USER MOD reduce.3.24.130724 H: found=0, std=0, add=231, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 231 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+ -127:sc= 0.713 (180deg=-0.216) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 SER OG : rot 180:sc= 0 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 31 TYR OH : rot -12:sc= 1.2 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 25.487 20.639 20.594 1.00 0.00 N ATOM 2 CA ALA A 1 24.107 21.145 20.571 1.00 0.00 C ATOM 3 C ALA A 1 24.053 22.585 21.065 1.00 0.00 C ATOM 4 O ALA A 1 24.646 22.918 22.092 1.00 0.00 O ATOM 5 CB ALA A 1 23.159 20.232 21.355 1.00 0.00 C ATOM 0 H1 ALA A 1 25.732 20.255 19.659 1.00 0.00 H new ATOM 0 H2 ALA A 1 26.137 21.415 20.831 1.00 0.00 H new ATOM 0 H3 ALA A 1 25.569 19.888 21.309 1.00 0.00 H new ATOM 0 HA ALA A 1 23.762 21.139 19.537 1.00 0.00 H new ATOM 0 HB1 ALA A 1 22.148 20.638 21.316 1.00 0.00 H new ATOM 0 HB2 ALA A 1 23.167 19.235 20.915 1.00 0.00 H new ATOM 0 HB3 ALA A 1 23.486 20.173 22.393 1.00 0.00 H new ATOM 13 N PHE A 2 23.348 23.445 20.334 1.00 0.00 N ATOM 14 CA PHE A 2 23.348 24.889 20.566 1.00 0.00 C ATOM 15 C PHE A 2 22.580 25.266 21.836 1.00 0.00 C ATOM 16 O PHE A 2 21.566 24.655 22.178 1.00 0.00 O ATOM 17 CB PHE A 2 22.803 25.625 19.332 1.00 0.00 C ATOM 18 CG PHE A 2 23.589 25.353 18.061 1.00 0.00 C ATOM 19 CD1 PHE A 2 24.898 25.858 17.922 1.00 0.00 C ATOM 20 CD2 PHE A 2 23.038 24.560 17.036 1.00 0.00 C ATOM 21 CE1 PHE A 2 25.653 25.559 16.774 1.00 0.00 C ATOM 22 CE2 PHE A 2 23.796 24.266 15.886 1.00 0.00 C ATOM 23 CZ PHE A 2 25.105 24.758 15.758 1.00 0.00 C ATOM 0 H PHE A 2 22.754 23.157 19.556 1.00 0.00 H new ATOM 0 HA PHE A 2 24.379 25.205 20.725 1.00 0.00 H new ATOM 0 HB2 PHE A 2 21.764 25.333 19.176 1.00 0.00 H new ATOM 0 HB3 PHE A 2 22.807 26.697 19.528 1.00 0.00 H new ATOM 0 HD1 PHE A 2 25.322 26.476 18.699 1.00 0.00 H new ATOM 0 HD2 PHE A 2 22.033 24.177 17.132 1.00 0.00 H new ATOM 0 HE1 PHE A 2 26.656 25.946 16.673 1.00 0.00 H new ATOM 0 HE2 PHE A 2 23.369 23.660 15.100 1.00 0.00 H new ATOM 0 HZ PHE A 2 25.689 24.521 14.881 1.00 0.00 H new ATOM 33 N CYS A 3 23.041 26.306 22.527 1.00 0.00 N ATOM 34 CA CYS A 3 22.460 26.827 23.765 1.00 0.00 C ATOM 35 C CYS A 3 21.030 27.361 23.535 1.00 0.00 C ATOM 36 O CYS A 3 20.797 28.158 22.622 1.00 0.00 O ATOM 37 CB CYS A 3 23.419 27.905 24.288 1.00 0.00 C ATOM 38 SG CYS A 3 22.855 29.003 25.619 1.00 0.00 S ATOM 0 H CYS A 3 23.863 26.831 22.229 1.00 0.00 H new ATOM 0 HA CYS A 3 22.351 26.039 24.510 1.00 0.00 H new ATOM 0 HB2 CYS A 3 24.323 27.403 24.634 1.00 0.00 H new ATOM 0 HB3 CYS A 3 23.705 28.531 23.443 1.00 0.00 H new ATOM 43 N ASN A 4 20.066 26.933 24.357 1.00 0.00 N ATOM 44 CA ASN A 4 18.714 27.505 24.393 1.00 0.00 C ATOM 45 C ASN A 4 18.680 28.702 25.353 1.00 0.00 C ATOM 46 O ASN A 4 18.842 28.545 26.567 1.00 0.00 O ATOM 47 CB ASN A 4 17.685 26.434 24.794 1.00 0.00 C ATOM 48 CG ASN A 4 17.385 25.488 23.650 1.00 0.00 C ATOM 49 OD1 ASN A 4 18.166 24.613 23.309 1.00 0.00 O ATOM 50 ND2 ASN A 4 16.273 25.650 22.983 1.00 0.00 N ATOM 0 H ASN A 4 20.203 26.172 25.023 1.00 0.00 H new ATOM 0 HA ASN A 4 18.448 27.859 23.397 1.00 0.00 H new ATOM 0 HB2 ASN A 4 18.063 25.867 25.645 1.00 0.00 H new ATOM 0 HB3 ASN A 4 16.763 26.918 