USER MOD reduce.3.24.130724 H: found=0, std=0, add=239, rem=0, adj=4 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 ALA N :NH3+ 178:sc= 1.24 (180deg=1.18) 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 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc=-0.00244 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 13.925 29.377 17.626 1.00 0.00 N ATOM 2 CA ALA A 1 15.071 30.295 17.721 1.00 0.00 C ATOM 3 C ALA A 1 16.058 30.012 16.592 1.00 0.00 C ATOM 4 O ALA A 1 17.064 29.345 16.796 1.00 0.00 O ATOM 5 CB ALA A 1 15.714 30.201 19.119 1.00 0.00 C ATOM 0 H1 ALA A 1 13.273 29.552 18.417 1.00 0.00 H new ATOM 0 H2 ALA A 1 13.428 29.535 16.726 1.00 0.00 H new ATOM 0 H3 ALA A 1 14.263 28.394 17.667 1.00 0.00 H new ATOM 0 HA ALA A 1 14.734 31.324 17.600 1.00 0.00 H new ATOM 0 HB1 ALA A 1 16.561 30.885 19.177 1.00 0.00 H new ATOM 0 HB2 ALA A 1 14.978 30.470 19.877 1.00 0.00 H new ATOM 0 HB3 ALA A 1 16.058 29.182 19.293 1.00 0.00 H new ATOM 13 N PHE A 2 15.811 30.512 15.378 1.00 0.00 N ATOM 14 CA PHE A 2 16.735 30.314 14.247 1.00 0.00 C ATOM 15 C PHE A 2 18.102 30.999 14.473 1.00 0.00 C ATOM 16 O PHE A 2 18.187 32.039 15.134 1.00 0.00 O ATOM 17 CB PHE A 2 16.085 30.793 12.941 1.00 0.00 C ATOM 18 CG PHE A 2 14.734 30.171 12.640 1.00 0.00 C ATOM 19 CD1 PHE A 2 14.651 28.879 12.094 1.00 0.00 C ATOM 20 CD2 PHE A 2 13.547 30.879 12.924 1.00 0.00 C ATOM 21 CE1 PHE A 2 13.393 28.297 11.837 1.00 0.00 C ATOM 22 CE2 PHE A 2 12.294 30.295 12.682 1.00 0.00 C ATOM 23 CZ PHE A 2 12.216 29.003 12.131 1.00 0.00 C ATOM 0 H PHE A 2 14.980 31.057 15.149 1.00 0.00 H new ATOM 0 HA PHE A 2 16.934 29.245 14.171 1.00 0.00 H new ATOM 0 HB2 PHE A 2 15.970 31.876 12.984 1.00 0.00 H new ATOM 0 HB3 PHE A 2 16.761 30.577 12.114 1.00 0.00 H new ATOM 0 HD1 PHE A 2 15.554 28.330 11.871 1.00 0.00 H new ATOM 0 HD2 PHE A 2 13.603 31.878 13.331 1.00 0.00 H new ATOM 0 HE1 PHE A 2 13.335 27.305 11.413 1.00 0.00 H new ATOM 0 HE2 PHE A 2 11.390 30.837 12.919 1.00 0.00 H new ATOM 0 HZ PHE A 2 11.253 28.555 11.935 1.00 0.00 H new ATOM 33 N CYS A 3 19.165 30.454 13.878 1.00 0.00 N ATOM 34 CA CYS A 3 20.506 31.050 13.859 1.00 0.00 C ATOM 35 C CYS A 3 20.522 32.393 13.093 1.00 0.00 C ATOM 36 O CYS A 3 19.703 32.603 12.193 1.00 0.00 O ATOM 37 CB CYS A 3 21.475 30.023 13.251 1.00 0.00 C ATOM 38 SG CYS A 3 23.211 30.530 13.107 1.00 0.00 S ATOM 0 H CYS A 3 19.118 29.563 13.383 1.00 0.00 H new ATOM 0 HA CYS A 3 20.822 31.288 14.875 1.00 0.00 H new ATOM 0 HB2 CYS A 3 21.434 29.117 13.855 1.00 0.00 H new ATOM 0 HB3 CYS A 3 21.113 29.760 12.257 1.00 0.00 H new ATOM 43 N ASN A 4 21.452 33.298 13.410 1.00 0.00 N ATOM 44 CA ASN A 4 21.558 34.635 12.807 1.00 0.00 C ATOM 45 C ASN A 4 22.945 34.861 12.194 1.00 0.00 C ATOM 46 O ASN A 4 23.838 35.462 12.795 1.00 0.00 O ATOM 47 CB ASN A 4 21.199 35.688 13.859 1.00 0.00 C ATOM 48 CG ASN A 4 19.776 35.511 14.337 1.00 0.00 C ATOM 49 OD1 ASN A 4 18.822 35.668 13.588 1.00 0.00 O ATOM 50 ND2 ASN A 4 19.581 35.154 15.578 1.00 0.00 N ATOM 0 H ASN A 4 22.172 33.119 14.111 1.00 0.00 H new ATOM 0 HA ASN A 4 20.851 34.723 11.982 1.00 0.00 H new ATOM 0 HB2 ASN A 4 21.883 35.611 14.704 1.00 0.00 H new ATOM 0 HB3 ASN A 4 21.324 36.686 13.438 1.00 0.00 H new ATOM 0 HD21 ASN A 4 18.633 35.006 15.923 1.00 0.00 H new ATOM 0 HD22 ASN A 4 20.377 35.023 16.202 1.00 0.00 H