USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 201 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 SER N :NH3+ 171:sc= -0.0577 (180deg=-0.256) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 54:sc= -0.0934 USER MOD Single : A 4 SER OG : rot 47:sc= 0.355 USER MOD Single : A 7 SER OG : rot 13:sc= 0.306! USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 SER OG : rot -120:sc= -1.56 USER MOD Single : A 20 THR OG1 : rot -22:sc= 0.954 USER MOD Single : A 24 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 2.700 -2.172 -5.678 1.00 13.10 N ATOM 2 CA SER A 1 3.453 -0.923 -5.666 1.00 33.30 C ATOM 3 C SER A 1 3.707 -0.456 -4.236 1.00 62.11 C ATOM 4 O SER A 1 3.860 0.738 -3.980 1.00 14.34 O ATOM 5 CB SER A 1 2.699 0.159 -6.442 1.00 22.23 C ATOM 6 OG SER A 1 1.441 0.429 -5.848 1.00 41.22 O ATOM 0 H1 SER A 1 2.407 -2.392 -6.652 1.00 13.10 H new ATOM 0 H2 SER A 1 3.298 -2.941 -5.314 1.00 13.10 H new ATOM 0 H3 SER A 1 1.857 -2.075 -5.077 1.00 13.10 H new ATOM 0 HA SER A 1 4.414 -1.102 -6.147 1.00 33.30 H new ATOM 0 HB2 SER A 1 3.294 1.072 -6.471 1.00 22.23 H new ATOM 0 HB3 SER A 1 2.556 -0.162 -7.474 1.00 22.23 H new ATOM 0 HG SER A 1 0.980 1.125 -6.361 1.00 41.22 H new ATOM 12 N ARG A 2 3.751 -1.407 -3.309 1.00 4.03 N ATOM 13 CA ARG A 2 3.986 -1.094 -1.904 1.00 70.02 C ATOM 14 C ARG A 2 5.283 -1.731 -1.414 1.00 60.34 C ATOM 15 O ARG A 2 5.313 -2.373 -0.365 1.00 21.35 O ATOM 16 CB ARG A 2 2.813 -1.577 -1.049 1.00 61.42 C ATOM 17 CG ARG A 2 1.558 -0.733 -1.203 1.00 65.43 C ATOM 18 CD ARG A 2 0.490 -1.135 -0.199 1.00 31.23 C ATOM 19 NE ARG A 2 -0.203 -2.358 -0.596 1.00 51.34 N ATOM 20 CZ ARG A 2 -1.016 -3.036 0.206 1.00 2.01 C ATOM 21 NH1 ARG A 2 -1.237 -2.613 1.443 1.00 43.30 N ATOM 22 NH2 ARG A 2 -1.610 -4.140 -0.229 1.00 11.14 N ATOM 0 H ARG A 2 3.627 -2.400 -3.505 1.00 4.03 H new ATOM 0 HA ARG A 2 4.075 -0.012 -1.809 1.00 70.02 H new ATOM 0 HB2 ARG A 2 2.582 -2.609 -1.314 1.00 61.42 H new ATOM 0 HB3 ARG A 2 3.114 -1.577 -0.001 1.00 61.42 H new ATOM 0 HG2 ARG A 2 1.807 0.320 -1.069 1.00 65.43 H new ATOM 0 HG3 ARG A 2 1.167 -0.841 -2.215 1.00 65.43 H new ATOM 0 HD2 ARG A 2 0.948 -1.280 0.779 1.00 31.23 H new ATOM 0 HD3 ARG A 2 -0.233 -0.326 -0.096 1.00 31.23 H new ATOM 0 HE ARG A 2 -0.054 -2.711 -1.541 1.00 51.34 H new ATOM 0 HH11 ARG A 2 -0.782 -1.765 1.781 1.00 43.30 H new ATOM 0 HH12 ARG A 2 -1.862 -3.136 2.057 1.00 43.30 H new ATOM 0 HH21 ARG A 2 -1.442 -4.469 -1.180 1.00 11.14 H new ATOM 0 HH22 ARG A 2 -2.234 -4.660 0.388 1.00 11.14 H new ATOM 36 N SER A 3 6.352 -1.550 -2.183 1.00 5.45 N ATOM 37 CA SER A 3 7.651 -2.110 -1.829 1.00 64.33 C ATOM 38 C SER A 3 7.516 -3.569 -1.404 1.00 31.21 C ATOM 39 O SER A 3 8.220 -4.034 -0.507 1.00 52.23 O ATOM 40 CB SER A 3 8.293 -1.297 -0.704 1.00 12.53 C ATOM 41 OG SER A 3 7.323 -0.883 0.243 1.00 30.01 O ATOM 0 H SER A 3 6.344 -1.020 -3.055 1.00 5.45 H new ATOM 