0.00 C ATOM 82 CD2 LEU A 7 16.481 14.872 20.348 1.00 0.00 C ATOM 0 H LEU A 7 18.203 15.764 24.602 1.00 0.00 H new ATOM 0 HA LEU A 7 19.040 17.457 22.519 1.00 0.00 H new ATOM 0 HB2 LEU A 7 18.107 15.083 22.465 1.00 0.00 H new ATOM 0 HB3 LEU A 7 16.527 15.739 22.844 1.00 0.00 H new ATOM 0 HG LEU A 7 16.565 17.022 20.696 1.00 0.00 H new ATOM 0 HD11 LEU A 7 18.228 16.452 18.982 1.00 0.00 H new ATOM 0 HD12 LEU A 7 18.991 17.217 20.397 1.00 0.00 H new ATOM 0 HD13 LEU A 7 19.111 15.457 20.164 1.00 0.00 H new ATOM 0 HD21 LEU A 7 16.264 14.966 19.284 1.00 0.00 H new ATOM 0 HD22 LEU A 7 17.128 14.010 20.511 1.00 0.00 H new ATOM 0 HD23 LEU A 7 15.550 14.736 20.898 1.00 0.00 H new ATOM 94 N ALA A 8 16.296 18.582 23.924 1.00 0.00 N ATOM 95 CA ALA A 8 15.481 19.799 23.954 1.00 0.00 C ATOM 96 C ALA A 8 16.302 21.023 24.397 1.00 0.00 C ATOM 97 O ALA A 8 16.265 22.062 23.738 1.00 0.00 O ATOM 98 CB ALA A 8 14.248 19.568 24.831 1.00 0.00 C ATOM 0 H ALA A 8 16.085 17.914 24.665 1.00 0.00 H new ATOM 0 HA ALA A 8 15.139 20.023 22.944 1.00 0.00 H new ATOM 0 HB1 ALA A 8 13.642 20.474 24.853 1.00 0.00 H new ATOM 0 HB2 ALA A 8 13.659 18.747 24.422 1.00 0.00 H new ATOM 0 HB3 ALA A 8 14.564 19.318 25.844 1.00 0.00 H new ATOM 104 N ARG A 9 17.116 20.894 25.454 1.00 0.00 N ATOM 105 CA ARG A 9 18.005 21.936 25.971 1.00 0.00 C ATOM 106 C ARG A 9 19.089 22.353 24.963 1.00 0.00 C ATOM 107 O ARG A 9 19.410 23.538 24.836 1.00 0.00 O ATOM 108 CB ARG A 9 18.616 21.364 27.261 1.00 0.00 C ATOM 109 CG ARG A 9 18.935 22.480 28.247 1.00 0.00 C ATOM 110 CD ARG A 9 19.851 22.032 29.393 1.00 0.00 C ATOM 111 NE ARG A 9 19.299 20.870 30.122 1.00 0.00 N ATOM 112 CZ ARG A 9 19.872 19.690 30.281 1.00 0.00 C ATOM 113 NH1 ARG A 9 21.092 19.445 29.920 1.00 0.00 N ATOM 114 NH2 ARG A 9 19.202 18.706 30.794 1.00 0.00 N ATOM 0 H ARG A 9 17.173 20.028 25.990 1.00 0.00 H new ATOM 0 HA ARG A 9 17.447 22.852 26.162 1.00 0.00 H new ATOM 0 HB2 ARG A 9 17.922 20.658 27.716 1.00 0.00 H new ATOM 0 HB3 ARG A 9 19.525 20.810 27.024 1.00 0.00 H new ATOM 0 HG2 ARG A 9 19.409 23.303 27.713 1.00 0.00 H new ATOM 0 HG3 ARG A 9 18.004 22.864 28.664 1.00 0.00 H new ATOM 0 HD2 ARG A 9 20.833 21.776 28.994 1.00 0.00 H new ATOM 0 HD3 ARG A 9 19.995 22.860 30.087 1.00 0.00 H new ATOM 0 HE ARG A 9 18.380 20.992 30.547 1.00 0.00 H new ATOM 0 HH11 ARG A 9 21.655 20.180 29.492 1.00 0.00 H new ATOM 0 HH12 ARG A 9 21.490 18.517 30.064 1.00 0.00 H new ATOM 0 HH21 ARG A 9 18.231 18.842 31.076 1.00 0.00 H new ATOM 0 HH22 ARG A 9 19.646 17.796 30.916 1.00 0.00 H new ATOM 128 N CYS A 10 19.586 21.385 24.196 1.00 0.00 N ATOM 129 CA CYS A 10 20.567 21.532 23.131 1.00 0.00 C ATOM 130 C CYS A 10 19.920 22.086 21.862 1.00 0.00 C ATOM 131 O CYS A 10 20.479 22.986 21.249 1.00 0.00 O ATOM 132 CB CYS A 10 21.212 