new ATOM 57 N LEU A 5 23.136 34.357 10.974 1.00 0.00 N ATOM 58 CA LEU A 5 24.441 34.280 10.325 1.00 0.00 C ATOM 59 C LEU A 5 25.076 35.654 10.091 1.00 0.00 C ATOM 60 O LEU A 5 26.260 35.817 10.370 1.00 0.00 O ATOM 61 CB LEU A 5 24.284 33.487 9.023 1.00 0.00 C ATOM 62 CG LEU A 5 25.592 33.215 8.259 1.00 0.00 C ATOM 63 CD1 LEU A 5 26.576 32.379 9.078 1.00 0.00 C ATOM 64 CD2 LEU A 5 25.276 32.451 6.974 1.00 0.00 C ATOM 0 H LEU A 5 22.377 33.986 10.403 1.00 0.00 H new ATOM 0 HA LEU A 5 25.135 33.765 10.990 1.00 0.00 H new ATOM 0 HB2 LEU A 5 23.811 32.532 9.253 1.00 0.00 H new ATOM 0 HB3 LEU A 5 23.604 34.029 8.366 1.00 0.00 H new ATOM 0 HG LEU A 5 26.051 34.181 8.047 1.00 0.00 H new ATOM 0 HD11 LEU A 5 27.484 32.213 8.498 1.00 0.00 H new ATOM 0 HD12 LEU A 5 26.825 32.908 9.998 1.00 0.00 H new ATOM 0 HD13 LEU A 5 26.122 31.419 9.323 1.00 0.00 H new ATOM 0 HD21 LEU A 5 26.200 32.256 6.430 1.00 0.00 H new ATOM 0 HD22 LEU A 5 24.795 31.505 7.222 1.00 0.00 H new ATOM 0 HD23 LEU A 5 24.607 33.046 6.352 1.00 0.00 H new ATOM 76 N ARG A 6 24.303 36.664 9.665 1.00 0.00 N ATOM 77 CA ARG A 6 24.841 38.010 9.394 1.00 0.00 C ATOM 78 C ARG A 6 25.487 38.616 10.637 1.00 0.00 C ATOM 79 O ARG A 6 26.612 39.110 10.558 1.00 0.00 O ATOM 80 CB ARG A 6 23.746 38.932 8.836 1.00 0.00 C ATOM 81 CG ARG A 6 24.369 40.190 8.215 1.00 0.00 C ATOM 82 CD ARG A 6 23.301 41.123 7.646 1.00 0.00 C ATOM 83 NE ARG A 6 23.916 42.241 6.911 1.00 0.00 N ATOM 84 CZ ARG A 6 23.259 43.230 6.337 1.00 0.00 C ATOM 85 NH1 ARG A 6 21.964 43.317 6.380 1.00 0.00 N1+ ATOM 86 NH2 ARG A 6 23.871 44.179 5.693 1.00 0.00 N ATOM 0 H ARG A 6 23.300 36.576 9.500 1.00 0.00 H new ATOM 0 HA ARG A 6 25.620 37.910 8.638 1.00 0.00 H new ATOM 0 HB2 ARG A 6 23.162 38.400 8.085 1.00 0.00 H new ATOM 0 HB3 ARG A 6 23.059 39.215 9.634 1.00 0.00 H new ATOM 0 HG2 ARG A 6 24.951 40.719 8.970 1.00 0.00 H new ATOM 0 HG3 ARG A 6 25.061 39.902 7.423 1.00 0.00 H new ATOM 0 HD2 ARG A 6 22.642 40.565 6.981 1.00 0.00 H new ATOM 0 HD3 ARG A 6 22.683 41.511 8.456 1.00 0.00 H new ATOM 0 HE ARG A 6 24.933 42.251 6.840 1.00 0.00 H new ATOM 0 HH11 ARG A 6 21.421 42.606 6.870 1.00 0.00 H new ATOM 0 HH12 ARG A 6 21.490 44.097 5.924 1.00 0.00 H new ATOM 0 HH21 ARG A 6 24.888 44.172 5.621 1.00 0.00 H new ATOM 0 HH22 ARG A 6 23.334 44.930 5.260 1.00 0.00 H new ATOM 100 N ARG A 7 24.802 38.490 11.779 1.00 0.00 N ATOM 101 CA ARG A 7 25.261 38.924 13.107 1.00 0.00 C ATOM 102 C ARG A 7 26.420 38.076 13.618 1.00 0.00 C ATOM 103 O ARG A 7 27.397 38.615 14.133 1.00 0.00 O ATOM 104 CB ARG A 7 24.044 38.890 14.043 1.00 0.00 C ATOM 105 CG ARG A 7 24.332 39.312 15.494 1.00 0.00 C ATOM 106 CD ARG A 7 23.177 40.094 16.146 1.00 0.00 C ATOM 107 NE ARG A 7 21.868 39.437 15.967 1.00 0.00 N ATOM 108 CZ ARG A 7 21.164 38.739 16.837 1.00 0.00 C ATOM 109 NH1 ARG A 7 21.472 38.606 18.094 1.00 0.00 N1+ ATOM 110 NH2 ARG A 7 20.086 38.137 16.446 1.00 0.00 N ATOM 0 H ARG A 7 23.875 38.066 11.806 1.00 0.00 H new ATOM 0 HA ARG A 7 25.660 39.937 13.059 1.00 0.00 H new ATOM 0 HB2 ARG A 7 23.272 39.544 13.636 1.00 0.00 H new ATOM 0 HB3 ARG A 7 23.636 37.879 14.048 1.00 0.00 H new ATOM 0 HG2 ARG A 7 24.539 38.422 16.089 1.00 0.00 H new ATOM 0 HG3 ARG A 7 25.233 39.926 15.514 1.00 0.00 H new ATOM 0 HD2 ARG A 7 23.378 40.209 17.211 1.00 0.00 H new ATOM 0 HD3 ARG A 7 23.137 41.096 