0 HA SER A 3 8.290 -2.064 -2.711 1.00 64.33 H new ATOM 0 HB2 SER A 3 9.057 -1.896 -0.209 1.00 12.53 H new ATOM 0 HB3 SER A 3 8.794 -0.424 -1.122 1.00 12.53 H new ATOM 0 HG SER A 3 6.827 -1.664 0.566 1.00 30.01 H new ATOM 47 N SER A 4 6.605 -4.287 -2.054 1.00 44.54 N ATOM 48 CA SER A 4 6.374 -5.692 -1.742 1.00 15.10 C ATOM 49 C SER A 4 6.960 -6.593 -2.825 1.00 13.04 C ATOM 50 O SER A 4 7.124 -7.797 -2.625 1.00 33.30 O ATOM 51 CB SER A 4 4.875 -5.963 -1.593 1.00 41.33 C ATOM 52 OG SER A 4 4.334 -5.247 -0.496 1.00 71.14 O ATOM 0 H SER A 4 6.015 -3.918 -2.800 1.00 44.54 H new ATOM 0 HA SER A 4 6.872 -5.916 -0.799 1.00 15.10 H new ATOM 0 HB2 SER A 4 4.358 -5.677 -2.509 1.00 41.33 H new ATOM 0 HB3 SER A 4 4.707 -7.031 -1.453 1.00 41.33 H new ATOM 0 HG SER A 4 4.644 -4.318 -0.527 1.00 71.14 H new ATOM 58 N LEU A 5 7.274 -6.001 -3.972 1.00 33.23 N ATOM 59 CA LEU A 5 7.842 -6.749 -5.088 1.00 1.11 C ATOM 60 C LEU A 5 9.191 -6.168 -5.502 1.00 34.42 C ATOM 61 O LEU A 5 10.170 -6.898 -5.659 1.00 74.01 O ATOM 62 CB LEU A 5 6.881 -6.736 -6.278 1.00 44.32 C ATOM 63 CG LEU A 5 6.106 -5.437 -6.501 1.00 3.52 C ATOM 64 CD1 LEU A 5 6.207 -4.997 -7.953 1.00 41.02 C ATOM 65 CD2 LEU A 5 4.650 -5.608 -6.093 1.00 42.32 C ATOM 0 H LEU A 5 7.145 -5.006 -4.154 1.00 33.23 H new ATOM 0 HA LEU A 5 7.995 -7.778 -4.764 1.00 1.11 H new ATOM 0 HB2 LEU A 5 7.450 -6.956 -7.181 1.00 44.32 H new ATOM 0 HB3 LEU A 5 6.163 -7.546 -6.149 1.00 44.32 H new ATOM 0 HG LEU A 5 6.549 -4.661 -5.877 1.00 3.52 H new ATOM 0 HD11 LEU A 5 5.649 -4.071 -8.092 1.00 41.02 H new ATOM 0 HD12 LEU A 5 7.253 -4.833 -8.212 1.00 41.02 H new ATOM 0 HD13 LEU A 5 5.791 -5.771 -8.598 1.00 41.02 H new ATOM 0 HD21 LEU A 5 4.114 -4.674 -6.258 1.00 42.32 H new ATOM 0 HD22 LEU A 5 4.195 -6.398 -6.690 1.00 42.32 H new ATOM 0 HD23 LEU A 5 4.597 -5.875 -5.037 1.00 42.32 H new ATOM 77 N ARG A 6 9.234 -4.851 -5.674 1.00 62.44 N ATOM 78 CA ARG A 6 10.463 -4.173 -6.069 1.00 12.23 C ATOM 79 C ARG A 6 11.424 -4.060 -4.889 1.00 63.32 C ATOM 80 O ARG A 6 12.552 -3.591 -5.038 1.00 5.32 O ATOM 81 CB ARG A 6 10.148 -2.780 -6.618 1.00 73.32 C ATOM 82 CG ARG A 6 9.090 -2.781 -7.710 1.00 32.35 C ATOM 83 CD ARG A 6 9.446 -1.819 -8.832 1.00 10.45 C ATOM 84 NE ARG A 6 9.394 -0.426 -8.395 1.00 4.01 N ATOM 85 CZ ARG A 6 9.527 0.608 -9.218 1.00 64.23 C ATOM 86 NH1 ARG A 6 9.718 0.407 -10.515 1.00 25.42 N ATOM 87 NH2 ARG A 6 9.469 1.846 -8.745 1.00 52.23 N ATOM 0 H ARG A 6 8.433 -4.233 -5.546 1.00 62.44 H new ATOM 0 HA ARG A 6 10.940 -4.765 -6.850 1.00 12.23 H new ATOM 0 HB2 ARG A 6 9.813 -2.143 -5.799 1.00 73.32 H new ATOM 0 HB3 ARG A 6 11.064 -2.338 -7.011 1.00 73.32 H new ATOM 0 HG2 ARG A 6 8.983 -3.788 -8.113 1.00 32.35 H new ATOM 0 HG3 ARG A 6 8.126 -2.504 -7.284 1.00 32.35 H new ATOM 0 HD2 ARG A 6 10.446 -2.046 -9.201 1.00 10.45 H new ATOM 0 HD3 ARG A 6 8.759 -1.964 -9.665 1.00 10.45 H new ATOM 0 HE ARG