20.166 22.866 1.00 0.00 C ATOM 133 SG CYS A 10 22.663 20.164 21.779 1.00 0.00 S ATOM 0 H CYS A 10 19.293 20.415 24.312 1.00 0.00 H new ATOM 0 HA CYS A 10 21.333 22.244 23.438 1.00 0.00 H new ATOM 0 HB2 CYS A 10 21.500 19.732 23.823 1.00 0.00 H new ATOM 0 HB3 CYS A 10 20.458 19.509 22.432 1.00 0.00 H new ATOM 138 N GLU A 11 18.715 21.631 21.491 1.00 0.00 N ATOM 139 CA GLU A 11 17.955 22.244 20.398 1.00 0.00 C ATOM 140 C GLU A 11 17.683 23.728 20.681 1.00 0.00 C ATOM 141 O GLU A 11 17.981 24.559 19.832 1.00 0.00 O ATOM 142 CB GLU A 11 16.623 21.528 20.100 1.00 0.00 C ATOM 143 CG GLU A 11 16.752 20.389 19.074 1.00 0.00 C ATOM 144 CD GLU A 11 15.389 20.013 18.476 1.00 0.00 C ATOM 145 OE1 GLU A 11 14.764 20.861 17.782 1.00 0.00 O ATOM 146 OE2 GLU A 11 14.909 18.868 18.658 1.00 0.00 O ATOM 0 H GLU A 11 18.247 20.840 21.934 1.00 0.00 H new ATOM 0 HA GLU A 11 18.583 22.143 19.513 1.00 0.00 H new ATOM 0 HB2 GLU A 11 16.221 21.125 21.029 1.00 0.00 H new ATOM 0 HB3 GLU A 11 15.902 22.258 19.731 1.00 0.00 H new ATOM 0 HG2 GLU A 11 17.430 20.692 18.276 1.00 0.00 H new ATOM 0 HG3 GLU A 11 17.194 19.515 19.553 1.00 0.00 H new ATOM 153 N LEU A 12 17.191 24.080 21.876 1.00 0.00 N ATOM 154 CA LEU A 12 16.948 25.472 22.280 1.00 0.00 C ATOM 155 C LEU A 12 18.242 26.301 22.340 1.00 0.00 C ATOM 156 O LEU A 12 18.238 27.473 21.954 1.00 0.00 O ATOM 157 CB LEU A 12 16.235 25.482 23.646 1.00 0.00 C ATOM 158 CG LEU A 12 14.757 25.043 23.606 1.00 0.00 C ATOM 159 CD1 LEU A 12 14.235 24.865 25.032 1.00 0.00 C ATOM 160 CD2 LEU A 12 13.866 26.072 22.903 1.00 0.00 C ATOM 0 H LEU A 12 16.948 23.400 22.597 1.00 0.00 H new ATOM 0 HA LEU A 12 16.316 25.939 21.524 1.00 0.00 H new ATOM 0 HB2 LEU A 12 16.776 24.826 24.328 1.00 0.00 H new ATOM 0 HB3 LEU A 12 16.290 26.488 24.062 1.00 0.00 H new ATOM 0 HG LEU A 12 14.718 24.107 23.049 1.00 0.00 H new ATOM 0 HD11 LEU A 12 13.191 24.555 25.001 1.00 0.00 H new ATOM 0 HD12 LEU A 12 14.825 24.104 25.543 1.00 0.00 H new ATOM 0 HD13 LEU A 12 14.317 25.809 25.570 1.00 0.00 H new ATOM 0 HD21 LEU A 12 12.835 25.719 22.900 1.00 0.00 H new ATOM 0 HD22 LEU A 12 13.922 27.023 23.432 1.00 0.00 H new ATOM 0 HD23 LEU A 12 14.206 26.207 21.876 1.00 0.00 H new ATOM 172 N SER A 13 19.348 25.702 22.786 1.00 0.00 N ATOM 173 CA SER A 13 20.671 26.343 22.783 1.00 0.00 C ATOM 174 C SER A 13 21.174 26.603 21.361 1.00 0.00 C ATOM 175 O SER A 13 21.525 27.743 21.049 1.00 0.00 O ATOM 176 CB SER A 13 21.697 25.502 23.551 1.00 0.00 C ATOM 177 OG SER A 13 21.376 25.495 24.928 1.00 0.00 O ATOM 0 H SER A 13 19.354 24.754 23.162 1.00 0.00 H new ATOM 0 HA SER A 13 20.555 27.303 23.285 1.00 0.00 H new ATOM 0 HB2 SER A 13 21.707 24.483 23.165 1.00 0.00 H new ATOM 0 HB3 SER A 13 22.698 25.908 23.403 1.00 0.00 H new ATOM 0 HG SER A 13 20.657 24.850 