15.719 1.00 0.00 H new ATOM 0 HE ARG A 7 21.449 39.536 15.042 1.00 0.00 H new ATOM 0 HH11 ARG A 7 22.307 39.059 18.465 1.00 0.00 H new ATOM 0 HH12 ARG A 7 20.878 38.049 18.708 1.00 0.00 H new ATOM 0 HH21 ARG A 7 19.788 38.205 15.473 1.00 0.00 H new ATOM 0 HH22 ARG A 7 19.535 37.595 17.111 1.00 0.00 H new ATOM 124 N CYS A 8 26.351 36.765 13.407 1.00 0.00 N ATOM 125 CA CYS A 8 27.418 35.845 13.789 1.00 0.00 C ATOM 126 C CYS A 8 28.737 36.145 13.061 1.00 0.00 C ATOM 127 O CYS A 8 29.791 36.195 13.690 1.00 0.00 O ATOM 128 CB CYS A 8 26.961 34.419 13.508 1.00 0.00 C ATOM 129 SG CYS A 8 28.247 33.187 13.802 1.00 0.00 S ATOM 0 H CYS A 8 25.552 36.310 12.965 1.00 0.00 H new ATOM 0 HA CYS A 8 27.617 35.973 14.853 1.00 0.00 H new ATOM 0 HB2 CYS A 8 26.099 34.191 14.135 1.00 0.00 H new ATOM 0 HB3 CYS A 8 26.630 34.348 12.472 1.00 0.00 H new ATOM 134 N GLU A 9 28.694 36.416 11.753 1.00 0.00 N ATOM 135 CA GLU A 9 29.886 36.735 10.956 1.00 0.00 C ATOM 136 C GLU A 9 30.655 37.939 11.524 1.00 0.00 C ATOM 137 O GLU A 9 31.884 37.907 11.562 1.00 0.00 O ATOM 138 CB GLU A 9 29.481 37.012 9.500 1.00 0.00 C ATOM 139 CG GLU A 9 29.095 35.757 8.703 1.00 0.00 C ATOM 140 CD GLU A 9 28.575 36.101 7.295 1.00 0.00 C ATOM 141 OE1 GLU A 9 27.844 37.112 7.122 1.00 0.00 O ATOM 142 OE2 GLU A 9 28.897 35.363 6.331 1.00 0.00 O1- ATOM 0 H GLU A 9 27.828 36.421 11.213 1.00 0.00 H new ATOM 0 HA GLU A 9 30.551 35.872 10.997 1.00 0.00 H new ATOM 0 HB2 GLU A 9 28.640 37.705 9.494 1.00 0.00 H new ATOM 0 HB3 GLU A 9 30.308 37.510 8.993 1.00 0.00 H new ATOM 0 HG2 GLU A 9 29.962 35.101 8.619 1.00 0.00 H new ATOM 0 HG3 GLU A 9 28.329 35.204 9.247 1.00 0.00 H new ATOM 149 N LEU A 10 29.953 38.964 12.018 1.00 0.00 N ATOM 150 CA LEU A 10 30.503 40.158 12.645 1.00 0.00 C ATOM 151 C LEU A 10 30.998 39.891 14.068 1.00 0.00 C ATOM 152 O LEU A 10 32.071 40.359 14.455 1.00 0.00 O ATOM 153 CB LEU A 10 29.368 41.189 12.674 1.00 0.00 C ATOM 154 CG LEU A 10 28.834 41.605 11.314 1.00 0.00 C ATOM 155 CD1 LEU A 10 27.598 42.480 11.470 1.00 0.00 C ATOM 156 CD2 LEU A 10 29.870 42.339 10.461 1.00 0.00 C ATOM 0 H LEU A 10 28.934 38.978 11.987 1.00 0.00 H new ATOM 0 HA LEU A 10 31.367 40.508 12.081 1.00 0.00 H new ATOM 0 HB2 LEU A 10 28.544 40.782 13.260 1.00 0.00 H new ATOM 0 HB3 LEU A 10 29.721 42.079 13.195 1.00 0.00 H new ATOM 0 HG LEU A 10 28.578 40.682 10.794 1.00 0.00 H new ATOM 0 HD11 LEU A 10 27.230 42.768 10.485 1.00 0.00 H new ATOM 0 HD12 LEU A 10 26.823 41.925 11.999 1.00 0.00 H new ATOM 0 HD13 LEU A 10 27.855 43.375 12.037 1.00 0.00 H new ATOM 0 HD21 LEU A 10 29.427 42.609 9.503 1.00 0.00 H new ATOM 0 HD22 LEU A 10 30.193 43.242 10.979 1.00 0.00 H new ATOM 0 HD23 LEU A 10 30.729 41.690 10.293 1.00 0.00 H new ATOM 168 N SER A 11 30.232 39.086 14.808 1.00 0.00 N ATOM 169 CA SER A 11 30.564 38.578 16.153 1.00 0.00 C ATOM 170 C SER A 11 31.814 37.674 16.169 1.00 0.00 C ATOM 171 O SER A 11 32.442 37.490 17.215 1.00 0.00 O ATOM 172 CB SER A 11 29.337 37.850 16.709 1.00 0.00 C ATOM 173 OG SER A 11 29.431 37.589 18.097 1.00 0.00 O ATOM 0 H SER A 11 29.326 38.753 14.479 1.00 0.00 H new ATOM 0 HA SER A 11 30.819 39.426 16.789 1.00 0.00 H new ATOM 0 HB2 SER A 11 28.447 38.450 16.517 1.00 0.00 H new ATOM 0 HB3 SER A 11 29.207 36.908 16.176 1.00 0.00 H new ATOM 0 HG SER A 11 28.622 37.125 18.398 1.00 0.00 H new