A 6 9.248 -0.237 -7.403 1.00 4.01 H new ATOM 0 HH11 ARG A 6 9.763 -0.543 -10.883 1.00 25.42 H new ATOM 0 HH12 ARG A 6 9.820 1.203 -11.145 1.00 25.42 H new ATOM 0 HH21 ARG A 6 9.322 2.005 -7.748 1.00 52.23 H new ATOM 0 HH22 ARG A 6 9.571 2.639 -9.378 1.00 52.23 H new ATOM 101 N SER A 7 10.969 -4.494 -3.718 1.00 4.20 N ATOM 102 CA SER A 7 11.787 -4.438 -2.512 1.00 43.20 C ATOM 103 C SER A 7 11.885 -5.812 -1.857 1.00 73.55 C ATOM 104 O SER A 7 12.675 -6.019 -0.937 1.00 4.14 O ATOM 105 CB SER A 7 11.204 -3.429 -1.521 1.00 51.21 C ATOM 106 OG SER A 7 11.531 -3.777 -0.187 1.00 13.11 O ATOM 0 H SER A 7 10.039 -4.888 -3.579 1.00 4.20 H new ATOM 0 HA SER A 7 12.789 -4.119 -2.798 1.00 43.20 H new ATOM 0 HB2 SER A 7 11.586 -2.433 -1.744 1.00 51.21 H new ATOM 0 HB3 SER A 7 10.121 -3.388 -1.634 1.00 51.21 H new ATOM 0 HG SER A 7 12.230 -4.464 -0.190 1.00 13.11 H new ATOM 112 N ARG A 8 11.075 -6.749 -2.340 1.00 30.41 N ATOM 113 CA ARG A 8 11.068 -8.104 -1.802 1.00 21.32 C ATOM 114 C ARG A 8 12.456 -8.732 -1.892 1.00 72.34 C ATOM 115 O ARG A 8 12.857 -9.503 -1.020 1.00 41.14 O ATOM 116 CB ARG A 8 10.055 -8.969 -2.554 1.00 21.41 C ATOM 117 CG ARG A 8 10.382 -10.454 -2.526 1.00 11.42 C ATOM 118 CD ARG A 8 11.218 -10.863 -3.729 1.00 13.25 C ATOM 119 NE ARG A 8 10.397 -11.414 -4.803 1.00 70.33 N ATOM 120 CZ ARG A 8 9.913 -12.651 -4.798 1.00 21.34 C ATOM 121 NH1 ARG A 8 10.166 -13.461 -3.779 1.00 11.15 N ATOM 122 NH2 ARG A 8 9.174 -13.081 -5.813 1.00 10.44 N ATOM 0 H ARG A 8 10.415 -6.594 -3.103 1.00 30.41 H new ATOM 0 HA ARG A 8 10.780 -8.050 -0.752 1.00 21.32 H new ATOM 0 HB2 ARG A 8 9.066 -8.815 -2.121 1.00 21.41 H new ATOM 0 HB3 ARG A 8 10.005 -8.636 -3.591 1.00 21.41 H new ATOM 0 HG2 ARG A 8 10.921 -10.692 -1.609 1.00 11.42 H new ATOM 0 HG3 ARG A 8 9.457 -11.031 -2.511 1.00 11.42 H new ATOM 0 HD2 ARG A 8 11.767 -9.998 -4.100 1.00 13.25 H new ATOM 0 HD3 ARG A 8 11.958 -11.602 -3.422 1.00 13.25 H new ATOM 0 HE ARG A 8 10.183 -10.816 -5.601 1.00 70.33 H new ATOM 0 HH11 ARG A 8 10.733 -13.135 -2.997 1.00 11.15 H new ATOM 0 HH12 ARG A 8 9.793 -14.410 -3.777 1.00 11.15 H new ATOM 0 HH21 ARG A 8 8.977 -12.461 -6.599 1.00 10.44 H new ATOM 0 HH22 ARG A 8 8.803 -14.031 -5.807 1.00 10.44 H new ATOM 136 N TRP A 9 13.182 -8.398 -2.952 1.00 45.25 N ATOM 137 CA TRP A 9 14.525 -8.930 -3.157 1.00 42.51 C ATOM 138 C TRP A 9 15.518 -8.287 -2.194 1.00 74.50 C ATOM 139 O TRP A 9 16.681 -8.683 -2.131 1.00 72.13 O ATOM 140 CB TRP A 9 14.973 -8.697 -4.601 1.00 24.01 C ATOM 141 CG TRP A 9 13.850 -8.768 -5.590 1.00 51.54 C ATOM 142 CD1 TRP A 9 13.152 -7.717 -6.114 1.00 50.02 C ATOM 143 CD2 TRP A 9 13.294 -9.951 -6.173 1.00 31.43 C ATOM 144 NE1 TRP A 9 12.196 -8.177 -6.987 1.00 55.41 N ATOM 145 CE2 TRP A 9 12.263 -9.544 -7.041 1.00 53.44 C ATOM 146 CE3 TRP A 9 13.568 -11.316 -6.047 1.00 1.13 C ATOM 147 CZ2 TRP A 9 11.507 -10.452 -7.777 1.00 72.32 C ATOM 