25.093 1.00 0.00 H new ATOM 183 N CYS A 14 21.166 25.594 20.482 1.00 0.00 N ATOM 184 CA CYS A 14 21.644 25.741 19.097 1.00 0.00 C ATOM 185 C CYS A 14 20.714 26.620 18.231 1.00 0.00 C ATOM 186 O CYS A 14 21.197 27.432 17.437 1.00 0.00 O ATOM 187 CB CYS A 14 21.864 24.350 18.481 1.00 0.00 C ATOM 188 SG CYS A 14 23.132 23.335 19.295 1.00 0.00 S ATOM 0 H CYS A 14 20.831 24.657 20.706 1.00 0.00 H new ATOM 0 HA CYS A 14 22.596 26.271 19.122 1.00 0.00 H new ATOM 0 HB2 CYS A 14 20.919 23.808 18.502 1.00 0.00 H new ATOM 0 HB3 CYS A 14 22.138 24.473 17.433 1.00 0.00 H new ATOM 193 N ARG A 15 19.390 26.563 18.436 1.00 0.00 N ATOM 194 CA ARG A 15 18.391 27.354 17.681 1.00 0.00 C ATOM 195 C ARG A 15 18.503 28.859 17.933 1.00 0.00 C ATOM 196 O ARG A 15 18.209 29.650 17.037 1.00 0.00 O ATOM 197 CB ARG A 15 16.989 26.795 17.977 1.00 0.00 C ATOM 198 CG ARG A 15 15.864 27.445 17.156 1.00 0.00 C ATOM 199 CD ARG A 15 14.593 26.576 17.126 1.00 0.00 C ATOM 200 NE ARG A 15 14.791 25.371 16.292 1.00 0.00 N ATOM 201 CZ ARG A 15 14.804 24.109 16.684 1.00 0.00 C ATOM 202 NH1 ARG A 15 14.364 23.704 17.836 1.00 0.00 N ATOM 203 NH2 ARG A 15 15.269 23.179 15.911 1.00 0.00 N ATOM 0 H ARG A 15 18.970 25.958 19.142 1.00 0.00 H new ATOM 0 HA ARG A 15 18.592 27.248 16.615 1.00 0.00 H new ATOM 0 HB2 ARG A 15 16.990 25.722 17.785 1.00 0.00 H new ATOM 0 HB3 ARG A 15 16.773 26.929 19.037 1.00 0.00 H new ATOM 0 HG2 ARG A 15 15.625 28.421 17.578 1.00 0.00 H new ATOM 0 HG3 ARG A 15 16.211 27.614 16.137 1.00 0.00 H new ATOM 0 HD2 ARG A 15 14.327 26.280 18.141 1.00 0.00 H new ATOM 0 HD3 ARG A 15 13.759 27.159 16.735 1.00 0.00 H new ATOM 0 HE ARG A 15 14.935 25.533 15.295 1.00 0.00 H new ATOM 0 HH11 ARG A 15 13.979 24.376 18.500 1.00 0.00 H new ATOM 0 HH12 ARG A 15 14.403 22.714 18.077 1.00 0.00 H new ATOM 0 HH21 ARG A 15 15.631 23.417 14.988 1.00 0.00 H new ATOM 0 HH22 ARG A 15 15.273 22.209 16.226 1.00 0.00 H new ATOM 217 N SER A 16 19.046 29.260 19.084 1.00 0.00 N ATOM 218 CA SER A 16 19.412 30.659 19.360 1.00 0.00 C ATOM 219 C SER A 16 20.583 31.188 18.508 1.00 0.00 C ATOM 220 O SER A 16 20.759 32.403 18.394 1.00 0.00 O ATOM 221 CB SER A 16 19.683 30.855 20.854 1.00 0.00 C ATOM 222 OG SER A 16 20.944 30.339 21.248 1.00 0.00 O ATOM 0 H SER A 16 19.247 28.625 19.856 1.00 0.00 H new ATOM 0 HA SER A 16 18.551 31.259 19.065 1.00 0.00 H new ATOM 0 HB2 SER A 16 19.638 31.918 21.092 1.00 0.00 H new ATOM 0 HB3 SER A 16 18.897 30.366 21.430 1.00 0.00 H new ATOM 0 HG SER A 16 20.875 29.370 21.376 1.00 0.00 H new ATOM 228 N LEU A 17 21.354 30.302 17.860 1.00 0.00 N ATOM 229 CA LEU A 17 22.445 30.634 16.925 1.00 0.00 C ATOM 230 C LEU A 17 22.046 30.394 15.446 1.00 0.00 C ATOM 231 O LEU A 17 22.821 30.707 14.534 1.00 0.00 O ATOM 232 CB LEU A 17 23.728 29.846 17.286 1.00 0.00 