USER MOD reduce.3.24.130724 H: found=0, std=0, add=238, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 238 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 ALA N :NH3+ -140:sc= -0.106 (180deg=-1.59!) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 66:sc= 1.25 USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 36.657 24.403 16.468 1.00 0.00 N ATOM 2 CA ALA A 1 36.181 24.991 15.204 1.00 0.00 C ATOM 3 C ALA A 1 34.856 24.378 14.746 1.00 0.00 C ATOM 4 O ALA A 1 34.696 23.157 14.777 1.00 0.00 O ATOM 5 CB ALA A 1 37.240 24.888 14.101 1.00 0.00 C ATOM 0 H1 ALA A 1 37.057 25.151 17.070 1.00 0.00 H new ATOM 0 H2 ALA A 1 35.861 23.950 16.962 1.00 0.00 H new ATOM 0 H3 ALA A 1 37.389 23.692 16.266 1.00 0.00 H new ATOM 0 HA ALA A 1 36.000 26.048 15.400 1.00 0.00 H new ATOM 0 HB1 ALA A 1 36.854 25.332 13.183 1.00 0.00 H new ATOM 0 HB2 ALA A 1 38.140 25.419 14.410 1.00 0.00 H new ATOM 0 HB3 ALA A 1 37.480 23.840 13.924 1.00 0.00 H new ATOM 13 N PHE A 2 33.955 25.236 14.254 1.00 0.00 N ATOM 14 CA PHE A 2 32.678 24.924 13.591 1.00 0.00 C ATOM 15 C PHE A 2 31.678 24.056 14.386 1.00 0.00 C ATOM 16 O PHE A 2 31.064 23.153 13.814 1.00 0.00 O ATOM 17 CB PHE A 2 32.923 24.420 12.155 1.00 0.00 C ATOM 18 CG PHE A 2 33.875 25.274 11.338 1.00 0.00 C ATOM 19 CD1 PHE A 2 33.475 26.544 10.875 1.00 0.00 C ATOM 20 CD2 PHE A 2 35.167 24.805 11.056 1.00 0.00 C ATOM 21 CE1 PHE A 2 34.377 27.341 10.154 1.00 0.00 C ATOM 22 CE2 PHE A 2 36.070 25.602 10.329 1.00 0.00 C ATOM 23 CZ PHE A 2 35.681 26.874 9.892 1.00 0.00 C ATOM 0 H PHE A 2 34.108 26.243 14.312 1.00 0.00 H new ATOM 0 HA PHE A 2 32.146 25.874 13.544 1.00 0.00 H new ATOM 0 HB2 PHE A 2 33.317 23.405 12.203 1.00 0.00 H new ATOM 0 HB3 PHE A 2 31.967 24.367 11.635 1.00 0.00 H new ATOM 0 HD1 PHE A 2 32.476 26.903 11.075 1.00 0.00 H new ATOM 0 HD2 PHE A 2 35.470 23.827 11.399 1.00 0.00 H new ATOM 0 HE1 PHE A 2 34.072 28.314 9.799 1.00 0.00 H new ATOM 0 HE2 PHE A 2 37.061 25.234 10.108 1.00 0.00 H new ATOM 0 HZ PHE A 2 36.380 27.497 9.354 1.00 0.00 H new ATOM 33 N CYS A 3 31.485 24.311 15.687 1.00 0.00 N ATOM 34 CA CYS A 3 30.379 23.696 16.434 1.00 0.00 C ATOM 35 C CYS A 3 29.050 24.406 16.084 1.00 0.00 C ATOM 36 O CYS A 3 28.974 25.640 16.071 1.00 0.00 O ATOM 37 CB CYS A 3 30.679 23.672 17.943 1.00 0.00 C ATOM 38 SG CYS A 3 30.644 25.253 18.839 1.00 0.00 S ATOM 0 H CYS A 3 32.074 24.933 16.240 1.00 0.00 H new ATOM 0 HA CYS A 3 30.272 22.653 16.136 1.00 0.00 H new ATOM 0 HB2 CYS A 3 29.961 23.003 18.417 1.00 0.00 H new ATOM 0 HB3 CYS A 3 31.666 23.230 18.081 1.00 0.00 H new ATOM 43 N ASN A 4 27.997 23.645 15.764 1.00 0.00 N ATOM 44 CA ASN A 4 26.686 24.176 15.357 1.00 0.00 C ATOM 45 C ASN A 4 25.866 24.569 16.601 1.00 0.00 C ATOM 46 O ASN A 4 24.907 23.893 17.000 1.00 0.00 O ATOM 47 CB ASN A 4 25.959 23.192 14.419 1.00 0.00 C ATOM 48 CG ASN A 4 26.847 22.670 13.304 1.00 0.00 C ATOM 49 OD1 ASN A 4 27.393 21.580 13.392 1.00 0.00 O ATOM 50 ND2 ASN A 4 27.033 23.419 12.243 1.00 0.00 N ATOM 0 H ASN A 4 28.030 22.626 15.780 1.00 0.00 H new ATOM 0 HA ASN A 4 26.824 25.087 14.775 1.00 0.00 H new ATOM 0 HB2 ASN A 4 25.586 22.351 15.003 1.00 0.00 H new ATOM 0 HB3 ASN A 4 25.091 23.688 13.983 1.00 0.00 H new ATOM 0 HD21 ASN A 4 27.635 23.092 11.487 1.00 0.00 H new ATOM 0 HD22 ASN A 4 26.575 24.328 12.174 1.00 