148 CZ3 TRP A 9 12.817 -12.216 -6.777 1.00 73.54 C ATOM 149 CH2 TRP A 9 11.797 -11.782 -7.634 1.00 73.03 C ATOM 0 H TRP A 9 12.864 -7.762 -3.683 1.00 45.25 H new ATOM 0 HA TRP A 9 14.498 -10.002 -2.960 1.00 42.51 H new ATOM 0 HB2 TRP A 9 15.449 -7.719 -4.673 1.00 24.01 H new ATOM 0 HB3 TRP A 9 15.727 -9.439 -4.864 1.00 24.01 H new ATOM 0 HD1 TRP A 9 13.326 -6.678 -5.877 1.00 50.02 H new ATOM 0 HE1 TRP A 9 11.542 -7.595 -7.510 1.00 55.41 H new ATOM 0 HE3 TRP A 9 14.353 -11.661 -5.390 1.00 1.13 H new ATOM 0 HZ2 TRP A 9 10.720 -10.119 -8.437 1.00 72.32 H new ATOM 0 HZ3 TRP A 9 13.019 -13.273 -6.686 1.00 73.54 H new ATOM 0 HH2 TRP A 9 11.229 -12.511 -8.193 1.00 73.03 H new ATOM 160 N GLY A 10 15.050 -7.294 -1.444 1.00 20.00 N ATOM 161 CA GLY A 10 15.910 -6.614 -0.494 1.00 4.42 C ATOM 162 C GLY A 10 16.229 -7.469 0.716 1.00 20.40 C ATOM 163 O GLY A 10 17.396 -7.666 1.056 1.00 51.22 O ATOM 0 H GLY A 10 14.091 -6.949 -1.478 1.00 20.00 H new ATOM 0 HA2 GLY A 10 16.839 -6.329 -0.989 1.00 4.42 H new ATOM 0 HA3 GLY A 10 15.428 -5.693 -0.167 1.00 4.42 H new ATOM 167 N ARG A 11 15.190 -7.979 1.369 1.00 55.30 N ATOM 168 CA ARG A 11 15.365 -8.816 2.550 1.00 55.42 C ATOM 169 C ARG A 11 15.460 -10.289 2.163 1.00 52.40 C ATOM 170 O ARG A 11 16.109 -11.080 2.847 1.00 63.13 O ATOM 171 CB ARG A 11 14.204 -8.607 3.525 1.00 25.51 C ATOM 172 CG ARG A 11 14.513 -9.058 4.944 1.00 71.35 C ATOM 173 CD ARG A 11 13.247 -9.443 5.694 1.00 41.25 C ATOM 174 NE ARG A 11 12.882 -10.839 5.472 1.00 65.51 N ATOM 175 CZ ARG A 11 12.064 -11.520 6.267 1.00 64.44 C ATOM 176 NH1 ARG A 11 11.528 -10.936 7.329 1.00 4.02 N ATOM 177 NH2 ARG A 11 11.780 -12.789 5.999 1.00 45.43 N ATOM 0 H ARG A 11 14.218 -7.827 1.100 1.00 55.30 H new ATOM 0 HA ARG A 11 16.296 -8.526 3.036 1.00 55.42 H new ATOM 0 HB2 ARG A 11 13.937 -7.550 3.538 1.00 25.51 H new ATOM 0 HB3 ARG A 11 13.332 -9.151 3.161 1.00 25.51 H new ATOM 0 HG2 ARG A 11 15.194 -9.909 4.916 1.00 71.35 H new ATOM 0 HG3 ARG A 11 15.025 -8.257 5.478 1.00 71.35 H new ATOM 0 HD2 ARG A 11 13.391 -9.271 6.761 1.00 41.25 H new ATOM 0 HD3 ARG A 11 12.427 -8.799 5.376 1.00 41.25 H new ATOM 0 HE ARG A 11 13.277 -11.318 4.662 1.00 65.51 H new ATOM 0 HH11 ARG A 11 11.743 -9.961 7.538 1.00 4.02 H new ATOM 0 HH12 ARG A 11 10.900 -11.461 7.938 1.00 4.02 H new ATOM 0 HH21 ARG A 11 12.190 -13.242 5.182 1.00 45.43 H new ATOM 0 HH22 ARG A 11 11.152 -13.311 6.610 1.00 45.43 H new ATOM 191 N PHE A 12 14.808 -10.649 1.063 1.00 73.43 N ATOM 192 CA PHE A 12 14.817 -12.027 0.585 1.00 24.35 C ATOM 193 C PHE A 12 16.230 -12.461 0.204 1.00 52.21 C ATOM 194 O PHE A 12 16.678 -13.549 0.569 1.00 53.33 O ATOM 195 CB PHE A 12 13.883 -12.180 -0.616 1.00 52.34 C ATOM 196 CG PHE A 12 13.656 -13.608 -1.022 1.00 33.02 C ATOM 197 CD1 PHE A 12 13.241 -14.548 -0.092 1.00 74.14 C ATOM 198 CD2 PHE A 12 13.857 -14.010 -2.332 1.00 72.42 C ATOM 199 CE1 PHE A 12 