C ATOM 233 CG LEU A 17 23.937 29.404 18.744 1.00 0.00 C ATOM 234 CD1 LEU A 17 25.186 28.528 18.854 1.00 0.00 C ATOM 235 CD2 LEU A 17 24.108 30.588 19.698 1.00 0.00 C ATOM 0 H LEU A 17 21.232 29.296 17.976 1.00 0.00 H new ATOM 0 HA LEU A 17 22.647 31.700 17.029 1.00 0.00 H new ATOM 0 HB2 LEU A 17 23.753 28.952 16.663 1.00 0.00 H new ATOM 0 HB3 LEU A 17 24.583 30.458 17.000 1.00 0.00 H new ATOM 0 HG LEU A 17 23.042 28.852 19.030 1.00 0.00 H new ATOM 0 HD11 LEU A 17 25.325 28.221 19.891 1.00 0.00 H new ATOM 0 HD12 LEU A 17 25.067 27.645 18.226 1.00 0.00 H new ATOM 0 HD13 LEU A 17 26.057 29.094 18.524 1.00 0.00 H new ATOM 0 HD21 LEU A 17 24.252 30.219 20.714 1.00 0.00 H new ATOM 0 HD22 LEU A 17 24.977 31.174 19.398 1.00 0.00 H new ATOM 0 HD23 LEU A 17 23.217 31.215 19.663 1.00 0.00 H new ATOM 247 N GLY A 18 20.846 29.841 15.214 1.00 0.00 N ATOM 248 CA GLY A 18 20.237 29.593 13.900 1.00 0.00 C ATOM 249 C GLY A 18 20.387 28.174 13.337 1.00 0.00 C ATOM 250 O GLY A 18 20.223 27.987 12.133 1.00 0.00 O ATOM 0 H GLY A 18 20.243 29.539 15.979 1.00 0.00 H new ATOM 0 HA2 GLY A 18 19.174 29.824 13.967 1.00 0.00 H new ATOM 0 HA3 GLY A 18 20.670 30.292 13.185 1.00 0.00 H new ATOM 254 N LEU A 19 20.724 27.172 14.159 1.00 0.00 N ATOM 255 CA LEU A 19 20.930 25.788 13.712 1.00 0.00 C ATOM 256 C LEU A 19 20.431 24.739 14.723 1.00 0.00 C ATOM 257 O LEU A 19 19.931 25.071 15.794 1.00 0.00 O ATOM 258 CB LEU A 19 22.393 25.579 13.273 1.00 0.00 C ATOM 259 CG LEU A 19 23.463 25.580 14.375 1.00 0.00 C ATOM 260 CD1 LEU A 19 24.765 25.026 13.790 1.00 0.00 C ATOM 261 CD2 LEU A 19 23.767 26.955 14.961 1.00 0.00 C ATOM 0 H LEU A 19 20.863 27.300 15.161 1.00 0.00 H new ATOM 0 HA LEU A 19 20.302 25.625 12.836 1.00 0.00 H new ATOM 0 HB2 LEU A 19 22.454 24.628 12.743 1.00 0.00 H new ATOM 0 HB3 LEU A 19 22.646 26.360 12.556 1.00 0.00 H new ATOM 0 HG LEU A 19 23.063 24.970 15.185 1.00 0.00 H new ATOM 0 HD11 LEU A 19 25.536 25.020 14.560 1.00 0.00 H new ATOM 0 HD12 LEU A 19 24.600 24.009 13.433 1.00 0.00 H new ATOM 0 HD13 LEU A 19 25.087 25.654 12.959 1.00 0.00 H new ATOM 0 HD21 LEU A 19 24.533 26.861 15.731 1.00 0.00 H new ATOM 0 HD22 LEU A 19 24.125 27.616 14.172 1.00 0.00 H new ATOM 0 HD23 LEU A 19 22.861 27.372 15.400 1.00 0.00 H new ATOM 273 N LEU A 20 20.528 23.459 14.368 1.00 0.00 N ATOM 274 CA LEU A 20 19.905 22.353 15.098 1.00 0.00 C ATOM 275 C LEU A 20 20.852 21.772 16.162 1.00 0.00 C ATOM 276 O LEU A 20 22.058 21.724 15.948 1.00 0.00 O ATOM 277 CB LEU A 20 19.476 21.324 14.043 1.00 0.00 C ATOM 278 CG LEU A 20 18.672 20.120 14.550 1.00 0.00 C ATOM 279 CD1 LEU A 20 17.344 20.517 15.200 1.00 0.00 C ATOM 280 CD2 LEU A 20 18.358 19.215 13.361 1.00 0.00 C ATOM 0 H LEU A 20 21.052 23.154 13.548 1.00 0.00 H new ATOM 0 HA LEU A 20 19.035 22.688 15.663 