ATOM 179 N CYS A 12 32.202 37.135 15.005 1.00 0.00 N ATOM 180 CA CYS A 12 33.472 36.449 14.764 1.00 0.00 C ATOM 181 C CYS A 12 34.529 37.382 14.123 1.00 0.00 C ATOM 182 O CYS A 12 35.726 37.218 14.380 1.00 0.00 O ATOM 183 CB CYS A 12 33.218 35.222 13.884 1.00 0.00 C ATOM 184 SG CYS A 12 32.035 34.005 14.532 1.00 0.00 S ATOM 0 H CYS A 12 31.613 37.168 14.173 1.00 0.00 H new ATOM 0 HA CYS A 12 33.881 36.135 15.724 1.00 0.00 H new ATOM 0 HB2 CYS A 12 32.861 35.564 12.913 1.00 0.00 H new ATOM 0 HB3 CYS A 12 34.170 34.719 13.714 1.00 0.00 H new ATOM 189 N ARG A 13 34.121 38.390 13.326 1.00 0.00 N ATOM 190 CA ARG A 13 35.038 39.365 12.687 1.00 0.00 C ATOM 191 C ARG A 13 35.780 40.238 13.704 1.00 0.00 C ATOM 192 O ARG A 13 36.908 40.651 13.442 1.00 0.00 O ATOM 193 CB ARG A 13 34.300 40.242 11.651 1.00 0.00 C ATOM 194 CG ARG A 13 35.283 40.825 10.624 1.00 0.00 C ATOM 195 CD ARG A 13 34.598 41.608 9.498 1.00 0.00 C ATOM 196 NE ARG A 13 35.617 42.184 8.603 1.00 0.00 N ATOM 197 CZ ARG A 13 35.606 43.372 8.030 1.00 0.00 C ATOM 198 NH1 ARG A 13 34.550 44.127 7.960 1.00 0.00 N1+ ATOM 199 NH2 ARG A 13 36.690 43.847 7.503 1.00 0.00 N ATOM 0 H ARG A 13 33.139 38.555 13.104 1.00 0.00 H new ATOM 0 HA ARG A 13 35.791 38.774 12.165 1.00 0.00 H new ATOM 0 HB2 ARG A 13 33.543 39.647 11.139 1.00 0.00 H new ATOM 0 HB3 ARG A 13 33.778 41.052 12.161 1.00 0.00 H new ATOM 0 HG2 ARG A 13 35.985 41.482 11.137 1.00 0.00 H new ATOM 0 HG3 ARG A 13 35.866 40.013 10.189 1.00 0.00 H new ATOM 0 HD2 ARG A 13 33.936 40.950 8.935 1.00 0.00 H new ATOM 0 HD3 ARG A 13 33.979 42.401 9.918 1.00 0.00 H new ATOM 0 HE ARG A 13 36.426 41.595 8.403 1.00 0.00 H new ATOM 0 HH11 ARG A 13 33.668 43.809 8.362 1.00 0.00 H new ATOM 0 HH12 ARG A 13 34.603 45.038 7.503 1.00 0.00 H new ATOM 0 HH21 ARG A 13 37.552 43.302 7.531 1.00 0.00 H new ATOM 0 HH22 ARG A 13 36.682 44.766 7.060 1.00 0.00 H new ATOM 213 N SER A 14 35.186 40.474 14.872 1.00 0.00 N ATOM 214 CA SER A 14 35.835 41.095 16.035 1.00 0.00 C ATOM 215 C SER A 14 37.023 40.268 16.558 1.00 0.00 C ATOM 216 O SER A 14 38.012 40.846 17.008 1.00 0.00 O ATOM 217 CB SER A 14 34.798 41.250 17.154 1.00 0.00 C ATOM 218 OG SER A 14 34.225 39.988 17.430 1.00 0.00 O ATOM 0 H SER A 14 34.210 40.233 15.045 1.00 0.00 H new ATOM 0 HA SER A 14 36.225 42.063 15.721 1.00 0.00 H new ATOM 0 HB2 SER A 14 35.269 41.653 18.050 1.00 0.00 H new ATOM 0 HB3 SER A 14 34.024 41.957 16.855 1.00 0.00 H new ATOM 0 HG SER A 14 33.562 40.079 18.146 1.00 0.00 H new ATOM 224 N LEU A 15 36.947 38.933 16.466 1.00 0.00 N ATOM 225 CA LEU A 15 38.012 37.998 16.849 1.00 0.00 C ATOM 226 C LEU A 15 39.068 37.820 15.753 1.00 0.00 C ATOM 227 O LEU A 15 40.220 37.530 16.071 1.00 0.00 O ATOM 228 CB LEU A 15 37.425 36.611 17.173 1.00 0.00 C ATOM 229 CG LEU A 15 36.194 36.579 18.085 1.00 0.00 C ATOM 230 CD1 LEU A 15 35.793 35.123 18.318 1.00 0.00 C ATOM 231 CD2 LEU A 15 36.459 37.239 19.440 1.00 0.00 C ATOM 0 H LEU A 15 36.116 38.460 16.112 1.00 0.00 H new ATOM 0 HA LEU A 15 38.490 38.433 17.727 1.00 0.00 H new ATOM 0 HB2 LEU A 15 37.165 36.124 16.233 1.00 0.00 H new ATOM 0 HB3 LEU A 15 38.208 36.011 17.637 1.00 0.00 H new ATOM 0 HG LEU A 15 35.398 37.137 17.592 1.00 0.00 H new ATOM 0 HD11 LEU A 15 34.917 35.086 18.966 1.00 0.00 H new ATOM 0 HD12 LEU A 15 35.558 34.653 17.363 1.00 0.00 H new ATOM 0 HD13 