25.117 1.00 0.00 H new ATOM 0 HD21 ASN A 4 16.064 25.049 22.186 1.00 0.00 H new ATOM 0 HD22 ASN A 4 15.614 26.378 23.259 1.00 0.00 H new ATOM 57 N LEU A 5 18.464 29.905 24.819 1.00 0.00 N ATOM 58 CA LEU A 5 18.483 31.161 25.573 1.00 0.00 C ATOM 59 C LEU A 5 17.486 31.165 26.739 1.00 0.00 C ATOM 60 O LEU A 5 17.859 31.554 27.846 1.00 0.00 O ATOM 61 CB LEU A 5 18.262 32.289 24.550 1.00 0.00 C ATOM 62 CG LEU A 5 18.278 33.743 25.042 1.00 0.00 C ATOM 63 CD1 LEU A 5 16.981 34.156 25.725 1.00 0.00 C ATOM 64 CD2 LEU A 5 19.472 34.043 25.944 1.00 0.00 C ATOM 0 H LEU A 5 18.266 30.037 23.827 1.00 0.00 H new ATOM 0 HA LEU A 5 19.441 31.306 26.072 1.00 0.00 H new ATOM 0 HB2 LEU A 5 19.028 32.192 23.780 1.00 0.00 H new ATOM 0 HB3 LEU A 5 17.301 32.114 24.067 1.00 0.00 H new ATOM 0 HG LEU A 5 18.378 34.345 24.139 1.00 0.00 H new ATOM 0 HD11 LEU A 5 17.055 35.194 26.050 1.00 0.00 H new ATOM 0 HD12 LEU A 5 16.152 34.054 25.024 1.00 0.00 H new ATOM 0 HD13 LEU A 5 16.806 33.517 26.590 1.00 0.00 H new ATOM 0 HD21 LEU A 5 19.434 35.085 26.263 1.00 0.00 H new ATOM 0 HD22 LEU A 5 19.439 33.394 26.819 1.00 0.00 H new ATOM 0 HD23 LEU A 5 20.397 33.865 25.395 1.00 0.00 H new ATOM 76 N ARG A 6 16.264 30.639 26.557 1.00 0.00 N ATOM 77 CA ARG A 6 15.291 30.475 27.653 1.00 0.00 C ATOM 78 C ARG A 6 15.837 29.599 28.778 1.00 0.00 C ATOM 79 O ARG A 6 15.854 30.018 29.930 1.00 0.00 O ATOM 80 CB ARG A 6 13.979 29.882 27.109 1.00 0.00 C ATOM 81 CG ARG A 6 13.101 30.863 26.317 1.00 0.00 C ATOM 82 CD ARG A 6 12.593 32.025 27.188 1.00 0.00 C ATOM 83 NE ARG A 6 13.459 33.215 27.113 1.00 0.00 N ATOM 84 CZ ARG A 6 13.303 34.281 26.347 1.00 0.00 C ATOM 85 NH1 ARG A 6 12.410 34.390 25.407 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 14.070 35.308 26.536 1.00 0.00 N ATOM 0 H ARG A 6 15.922 30.317 25.652 1.00 0.00 H new ATOM 0 HA ARG A 6 15.099 31.463 28.072 1.00 0.00 H new ATOM 0 HB2 ARG A 6 14.220 29.034 26.467 1.00 0.00 H new ATOM 0 HB3 ARG A 6 13.399 29.494 27.946 1.00 0.00 H new ATOM 0 HG2 ARG A 6 13.672 31.263 25.479 1.00 0.00 H new ATOM 0 HG3 ARG A 6 12.250 30.328 25.897 1.00 0.00 H new ATOM 0 HD2 ARG A 6 11.585 32.295 26.874 1.00 0.00 H new ATOM 0 HD3 ARG A 6 12.526 31.694 28.224 1.00 0.00 H new ATOM 0 HE ARG A 6 14.275 33.216 27.724 1.00 0.00 H new ATOM 0 HH11 ARG A 6 11.769 33.619 25.221 1.00 0.00 H new ATOM 0 HH12 ARG A 6 12.351 35.247 24.857 1.00 0.00 H new ATOM 0 HH21 ARG A 6 14.781 35.286 27.267 1.00 0.00 H new ATOM 0 HH22 ARG A 6 13.963 36.139 25.954 1.00 0.00 H new ATOM 100 N ARG A 7 16.347 28.409 28.455 1.00 0.00 N ATOM 101 CA ARG A 7 16.903 27.470 29.449 1.00 0.00 C ATOM 102 C ARG A 7 18.104 28.080 30.186 1.00 0.00 C ATOM 103 O ARG A 7 18.204 27.950 31.403 1.00 0.00 O ATOM 104 CB ARG A 7 17.245 26.136 28.759 1.00 0.00 C ATOM 105 CG ARG A 7 17.347 24.929 29.711 1.00 0.00 C ATOM 106 CD ARG A 7 16.002 24.505 30.329 1.00 0.00 C ATOM 107 NE ARG A 7 15.744 25.148 31.633 1.00 0.00 N ATOM 108 CZ ARG A 7 14.575 25.378 32.202 1.00 0.00 C ATOM 109 NH1 ARG A 7 13.440 25.114 31.627 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 14.548 25.907 33.386 1.00 0.00 N ATOM 0 H ARG A 7 16.389 28.062 27.497 1.00 0.00 H new ATOM 0 HA ARG A 7 16.154 27.270 30.215 1.00 0.00 H new ATOM 0 HB2 ARG A 7 16.485 25.926 28.007 