0.00 H new ATOM 57 N LEU A 5 26.309 25.642 17.264 1.00 0.00 N ATOM 58 CA LEU A 5 25.794 26.087 18.556 1.00 0.00 C ATOM 59 C LEU A 5 24.350 26.591 18.488 1.00 0.00 C ATOM 60 O LEU A 5 23.568 26.237 19.361 1.00 0.00 O ATOM 61 CB LEU A 5 26.734 27.155 19.138 1.00 0.00 C ATOM 62 CG LEU A 5 26.328 27.665 20.534 1.00 0.00 C ATOM 63 CD1 LEU A 5 26.179 26.550 21.575 1.00 0.00 C ATOM 64 CD2 LEU A 5 27.385 28.649 21.026 1.00 0.00 C ATOM 0 H LEU A 5 27.055 26.238 16.905 1.00 0.00 H new ATOM 0 HA LEU A 5 25.769 25.222 19.218 1.00 0.00 H new ATOM 0 HB2 LEU A 5 27.742 26.744 19.193 1.00 0.00 H new ATOM 0 HB3 LEU A 5 26.772 28.001 18.452 1.00 0.00 H new ATOM 0 HG LEU A 5 25.351 28.135 20.425 1.00 0.00 H new ATOM 0 HD11 LEU A 5 25.892 26.983 22.533 1.00 0.00 H new ATOM 0 HD12 LEU A 5 25.411 25.848 21.249 1.00 0.00 H new ATOM 0 HD13 LEU A 5 27.128 26.025 21.684 1.00 0.00 H new ATOM 0 HD21 LEU A 5 27.108 29.017 22.014 1.00 0.00 H new ATOM 0 HD22 LEU A 5 28.351 28.147 21.083 1.00 0.00 H new ATOM 0 HD23 LEU A 5 27.453 29.487 20.333 1.00 0.00 H new ATOM 76 N ARG A 6 23.953 27.351 17.460 1.00 0.00 N ATOM 77 CA ARG A 6 22.556 27.815 17.313 1.00 0.00 C ATOM 78 C ARG A 6 21.583 26.635 17.174 1.00 0.00 C ATOM 79 O ARG A 6 20.565 26.598 17.867 1.00 0.00 O ATOM 80 CB ARG A 6 22.465 28.832 16.159 1.00 0.00 C ATOM 81 CG ARG A 6 21.025 29.293 15.879 1.00 0.00 C ATOM 82 CD ARG A 6 20.959 30.573 15.035 1.00 0.00 C ATOM 83 NE ARG A 6 21.596 30.451 13.706 1.00 0.00 N ATOM 84 CZ ARG A 6 21.665 31.421 12.810 1.00 0.00 C ATOM 85 NH1 ARG A 6 21.082 32.572 12.982 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 22.345 31.267 11.713 1.00 0.00 N ATOM 0 H ARG A 6 24.575 27.661 16.714 1.00 0.00 H new ATOM 0 HA ARG A 6 22.247 28.333 18.221 1.00 0.00 H new ATOM 0 HB2 ARG A 6 23.079 29.700 16.398 1.00 0.00 H new ATOM 0 HB3 ARG A 6 22.881 28.386 15.255 1.00 0.00 H new ATOM 0 HG2 ARG A 6 20.488 28.497 15.364 1.00 0.00 H new ATOM 0 HG3 ARG A 6 20.513 29.462 16.826 1.00 0.00 H new ATOM 0 HD2 ARG A 6 19.914 30.854 14.901 1.00 0.00 H new ATOM 0 HD3 ARG A 6 21.440 31.383 15.584 1.00 0.00 H new ATOM 0 HE ARG A 6 22.013 29.552 13.463 1.00 0.00 H new ATOM 0 HH11 ARG A 6 20.548 32.751 13.832 1.00 0.00 H new ATOM 0 HH12 ARG A 6 21.159 33.295 12.266 1.00 0.00 H new ATOM 0 HH21 ARG A 6 22.834 30.390 11.535 1.00 0.00 H new ATOM 0 HH22 ARG A 6 22.390 32.024 11.030 1.00 0.00 H new ATOM 100 N ARG A 7 21.929 25.627 16.364 1.00 0.00 N ATOM 101 CA ARG A 7 21.144 24.393 16.180 1.00 0.00 C ATOM 102 C ARG A 7 21.070 23.561 17.466 1.00 0.00 C ATOM 103 O ARG A 7 20.036 22.964 17.761 1.00 0.00 O ATOM 104 CB ARG A 7 21.779 23.586 15.029 1.00 0.00 C ATOM 105 CG ARG A 7 20.838 22.571 14.355 1.00 0.00 C ATOM 106 CD ARG A 7 19.588 23.187 13.697 1.00 0.00 C ATOM 107 NE ARG A 7 19.902 24.388 12.901 1.00 0.00 N ATOM 108 CZ ARG A 7 19.069 25.365 12.605 1.00 0.00 C ATOM 109 NH1 ARG A 7 17.780 25.228 12.724 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 19.531 26.512 12.206 1.00 0.00 N ATOM 0 H ARG A 7 22.781 25.644 15.804 1.00 0.00 H new ATOM 0 HA ARG A 7 20.116 24.655 15.931 1.00 0.00 H new ATOM 0 HB2 ARG A 7 22.141 24.282 14.273 1.00 0.00 H new ATOM 0 HB3 ARG A 7 22.649 23.054 15.414 1.00 0.00 H new ATOM 0 HG2 ARG A 7 21.399 22.025 13.597 1.00 0.00 H new ATOM 0 HG3 ARG A 7 20.518 21.843 15.100 1.00 0.00 