LEU A 15 36.617 34.590 18.791 1.00 0.00 H new ATOM 0 HD21 LEU A 15 35.557 37.191 20.050 1.00 0.00 H new ATOM 0 HD22 LEU A 15 37.269 36.715 19.948 1.00 0.00 H new ATOM 0 HD23 LEU A 15 36.740 38.281 19.288 1.00 0.00 H new ATOM 243 N GLY A 16 38.674 37.957 14.481 1.00 0.00 N ATOM 244 CA GLY A 16 39.514 37.724 13.295 1.00 0.00 C ATOM 245 C GLY A 16 39.158 36.468 12.483 1.00 0.00 C ATOM 246 O GLY A 16 40.026 35.938 11.786 1.00 0.00 O ATOM 0 H GLY A 16 37.726 38.244 14.238 1.00 0.00 H new ATOM 0 HA2 GLY A 16 39.442 38.593 12.641 1.00 0.00 H new ATOM 0 HA3 GLY A 16 40.554 37.650 13.614 1.00 0.00 H new ATOM 250 N LEU A 17 37.922 35.962 12.595 1.00 0.00 N ATOM 251 CA LEU A 17 37.430 34.765 11.892 1.00 0.00 C ATOM 252 C LEU A 17 36.027 34.976 11.294 1.00 0.00 C ATOM 253 O LEU A 17 35.310 35.917 11.641 1.00 0.00 O ATOM 254 CB LEU A 17 37.582 33.475 12.743 1.00 0.00 C ATOM 255 CG LEU A 17 37.550 33.498 14.286 1.00 0.00 C ATOM 256 CD1 LEU A 17 37.529 32.051 14.795 1.00 0.00 C ATOM 257 CD2 LEU A 17 38.784 34.102 14.968 1.00 0.00 C ATOM 0 H LEU A 17 37.214 36.386 13.195 1.00 0.00 H new ATOM 0 HA LEU A 17 38.078 34.604 11.031 1.00 0.00 H new ATOM 0 HB2 LEU A 17 36.793 32.794 12.424 1.00 0.00 H new ATOM 0 HB3 LEU A 17 38.530 33.021 12.456 1.00 0.00 H new ATOM 0 HG LEU A 17 36.677 34.105 14.526 1.00 0.00 H new ATOM 0 HD11 LEU A 17 37.506 32.049 15.885 1.00 0.00 H new ATOM 0 HD12 LEU A 17 36.643 31.544 14.413 1.00 0.00 H new ATOM 0 HD13 LEU A 17 38.423 31.531 14.450 1.00 0.00 H new ATOM 0 HD21 LEU A 17 38.655 34.068 16.050 1.00 0.00 H new ATOM 0 HD22 LEU A 17 39.670 33.531 14.690 1.00 0.00 H new ATOM 0 HD23 LEU A 17 38.905 35.137 14.650 1.00 0.00 H new ATOM 269 N LEU A 18 35.645 34.117 10.350 1.00 0.00 N ATOM 270 CA LEU A 18 34.292 34.071 9.785 1.00 0.00 C ATOM 271 C LEU A 18 33.325 33.344 10.749 1.00 0.00 C ATOM 272 O LEU A 18 33.767 32.669 11.682 1.00 0.00 O ATOM 273 CB LEU A 18 34.369 33.532 8.335 1.00 0.00 C ATOM 274 CG LEU A 18 33.042 33.467 7.554 1.00 0.00 C ATOM 275 CD1 LEU A 18 32.417 34.849 7.375 1.00 0.00 C ATOM 276 CD2 LEU A 18 33.250 32.877 6.160 1.00 0.00 C ATOM 0 H LEU A 18 36.274 33.422 9.948 1.00 0.00 H new ATOM 0 HA LEU A 18 33.854 35.065 9.694 1.00 0.00 H new ATOM 0 HB2 LEU A 18 35.064 34.158 7.775 1.00 0.00 H new ATOM 0 HB3 LEU A 18 34.796 32.530 8.366 1.00 0.00 H new ATOM 0 HG LEU A 18 32.379 32.834 8.144 1.00 0.00 H new ATOM 0 HD11 LEU A 18 31.484 34.757 6.819 1.00 0.00 H new ATOM 0 HD12 LEU A 18 32.216 35.287 8.353 1.00 0.00 H new ATOM 0 HD13 LEU A 18 33.105 35.491 6.825 1.00 0.00 H new ATOM 0 HD21 LEU A 18 32.296 32.844 5.633 1.00 0.00 H new ATOM 0 HD22 LEU A 18 33.951 33.498 5.603 1.00 0.00 H new ATOM 0 HD23 LEU A 18 33.651 31.867 6.248 1.00 0.00 H new ATOM 288 N GLY A 19 32.014 33.504 10.544 1.00 0.00 N ATOM 289 CA GLY A 19 30.950 32.801 11.271 1.00 0.00 C ATOM 290 C GLY A 19 30.178 31.818 10.380 1.00 0.00 C ATOM 291 O GLY A 19 29.974 32.091 9.191 1.00 0.00 O ATOM 0 H GLY A 19 31.651 34.149 9.843 1.00 0.00 H new ATOM 0 HA2 GLY A 19 31.385 32.260 12.111 1.00 0.00 H new ATOM 0 HA3 GLY A 19 30.256 33.531 11.687 1.00 0.00 H new ATOM 295 N LYS A 20 29.742 30.692 10.965 1.00 0.00 N ATOM 296 CA LYS A 20 28.946 29.620 10.333 1.00 0.00 C ATOM 297 C LYS A 20 27.948 29.020 11.327 1.00 0.00 C ATOM 298 O LYS A 20 28.306 28.699 12.457 1.00 0.00 O ATOM 