1.00 0.00 H new ATOM 0 HB3 ARG A 7 18.192 26.247 28.232 1.00 0.00 H new ATOM 0 HG2 ARG A 7 17.768 24.084 29.166 1.00 0.00 H new ATOM 0 HG3 ARG A 7 18.044 25.170 30.513 1.00 0.00 H new ATOM 0 HD2 ARG A 7 15.196 24.755 29.640 1.00 0.00 H new ATOM 0 HD3 ARG A 7 15.990 23.422 30.454 1.00 0.00 H new ATOM 0 HE ARG A 7 16.566 25.450 32.156 1.00 0.00 H new ATOM 0 HH11 ARG A 7 13.425 24.709 30.691 1.00 0.00 H new ATOM 0 HH12 ARG A 7 12.565 25.312 32.112 1.00 0.00 H new ATOM 0 HH21 ARG A 7 15.420 26.138 33.861 1.00 0.00 H new ATOM 0 HH22 ARG A 7 13.654 26.092 33.842 1.00 0.00 H new ATOM 124 N CYS A 8 18.944 28.829 29.469 1.00 0.00 N ATOM 125 CA CYS A 8 20.056 29.589 30.035 1.00 0.00 C ATOM 126 C CYS A 8 19.598 30.707 30.996 1.00 0.00 C ATOM 127 O CYS A 8 20.113 30.793 32.110 1.00 0.00 O ATOM 128 CB CYS A 8 20.908 30.125 28.876 1.00 0.00 C ATOM 129 SG CYS A 8 22.377 31.062 29.372 1.00 0.00 S ATOM 0 H CYS A 8 18.867 28.925 28.456 1.00 0.00 H new ATOM 0 HA CYS A 8 20.658 28.927 30.657 1.00 0.00 H new ATOM 0 HB2 CYS A 8 21.224 29.284 28.258 1.00 0.00 H new ATOM 0 HB3 CYS A 8 20.283 30.763 28.251 1.00 0.00 H new ATOM 134 N GLU A 9 18.598 31.521 30.634 1.00 0.00 N ATOM 135 CA GLU A 9 18.020 32.548 31.518 1.00 0.00 C ATOM 136 C GLU A 9 17.479 31.958 32.830 1.00 0.00 C ATOM 137 O GLU A 9 17.758 32.488 33.908 1.00 0.00 O ATOM 138 CB GLU A 9 16.877 33.286 30.796 1.00 0.00 C ATOM 139 CG GLU A 9 17.357 34.352 29.803 1.00 0.00 C ATOM 140 CD GLU A 9 16.200 35.039 29.057 1.00 0.00 C ATOM 141 OE1 GLU A 9 15.055 34.536 29.026 1.00 0.00 O ATOM 142 OE2 GLU A 9 16.407 36.124 28.463 1.00 0.00 O1- ATOM 0 H GLU A 9 18.162 31.487 29.712 1.00 0.00 H new ATOM 0 HA GLU A 9 18.826 33.239 31.765 1.00 0.00 H new ATOM 0 HB2 GLU A 9 16.265 32.557 30.264 1.00 0.00 H new ATOM 0 HB3 GLU A 9 16.235 33.759 31.540 1.00 0.00 H new ATOM 0 HG2 GLU A 9 17.936 35.105 30.338 1.00 0.00 H new ATOM 0 HG3 GLU A 9 18.027 33.890 29.078 1.00 0.00 H new ATOM 149 N LEU A 10 16.739 30.849 32.755 1.00 0.00 N ATOM 150 CA LEU A 10 16.143 30.179 33.921 1.00 0.00 C ATOM 151 C LEU A 10 17.205 29.499 34.796 1.00 0.00 C ATOM 152 O LEU A 10 17.088 29.499 36.021 1.00 0.00 O ATOM 153 CB LEU A 10 15.090 29.165 33.438 1.00 0.00 C ATOM 154 CG LEU A 10 13.984 29.788 32.568 1.00 0.00 C ATOM 155 CD1 LEU A 10 13.147 28.710 31.880 1.00 0.00 C ATOM 156 CD2 LEU A 10 13.045 30.703 33.345 1.00 0.00 C ATOM 0 H LEU A 10 16.532 30.382 31.872 1.00 0.00 H new ATOM 0 HA LEU A 10 15.662 30.932 34.546 1.00 0.00 H new ATOM 0 HB2 LEU A 10 15.589 28.380 32.869 1.00 0.00 H new ATOM 0 HB3 LEU A 10 14.633 28.689 34.305 1.00 0.00 H new ATOM 0 HG LEU A 10 14.511 30.391 31.828 1.00 0.00 H new ATOM 0 HD11 LEU A 10 12.374 29.182 31.273 1.00 0.00 H new ATOM 0 HD12 LEU A 10 13.789 28.103 31.242 1.00 0.00 H new ATOM 0 HD13 LEU A 10 12.680 28.076 32.634 1.00 0.00 H new ATOM 0 HD21 LEU A 10 12.290 31.107 32.670 1.00 0.00 H new ATOM 0 HD22 LEU A 10 12.557 30.135 34.137 1.00 0.00 H new ATOM 0 HD23 LEU A 10 13.615 31.522 33.784 1.00 0.00 H new ATOM 168 N SER A 11 18.272 28.990 34.183 1.00 0.00 N ATOM 169 CA SER A 11 19.446 28.485 34.920 1.00 0.00 C ATOM 170 C SER A 11 20.178 29.614 35.659 1.00 0.00 C ATOM 171 O SER A 11 20.450 29.504 36.855 1.00 0.00 O ATOM 172 CB SER A 11 20.401 27.724 33.993 1.00 0.00 