H new ATOM 0 HD2 ARG A 7 19.115 22.443 13.055 1.00 0.00 H new ATOM 0 HD3 ARG A 7 18.865 23.447 14.470 1.00 0.00 H new ATOM 0 HE ARG A 7 20.855 24.470 12.546 1.00 0.00 H new ATOM 0 HH11 ARG A 7 17.389 24.346 13.054 1.00 0.00 H new ATOM 0 HH12 ARG A 7 17.161 26.003 12.487 1.00 0.00 H new ATOM 0 HH21 ARG A 7 20.537 26.655 12.122 1.00 0.00 H new ATOM 0 HH22 ARG A 7 18.887 27.269 11.977 1.00 0.00 H new ATOM 124 N CYS A 8 22.148 23.567 18.246 1.00 0.00 N ATOM 125 CA CYS A 8 22.244 22.922 19.553 1.00 0.00 C ATOM 126 C CYS A 8 21.379 23.639 20.604 1.00 0.00 C ATOM 127 O CYS A 8 20.528 23.011 21.225 1.00 0.00 O ATOM 128 CB CYS A 8 23.724 22.908 19.940 1.00 0.00 C ATOM 129 SG CYS A 8 24.192 22.134 21.501 1.00 0.00 S ATOM 0 H CYS A 8 23.011 24.039 17.975 1.00 0.00 H new ATOM 0 HA CYS A 8 21.859 21.903 19.506 1.00 0.00 H new ATOM 0 HB2 CYS A 8 24.272 22.406 19.142 1.00 0.00 H new ATOM 0 HB3 CYS A 8 24.071 23.941 19.964 1.00 0.00 H new ATOM 134 N GLU A 9 21.520 24.961 20.740 1.00 0.00 N ATOM 135 CA GLU A 9 20.779 25.824 21.670 1.00 0.00 C ATOM 136 C GLU A 9 19.261 25.700 21.505 1.00 0.00 C ATOM 137 O GLU A 9 18.570 25.474 22.502 1.00 0.00 O ATOM 138 CB GLU A 9 21.203 27.290 21.456 1.00 0.00 C ATOM 139 CG GLU A 9 22.563 27.643 22.085 1.00 0.00 C ATOM 140 CD GLU A 9 22.447 28.261 23.486 1.00 0.00 C ATOM 141 OE1 GLU A 9 21.450 28.006 24.204 1.00 0.00 O ATOM 142 OE2 GLU A 9 23.349 29.049 23.868 1.00 0.00 O1- ATOM 0 H GLU A 9 22.188 25.487 20.176 1.00 0.00 H new ATOM 0 HA GLU A 9 21.022 25.499 22.681 1.00 0.00 H new ATOM 0 HB2 GLU A 9 21.245 27.494 20.386 1.00 0.00 H new ATOM 0 HB3 GLU A 9 20.439 27.944 21.876 1.00 0.00 H new ATOM 0 HG2 GLU A 9 23.173 26.741 22.143 1.00 0.00 H new ATOM 0 HG3 GLU A 9 23.087 28.340 21.431 1.00 0.00 H new ATOM 149 N LEU A 10 18.742 25.769 20.272 1.00 0.00 N ATOM 150 CA LEU A 10 17.303 25.609 20.019 1.00 0.00 C ATOM 151 C LEU A 10 16.823 24.156 20.200 1.00 0.00 C ATOM 152 O LEU A 10 15.653 23.917 20.492 1.00 0.00 O ATOM 153 CB LEU A 10 16.930 26.230 18.656 1.00 0.00 C ATOM 154 CG LEU A 10 17.459 25.520 17.394 1.00 0.00 C ATOM 155 CD1 LEU A 10 16.520 24.422 16.888 1.00 0.00 C ATOM 156 CD2 LEU A 10 17.625 26.528 16.254 1.00 0.00 C ATOM 0 H LEU A 10 19.298 25.935 19.433 1.00 0.00 H new ATOM 0 HA LEU A 10 16.756 26.164 20.781 1.00 0.00 H new ATOM 0 HB2 LEU A 10 15.843 26.273 18.590 1.00 0.00 H new ATOM 0 HB3 LEU A 10 17.291 27.258 18.642 1.00 0.00 H new ATOM 0 HG LEU A 10 18.409 25.070 17.682 1.00 0.00 H new ATOM 0 HD11 LEU A 10 16.947 23.960 15.998 1.00 0.00 H new ATOM 0 HD12 LEU A 10 16.392 23.667 17.663 1.00 0.00 H new ATOM 0 HD13 LEU A 10 15.551 24.857 16.642 1.00 0.00 H new ATOM 0 HD21 LEU A 10 17.999 26.016 15.367 1.00 0.00 H new ATOM 0 HD22 LEU A 10 16.661 26.985 16.029 1.00 0.00 H new ATOM 0 HD23 LEU A 10 18.333 27.301 16.552 1.00 0.00 H new ATOM 168 N SER A 11 17.719 23.169 20.088 1.00 0.00 N ATOM 169 CA SER A 11 17.419 21.767 20.423 1.00 0.00 C ATOM 170 C SER A 11 17.434 21.518 21.941 1.00 0.00 C ATOM 171 O SER A 11 16.652 20.705 22.432 1.00 0.00 O ATOM 172 CB SER A 11 18.372 20.813 19.687 1.00 0.00 C ATOM 173 OG SER A 11 18.319 21.042 18.283 1.00 0.00 O ATOM 0 H SER A 11 18.674 23.317 19.762 1.00 0.00 H new ATOM 0 HA SER A 11 16.404 21.561 20.082 1.00 0.00 H new ATOM 0 HB2 SER A 11 19.391 20.957 20.047 1.00 0.00 H