13.032 -15.863 -0.463 1.00 33.22 C ATOM 200 CE2 PHE A 12 13.649 -15.324 -2.709 1.00 20.14 C ATOM 201 CZ PHE A 12 13.235 -16.251 -1.773 1.00 31.43 C ATOM 0 H PHE A 12 14.267 -10.006 0.485 1.00 73.43 H new ATOM 0 HA PHE A 12 14.464 -12.667 1.393 1.00 24.35 H new ATOM 0 HB2 PHE A 12 12.923 -11.721 -0.380 1.00 52.34 H new ATOM 0 HB3 PHE A 12 14.299 -11.632 -1.462 1.00 52.34 H new ATOM 0 HD1 PHE A 12 13.079 -14.250 0.933 1.00 74.14 H new ATOM 0 HD2 PHE A 12 14.180 -13.289 -3.068 1.00 72.42 H new ATOM 0 HE1 PHE A 12 12.710 -16.587 0.271 1.00 33.22 H new ATOM 0 HE2 PHE A 12 13.810 -15.625 -3.734 1.00 20.14 H new ATOM 0 HZ PHE A 12 13.070 -17.278 -2.065 1.00 31.43 H new ATOM 211 N LEU A 13 16.927 -11.603 -0.533 1.00 14.30 N ATOM 212 CA LEU A 13 18.289 -11.896 -0.966 1.00 14.34 C ATOM 213 C LEU A 13 19.174 -12.250 0.225 1.00 73.30 C ATOM 214 O LEU A 13 20.032 -13.129 0.134 1.00 21.03 O ATOM 215 CB LEU A 13 18.876 -10.698 -1.713 1.00 41.44 C ATOM 216 CG LEU A 13 18.537 -10.603 -3.201 1.00 72.04 C ATOM 217 CD1 LEU A 13 19.648 -11.213 -4.042 1.00 53.00 C ATOM 218 CD2 LEU A 13 17.209 -11.288 -3.490 1.00 62.43 C ATOM 0 H LEU A 13 16.571 -10.699 -0.843 1.00 14.30 H new ATOM 0 HA LEU A 13 18.254 -12.754 -1.638 1.00 14.34 H new ATOM 0 HB2 LEU A 13 18.533 -9.786 -1.224 1.00 41.44 H new ATOM 0 HB3 LEU A 13 19.961 -10.726 -1.609 1.00 41.44 H new ATOM 0 HG LEU A 13 18.445 -9.550 -3.467 1.00 72.04 H new ATOM 0 HD11 LEU A 13 19.389 -11.136 -5.098 1.00 53.00 H new ATOM 0 HD12 LEU A 13 20.580 -10.678 -3.857 1.00 53.00 H new ATOM 0 HD13 LEU A 13 19.773 -12.262 -3.774 1.00 53.00 H new ATOM 0 HD21 LEU A 13 16.984 -11.211 -4.554 1.00 62.43 H new ATOM 0 HD22 LEU A 13 17.273 -12.339 -3.208 1.00 62.43 H new ATOM 0 HD23 LEU A 13 16.418 -10.806 -2.916 1.00 62.43 H new ATOM 230 N LEU A 14 18.958 -11.563 1.341 1.00 21.01 N ATOM 231 CA LEU A 14 19.735 -11.807 2.552 1.00 53.32 C ATOM 232 C LEU A 14 19.585 -13.253 3.013 1.00 51.11 C ATOM 233 O LEU A 14 20.426 -13.770 3.748 1.00 41.33 O ATOM 234 CB LEU A 14 19.292 -10.856 3.665 1.00 11.13 C ATOM 235 CG LEU A 14 20.015 -9.510 3.726 1.00 25.31 C ATOM 236 CD1 LEU A 14 19.718 -8.688 2.482 1.00 1.41 C ATOM 237 CD2 LEU A 14 19.617 -8.747 4.981 1.00 50.34 C ATOM 0 H LEU A 14 18.252 -10.833 1.433 1.00 21.01 H new ATOM 0 HA LEU A 14 20.785 -11.625 2.324 1.00 53.32 H new ATOM 0 HB2 LEU A 14 18.225 -10.667 3.551 1.00 11.13 H new ATOM 0 HB3 LEU A 14 19.426 -11.361 4.622 1.00 11.13 H new ATOM 0 HG LEU A 14 21.088 -9.697 3.765 1.00 25.31 H new ATOM 0 HD11 LEU A 14 20.241 -7.734 2.543 1.00 1.41 H new ATOM 0 HD12 LEU A 14 20.055 -9.230 1.599 1.00 1.41 H new ATOM 0 HD13 LEU A 14 18.645 -8.510 2.411 1.00 1.41 H new ATOM 0 HD21 LEU A 14 20.141 -7.792 5.008 1.00 50.34 H new ATOM 0 HD22 LEU A 14 18.541 -8.571 4.974 1.00 50.34 H new ATOM 0 HD23 LEU A 14 19.883 -9.331 5.862 1.00 50.34 H new ATOM 249 N GLN A 15 18.510 -13.900 