C ATOM 173 OG SER A 11 21.411 27.073 34.753 1.00 0.00 O ATOM 0 H SER A 11 18.355 28.913 33.169 1.00 0.00 H new ATOM 0 HA SER A 11 19.080 27.784 35.670 1.00 0.00 H new ATOM 0 HB2 SER A 11 19.845 26.990 33.410 1.00 0.00 H new ATOM 0 HB3 SER A 11 20.858 28.414 33.284 1.00 0.00 H new ATOM 0 HG SER A 11 22.013 26.589 34.150 1.00 0.00 H new ATOM 179 N CYS A 12 20.423 30.755 35.004 1.00 0.00 N ATOM 180 CA CYS A 12 21.025 31.928 35.649 1.00 0.00 C ATOM 181 C CYS A 12 20.123 32.544 36.742 1.00 0.00 C ATOM 182 O CYS A 12 20.637 33.089 37.721 1.00 0.00 O ATOM 183 CB CYS A 12 21.407 32.954 34.578 1.00 0.00 C ATOM 184 SG CYS A 12 22.652 32.387 33.385 1.00 0.00 S ATOM 0 H CYS A 12 20.211 30.891 34.016 1.00 0.00 H new ATOM 0 HA CYS A 12 21.925 31.602 36.171 1.00 0.00 H new ATOM 0 HB2 CYS A 12 20.507 33.241 34.033 1.00 0.00 H new ATOM 0 HB3 CYS A 12 21.780 33.851 35.072 1.00 0.00 H new ATOM 189 N ARG A 13 18.792 32.383 36.664 1.00 0.00 N ATOM 190 CA ARG A 13 17.854 32.765 37.743 1.00 0.00 C ATOM 191 C ARG A 13 18.135 32.008 39.054 1.00 0.00 C ATOM 192 O ARG A 13 17.982 32.596 40.124 1.00 0.00 O ATOM 193 CB ARG A 13 16.406 32.575 37.250 1.00 0.00 C ATOM 194 CG ARG A 13 15.331 33.144 38.195 1.00 0.00 C ATOM 195 CD ARG A 13 13.905 32.908 37.667 1.00 0.00 C ATOM 196 NE ARG A 13 13.609 31.470 37.532 1.00 0.00 N ATOM 197 CZ ARG A 13 12.560 30.898 36.973 1.00 0.00 C ATOM 198 NH1 ARG A 13 11.542 31.558 36.516 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 12.526 29.608 36.854 1.00 0.00 N ATOM 0 H ARG A 13 18.330 31.982 35.848 1.00 0.00 H new ATOM 0 HA ARG A 13 18.002 33.818 37.981 1.00 0.00 H new ATOM 0 HB2 ARG A 13 16.302 33.050 36.274 1.00 0.00 H new ATOM 0 HB3 ARG A 13 16.220 31.510 37.108 1.00 0.00 H new ATOM 0 HG2 ARG A 13 15.433 32.683 39.177 1.00 0.00 H new ATOM 0 HG3 ARG A 13 15.495 34.214 38.326 1.00 0.00 H new ATOM 0 HD2 ARG A 13 13.185 33.367 38.344 1.00 0.00 H new ATOM 0 HD3 ARG A 13 13.789 33.397 36.700 1.00 0.00 H new ATOM 0 HE ARG A 13 14.306 30.835 37.921 1.00 0.00 H new ATOM 0 HH11 ARG A 13 11.524 32.576 36.579 1.00 0.00 H new ATOM 0 HH12 ARG A 13 10.759 31.059 36.094 1.00 0.00 H new ATOM 0 HH21 ARG A 13 13.306 29.044 37.191 1.00 0.00 H new ATOM 0 HH22 ARG A 13 11.719 29.157 36.423 1.00 0.00 H new ATOM 213 N SER A 14 18.653 30.775 38.997 1.00 0.00 N ATOM 214 CA SER A 14 19.133 30.027 40.177 1.00 0.00 C ATOM 215 C SER A 14 20.401 30.625 40.813 1.00 0.00 C ATOM 216 O SER A 14 20.727 30.293 41.956 1.00 0.00 O ATOM 217 CB SER A 14 19.440 28.572 39.812 1.00 0.00 C ATOM 218 OG SER A 14 18.332 27.925 39.217 1.00 0.00 O ATOM 0 H SER A 14 18.754 30.259 38.123 1.00 0.00 H new ATOM 0 HA SER A 14 18.321 30.091 40.901 1.00 0.00 H new ATOM 0 HB2 SER A 14 20.287 28.542 39.127 1.00 0.00 H new ATOM 0 HB3 SER A 14 19.737 28.029 40.709 1.00 0.00 H new ATOM 0 HG SER A 14 18.572 27.000 38.999 1.00 0.00 H new ATOM 224 N LEU A 15 21.106 31.515 40.106 1.00 0.00 N ATOM 225 CA LEU A 15 22.276 32.265 40.584 1.00 0.00 C ATOM 226 C LEU A 15 21.956 33.748 40.892 1.00 0.00 C ATOM 227 O LEU A 15 22.782 34.441 41.494 1.00 0.00 O ATOM 228 CB LEU A 15 23.401 32.144 39.535 1.00 0.00 C ATOM 229 CG LEU A 15 23.700 30.721 39.019 1.00 0.00 C ATOM 230 CD1 LEU A 15 24.875 30.786 38.048 1.00 0.00 C ATOM 231 CD2 LEU A 15 24.050 