new ATOM 0 HB3 SER A 11 18.101 19.780 19.904 1.00 0.00 H new ATOM 0 HG SER A 11 18.680 21.931 18.083 1.00 0.00 H new ATOM 179 N CYS A 12 18.249 22.251 22.711 1.00 0.00 N ATOM 180 CA CYS A 12 18.247 22.224 24.178 1.00 0.00 C ATOM 181 C CYS A 12 17.045 22.976 24.777 1.00 0.00 C ATOM 182 O CYS A 12 16.450 22.516 25.755 1.00 0.00 O ATOM 183 CB CYS A 12 19.577 22.789 24.697 1.00 0.00 C ATOM 184 SG CYS A 12 21.050 21.902 24.132 1.00 0.00 S ATOM 0 H CYS A 12 18.941 22.892 22.323 1.00 0.00 H new ATOM 0 HA CYS A 12 18.144 21.188 24.501 1.00 0.00 H new ATOM 0 HB2 CYS A 12 19.658 23.832 24.389 1.00 0.00 H new ATOM 0 HB3 CYS A 12 19.559 22.779 25.787 1.00 0.00 H new ATOM 189 N ARG A 13 16.609 24.080 24.152 1.00 0.00 N ATOM 190 CA ARG A 13 15.404 24.839 24.538 1.00 0.00 C ATOM 191 C ARG A 13 14.118 24.004 24.473 1.00 0.00 C ATOM 192 O ARG A 13 13.219 24.200 25.290 1.00 0.00 O ATOM 193 CB ARG A 13 15.331 26.098 23.660 1.00 0.00 C ATOM 194 CG ARG A 13 14.377 27.161 24.226 1.00 0.00 C ATOM 195 CD ARG A 13 14.449 28.459 23.414 1.00 0.00 C ATOM 196 NE ARG A 13 15.745 29.148 23.572 1.00 0.00 N ATOM 197 CZ ARG A 13 16.044 30.116 24.417 1.00 0.00 C ATOM 198 NH1 ARG A 13 15.195 30.575 25.297 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 17.227 30.657 24.396 1.00 0.00 N ATOM 0 H ARG A 13 17.092 24.480 23.348 1.00 0.00 H new ATOM 0 HA ARG A 13 15.486 25.125 25.586 1.00 0.00 H new ATOM 0 HB2 ARG A 13 16.329 26.526 23.562 1.00 0.00 H new ATOM 0 HB3 ARG A 13 15.004 25.819 22.658 1.00 0.00 H new ATOM 0 HG2 ARG A 13 13.356 26.779 24.217 1.00 0.00 H new ATOM 0 HG3 ARG A 13 14.631 27.365 25.266 1.00 0.00 H new ATOM 0 HD2 ARG A 13 14.285 28.235 22.360 1.00 0.00 H new ATOM 0 HD3 ARG A 13 13.645 29.126 23.727 1.00 0.00 H new ATOM 0 HE ARG A 13 16.497 28.840 22.956 1.00 0.00 H new ATOM 0 HH11 ARG A 13 14.255 30.183 25.351 1.00 0.00 H new ATOM 0 HH12 ARG A 13 15.472 31.325 25.930 1.00 0.00 H new ATOM 0 HH21 ARG A 13 17.924 30.333 23.726 1.00 0.00 H new ATOM 0 HH22 ARG A 13 17.457 31.405 25.050 1.00 0.00 H new ATOM 213 N SER A 14 14.074 23.005 23.588 1.00 0.00 N ATOM 214 CA SER A 14 13.009 21.988 23.534 1.00 0.00 C ATOM 215 C SER A 14 12.937 21.105 24.794 1.00 0.00 C ATOM 216 O SER A 14 11.848 20.730 25.237 1.00 0.00 O ATOM 217 CB SER A 14 13.206 21.147 22.272 1.00 0.00 C ATOM 218 OG SER A 14 12.136 20.244 22.094 1.00 0.00 O ATOM 0 H SER A 14 14.789 22.874 22.873 1.00 0.00 H new ATOM 0 HA SER A 14 12.050 22.504 23.499 1.00 0.00 H new ATOM 0 HB2 SER A 14 13.283 21.801 21.403 1.00 0.00 H new ATOM 0 HB3 SER A 14 14.144 20.596 22.341 1.00 0.00 H new ATOM 0 HG SER A 14 12.283 19.718 21.280 1.00 0.00 H new ATOM 224 N LEU A 15 14.089 20.825 25.413 1.00 0.00 N ATOM 225 CA LEU A 15 14.214 20.093 26.683 1.00 0.00 C ATOM 226 C LEU A 15 14.014 20.989 27.922 1.00 0.00 C ATOM 227 O LEU A 15 13.634 20.493 28.986 1.00 0.00 O ATOM 228 CB LEU A 15 15.597 19.415 26.745 1.00 0.00 C ATOM 229 CG LEU A 15 15.997 18.572 25.519 1.00 0.00 C ATOM 230 CD1 LEU A 15 17.443 18.099 25.681 1.00 0.00 C ATOM 231 CD2 LEU A 15 15.090 17.356 25.338 1.00 0.00 C ATOM 0 H LEU A 15 14.992 21.110 25.033 1.00 0.00 H new ATOM 0 HA LEU A 15 13.418 19.348 26.706 1.00 0.00 H new ATOM 0 HB2 LEU A 15 16.351 20.188 26.890 1.00 0.00 H new ATOM 0 HB3 LEU A 15 15.625 18.773 27.626 1.00 0.00 H new ATOM 0 HG LEU A 15 