1.00 0.00 H new ATOM 0 HB2 LEU A 20 18.882 21.837 13.287 1.00 0.00 H new ATOM 0 HB3 LEU A 20 20.371 20.951 13.546 1.00 0.00 H new ATOM 0 HG LEU A 20 19.278 19.621 15.306 1.00 0.00 H new ATOM 0 HD11 LEU A 20 16.822 19.622 15.538 1.00 0.00 H new ATOM 0 HD12 LEU A 20 17.537 21.168 16.053 1.00 0.00 H new ATOM 0 HD13 LEU A 20 16.726 21.044 14.473 1.00 0.00 H new ATOM 0 HD21 LEU A 20 17.786 18.352 13.702 1.00 0.00 H new ATOM 0 HD22 LEU A 20 17.775 19.770 12.626 1.00 0.00 H new ATOM 0 HD23 LEU A 20 19.289 18.877 12.906 1.00 0.00 H new ATOM 292 N GLY A 21 20.323 21.315 17.302 1.00 0.00 N ATOM 293 CA GLY A 21 21.117 20.709 18.384 1.00 0.00 C ATOM 294 C GLY A 21 21.083 19.181 18.385 1.00 0.00 C ATOM 295 O GLY A 21 20.035 18.593 18.108 1.00 0.00 O ATOM 0 H GLY A 21 19.324 21.354 17.504 1.00 0.00 H new ATOM 0 HA2 GLY A 21 22.151 21.041 18.294 1.00 0.00 H new ATOM 0 HA3 GLY A 21 20.747 21.073 19.343 1.00 0.00 H new ATOM 299 N LYS A 22 22.222 18.547 18.693 1.00 0.00 N ATOM 300 CA LYS A 22 22.440 17.097 18.687 1.00 0.00 C ATOM 301 C LYS A 22 23.467 16.740 19.776 1.00 0.00 C ATOM 302 O LYS A 22 24.549 17.322 19.833 1.00 0.00 O ATOM 303 CB LYS A 22 22.898 16.780 17.254 1.00 0.00 C ATOM 304 CG LYS A 22 23.175 15.323 16.885 1.00 0.00 C ATOM 305 CD LYS A 22 24.517 14.819 17.422 1.00 0.00 C ATOM 306 CE LYS A 22 25.182 13.854 16.445 1.00 0.00 C ATOM 307 NZ LYS A 22 24.349 12.656 16.180 1.00 0.00 N ATOM 0 H LYS A 22 23.060 19.060 18.967 1.00 0.00 H new ATOM 0 HA LYS A 22 21.558 16.502 18.925 1.00 0.00 H new ATOM 0 HB2 LYS A 22 22.136 17.156 16.571 1.00 0.00 H new ATOM 0 HB3 LYS A 22 23.807 17.350 17.062 1.00 0.00 H new ATOM 0 HG2 LYS A 22 22.374 14.696 17.276 1.00 0.00 H new ATOM 0 HG3 LYS A 22 23.161 15.219 15.800 1.00 0.00 H new ATOM 0 HD2 LYS A 22 25.178 15.666 17.606 1.00 0.00 H new ATOM 0 HD3 LYS A 22 24.363 14.321 18.379 1.00 0.00 H new ATOM 0 HE2 LYS A 22 25.380 14.371 15.506 1.00 0.00 H new ATOM 0 HE3 LYS A 22 26.146 13.542 16.846 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 24.877 11.992 15.579 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 24.110 12.193 17.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 23.475 12.942 15.695 1.00 0.00 H new ATOM 321 N CYS A 23 23.140 15.806 20.666 1.00 0.00 N ATOM 322 CA CYS A 23 23.998 15.423 21.781 1.00 0.00 C ATOM 323 C CYS A 23 25.067 14.417 21.327 1.00 0.00 C ATOM 324 O CYS A 23 24.744 13.438 20.652 1.00 0.00 O ATOM 325 CB CYS A 23 23.106 14.838 22.879 1.00 0.00 C ATOM 326 SG CYS A 23 22.121 16.018 23.847 1.00 0.00 S ATOM 0 H CYS A 23 22.262 15.289 20.632 1.00 0.00 H new ATOM 0 HA CYS A 23 24.532 16.292 22.166 1.00 0.00 H new ATOM 0 HB2 CYS A 23 22.424 14.123 22.418 1.00 0.00 H new ATOM 0 HB3 CYS A 23 23.738 14.277 23.568 1.00 0.00 H new ATOM 331 N ILE A 24 26.333 14.614 