299 CB LYS A 20 29.865 28.506 9.791 1.00 0.00 C ATOM 300 CG LYS A 20 30.730 28.891 8.577 1.00 0.00 C ATOM 301 CD LYS A 20 29.884 29.193 7.332 1.00 0.00 C ATOM 302 CE LYS A 20 30.751 29.594 6.138 1.00 0.00 C ATOM 303 NZ LYS A 20 29.900 30.152 5.061 1.00 0.00 N1+ ATOM 0 H LYS A 20 29.944 30.491 11.944 1.00 0.00 H new ATOM 0 HA LYS A 20 28.395 30.064 9.504 1.00 0.00 H new ATOM 0 HB2 LYS A 20 30.524 28.180 10.595 1.00 0.00 H new ATOM 0 HB3 LYS A 20 29.247 27.650 9.518 1.00 0.00 H new ATOM 0 HG2 LYS A 20 31.332 29.765 8.825 1.00 0.00 H new ATOM 0 HG3 LYS A 20 31.423 28.079 8.355 1.00 0.00 H new ATOM 0 HD2 LYS A 20 29.293 28.315 7.073 1.00 0.00 H new ATOM 0 HD3 LYS A 20 29.181 29.995 7.556 1.00 0.00 H new ATOM 0 HE2 LYS A 20 31.492 30.332 6.447 1.00 0.00 H new ATOM 0 HE3 LYS A 20 31.299 28.727 5.768 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 30.496 30.422 4.253 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 29.210 29.436 4.758 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 29.396 30.990 5.415 1.00 0.00 H new ATOM 317 N CYS A 21 26.690 28.876 10.927 1.00 0.00 N ATOM 318 CA CYS A 21 25.641 28.275 11.755 1.00 0.00 C ATOM 319 C CYS A 21 25.917 26.780 12.012 1.00 0.00 C ATOM 320 O CYS A 21 26.682 26.133 11.291 1.00 0.00 O ATOM 321 CB CYS A 21 24.277 28.519 11.098 1.00 0.00 C ATOM 322 SG CYS A 21 23.697 30.241 11.149 1.00 0.00 S ATOM 0 H CYS A 21 26.362 29.175 10.009 1.00 0.00 H new ATOM 0 HA CYS A 21 25.635 28.750 12.736 1.00 0.00 H new ATOM 0 HB2 CYS A 21 24.330 28.200 10.057 1.00 0.00 H new ATOM 0 HB3 CYS A 21 23.536 27.887 11.588 1.00 0.00 H new ATOM 327 N ILE A 22 25.291 26.226 13.053 1.00 0.00 N ATOM 328 CA ILE A 22 25.337 24.786 13.355 1.00 0.00 C ATOM 329 C ILE A 22 24.001 24.208 13.857 1.00 0.00 C ATOM 330 O ILE A 22 23.754 23.009 13.735 1.00 0.00 O ATOM 331 CB ILE A 22 26.531 24.528 14.298 1.00 0.00 C ATOM 332 CG1 ILE A 22 26.871 23.026 14.369 1.00 0.00 C ATOM 333 CG2 ILE A 22 26.296 25.122 15.695 1.00 0.00 C ATOM 334 CD1 ILE A 22 28.275 22.785 14.932 1.00 0.00 C ATOM 0 H ILE A 22 24.733 26.764 13.717 1.00 0.00 H new ATOM 0 HA ILE A 22 25.495 24.234 12.428 1.00 0.00 H new ATOM 0 HB ILE A 22 27.395 25.042 13.877 1.00 0.00 H new ATOM 0 HG12 ILE A 22 26.137 22.517 14.993 1.00 0.00 H new ATOM 0 HG13 ILE A 22 26.799 22.590 13.373 1.00 0.00 H new ATOM 0 HG21 ILE A 22 27.160 24.918 16.327 1.00 0.00 H new ATOM 0 HG22 ILE A 22 26.153 26.199 15.613 1.00 0.00 H new ATOM 0 HG23 ILE A 22 25.408 24.671 16.138 1.00 0.00 H new ATOM 0 HD11 ILE A 22 28.475 21.714 14.965 1.00 0.00 H new ATOM 0 HD12 ILE A 22 29.012 23.272 14.293 1.00 0.00 H new ATOM 0 HD13 ILE A 22 28.339 23.197 15.939 1.00 0.00 H new ATOM 346 N GLY A 23 23.095 25.050 14.359 1.00 0.00 N ATOM 347 CA GLY A 23 21.764 24.656 14.831 1.00 0.00 C ATOM 348 C GLY A 23 20.870 25.879 15.017 1.00 0.00 C ATOM 349 O GLY A 23 20.729 26.687 14.099 1.00 0.00 O ATOM 0 H GLY A 23 23.270 26.051 14.451 1.00 0.00 H new ATOM 0 HA2 GLY A 23 21.308 23.972 14.116 1.00 0.00 H new ATOM 0 HA3 GLY A 23 21.853 24.118 15.775 1.00 0.00 H new ATOM 353 N GLU A 24 20.304 26.045 16.211 1.00 0.00 N ATOM 354 CA GLU A 24 19.616 27.283 16.627 1.00 0.00 C ATOM 355 C GLU A 24 20.600 28.439 16.915 1.00 0.00 C ATOM 356 O GLU A 24 20.193 29.591 17.069 1.00 0.00 O ATOM 357 CB GLU A 24 18.713 26.977 17.840 1.00 0.00 C ATOM 358 