15.893 19.202 24.635 1.00 0.00 H new ATOM 0 HD11 LEU A 15 17.730 17.502 24.815 1.00 0.00 H new ATOM 0 HD12 LEU A 15 18.102 18.964 25.760 1.00 0.00 H new ATOM 0 HD13 LEU A 15 17.529 17.494 26.583 1.00 0.00 H new ATOM 0 HD21 LEU A 15 15.409 16.791 24.462 1.00 0.00 H new ATOM 0 HD22 LEU A 15 15.152 16.721 26.222 1.00 0.00 H new ATOM 0 HD23 LEU A 15 14.061 17.687 25.201 1.00 0.00 H new ATOM 243 N GLY A 16 14.279 22.298 27.796 1.00 0.00 N ATOM 244 CA GLY A 16 14.197 23.290 28.878 1.00 0.00 C ATOM 245 C GLY A 16 15.541 23.623 29.558 1.00 0.00 C ATOM 246 O GLY A 16 15.559 24.029 30.724 1.00 0.00 O ATOM 0 H GLY A 16 14.566 22.709 26.908 1.00 0.00 H new ATOM 0 HA2 GLY A 16 13.772 24.210 28.476 1.00 0.00 H new ATOM 0 HA3 GLY A 16 13.504 22.923 29.636 1.00 0.00 H new ATOM 250 N LEU A 17 16.665 23.426 28.861 1.00 0.00 N ATOM 251 CA LEU A 17 18.028 23.732 29.314 1.00 0.00 C ATOM 252 C LEU A 17 18.834 24.426 28.192 1.00 0.00 C ATOM 253 O LEU A 17 18.374 24.489 27.051 1.00 0.00 O ATOM 254 CB LEU A 17 18.689 22.466 29.902 1.00 0.00 C ATOM 255 CG LEU A 17 18.398 21.100 29.246 1.00 0.00 C ATOM 256 CD1 LEU A 17 19.570 20.161 29.518 1.00 0.00 C ATOM 257 CD2 LEU A 17 17.173 20.393 29.844 1.00 0.00 C ATOM 0 H LEU A 17 16.649 23.030 27.921 1.00 0.00 H new ATOM 0 HA LEU A 17 18.002 24.455 30.130 1.00 0.00 H new ATOM 0 HB2 LEU A 17 19.768 22.618 29.882 1.00 0.00 H new ATOM 0 HB3 LEU A 17 18.396 22.398 30.950 1.00 0.00 H new ATOM 0 HG LEU A 17 18.229 21.303 28.188 1.00 0.00 H new ATOM 0 HD11 LEU A 17 19.374 19.192 29.058 1.00 0.00 H new ATOM 0 HD12 LEU A 17 20.481 20.585 29.097 1.00 0.00 H new ATOM 0 HD13 LEU A 17 19.693 20.034 30.594 1.00 0.00 H new ATOM 0 HD21 LEU A 17 17.022 19.438 29.340 1.00 0.00 H new ATOM 0 HD22 LEU A 17 17.336 20.220 30.908 1.00 0.00 H new ATOM 0 HD23 LEU A 17 16.290 21.018 29.709 1.00 0.00 H new ATOM 269 N LEU A 18 19.988 25.021 28.504 1.00 0.00 N ATOM 270 CA LEU A 18 20.806 25.787 27.547 1.00 0.00 C ATOM 271 C LEU A 18 21.722 24.890 26.706 1.00 0.00 C ATOM 272 O LEU A 18 21.953 23.732 27.043 1.00 0.00 O ATOM 273 CB LEU A 18 21.638 26.851 28.292 1.00 0.00 C ATOM 274 CG LEU A 18 20.788 27.949 28.950 1.00 0.00 C ATOM 275 CD1 LEU A 18 21.667 28.803 29.858 1.00 0.00 C ATOM 276 CD2 LEU A 18 20.103 28.871 27.939 1.00 0.00 C ATOM 0 H LEU A 18 20.390 24.987 29.441 1.00 0.00 H new ATOM 0 HA LEU A 18 20.119 26.277 26.857 1.00 0.00 H new ATOM 0 HB2 LEU A 18 22.238 26.360 29.058 1.00 0.00 H new ATOM 0 HB3 LEU A 18 22.333 27.313 27.591 1.00 0.00 H new ATOM 0 HG LEU A 18 20.009 27.437 29.514 1.00 0.00 H new ATOM 0 HD11 LEU A 18 21.062 29.581 30.323 1.00 0.00 H new ATOM 0 HD12 LEU A 18 22.109 28.175 30.632 1.00 0.00 H new ATOM 0 HD13 LEU A 18 22.460 29.264 29.268 1.00 0.00 H new ATOM 0 HD21 LEU A 18 19.519 29.623 28.470 1.00 0.00 H new ATOM 0 HD22 LEU A 18 20.858 29.364 27.326 1.00 0.00 H new ATOM 0 HD23 LEU A 18 19.443 28.284 27.300 1.00 0.00 H new ATOM 288 N GLY A 19 22.268 25.446 25.624 1.00 0.00 N ATOM 289 CA GLY A 19 23.264 24.780 24.765 1.00 0.00 C ATOM 290 C GLY A 19 24.717 25.199 25.053 1.00 0.00 C ATOM 291 O GLY A 19 24.986 26.354 25.403 1.00 0.00 O ATOM 0 H GLY A 19 22.031 26.387 25.310 1.00 0.00 H new ATOM 0 HA2 GLY A 19 23.175 23.701 24.892 1.00 0.00 H new ATOM 0 HA3 GLY A 19 23.033 24.998 23.722 1.00 0.00 H new ATOM 295 N LYS A 20 25.661 