21.709 1.00 0.00 N ATOM 332 CA ILE A 24 27.431 13.675 21.423 1.00 0.00 C ATOM 333 C ILE A 24 28.119 13.296 22.734 1.00 0.00 C ATOM 334 O ILE A 24 28.665 14.158 23.432 1.00 0.00 O ATOM 335 CB ILE A 24 28.409 14.237 20.363 1.00 0.00 C ATOM 336 CG1 ILE A 24 27.648 14.512 19.047 1.00 0.00 C ATOM 337 CG2 ILE A 24 29.575 13.254 20.129 1.00 0.00 C ATOM 338 CD1 ILE A 24 28.506 15.010 17.878 1.00 0.00 C ATOM 0 H ILE A 24 26.631 15.438 22.231 1.00 0.00 H new ATOM 0 HA ILE A 24 27.025 12.766 20.980 1.00 0.00 H new ATOM 0 HB ILE A 24 28.830 15.175 20.726 1.00 0.00 H new ATOM 0 HG12 ILE A 24 27.145 13.595 18.740 1.00 0.00 H new ATOM 0 HG13 ILE A 24 26.871 15.251 19.245 1.00 0.00 H new ATOM 0 HG21 ILE A 24 30.253 13.665 19.381 1.00 0.00 H new ATOM 0 HG22 ILE A 24 30.115 13.101 21.063 1.00 0.00 H new ATOM 0 HG23 ILE A 24 29.182 12.300 19.777 1.00 0.00 H new ATOM 0 HD11 ILE A 24 27.873 15.171 17.005 1.00 0.00 H new ATOM 0 HD12 ILE A 24 28.989 15.947 18.154 1.00 0.00 H new ATOM 0 HD13 ILE A 24 29.267 14.266 17.642 1.00 0.00 H new ATOM 350 N GLY A 25 28.081 12.001 23.060 1.00 0.00 N ATOM 351 CA GLY A 25 28.602 11.416 24.295 1.00 0.00 C ATOM 352 C GLY A 25 27.782 11.837 25.509 1.00 0.00 C ATOM 353 O GLY A 25 26.895 11.109 25.964 1.00 0.00 O ATOM 0 H GLY A 25 27.668 11.303 22.442 1.00 0.00 H new ATOM 0 HA2 GLY A 25 28.598 10.329 24.213 1.00 0.00 H new ATOM 0 HA3 GLY A 25 29.639 11.721 24.433 1.00 0.00 H new ATOM 357 N GLU A 26 28.108 13.020 26.026 1.00 0.00 N ATOM 358 CA GLU A 26 27.536 13.621 27.234 1.00 0.00 C ATOM 359 C GLU A 26 27.364 15.156 27.118 1.00 0.00 C ATOM 360 O GLU A 26 26.956 15.807 28.082 1.00 0.00 O ATOM 361 CB GLU A 26 28.446 13.260 28.427 1.00 0.00 C ATOM 362 CG GLU A 26 28.663 11.750 28.594 1.00 0.00 C ATOM 363 CD GLU A 26 29.448 11.390 29.850 1.00 0.00 C ATOM 364 OE1 GLU A 26 30.600 11.853 30.021 1.00 0.00 O ATOM 365 OE2 GLU A 26 28.948 10.583 30.666 1.00 0.00 O ATOM 0 H GLU A 26 28.813 13.617 25.594 1.00 0.00 H new ATOM 0 HA GLU A 26 26.533 13.220 27.380 1.00 0.00 H new ATOM 0 HB2 GLU A 26 29.413 13.746 28.297 1.00 0.00 H new ATOM 0 HB3 GLU A 26 28.009 13.660 29.342 1.00 0.00 H new ATOM 0 HG2 GLU A 26 27.694 11.252 28.624 1.00 0.00 H new ATOM 0 HG3 GLU A 26 29.192 11.367 27.721 1.00 0.00 H new ATOM 372 N GLU A 27 27.675 15.758 25.961 1.00 0.00 N ATOM 373 CA GLU A 27 27.724 17.218 25.738 1.00 0.00 C ATOM 374 C GLU A 27 27.011 17.648 24.436 1.00 0.00 C ATOM 375 O GLU A 27 26.811 16.847 23.520 1.00 0.00 O ATOM 376 CB GLU A 27 29.189 17.701 25.735 1.00 0.00 C ATOM 377 CG GLU A 27 29.946 17.545 27.067 1.00 0.00 C ATOM 378 CD GLU A 27 29.607 18.608 28.123 1.00 0.00 C ATOM 379 OE1 GLU A 27 28.527 19.241 28.070 1.00 0.00 O ATOM 380 OE2 GLU A 27 30.436 18.828 29.038 1.00 0.00 O ATOM 0 H GLU A 27 27.908 15.226 25.122 1.00 0.00 