CG GLU A 24 17.420 26.259 17.402 1.00 0.00 C ATOM 359 CD GLU A 24 16.259 26.505 18.376 1.00 0.00 C ATOM 360 OE1 GLU A 24 15.150 26.896 17.936 1.00 0.00 O ATOM 361 OE2 GLU A 24 16.417 26.253 19.597 1.00 0.00 O1- ATOM 0 H GLU A 24 20.306 25.321 16.930 1.00 0.00 H new ATOM 0 HA GLU A 24 18.996 27.629 15.800 1.00 0.00 H new ATOM 0 HB2 GLU A 24 19.254 26.355 18.553 1.00 0.00 H new ATOM 0 HB3 GLU A 24 18.461 27.905 18.353 1.00 0.00 H new ATOM 0 HG2 GLU A 24 17.136 26.602 16.407 1.00 0.00 H new ATOM 0 HG3 GLU A 24 17.609 25.188 17.328 1.00 0.00 H new ATOM 368 N LYS A 25 21.912 28.154 16.931 1.00 0.00 N ATOM 369 CA LYS A 25 23.000 29.123 17.119 1.00 0.00 C ATOM 370 C LYS A 25 24.203 28.847 16.202 1.00 0.00 C ATOM 371 O LYS A 25 24.171 27.938 15.364 1.00 0.00 O ATOM 372 CB LYS A 25 23.321 29.248 18.611 1.00 0.00 C ATOM 373 CG LYS A 25 23.979 28.020 19.243 1.00 0.00 C ATOM 374 CD LYS A 25 24.067 28.298 20.742 1.00 0.00 C ATOM 375 CE LYS A 25 24.759 27.147 21.471 1.00 0.00 C ATOM 376 NZ LYS A 25 24.686 27.328 22.936 1.00 0.00 N1+ ATOM 0 H LYS A 25 22.256 27.202 16.808 1.00 0.00 H new ATOM 0 HA LYS A 25 22.672 30.110 16.793 1.00 0.00 H new ATOM 0 HB2 LYS A 25 23.978 30.106 18.754 1.00 0.00 H new ATOM 0 HB3 LYS A 25 22.397 29.461 19.148 1.00 0.00 H new ATOM 0 HG2 LYS A 25 23.392 27.122 19.049 1.00 0.00 H new ATOM 0 HG3 LYS A 25 24.970 27.850 18.821 1.00 0.00 H new ATOM 0 HD2 LYS A 25 24.616 29.224 20.912 1.00 0.00 H new ATOM 0 HD3 LYS A 25 23.066 28.442 21.149 1.00 0.00 H new ATOM 0 HE2 LYS A 25 24.291 26.202 21.194 1.00 0.00 H new ATOM 0 HE3 LYS A 25 25.802 27.089 21.160 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 25.163 26.534 23.408 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 25.154 28.219 23.199 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 23.690 27.359 23.233 1.00 0.00 H new ATOM 390 N CYS A 26 25.241 29.668 16.348 1.00 0.00 N ATOM 391 CA CYS A 26 26.383 29.770 15.439 1.00 0.00 C ATOM 392 C CYS A 26 27.751 29.478 16.087 1.00 0.00 C ATOM 393 O CYS A 26 27.908 29.574 17.306 1.00 0.00 O ATOM 394 CB CYS A 26 26.321 31.186 14.853 1.00 0.00 C ATOM 395 SG CYS A 26 27.274 31.484 13.356 1.00 0.00 S ATOM 0 H CYS A 26 25.313 30.309 17.138 1.00 0.00 H new ATOM 0 HA CYS A 26 26.306 28.999 14.673 1.00 0.00 H new ATOM 0 HB2 CYS A 26 25.278 31.423 14.645 1.00 0.00 H new ATOM 0 HB3 CYS A 26 26.660 31.886 15.617 1.00 0.00 H new ATOM 400 N GLU A 27 28.747 29.162 15.253 1.00 0.00 N ATOM 401 CA GLU A 27 30.166 29.012 15.598 1.00 0.00 C ATOM 402 C GLU A 27 31.064 29.928 14.741 1.00 0.00 C ATOM 403 O GLU A 27 30.650 30.425 13.692 1.00 0.00 O ATOM 404 CB GLU A 27 30.597 27.535 15.472 1.00 0.00 C ATOM 405 CG GLU A 27 30.583 26.954 14.041 1.00 0.00 C ATOM 406 CD GLU A 27 31.335 25.622 13.891 1.00 0.00 C ATOM 407 OE1 GLU A 27 31.164 24.946 12.845 1.00 0.00 O ATOM 408 OE2 GLU A 27 32.146 25.250 14.775 1.00 0.00 O1- ATOM 0 H GLU A 27 28.575 28.994 14.262 1.00 0.00 H new ATOM 0 HA GLU A 27 30.291 29.322 16.635 1.00 0.00 H new ATOM 0 HB2 GLU A 27 31.604 27.434 15.876 1.00 0.00 H new ATOM 0 HB3 GLU A 27 29.941 26.929 16.097 1.00 0.00 H new ATOM 0 HG2 GLU A 27 29.548 26.810 13.730 1.00 0.00 H new ATOM 0 HG3 GLU A 27 31.022 27.684 13.361 1.00 0.00 H new ATOM 415 N CYS A 28 32.312 30.131 15.169 1.00 0.00 N ATOM 416 CA CYS A 28 33.347 30.809 14.375 1.00 0.00 C