2.574 1.00 21.15 N ATOM 250 CA GLN A 15 18.252 -15.287 2.942 1.00 72.55 C ATOM 251 C GLN A 15 19.046 -16.242 2.056 1.00 42.20 C ATOM 252 O GLN A 15 19.108 -17.443 2.320 1.00 53.32 O ATOM 253 CB GLN A 15 16.758 -15.596 2.832 1.00 34.25 C ATOM 254 CG GLN A 15 15.870 -14.535 3.463 1.00 74.44 C ATOM 255 CD GLN A 15 16.080 -14.412 4.959 1.00 51.32 C ATOM 256 OE1 GLN A 15 16.649 -13.431 5.438 1.00 2.23 O ATOM 257 NE2 GLN A 15 15.620 -15.409 5.706 1.00 43.41 N ATOM 0 H GLN A 15 17.805 -13.487 1.964 1.00 21.15 H new ATOM 0 HA GLN A 15 18.571 -15.428 3.975 1.00 72.55 H new ATOM 0 HB2 GLN A 15 16.493 -15.701 1.780 1.00 34.25 H new ATOM 0 HB3 GLN A 15 16.558 -16.556 3.308 1.00 34.25 H new ATOM 0 HG2 GLN A 15 16.070 -13.573 2.992 1.00 74.44 H new ATOM 0 HG3 GLN A 15 14.826 -14.776 3.265 1.00 74.44 H new ATOM 0 HE21 GLN A 15 15.154 -16.203 5.266 1.00 43.41 H new ATOM 0 HE22 GLN A 15 15.732 -15.381 6.719 1.00 43.41 H new ATOM 266 N ARG A 16 19.652 -15.700 1.005 1.00 44.41 N ATOM 267 CA ARG A 16 20.442 -16.503 0.079 1.00 33.55 C ATOM 268 C ARG A 16 21.893 -16.033 0.053 1.00 61.53 C ATOM 269 O ARG A 16 22.781 -16.752 -0.406 1.00 14.24 O ATOM 270 CB ARG A 16 19.845 -16.433 -1.328 1.00 4.54 C ATOM 271 CG ARG A 16 20.002 -15.072 -1.988 1.00 20.44 C ATOM 272 CD ARG A 16 19.825 -15.161 -3.495 1.00 62.13 C ATOM 273 NE ARG A 16 18.606 -15.876 -3.862 1.00 72.32 N ATOM 274 CZ ARG A 16 18.253 -16.132 -5.117 1.00 63.21 C ATOM 275 NH1 ARG A 16 19.024 -15.734 -6.120 1.00 13.10 N ATOM 276 NH2 ARG A 16 17.128 -16.788 -5.371 1.00 23.51 N ATOM 0 H ARG A 16 19.611 -14.708 0.773 1.00 44.41 H new ATOM 0 HA ARG A 16 20.420 -17.537 0.424 1.00 33.55 H new ATOM 0 HB2 ARG A 16 20.321 -17.188 -1.954 1.00 4.54 H new ATOM 0 HB3 ARG A 16 18.785 -16.683 -1.277 1.00 4.54 H new ATOM 0 HG2 ARG A 16 19.269 -14.379 -1.575 1.00 20.44 H new ATOM 0 HG3 ARG A 16 20.988 -14.667 -1.759 1.00 20.44 H new ATOM 0 HD2 ARG A 16 19.797 -14.156 -3.917 1.00 62.13 H new ATOM 0 HD3 ARG A 16 20.687 -15.666 -3.932 1.00 62.13 H new ATOM 0 HE ARG A 16 17.992 -16.197 -3.114 1.00 72.32 H new ATOM 0 HH11 ARG A 16 19.890 -15.230 -5.929 1.00 13.10 H new ATOM 0 HH12 ARG A 16 18.751 -15.932 -7.083 1.00 13.10 H new ATOM 0 HH21 ARG A 16 16.533 -17.096 -4.602 1.00 23.51 H new ATOM 0 HH22 ARG A 16 16.858 -16.984 -6.335 1.00 23.51 H new ATOM 290 N GLY A 17 22.127 -14.821 0.547 1.00 32.40 N ATOM 291 CA GLY A 17 23.471 -14.276 0.570 1.00 64.03 C ATOM 292 C GLY A 17 23.959 -13.994 1.977 1.00 61.01 C ATOM 293 O GLY A 17 25.160 -13.855 2.209 1.00 70.41 O ATOM 0 H GLY A 17 21.409 -14.207 0.932 1.00 32.40 H new ATOM 0 HA2 GLY A 17 24.152 -14.976 0.086 1.00 64.03 H new ATOM 0 HA3 GLY A 17 23.496 -13.354 -0.011 1.00 64.03 H new ATOM 297 N SER A 18 23.025 -13.907 2.919 1.00 63.21 N ATOM 298 CA SER A 18 23.366 -13.634 4.310 1.00 21.02 C ATOM 299 C SER A 18 22.941 -14.790 5.211 1.00 61.14 C ATOM 300 O SER A 