H new ATOM 0 HA GLU A 27 27.184 17.688 26.560 1.00 0.00 H new ATOM 0 HB2 GLU A 27 29.731 17.154 24.964 1.00 0.00 H new ATOM 0 HB3 GLU A 27 29.205 18.753 25.450 1.00 0.00 H new ATOM 0 HG2 GLU A 27 29.729 16.560 27.480 1.00 0.00 H new ATOM 0 HG3 GLU A 27 31.017 17.579 26.867 1.00 0.00 H new ATOM 387 N CYS A 28 26.610 18.921 24.359 1.00 0.00 N ATOM 388 CA CYS A 28 25.829 19.485 23.255 1.00 0.00 C ATOM 389 C CYS A 28 26.717 19.994 22.106 1.00 0.00 C ATOM 390 O CYS A 28 27.649 20.783 22.316 1.00 0.00 O ATOM 391 CB CYS A 28 24.926 20.597 23.814 1.00 0.00 C ATOM 392 SG CYS A 28 23.951 21.520 22.591 1.00 0.00 S ATOM 0 H CYS A 28 26.826 19.606 25.083 1.00 0.00 H new ATOM 0 HA CYS A 28 25.214 18.698 22.819 1.00 0.00 H new ATOM 0 HB2 CYS A 28 24.240 20.153 24.536 1.00 0.00 H new ATOM 0 HB3 CYS A 28 25.550 21.304 24.361 1.00 0.00 H new ATOM 397 N LYS A 29 26.384 19.579 20.879 1.00 0.00 N ATOM 398 CA LYS A 29 26.964 20.023 19.605 1.00 0.00 C ATOM 399 C LYS A 29 25.842 20.465 18.649 1.00 0.00 C ATOM 400 O LYS A 29 24.684 20.082 18.834 1.00 0.00 O ATOM 401 CB LYS A 29 27.819 18.881 19.024 1.00 0.00 C ATOM 402 CG LYS A 29 29.073 18.521 19.851 1.00 0.00 C ATOM 403 CD LYS A 29 30.093 19.667 19.971 1.00 0.00 C ATOM 404 CE LYS A 29 31.487 19.182 20.397 1.00 0.00 C ATOM 405 NZ LYS A 29 31.525 18.630 21.773 1.00 0.00 N ATOM 0 H LYS A 29 25.655 18.879 20.739 1.00 0.00 H new ATOM 0 HA LYS A 29 27.613 20.886 19.754 1.00 0.00 H new ATOM 0 HB2 LYS A 29 27.196 17.992 18.931 1.00 0.00 H new ATOM 0 HB3 LYS A 29 28.133 19.158 18.017 1.00 0.00 H new ATOM 0 HG2 LYS A 29 28.762 18.219 20.851 1.00 0.00 H new ATOM 0 HG3 LYS A 29 29.561 17.660 19.395 1.00 0.00 H new ATOM 0 HD2 LYS A 29 30.169 20.181 19.013 1.00 0.00 H new ATOM 0 HD3 LYS A 29 29.730 20.396 20.696 1.00 0.00 H new ATOM 0 HE2 LYS A 29 31.827 18.418 19.698 1.00 0.00 H new ATOM 0 HE3 LYS A 29 32.189 20.013 20.327 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 32.493 18.322 21.997 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 31.230 19.363 22.449 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 30.879 17.818 21.839 1.00 0.00 H new ATOM 419 N CYS A 30 26.161 21.265 17.631 1.00 0.00 N ATOM 420 CA CYS A 30 25.159 21.805 16.701 1.00 0.00 C ATOM 421 C CYS A 30 25.447 21.433 15.234 1.00 0.00 C ATOM 422 O CYS A 30 26.597 21.422 14.790 1.00 0.00 O ATOM 423 CB CYS A 30 24.997 23.321 16.886 1.00 0.00 C ATOM 424 SG CYS A 30 24.898 24.021 18.562 1.00 0.00 S ATOM 0 H CYS A 30 27.116 21.558 17.425 1.00 0.00 H new ATOM 0 HA CYS A 30 24.208 21.334 16.949 1.00 0.00 H new ATOM 0 HB2 CYS A 30 25.835 23.802 16.382 1.00 0.00 H new ATOM 0 HB3 CYS A 30 24.093 23.619 16.355 1.00 0.00 H new ATOM 429 N VAL A 31 24.387 21.138 14.476 1.00 0.00 N ATOM 430 CA VAL A 31 24.405 20.512 13.141 1.00 0.00 C