29.738 40.136 1.00 0.00 C ATOM 0 H LEU A 15 20.867 31.743 39.141 1.00 0.00 H new ATOM 0 HA LEU A 15 22.597 31.831 41.531 1.00 0.00 H new ATOM 0 HB2 LEU A 15 23.143 32.771 38.682 1.00 0.00 H new ATOM 0 HB3 LEU A 15 24.316 32.552 39.965 1.00 0.00 H new ATOM 0 HG LEU A 15 22.793 30.358 38.536 1.00 0.00 H new ATOM 0 HD11 LEU A 15 25.096 29.785 37.676 1.00 0.00 H new ATOM 0 HD12 LEU A 15 24.620 31.436 37.211 1.00 0.00 H new ATOM 0 HD13 LEU A 15 25.750 31.183 38.562 1.00 0.00 H new ATOM 0 HD21 LEU A 15 24.249 28.756 39.707 1.00 0.00 H new ATOM 0 HD22 LEU A 15 24.936 30.089 40.665 1.00 0.00 H new ATOM 0 HD23 LEU A 15 23.215 29.667 40.833 1.00 0.00 H new ATOM 243 N GLY A 16 20.759 34.216 40.504 1.00 0.00 N ATOM 244 CA GLY A 16 20.205 35.549 40.780 1.00 0.00 C ATOM 245 C GLY A 16 20.199 36.548 39.610 1.00 0.00 C ATOM 246 O GLY A 16 19.877 37.715 39.836 1.00 0.00 O ATOM 0 H GLY A 16 20.117 33.641 39.959 1.00 0.00 H new ATOM 0 HA2 GLY A 16 19.180 35.426 41.129 1.00 0.00 H new ATOM 0 HA3 GLY A 16 20.770 35.990 41.601 1.00 0.00 H new ATOM 250 N LEU A 17 20.547 36.147 38.378 1.00 0.00 N ATOM 251 CA LEU A 17 20.763 37.068 37.242 1.00 0.00 C ATOM 252 C LEU A 17 20.303 36.512 35.874 1.00 0.00 C ATOM 253 O LEU A 17 19.747 35.415 35.789 1.00 0.00 O ATOM 254 CB LEU A 17 22.223 37.585 37.274 1.00 0.00 C ATOM 255 CG LEU A 17 23.346 36.652 36.778 1.00 0.00 C ATOM 256 CD1 LEU A 17 24.697 37.351 36.940 1.00 0.00 C ATOM 257 CD2 LEU A 17 23.430 35.335 37.551 1.00 0.00 C ATOM 0 H LEU A 17 20.689 35.166 38.136 1.00 0.00 H new ATOM 0 HA LEU A 17 20.103 37.926 37.368 1.00 0.00 H new ATOM 0 HB2 LEU A 17 22.264 38.498 36.680 1.00 0.00 H new ATOM 0 HB3 LEU A 17 22.453 37.863 38.302 1.00 0.00 H new ATOM 0 HG LEU A 17 23.112 36.428 35.737 1.00 0.00 H new ATOM 0 HD11 LEU A 17 25.492 36.692 36.590 1.00 0.00 H new ATOM 0 HD12 LEU A 17 24.703 38.271 36.355 1.00 0.00 H new ATOM 0 HD13 LEU A 17 24.860 37.589 37.991 1.00 0.00 H new ATOM 0 HD21 LEU A 17 24.241 34.728 37.149 1.00 0.00 H new ATOM 0 HD22 LEU A 17 23.620 35.543 38.604 1.00 0.00 H new ATOM 0 HD23 LEU A 17 22.489 34.794 37.452 1.00 0.00 H new ATOM 269 N LEU A 18 20.464 37.297 34.803 1.00 0.00 N ATOM 270 CA LEU A 18 20.067 36.942 33.429 1.00 0.00 C ATOM 271 C LEU A 18 21.095 36.031 32.736 1.00 0.00 C ATOM 272 O LEU A 18 22.208 35.859 33.226 1.00 0.00 O ATOM 273 CB LEU A 18 19.840 38.240 32.629 1.00 0.00 C ATOM 274 CG LEU A 18 18.573 38.998 33.067 1.00 0.00 C ATOM 275 CD1 LEU A 18 18.647 40.441 32.586 1.00 0.00 C ATOM 276 CD2 LEU A 18 17.309 38.362 32.484 1.00 0.00 C ATOM 0 H LEU A 18 20.886 38.224 34.866 1.00 0.00 H new ATOM 0 HA LEU A 18 19.142 36.367 33.472 1.00 0.00 H new ATOM 0 HB2 LEU A 18 20.706 38.891 32.748 1.00 0.00 H new ATOM 0 HB3 LEU A 18 19.765 37.999 31.569 1.00 0.00 H new ATOM 0 HG LEU A 18 18.523 38.954 34.155 1.00 0.00 H new ATOM 0 HD11 LEU A 18 17.749 40.975 32.897 1.00 0.00 H new ATOM 0 HD12 LEU A 18 19.524 40.924 33.017 1.00 0.00 H new ATOM 0 HD13 LEU A 18 18.721 40.459 31.499 1.00 0.00 H new ATOM 0 HD21 LEU A 18 16.434 38.923 32.814 1.00 0.00 H new ATOM 0 HD22 LEU A 18 17.362 38.379 31.395 1.00 0.00 H new ATOM 0 HD23 LEU A 18 17.229 37.330 32.827 1.00 0.00 H new ATOM 288 N GLY A 19 20.728 35.460 31.583 1.00 0.00 N ATOM 289 CA GLY A 19 21.576 34.554 30.791 