24.258 24.923 1.00 0.00 N ATOM 296 CA LYS A 20 27.065 24.358 25.316 1.00 0.00 C ATOM 297 C LYS A 20 28.008 23.600 24.362 1.00 0.00 C ATOM 298 O LYS A 20 27.922 22.374 24.247 1.00 0.00 O ATOM 299 CB LYS A 20 27.125 23.733 26.717 1.00 0.00 C ATOM 300 CG LYS A 20 28.388 24.085 27.487 1.00 0.00 C ATOM 301 CD LYS A 20 28.429 25.593 27.758 1.00 0.00 C ATOM 302 CE LYS A 20 29.167 25.775 29.073 1.00 0.00 C ATOM 303 NZ LYS A 20 29.300 27.197 29.449 1.00 0.00 N1+ ATOM 0 H LYS A 20 25.446 23.349 24.513 1.00 0.00 H new ATOM 0 HA LYS A 20 27.397 25.396 25.290 1.00 0.00 H new ATOM 0 HB2 LYS A 20 26.257 24.061 27.289 1.00 0.00 H new ATOM 0 HB3 LYS A 20 27.055 22.649 26.625 1.00 0.00 H new ATOM 0 HG2 LYS A 20 28.415 23.536 28.428 1.00 0.00 H new ATOM 0 HG3 LYS A 20 29.267 23.785 26.917 1.00 0.00 H new ATOM 0 HD2 LYS A 20 28.939 26.118 26.951 1.00 0.00 H new ATOM 0 HD3 LYS A 20 27.421 26.004 27.819 1.00 0.00 H new ATOM 0 HE2 LYS A 20 28.637 25.241 29.862 1.00 0.00 H new ATOM 0 HE3 LYS A 20 30.158 25.328 28.996 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 29.810 27.271 30.352 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 29.829 27.703 28.710 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 28.355 27.619 29.549 1.00 0.00 H new ATOM 317 N CYS A 21 28.931 24.298 23.702 1.00 0.00 N ATOM 318 CA CYS A 21 29.981 23.647 22.910 1.00 0.00 C ATOM 319 C CYS A 21 31.095 23.024 23.773 1.00 0.00 C ATOM 320 O CYS A 21 31.391 23.477 24.884 1.00 0.00 O ATOM 321 CB CYS A 21 30.559 24.589 21.844 1.00 0.00 C ATOM 322 SG CYS A 21 29.440 24.901 20.452 1.00 0.00 S ATOM 0 H CYS A 21 28.975 25.317 23.698 1.00 0.00 H new ATOM 0 HA CYS A 21 29.494 22.819 22.395 1.00 0.00 H new ATOM 0 HB2 CYS A 21 30.813 25.540 22.313 1.00 0.00 H new ATOM 0 HB3 CYS A 21 31.487 24.164 21.463 1.00 0.00 H new ATOM 327 N ILE A 22 31.728 21.991 23.212 1.00 0.00 N ATOM 328 CA ILE A 22 32.888 21.262 23.736 1.00 0.00 C ATOM 329 C ILE A 22 33.918 21.070 22.607 1.00 0.00 C ATOM 330 O ILE A 22 33.982 20.043 21.923 1.00 0.00 O ATOM 331 CB ILE A 22 32.442 19.975 24.475 1.00 0.00 C ATOM 332 CG1 ILE A 22 33.676 19.214 25.012 1.00 0.00 C ATOM 333 CG2 ILE A 22 31.518 19.057 23.648 1.00 0.00 C ATOM 334 CD1 ILE A 22 33.337 18.129 26.038 1.00 0.00 C ATOM 0 H ILE A 22 31.422 21.614 22.315 1.00 0.00 H new ATOM 0 HA ILE A 22 33.403 21.837 24.506 1.00 0.00 H new ATOM 0 HB ILE A 22 31.827 20.299 25.315 1.00 0.00 H new ATOM 0 HG12 ILE A 22 34.202 18.756 24.174 1.00 0.00 H new ATOM 0 HG13 ILE A 22 34.362 19.929 25.467 1.00 0.00 H new ATOM 0 HG21 ILE A 22 31.253 18.180 24.239 1.00 0.00 H new ATOM 0 HG22 ILE A 22 30.612 19.600 23.378 1.00 0.00 H new ATOM 0 HG23 ILE A 22 32.035 18.741 22.742 1.00 0.00 H new ATOM 0 HD11 ILE A 22 34.254 17.640 26.367 1.00 0.00 H new ATOM 0 HD12 ILE A 22 32.839 18.582 26.895 1.00 0.00 H new ATOM 0 HD13 ILE A 22 32.676 17.391 25.583 1.00 0.00 H new ATOM 346 N GLY A 23 34.691 22.130 22.361 1.00 0.00 N ATOM 347 CA GLY A 23 35.728 22.207 21.335 1.00 0.00 C ATOM 348 C GLY A 23 35.129 22.393 19.944 1.00 0.00 C ATOM 349 O GLY A 23 35.035 23.508 19.436 1.00 0.00 O ATOM 0 H GLY A 23 34.606 22.994 22.896 1.00 0.00 H new ATOM 0 HA2 GLY A 23 36.399 23.037 21.557 1.00 0.00 H new ATOM 0 HA3 GLY A 23 36.328 21.297 21.355 1.00 0.00 H new ATOM 353 N GLU A 24 34.712 21.279 19.351 1.00 0.00 