18 23.365 -14.882 6.363 1.00 54.42 O ATOM 301 CB SER A 18 22.699 -12.338 4.776 1.00 62.32 C ATOM 302 OG SER A 18 22.574 -11.417 3.707 1.00 54.43 O ATOM 0 H SER A 18 22.027 -14.022 2.744 1.00 63.21 H new ATOM 0 HA SER A 18 24.448 -13.522 4.377 1.00 21.02 H new ATOM 0 HB2 SER A 18 21.714 -12.559 5.187 1.00 62.32 H new ATOM 0 HB3 SER A 18 23.286 -11.891 5.579 1.00 62.32 H new ATOM 0 HG SER A 18 23.061 -10.595 3.925 1.00 54.43 H new ATOM 308 N TRP A 19 22.102 -15.670 4.676 1.00 11.32 N ATOM 309 CA TRP A 19 21.619 -16.821 5.431 1.00 53.42 C ATOM 310 C TRP A 19 22.039 -18.125 4.763 1.00 71.04 C ATOM 311 O TRP A 19 21.285 -18.705 3.980 1.00 3.00 O ATOM 312 CB TRP A 19 20.096 -16.768 5.562 1.00 53.34 C ATOM 313 CG TRP A 19 19.540 -17.824 6.468 1.00 23.03 C ATOM 314 CD1 TRP A 19 19.239 -19.114 6.136 1.00 41.02 C ATOM 315 CD2 TRP A 19 19.218 -17.680 7.856 1.00 42.42 C ATOM 316 NE1 TRP A 19 18.749 -19.780 7.233 1.00 22.12 N ATOM 317 CE2 TRP A 19 18.727 -18.923 8.301 1.00 2.41 C ATOM 318 CE3 TRP A 19 19.299 -16.622 8.766 1.00 73.21 C ATOM 319 CZ2 TRP A 19 18.318 -19.134 9.615 1.00 4.52 C ATOM 320 CZ3 TRP A 19 18.892 -16.833 10.070 1.00 63.14 C ATOM 321 CH2 TRP A 19 18.408 -18.081 10.485 1.00 50.22 C ATOM 0 H TRP A 19 21.742 -15.609 3.723 1.00 11.32 H new ATOM 0 HA TRP A 19 22.064 -16.785 6.426 1.00 53.42 H new ATOM 0 HB2 TRP A 19 19.805 -15.787 5.938 1.00 53.34 H new ATOM 0 HB3 TRP A 19 19.650 -16.876 4.573 1.00 53.34 H new ATOM 0 HD1 TRP A 19 19.367 -19.547 5.155 1.00 41.02 H new ATOM 0 HE1 TRP A 19 18.450 -20.755 7.249 1.00 22.12 H new ATOM 0 HE3 TRP A 19 19.673 -15.657 8.456 1.00 73.21 H new ATOM 0 HZ2 TRP A 19 17.943 -20.094 9.936 1.00 4.52 H new ATOM 0 HZ3 TRP A 19 18.948 -16.022 10.781 1.00 63.14 H new ATOM 0 HH2 TRP A 19 18.100 -18.215 11.511 1.00 50.22 H new ATOM 332 N THR A 20 23.247 -18.583 5.076 1.00 61.24 N ATOM 333 CA THR A 20 23.768 -19.819 4.505 1.00 54.15 C ATOM 334 C THR A 20 23.592 -20.987 5.468 1.00 2.35 C ATOM 335 O THR A 20 23.996 -22.111 5.176 1.00 30.54 O ATOM 336 CB THR A 20 25.259 -19.686 4.143 1.00 71.22 C ATOM 337 OG1 THR A 20 25.736 -20.911 3.576 1.00 64.24 O ATOM 338 CG2 THR A 20 26.084 -19.334 5.371 1.00 25.52 C ATOM 0 H THR A 20 23.883 -18.116 5.722 1.00 61.24 H new ATOM 0 HA THR A 20 23.197 -20.012 3.597 1.00 54.15 H new ATOM 0 HB THR A 20 25.363 -18.884 3.413 1.00 71.22 H new ATOM 0 HG1 THR A 20 25.157 -21.649 3.858 1.00 64.24 H new ATOM 0 HG21 THR A 20 27.134 -19.245 5.091 1.00 25.52 H new ATOM 0 HG22 THR A 20 25.737 -18.386 5.783 1.00 25.52 H new ATOM 0 HG23 THR A 20 25.973 -20.118 6.120 1.00 25.52 H new ATOM 346 N GLY A 21 22.986 -20.712 6.620 1.00 60.23 N ATOM 347 CA GLY A 21 22.767 -21.751 7.609 1.00 24.01 C ATOM 348 C GLY A 21 24.054 -22.439 8.022 1.00 54.32 C ATOM 349 O GLY A 21 25.133 -22.145 7.507 1.00 74.05 O ATOM 0 H GLY A 21 22.643 -19.789 6.885 1.00 60.23 H new ATOM 0 HA2 GLY A 21 