1.00 0.00 C ATOM 290 C GLY A 19 21.574 34.868 29.290 1.00 0.00 C ATOM 291 O GLY A 19 20.572 35.354 28.764 1.00 0.00 O ATOM 0 H GLY A 19 19.812 35.617 31.163 1.00 0.00 H new ATOM 0 HA2 GLY A 19 22.599 34.608 31.164 1.00 0.00 H new ATOM 0 HA3 GLY A 19 21.236 33.529 30.940 1.00 0.00 H new ATOM 295 N LYS A 20 22.698 34.595 28.616 1.00 0.00 N ATOM 296 CA LYS A 20 22.956 34.774 27.172 1.00 0.00 C ATOM 297 C LYS A 20 23.614 33.525 26.579 1.00 0.00 C ATOM 298 O LYS A 20 24.361 32.838 27.278 1.00 0.00 O ATOM 299 CB LYS A 20 23.885 35.984 26.927 1.00 0.00 C ATOM 300 CG LYS A 20 23.448 37.294 27.597 1.00 0.00 C ATOM 301 CD LYS A 20 22.118 37.839 27.065 1.00 0.00 C ATOM 302 CE LYS A 20 21.592 38.872 28.056 1.00 0.00 C ATOM 303 NZ LYS A 20 20.283 39.398 27.631 1.00 0.00 N1+ ATOM 0 H LYS A 20 23.514 34.215 29.096 1.00 0.00 H new ATOM 0 HA LYS A 20 21.995 34.946 26.688 1.00 0.00 H new ATOM 0 HB2 LYS A 20 24.885 35.731 27.280 1.00 0.00 H new ATOM 0 HB3 LYS A 20 23.959 36.152 25.853 1.00 0.00 H new ATOM 0 HG2 LYS A 20 23.361 37.132 28.671 1.00 0.00 H new ATOM 0 HG3 LYS A 20 24.224 38.045 27.449 1.00 0.00 H new ATOM 0 HD2 LYS A 20 22.259 38.292 26.084 1.00 0.00 H new ATOM 0 HD3 LYS A 20 21.398 37.030 26.942 1.00 0.00 H new ATOM 0 HE2 LYS A 20 21.502 38.420 29.044 1.00 0.00 H new ATOM 0 HE3 LYS A 20 22.305 39.692 28.144 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 19.949 40.099 28.323 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 20.376 39.850 26.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 19.598 38.618 27.570 1.00 0.00 H new ATOM 317 N CYS A 21 23.392 33.258 25.294 1.00 0.00 N ATOM 318 CA CYS A 21 24.041 32.151 24.589 1.00 0.00 C ATOM 319 C CYS A 21 25.251 32.589 23.747 1.00 0.00 C ATOM 320 O CYS A 21 25.239 33.617 23.069 1.00 0.00 O ATOM 321 CB CYS A 21 23.010 31.414 23.731 1.00 0.00 C ATOM 322 SG CYS A 21 21.787 30.465 24.672 1.00 0.00 S ATOM 0 H CYS A 21 22.757 33.802 24.710 1.00 0.00 H new ATOM 0 HA CYS A 21 24.440 31.475 25.346 1.00 0.00 H new ATOM 0 HB2 CYS A 21 22.487 32.141 23.110 1.00 0.00 H new ATOM 0 HB3 CYS A 21 23.535 30.738 23.056 1.00 0.00 H new ATOM 327 N ILE A 22 26.274 31.740 23.755 1.00 0.00 N ATOM 328 CA ILE A 22 27.518 31.763 22.972 1.00 0.00 C ATOM 329 C ILE A 22 27.635 30.386 22.268 1.00 0.00 C ATOM 330 O ILE A 22 26.814 29.496 22.523 1.00 0.00 O ATOM 331 CB ILE A 22 28.685 32.134 23.937 1.00 0.00 C ATOM 332 CG1 ILE A 22 28.552 33.621 24.365 1.00 0.00 C ATOM 333 CG2 ILE A 22 30.094 31.884 23.367 1.00 0.00 C ATOM 334 CD1 ILE A 22 29.486 34.059 25.503 1.00 0.00 C ATOM 0 H ILE A 22 26.256 30.930 24.375 1.00 0.00 H new ATOM 0 HA ILE A 22 27.543 32.515 22.184 1.00 0.00 H new ATOM 0 HB ILE A 22 28.588 31.466 24.793 1.00 0.00 H new ATOM 0 HG12 ILE A 22 28.743 34.251 23.496 1.00 0.00 H new ATOM 0 HG13 ILE A 22 27.522 33.804 24.671 1.00 0.00 H new ATOM 0 HG21 ILE A 22 30.842 32.170 24.107 1.00 0.00 H new ATOM 0 HG22 ILE A 22 30.207 30.827 23.127 1.00 0.00 H new ATOM 0 HG23 ILE A 22 30.231 32.478 22.463 1.00 0.00 H new ATOM 0 HD11 ILE A 22 29.317 35.112 25.728 1.00 0.00 H new ATOM 0 HD12 ILE A 22 29.282 33.461 26.391 1.00 0.00 H new ATOM 0 HD13 ILE A 22 30.523 33.915 25.199 1.00 0.00 H new ATOM 346 N GLY A 23 28.594 30.182 21.358 1.00 0.00 N ATOM 347 CA GLY A 23 