N ATOM 354 CA GLU A 24 34.213 21.166 17.967 1.00 0.00 C ATOM 355 C GLU A 24 32.773 20.626 17.861 1.00 0.00 C ATOM 356 O GLU A 24 32.208 20.599 16.768 1.00 0.00 O ATOM 357 CB GLU A 24 35.168 20.288 17.134 1.00 0.00 C ATOM 358 CG GLU A 24 36.626 20.779 17.094 1.00 0.00 C ATOM 359 CD GLU A 24 37.494 20.254 18.246 1.00 0.00 C ATOM 360 OE1 GLU A 24 37.471 19.028 18.515 1.00 0.00 O ATOM 361 OE2 GLU A 24 38.241 21.043 18.869 1.00 0.00 O1- ATOM 0 H GLU A 24 34.709 20.383 19.838 1.00 0.00 H new ATOM 0 HA GLU A 24 34.185 22.181 17.571 1.00 0.00 H new ATOM 0 HB2 GLU A 24 35.151 19.275 17.536 1.00 0.00 H new ATOM 0 HB3 GLU A 24 34.790 20.232 16.113 1.00 0.00 H new ATOM 0 HG2 GLU A 24 37.075 20.476 16.148 1.00 0.00 H new ATOM 0 HG3 GLU A 24 36.632 21.869 17.116 1.00 0.00 H new ATOM 368 N ALA A 25 32.176 20.211 18.981 1.00 0.00 N ATOM 369 CA ALA A 25 30.859 19.569 19.078 1.00 0.00 C ATOM 370 C ALA A 25 29.991 20.255 20.155 1.00 0.00 C ATOM 371 O ALA A 25 30.479 21.168 20.826 1.00 0.00 O ATOM 372 CB ALA A 25 31.120 18.086 19.371 1.00 0.00 C ATOM 0 H ALA A 25 32.620 20.318 19.893 1.00 0.00 H new ATOM 0 HA ALA A 25 30.291 19.665 18.153 1.00 0.00 H new ATOM 0 HB1 ALA A 25 30.170 17.559 19.453 1.00 0.00 H new ATOM 0 HB2 ALA A 25 31.706 17.653 18.561 1.00 0.00 H new ATOM 0 HB3 ALA A 25 31.670 17.991 20.307 1.00 0.00 H new ATOM 378 N CYS A 26 28.727 19.851 20.347 1.00 0.00 N ATOM 379 CA CYS A 26 27.820 20.516 21.301 1.00 0.00 C ATOM 380 C CYS A 26 26.865 19.577 22.067 1.00 0.00 C ATOM 381 O CYS A 26 26.402 18.564 21.533 1.00 0.00 O ATOM 382 CB CYS A 26 27.077 21.643 20.564 1.00 0.00 C ATOM 383 SG CYS A 26 26.121 22.774 21.615 1.00 0.00 S ATOM 0 H CYS A 26 28.306 19.064 19.853 1.00 0.00 H new ATOM 0 HA CYS A 26 28.437 20.930 22.099 1.00 0.00 H new ATOM 0 HB2 CYS A 26 27.806 22.227 20.002 1.00 0.00 H new ATOM 0 HB3 CYS A 26 26.401 21.193 19.837 1.00 0.00 H new ATOM 388 N LYS A 27 26.552 19.949 23.317 1.00 0.00 N ATOM 389 CA LYS A 27 25.646 19.279 24.272 1.00 0.00 C ATOM 390 C LYS A 27 24.801 20.320 25.035 1.00 0.00 C ATOM 391 O LYS A 27 25.012 21.522 24.885 1.00 0.00 O ATOM 392 CB LYS A 27 26.476 18.436 25.265 1.00 0.00 C ATOM 393 CG LYS A 27 27.272 17.265 24.667 1.00 0.00 C ATOM 394 CD LYS A 27 26.398 16.158 24.056 1.00 0.00 C ATOM 395 CE LYS A 27 27.274 14.921 23.828 1.00 0.00 C ATOM 396 NZ LYS A 27 26.584 13.877 23.039 1.00 0.00 N1+ ATOM 0 H LYS A 27 26.956 20.793 23.722 1.00 0.00 H new ATOM 0 HA LYS A 27 24.970 18.625 23.721 1.00 0.00 H new ATOM 0 HB2 LYS A 27 27.175 19.099 25.775 1.00 0.00 H new ATOM 0 HB3 LYS A 27 25.801 18.039 26.023 1.00 0.00 H new ATOM 0 HG2 LYS A 27 27.942 17.650 23.898 1.00 0.00 H new ATOM 0 HG3 LYS A 27 27.898 16.830 25.446 1.00 0.00 H new ATOM 0 HD2 LYS A 27 25.569 15.918 24.722 1.00 0.00 H new ATOM 0 HD3 LYS A 27 25.964 16.494 23.114 1.00 0.00 H new ATOM 0 HE2 LYS A 27 28.188 15.217 23.313 1.00 0.00 H new ATOM 0 HE3 LYS A 27 27.571 14.507 24.792 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 27.218 13.062 22.912 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 25.725 13.573 23.541 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 26.323 14.261 22.108 1.00 0.00 H new ATOM 410 N CYS A 28 23.849 19.887 25.862 1.00 0.00 N ATOM 411 CA CYS A 28 23.044 20.785 26.705 1.00 0.00 C ATOM 412 C CYS A 28 23.549 20.883 28.160 