22.292 -21.317 8.489 1.00 24.01 H new ATOM 0 HA3 GLY A 21 22.076 -22.491 7.207 1.00 24.01 H new ATOM 353 N PRO A 22 23.948 -23.377 8.975 1.00 44.14 N ATOM 354 CA PRO A 22 25.103 -24.127 9.478 1.00 11.32 C ATOM 355 C PRO A 22 25.658 -25.100 8.444 1.00 41.11 C ATOM 356 O PRO A 22 25.088 -26.167 8.213 1.00 43.52 O ATOM 357 CB PRO A 22 24.535 -24.888 10.678 1.00 20.44 C ATOM 358 CG PRO A 22 23.079 -25.019 10.390 1.00 64.43 C ATOM 359 CD PRO A 22 22.694 -23.778 9.633 1.00 30.32 C ATOM 0 HA PRO A 22 25.938 -23.472 9.727 1.00 11.32 H new ATOM 0 HB2 PRO A 22 25.006 -25.865 10.786 1.00 20.44 H new ATOM 0 HB3 PRO A 22 24.707 -24.346 11.608 1.00 20.44 H new ATOM 0 HG2 PRO A 22 22.876 -25.914 9.801 1.00 64.43 H new ATOM 0 HG3 PRO A 22 22.505 -25.107 11.312 1.00 64.43 H new ATOM 0 HD2 PRO A 22 21.906 -23.978 8.907 1.00 30.32 H new ATOM 0 HD3 PRO A 22 22.323 -22.999 10.300 1.00 30.32 H new ATOM 367 N ARG A 23 26.773 -24.726 7.825 1.00 51.24 N ATOM 368 CA ARG A 23 27.404 -25.566 6.814 1.00 3.12 C ATOM 369 C ARG A 23 28.069 -26.781 7.455 1.00 11.31 C ATOM 370 O ARG A 23 28.484 -26.734 8.614 1.00 71.52 O ATOM 371 CB ARG A 23 28.440 -24.762 6.026 1.00 54.51 C ATOM 372 CG ARG A 23 28.227 -24.805 4.521 1.00 5.44 C ATOM 373 CD ARG A 23 29.545 -24.954 3.777 1.00 1.31 C ATOM 374 NE ARG A 23 29.706 -23.938 2.741 1.00 43.44 N ATOM 375 CZ ARG A 23 29.915 -22.651 2.999 1.00 63.45 C ATOM 376 NH1 ARG A 23 29.988 -22.227 4.252 1.00 5.44 N ATOM 377 NH2 ARG A 23 30.052 -21.787 2.001 1.00 20.10 N ATOM 0 H ARG A 23 27.258 -23.847 8.006 1.00 51.24 H new ATOM 0 HA ARG A 23 26.629 -25.914 6.132 1.00 3.12 H new ATOM 0 HB2 ARG A 23 28.412 -23.724 6.359 1.00 54.51 H new ATOM 0 HB3 ARG A 23 29.435 -25.144 6.255 1.00 54.51 H new ATOM 0 HG2 ARG A 23 27.569 -25.637 4.269 1.00 5.44 H new ATOM 0 HG3 ARG A 23 27.726 -23.893 4.197 1.00 5.44 H new ATOM 0 HD2 ARG A 23 30.371 -24.884 4.485 1.00 1.31 H new ATOM 0 HD3 ARG A 23 29.596 -25.944 3.325 1.00 1.31 H new ATOM 0 HE ARG A 23 29.655 -24.232 1.766 1.00 43.44 H new ATOM 0 HH11 ARG A 23 29.884 -22.889 5.021 1.00 5.44 H new ATOM 0 HH12 ARG A 23 30.148 -21.239 4.447 1.00 5.44 H new ATOM 0 HH21 ARG A 23 29.997 -22.110 1.035 1.00 20.10 H new ATOM 0 HH22 ARG A 23 30.212 -20.799 2.200 1.00 20.10 H new ATOM 391 N CYS A 24 28.166 -27.865 6.695 1.00 73.54 N ATOM 392 CA CYS A 24 28.779 -29.093 7.189 1.00 74.54 C ATOM 393 C CYS A 24 30.201 -28.834 7.675 1.00 52.15 C ATOM 394 O CYS A 24 30.930 -28.032 7.091 1.00 32.34 O ATOM 395 CB CYS A 24 28.788 -30.160 6.093 1.00 72.14 C ATOM 396 SG CYS A 24 27.488 -31.405 6.263 1.00 33.13 S ATOM 0 H CYS A 24 27.828 -27.919 5.734 1.00 73.54 H new ATOM 0 HA CYS A 24 28.187 -29.452 8.031 1.00 74.54 H new ATOM 0 HB2 CYS A 24 28.683 -29.671 5.124 1.00 72.14 H new ATOM 0 HB3 CYS A 24 29.757 -30.659 6.095 1.00 72.14 H new ATOM 0 HG CYS A 24 27.577 -32.261 5.289 1.00 33.13 H new TER 402 CYS A 24