28.804 28.909 20.655 1.00 0.00 C ATOM 348 C GLY A 23 28.926 27.696 21.590 1.00 0.00 C ATOM 349 O GLY A 23 29.961 27.482 22.227 1.00 0.00 O ATOM 0 H GLY A 23 29.257 30.907 21.084 1.00 0.00 H new ATOM 0 HA2 GLY A 23 27.975 28.744 19.967 1.00 0.00 H new ATOM 0 HA3 GLY A 23 29.709 28.983 20.052 1.00 0.00 H new ATOM 353 N GLU A 24 27.847 26.908 21.684 1.00 0.00 N ATOM 354 CA GLU A 24 27.670 25.779 22.610 1.00 0.00 C ATOM 355 C GLU A 24 27.955 26.117 24.095 1.00 0.00 C ATOM 356 O GLU A 24 28.511 25.289 24.825 1.00 0.00 O ATOM 357 CB GLU A 24 28.424 24.533 22.110 1.00 0.00 C ATOM 358 CG GLU A 24 27.965 24.044 20.732 1.00 0.00 C ATOM 359 CD GLU A 24 28.514 22.644 20.450 1.00 0.00 C ATOM 360 OE1 GLU A 24 29.470 22.501 19.651 1.00 0.00 O ATOM 361 OE2 GLU A 24 28.037 21.661 21.060 1.00 0.00 O1- ATOM 0 H GLU A 24 27.032 27.047 21.087 1.00 0.00 H new ATOM 0 HA GLU A 24 26.606 25.542 22.604 1.00 0.00 H new ATOM 0 HB2 GLU A 24 29.490 24.757 22.069 1.00 0.00 H new ATOM 0 HB3 GLU A 24 28.295 23.727 22.833 1.00 0.00 H new ATOM 0 HG2 GLU A 24 26.876 24.029 20.689 1.00 0.00 H new ATOM 0 HG3 GLU A 24 28.305 24.736 19.962 1.00 0.00 H new ATOM 368 N GLU A 25 27.628 27.332 24.554 1.00 0.00 N ATOM 369 CA GLU A 25 27.891 27.807 25.926 1.00 0.00 C ATOM 370 C GLU A 25 26.820 28.802 26.416 1.00 0.00 C ATOM 371 O GLU A 25 26.456 29.736 25.705 1.00 0.00 O ATOM 372 CB GLU A 25 29.298 28.441 25.988 1.00 0.00 C ATOM 373 CG GLU A 25 29.787 28.865 27.391 1.00 0.00 C ATOM 374 CD GLU A 25 30.547 27.769 28.154 1.00 0.00 C ATOM 375 OE1 GLU A 25 31.433 28.107 28.979 1.00 0.00 O ATOM 376 OE2 GLU A 25 30.331 26.558 27.906 1.00 0.00 O1- ATOM 0 H GLU A 25 27.163 28.030 23.973 1.00 0.00 H new ATOM 0 HA GLU A 25 27.846 26.948 26.595 1.00 0.00 H new ATOM 0 HB2 GLU A 25 30.014 27.731 25.575 1.00 0.00 H new ATOM 0 HB3 GLU A 25 29.309 29.318 25.341 1.00 0.00 H new ATOM 0 HG2 GLU A 25 30.434 29.736 27.289 1.00 0.00 H new ATOM 0 HG3 GLU A 25 28.927 29.175 27.984 1.00 0.00 H new ATOM 383 N CYS A 26 26.334 28.626 27.646 1.00 0.00 N ATOM 384 CA CYS A 26 25.489 29.583 28.368 1.00 0.00 C ATOM 385 C CYS A 26 26.346 30.454 29.309 1.00 0.00 C ATOM 386 O CYS A 26 27.186 29.926 30.048 1.00 0.00 O ATOM 387 CB CYS A 26 24.421 28.792 29.138 1.00 0.00 C ATOM 388 SG CYS A 26 23.498 29.709 30.403 1.00 0.00 S ATOM 0 H CYS A 26 26.524 27.783 28.188 1.00 0.00 H new ATOM 0 HA CYS A 26 24.998 30.262 27.671 1.00 0.00 H new ATOM 0 HB2 CYS A 26 23.708 28.390 28.418 1.00 0.00 H new ATOM 0 HB3 CYS A 26 24.905 27.941 29.617 1.00 0.00 H new ATOM 393 N ALA A 27 26.117 31.770 29.324 1.00 0.00 N ATOM 394 CA ALA A 27 26.823 32.738 30.172 1.00 0.00 C ATOM 395 C ALA A 27 25.849 33.678 30.903 1.00 0.00 C ATOM 396 O ALA A 27 24.950 34.249 30.286 1.00 0.00 O ATOM 397 CB ALA A 27 27.828 33.508 29.306 1.00 0.00 C ATOM 0 H ALA A 27 25.413 32.206 28.728 1.00 0.00 H new ATOM 0 HA ALA A 27 27.362 32.205 30.955 1.00 0.00 H new ATOM 0 HB1 ALA A 27 28.361 34.232 29.923 1.00 0.00 H new ATOM 0 HB2 ALA A 27 28.541 32.810 28.868 1.00 0.00 H new ATOM 0 HB3 ALA A 27 27.297 34.031 28.510 1.00 0.00 H new ATOM 403 N CYS A 28 26.030 33.849 32.215 1.00 0.00 N ATOM 404 CA CYS A 28 25.178 34.688 33.052 1.00 0.00 C ATOM 405 C CYS A 28 25.706 36.128 33.148 1.00 0.00 C ATOM 406 O CYS A 28 26.918 36.347 