1.00 0.00 C ATOM 413 O CYS A 28 24.212 19.965 28.648 1.00 0.00 O ATOM 414 CB CYS A 28 21.578 20.346 26.666 1.00 0.00 C ATOM 415 SG CYS A 28 20.882 20.083 25.020 1.00 0.00 S ATOM 0 H CYS A 28 23.610 18.901 25.970 1.00 0.00 H new ATOM 0 HA CYS A 28 23.144 21.788 26.291 1.00 0.00 H new ATOM 0 HB2 CYS A 28 21.480 19.421 27.234 1.00 0.00 H new ATOM 0 HB3 CYS A 28 20.979 21.099 27.178 1.00 0.00 H new ATOM 420 N VAL A 29 23.189 21.963 28.870 1.00 0.00 N ATOM 421 CA VAL A 29 23.497 22.204 30.299 1.00 0.00 C ATOM 422 C VAL A 29 22.350 22.929 31.038 1.00 0.00 C ATOM 423 O VAL A 29 21.754 23.854 30.482 1.00 0.00 O ATOM 424 CB VAL A 29 24.806 22.996 30.492 1.00 0.00 C ATOM 425 CG1 VAL A 29 26.031 22.219 30.000 1.00 0.00 C ATOM 426 CG2 VAL A 29 24.795 24.386 29.839 1.00 0.00 C ATOM 0 H VAL A 29 22.654 22.725 28.454 1.00 0.00 H new ATOM 0 HA VAL A 29 23.620 21.213 30.735 1.00 0.00 H new ATOM 0 HB VAL A 29 24.876 23.139 31.570 1.00 0.00 H new ATOM 0 HG11 VAL A 29 26.928 22.817 30.157 1.00 0.00 H new ATOM 0 HG12 VAL A 29 26.116 21.285 30.555 1.00 0.00 H new ATOM 0 HG13 VAL A 29 25.921 22.001 28.938 1.00 0.00 H new ATOM 0 HG21 VAL A 29 25.750 24.880 30.019 1.00 0.00 H new ATOM 0 HG22 VAL A 29 24.636 24.282 28.766 1.00 0.00 H new ATOM 0 HG23 VAL A 29 23.991 24.983 30.269 1.00 0.00 H new ATOM 436 N PRO A 30 22.026 22.561 32.294 1.00 0.00 N ATOM 437 CA PRO A 30 20.851 23.067 33.029 1.00 0.00 C ATOM 438 C PRO A 30 21.036 24.428 33.725 1.00 0.00 C ATOM 439 O PRO A 30 20.130 24.894 34.422 1.00 0.00 O ATOM 440 CB PRO A 30 20.577 21.981 34.068 1.00 0.00 C ATOM 441 CG PRO A 30 21.982 21.513 34.432 1.00 0.00 C ATOM 442 CD PRO A 30 22.689 21.527 33.080 1.00 0.00 C ATOM 0 HA PRO A 30 20.037 23.255 32.329 1.00 0.00 H new ATOM 0 HB2 PRO A 30 20.042 22.373 34.933 1.00 0.00 H new ATOM 0 HB3 PRO A 30 19.972 21.171 33.659 1.00 0.00 H new ATOM 0 HG2 PRO A 30 22.460 22.181 35.148 1.00 0.00 H new ATOM 0 HG3 PRO A 30 21.977 20.518 34.878 1.00 0.00 H new ATOM 0 HD2 PRO A 30 23.751 21.745 33.196 1.00 0.00 H new ATOM 0 HD3 PRO A 30 22.615 20.556 32.590 1.00 0.00 H new ATOM 450 N TYR A 31 22.194 25.063 33.556 1.00 0.00 N ATOM 451 CA TYR A 31 22.683 26.234 34.308 1.00 0.00 C ATOM 452 C TYR A 31 21.756 27.462 34.315 1.00 0.00 C ATOM 453 O TYR A 31 21.429 28.010 33.237 1.00 0.00 O ATOM 454 CB TYR A 31 24.100 26.583 33.814 1.00 0.00 C ATOM 455 CG TYR A 31 25.118 25.446 33.753 1.00 0.00 C ATOM 456 CD1 TYR A 31 26.165 25.525 32.815 1.00 0.00 C ATOM 457 CD2 TYR A 31 25.048 24.323 34.606 1.00 0.00 C ATOM 458 CE1 TYR A 31 27.114 24.490 32.702 1.00 0.00 C ATOM 459 CE2 TYR A 31 25.980 23.273 34.482 1.00 0.00 C ATOM 460 CZ TYR A 31 27.011 23.349 33.521 1.00 0.00 C ATOM 461 OH TYR A 31 27.879 22.316 33.367 1.00 0.00 O ATOM 462 OXT TYR A 31 21.382 27.889 35.434 1.00 0.00 O1- ATOM 0 H TYR A 31 22.863 24.761 32.848 1.00 0.00 H new ATOM 0 HA TYR A 31 22.701 25.941 35.358 1.00 0.00 H new ATOM 0 HB2 TYR A 31 24.013 27.013 32.816 1.00 0.00 H new ATOM 0 HB3 TYR A 31 24.502 27.362 34.463 1.00 0.00 H new ATOM 0 HD1 TYR A 31 26.242 26.391 32.174 1.00 0.00 H new ATOM 0 HD2 TYR A 31 24.275 24.268 35.358 1.00 0.00 H new ATOM 0 HE1 TYR A 31 27.920 24.572 31.988 1.00 0.00 H new ATOM 0 HE2 TYR A 31 25.905 22.408 35.124 1.00 0.00 H new ATOM 0 HH TYR A 31 27.666 21.611 34.014 1.00 0.00 H new TER 472 TYR A 31