ATOM 417 C CYS A 28 34.331 29.804 13.729 1.00 0.00 C ATOM 418 O CYS A 28 34.413 28.652 14.160 1.00 0.00 O ATOM 419 CB CYS A 28 34.058 31.855 15.241 1.00 0.00 C ATOM 420 SG CYS A 28 32.997 33.075 16.067 1.00 0.00 S ATOM 0 H CYS A 28 32.639 29.827 16.086 1.00 0.00 H new ATOM 0 HA CYS A 28 32.869 31.327 13.544 1.00 0.00 H new ATOM 0 HB2 CYS A 28 34.635 31.332 16.004 1.00 0.00 H new ATOM 0 HB3 CYS A 28 34.770 32.391 14.614 1.00 0.00 H new ATOM 425 N VAL A 29 35.092 30.219 12.705 1.00 0.00 N ATOM 426 CA VAL A 29 35.989 29.334 11.915 1.00 0.00 C ATOM 427 C VAL A 29 37.452 29.817 11.778 1.00 0.00 C ATOM 428 O VAL A 29 37.713 30.806 11.084 1.00 0.00 O ATOM 429 CB VAL A 29 35.427 29.084 10.503 1.00 0.00 C ATOM 430 CG1 VAL A 29 34.337 28.008 10.516 1.00 0.00 C ATOM 431 CG2 VAL A 29 34.864 30.353 9.855 1.00 0.00 C ATOM 0 H VAL A 29 35.108 31.189 12.391 1.00 0.00 H new ATOM 0 HA VAL A 29 36.016 28.415 12.500 1.00 0.00 H new ATOM 0 HB VAL A 29 36.274 28.742 9.908 1.00 0.00 H new ATOM 0 HG11 VAL A 29 33.963 27.857 9.503 1.00 0.00 H new ATOM 0 HG12 VAL A 29 34.753 27.073 10.892 1.00 0.00 H new ATOM 0 HG13 VAL A 29 33.519 28.327 11.162 1.00 0.00 H new ATOM 0 HG21 VAL A 29 34.482 30.116 8.862 1.00 0.00 H new ATOM 0 HG22 VAL A 29 34.055 30.747 10.470 1.00 0.00 H new ATOM 0 HG23 VAL A 29 35.654 31.100 9.771 1.00 0.00 H new ATOM 441 N PRO A 30 38.441 29.105 12.357 1.00 0.00 N ATOM 442 CA PRO A 30 39.864 29.342 12.097 1.00 0.00 C ATOM 443 C PRO A 30 40.297 28.668 10.778 1.00 0.00 C ATOM 444 O PRO A 30 40.634 27.477 10.744 1.00 0.00 O ATOM 445 CB PRO A 30 40.585 28.783 13.329 1.00 0.00 C ATOM 446 CG PRO A 30 39.688 27.629 13.782 1.00 0.00 C ATOM 447 CD PRO A 30 38.281 28.077 13.383 1.00 0.00 C ATOM 0 HA PRO A 30 40.105 30.396 11.959 1.00 0.00 H new ATOM 0 HB2 PRO A 30 41.589 28.437 13.083 1.00 0.00 H new ATOM 0 HB3 PRO A 30 40.690 29.538 14.108 1.00 0.00 H new ATOM 0 HG2 PRO A 30 39.963 26.694 13.294 1.00 0.00 H new ATOM 0 HG3 PRO A 30 39.764 27.462 14.856 1.00 0.00 H new ATOM 0 HD2 PRO A 30 37.701 27.237 13.001 1.00 0.00 H new ATOM 0 HD3 PRO A 30 37.742 28.471 14.244 1.00 0.00 H new ATOM 455 N TYR A 31 40.246 29.418 9.672 1.00 0.00 N ATOM 456 CA TYR A 31 40.767 29.029 8.352 1.00 0.00 C ATOM 457 C TYR A 31 42.288 29.161 8.256 1.00 0.00 C ATOM 458 O TYR A 31 42.819 30.251 8.560 1.00 0.00 O ATOM 459 CB TYR A 31 40.103 29.897 7.270 1.00 0.00 C ATOM 460 CG TYR A 31 38.596 29.795 7.108 1.00 0.00 C ATOM 461 CD1 TYR A 31 37.901 30.888 6.554 1.00 0.00 C ATOM 462 CD2 TYR A 31 37.897 28.601 7.383 1.00 0.00 C ATOM 463 CE1 TYR A 31 36.530 30.782 6.253 1.00 0.00 C ATOM 464 CE2 TYR A 31 36.525 28.495 7.084 1.00 0.00 C ATOM 465 CZ TYR A 31 35.839 29.579 6.501 1.00 0.00 C ATOM 466 OH TYR A 31 34.521 29.476 6.186 1.00 0.00 O ATOM 467 OXT TYR A 31 42.953 28.188 7.831 1.00 0.00 O1- ATOM 0 H TYR A 31 39.826 30.347 9.669 1.00 0.00 H new ATOM 0 HA TYR A 31 40.527 27.976 8.202 1.00 0.00 H new ATOM 0 HB2 TYR A 31 40.348 30.938 7.479 1.00 0.00 H new ATOM 0 HB3 TYR A 31 40.561 29.648 6.313 1.00 0.00 H new ATOM 0 HD1 TYR A 31 38.423 31.813 6.359 1.00 0.00 H new ATOM 0 HD2 TYR A 31 38.417 27.764 7.825 1.00 0.00 H new ATOM 0 HE1 TYR A 31 36.005 31.626 5.830 1.00 0.00 H new ATOM 0 HE2 TYR A 31 35.996 27.579 7.302 1.00 0.00 H new ATOM 0 HH TYR A 31 34.198 28.581 6.420 1.00 0.00 H new TER 477 TYR A 31