33.220 1.00 0.00 O ATOM 407 CB CYS A 28 25.004 34.037 34.428 1.00 0.00 C ATOM 408 SG CYS A 28 24.409 32.321 34.418 1.00 0.00 S ATOM 0 H CYS A 28 26.786 33.399 32.731 1.00 0.00 H new ATOM 0 HA CYS A 28 24.196 34.764 32.585 1.00 0.00 H new ATOM 0 HB2 CYS A 28 25.962 34.067 34.947 1.00 0.00 H new ATOM 0 HB3 CYS A 28 24.307 34.640 35.010 1.00 0.00 H new ATOM 413 N VAL A 29 24.794 37.104 33.165 1.00 0.00 N ATOM 414 CA VAL A 29 25.078 38.550 33.059 1.00 0.00 C ATOM 415 C VAL A 29 24.157 39.396 33.962 1.00 0.00 C ATOM 416 O VAL A 29 23.017 38.994 34.222 1.00 0.00 O ATOM 417 CB VAL A 29 24.979 39.040 31.596 1.00 0.00 C ATOM 418 CG1 VAL A 29 25.963 38.320 30.663 1.00 0.00 C ATOM 419 CG2 VAL A 29 23.569 38.920 31.001 1.00 0.00 C ATOM 0 H VAL A 29 23.797 36.908 33.256 1.00 0.00 H new ATOM 0 HA VAL A 29 26.102 38.686 33.406 1.00 0.00 H new ATOM 0 HB VAL A 29 25.240 40.097 31.656 1.00 0.00 H new ATOM 0 HG11 VAL A 29 25.850 38.703 29.649 1.00 0.00 H new ATOM 0 HG12 VAL A 29 26.983 38.495 31.005 1.00 0.00 H new ATOM 0 HG13 VAL A 29 25.756 37.250 30.671 1.00 0.00 H new ATOM 0 HG21 VAL A 29 23.576 39.282 29.973 1.00 0.00 H new ATOM 0 HG22 VAL A 29 23.255 37.876 31.016 1.00 0.00 H new ATOM 0 HG23 VAL A 29 22.873 39.516 31.591 1.00 0.00 H new ATOM 429 N PRO A 30 24.610 40.572 34.445 1.00 0.00 N ATOM 430 CA PRO A 30 23.808 41.448 35.300 1.00 0.00 C ATOM 431 C PRO A 30 22.667 42.148 34.541 1.00 0.00 C ATOM 432 O PRO A 30 22.692 42.290 33.312 1.00 0.00 O ATOM 433 CB PRO A 30 24.798 42.454 35.897 1.00 0.00 C ATOM 434 CG PRO A 30 25.892 42.552 34.835 1.00 0.00 C ATOM 435 CD PRO A 30 25.940 41.141 34.254 1.00 0.00 C ATOM 0 HA PRO A 30 23.299 40.872 36.073 1.00 0.00 H new ATOM 0 HB2 PRO A 30 24.328 43.420 36.079 1.00 0.00 H new ATOM 0 HB3 PRO A 30 25.195 42.108 36.851 1.00 0.00 H new ATOM 0 HG2 PRO A 30 25.649 43.293 34.074 1.00 0.00 H new ATOM 0 HG3 PRO A 30 26.849 42.842 35.268 1.00 0.00 H new ATOM 0 HD2 PRO A 30 26.204 41.165 33.197 1.00 0.00 H new ATOM 0 HD3 PRO A 30 26.696 40.539 34.758 1.00 0.00 H new ATOM 443 N TYR A 31 21.671 42.633 35.290 1.00 0.00 N ATOM 444 CA TYR A 31 20.529 43.410 34.782 1.00 0.00 C ATOM 445 C TYR A 31 20.951 44.748 34.174 1.00 0.00 C ATOM 446 O TYR A 31 21.756 45.474 34.801 1.00 0.00 O ATOM 447 CB TYR A 31 19.481 43.604 35.891 1.00 0.00 C ATOM 448 CG TYR A 31 19.027 42.323 36.564 1.00 0.00 C ATOM 449 CD1 TYR A 31 19.678 41.872 37.728 1.00 0.00 C ATOM 450 CD2 TYR A 31 17.948 41.589 36.037 1.00 0.00 C ATOM 451 CE1 TYR A 31 19.266 40.679 38.352 1.00 0.00 C ATOM 452 CE2 TYR A 31 17.524 40.403 36.668 1.00 0.00 C ATOM 453 CZ TYR A 31 18.186 39.941 37.825 1.00 0.00 C ATOM 454 OH TYR A 31 17.790 38.793 38.428 1.00 0.00 O ATOM 455 OXT TYR A 31 20.466 45.036 33.054 1.00 0.00 O1- ATOM 0 H TYR A 31 21.634 42.492 36.300 1.00 0.00 H new ATOM 0 HA TYR A 31 20.080 42.836 33.971 1.00 0.00 H new ATOM 0 HB2 TYR A 31 19.893 44.270 36.649 1.00 0.00 H new ATOM 0 HB3 TYR A 31 18.610 44.104 35.466 1.00 0.00 H new ATOM 0 HD1 TYR A 31 20.496 42.443 38.143 1.00 0.00 H new ATOM 0 HD2 TYR A 31 17.444 41.936 35.147 1.00 0.00 H new ATOM 0 HE1 TYR A 31 19.778 40.328 39.236 1.00 0.00 H new ATOM 0 HE2 TYR A 31 16.691 39.846 36.265 1.00 0.00 H new ATOM 0 HH TYR A 31 18.464 38.520 39.085 1.00 0.00 H new TER 465 TYR A 31