ATOM 431 C VAL A 31 23.489 21.231 12.136 1.00 0.00 C ATOM 432 O VAL A 31 22.534 21.899 12.545 1.00 0.00 O ATOM 433 CB VAL A 31 24.016 19.015 13.223 1.00 0.00 C ATOM 434 CG1 VAL A 31 25.172 18.180 13.779 1.00 0.00 C ATOM 435 CG2 VAL A 31 22.753 18.740 14.048 1.00 0.00 C ATOM 0 H VAL A 31 23.438 21.339 14.791 1.00 0.00 H new ATOM 0 HA VAL A 31 25.429 20.601 12.778 1.00 0.00 H new ATOM 0 HB VAL A 31 23.795 18.723 12.196 1.00 0.00 H new ATOM 0 HG11 VAL A 31 24.874 17.133 13.827 1.00 0.00 H new ATOM 0 HG12 VAL A 31 26.040 18.281 13.128 1.00 0.00 H new ATOM 0 HG13 VAL A 31 25.426 18.531 14.779 1.00 0.00 H new ATOM 0 HG21 VAL A 31 22.550 17.669 14.056 1.00 0.00 H new ATOM 0 HG22 VAL A 31 22.903 19.088 15.070 1.00 0.00 H new ATOM 0 HG23 VAL A 31 21.908 19.267 13.606 1.00 0.00 H new ATOM 445 N PRO A 32 23.733 21.076 10.818 1.00 0.00 N ATOM 446 CA PRO A 32 22.833 21.553 9.774 1.00 0.00 C ATOM 447 C PRO A 32 21.524 20.756 9.720 1.00 0.00 C ATOM 448 O PRO A 32 21.465 19.561 10.049 1.00 0.00 O ATOM 449 CB PRO A 32 23.616 21.422 8.461 1.00 0.00 C ATOM 450 CG PRO A 32 24.552 20.248 8.737 1.00 0.00 C ATOM 451 CD PRO A 32 24.887 20.423 10.214 1.00 0.00 C ATOM 0 HA PRO A 32 22.531 22.582 9.967 1.00 0.00 H new ATOM 0 HB2 PRO A 32 22.957 21.223 7.616 1.00 0.00 H new ATOM 0 HB3 PRO A 32 24.168 22.332 8.227 1.00 0.00 H new ATOM 0 HG2 PRO A 32 24.068 19.291 8.543 1.00 0.00 H new ATOM 0 HG3 PRO A 32 25.444 20.287 8.112 1.00 0.00 H new ATOM 0 HD2 PRO A 32 25.080 19.460 10.686 1.00 0.00 H new ATOM 0 HD3 PRO A 32 25.786 21.026 10.340 1.00 0.00 H new ATOM 459 N TYR A 33 20.483 21.411 9.205 1.00 0.00 N ATOM 460 CA TYR A 33 19.148 20.856 8.947 1.00 0.00 C ATOM 461 C TYR A 33 19.127 19.918 7.741 1.00 0.00 C ATOM 462 O TYR A 33 19.454 20.350 6.612 1.00 0.00 O ATOM 463 CB TYR A 33 18.141 22.004 8.791 1.00 0.00 C ATOM 464 CG TYR A 33 17.732 22.668 10.090 1.00 0.00 C ATOM 465 CD1 TYR A 33 16.814 22.021 10.940 1.00 0.00 C ATOM 466 CD2 TYR A 33 18.232 23.937 10.436 1.00 0.00 C ATOM 467 CE1 TYR A 33 16.386 22.646 12.129 1.00 0.00 C ATOM 468 CE2 TYR A 33 17.810 24.566 11.622 1.00 0.00 C ATOM 469 CZ TYR A 33 16.890 23.918 12.475 1.00 0.00 C ATOM 470 OH TYR A 33 16.490 24.517 13.626 1.00 0.00 O ATOM 471 OXT TYR A 33 18.796 18.722 7.940 1.00 0.00 O ATOM 0 H TYR A 33 20.549 22.394 8.942 1.00 0.00 H new ATOM 0 HA TYR A 33 18.862 20.244 9.802 1.00 0.00 H new ATOM 0 HB2 TYR A 33 18.570 22.759 8.132 1.00 0.00 H new ATOM 0 HB3 TYR A 33 17.248 21.621 8.297 1.00 0.00 H new ATOM 0 HD1 TYR A 33 16.437 21.043 10.680 1.00 0.00 H new ATOM 0 HD2 TYR A 33 18.942 24.430 9.789 1.00 0.00 H new ATOM 0 HE1 TYR A 33 15.674 22.152 12.774 1.00 0.00 H new ATOM 0 HE2 TYR A 33 18.190 25.544 11.880 1.00 0.00 H new ATOM 0 HH TYR A 33 16.933 25.387 13.713 1.00 0.00 H new TER 481 TYR A 33