USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 200 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 ASN : amide:sc= -0.0676 K(o=-0.068,f=-1.2) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 66:sc= 0.00339 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.171 -0.286 -1.869 1.00 53.44 N ATOM 2 CA GLY A 1 2.930 -0.909 -1.446 1.00 65.12 C ATOM 3 C GLY A 1 1.920 -1.012 -2.571 1.00 52.42 C ATOM 4 O GLY A 1 2.057 -1.848 -3.464 1.00 0.34 O ATOM 0 H1 GLY A 1 4.828 -0.239 -1.064 1.00 53.44 H new ATOM 0 H2 GLY A 1 4.599 -0.848 -2.633 1.00 53.44 H new ATOM 0 H3 GLY A 1 3.977 0.676 -2.214 1.00 53.44 H new ATOM 0 HA2 GLY A 1 3.141 -1.906 -1.059 1.00 65.12 H new ATOM 0 HA3 GLY A 1 2.499 -0.334 -0.627 1.00 65.12 H new ATOM 8 N ALA A 2 0.901 -0.160 -2.528 1.00 55.23 N ATOM 9 CA ALA A 2 -0.137 -0.158 -3.552 1.00 11.00 C ATOM 10 C ALA A 2 -1.163 0.940 -3.292 1.00 20.11 C ATOM 11 O ALA A 2 -1.694 1.540 -4.226 1.00 42.23 O ATOM 12 CB ALA A 2 -0.819 -1.517 -3.614 1.00 54.52 C ATOM 0 H ALA A 2 0.772 0.538 -1.795 1.00 55.23 H new ATOM 0 HA ALA A 2 0.336 0.044 -4.513 1.00 11.00 H new ATOM 0 HB1 ALA A 2 -1.592 -1.502 -4.383 1.00 54.52 H new ATOM 0 HB2 ALA A 2 -0.082 -2.283 -3.856 1.00 54.52 H new ATOM 0 HB3 ALA A 2 -1.272 -1.741 -2.648 1.00 54.52 H new ATOM 18 N TRP A 3 -1.438 1.196 -2.018 1.00 45.51 N ATOM 19 CA TRP A 3 -2.401 2.222 -1.636 1.00 12.42 C ATOM 20 C TRP A 3 -1.785 3.613 -1.739 1.00 53.31 C ATOM 21 O TRP A 3 -2.455 4.573 -2.123 1.00 24.14 O ATOM 22 CB TRP A 3 -2.900 1.977 -0.211 1.00 75.31 C ATOM 23 CG TRP A 3 -1.822 2.087 0.824 1.00 42.34 C ATOM 24 CD1 TRP A 3 -1.053 1.072 1.318 1.00 14.32 C ATOM 25 CD2 TRP A 3 -1.394 3.279 1.492 1.00 40.25 C ATOM 26 NE1 TRP A 3 -0.174 1.562 2.253 1.00 24.44 N ATOM 27 CE2 TRP A 3 -0.362 2.913 2.377 1.00 22.33 C ATOM 28 CE3 TRP A 3 -1.781 4.620 1.426 1.00 4.41 C ATOM 29 CZ2 TRP A 3 0.285 3.840 3.190 1.00 21.32 C ATOM 30 CZ3 TRP A 3 -1.138 5.539 2.234 1.00 42.12 C ATOM 31 CH2 TRP A 3 -0.114 5.146 3.106 1.00 62.13 C ATOM 0 H TRP A 3 -1.008 0.707 -1.233 1.00 45.51 H new ATOM 0 HA TRP A 3 -3.245 2.167 -2.324 1.00 12.42 H new ATOM 0 HB2 TRP A 3 -3.688 2.694 0.018 1.00 75.31 H new ATOM 0 HB3 TRP A 3 -3.346 0.984 -0.156 1.00 75.31 H new ATOM 0 HD1 TRP A 3 -1.125 0.037 1.018 1.00 14.32 H new ATOM 0 HE1 TRP A 3 0.509 1.009 2.771 1.00 24.44 H new ATOM 0 HE3 TRP A 3 -2.568 4.933 0.756 1.00 4.41 H new ATOM 0 HZ2 TRP A 3 1.074 3.539 3.863 1.00 21.32 H new ATOM 0 HZ3 TRP A 3 -1.430 6.578 2.192 1.00 42.12 H new ATOM 0 HH2 TRP A 3 0.370 5.888 3.724 1.00 62.13 H new ATOM 42 N LYS A 4 -0.506 3.716 -1.395 1.00 11.30 N ATOM 43 CA LYS A 4 0.201 4.990 -1.450 1.00 65.13 C ATOM 44 C LYS A 4 0.385 5.448 -2.894 1.00 0.24 C ATOM 45 O LYS A 4 0.437 6.645 -3.173 1.00 14.24 O ATOM 46 CB LYS A 4 1.564 4.870 -0.765 1.00 25.21 C ATOM 47 CG LYS A 4 2.123 6.198 -0.285 1.00 42.20 C ATOM 48 CD LYS A 4 3.348 6.609 -1.084 1.00 42.45 C ATOM 49 CE LYS A 4 3.953 7.900 -0.554 1.00 13.25 C ATOM 50 NZ LYS A 4 5.048 7.640 0.421 1.00 65.13 N ATOM 0 H LYS A 4 0.063 2.932 -1.075 1.00 11.30 H new ATOM 0 HA LYS A 4 -0.399 5.733 -0.925 1.00 65.13 H new ATOM 0 HB2 LYS A 4 1.475 4.194 0.086 1.00 25.21 H new ATOM 0 HB3 LYS A 4 2.272 4.417 -1.460 1.00 25.21 H new ATOM 0 HG2 LYS A 4 1.357 6.968 -0.370 1.00 42.20 H new ATOM 0 HG3 LYS A 4 2.384 6.124 0.771 1.00 42.20 H new ATOM 0 HD2 LYS A 4 4.093 5.814 -1.044 1.00 42.45 H new ATOM 0 HD3 LYS A 4 3.074 6.738 -2.131 1.00 42.45 H new ATOM 0 HE2 LYS A 4 4.340 8.488 -1.386 1.00 13.25 H new ATOM 0 HE3 LYS A 4 3.175 8.496 -0.076 1.00 13.25 H new ATOM 0 HZ1 LYS A 4 5.434 8.545 0.759 1.00 65.13 H new ATOM 0 HZ2 LYS A 4 4.674 7.101 1.228 1.00 65.13 H new ATOM 0 HZ3 LYS A 4 5.802 7.093 -0.041 1.00 65.13 H new ATOM 64 N ASN A 5 0.482 4.487 -3.807 1.00 14.51 N ATOM 65 CA ASN A 5 0.658 4.793 -5.222 1.00 4.20 C ATOM 66 C ASN A 5 -0.422 5.754 -5.710 1.00 70.51 C ATOM 67 O ASN A 5 -0.140 6.700 -6.445 1.00 53.04 O ATOM 68 CB ASN A 5 0.626 3.507 -6.051 1.00 10.52 C ATOM 69 CG ASN A 5 1.634 3.524 -7.184 1.00 10.43 C ATOM 70 OD1 ASN A 5 2.135 4.581 -7.568 1.00 11.30 O ATOM 71 ND2 ASN A 5 1.936 2.350 -7.724 1.00 72.43 N ATOM 0 H ASN A 5 0.442 3.491 -3.592 1.00 14.51 H new ATOM 0 HA ASN A 5 1.629 5.273 -5.346 1.00 4.20 H new ATOM 0 HB2 ASN A 5 0.827 2.655 -5.402 1.00 10.52 H new ATOM 0 HB3 ASN A 5 -0.374 3.367 -6.460 1.00 10.52 H new ATOM 0 HD21 ASN A 5 2.608 2.299 -8.489 1.00 72.43 H new ATOM 0 HD22 ASN A 5 1.496 1.499 -7.374 1.00 72.43 H new ATOM 78 N PHE A 6 -1.660 5.503 -5.295 1.00 45.45 N ATOM 79 CA PHE A 6 -2.783 6.345 -5.690 1.00 41.13 C ATOM 80 C PHE A 6 -2.594 7.774 -5.190 1.00 43.35 C ATOM 81 O PHE A 6 -2.721 8.732 -5.954 1.00 22.14 O ATOM 82 CB PHE A 6 -4.093 5.772 -5.146 1.00 71.14 C ATOM 83 CG PHE A 6 -5.311 6.262 -5.876 1.00 42.33 C ATOM 84 CD1 PHE A 6 -5.662 7.602 -5.842 1.00 74.04 C ATOM 85 CD2 PHE A 6 -6.104 5.383 -6.596 1.00 12.31 C ATOM 86 CE1 PHE A 6 -6.782 8.057 -6.513 1.00 71.33 C ATOM 87 CE2 PHE A 6 -7.225 5.832 -7.269 1.00 44.21 C ATOM 88 CZ PHE A 6 -7.565 7.170 -7.227 1.00 2.23 C ATOM 0 H PHE A 6 -1.910 4.724 -4.686 1.00 45.45 H new ATOM 0 HA PHE A 6 -2.826 6.363 -6.779 1.00 41.13 H new ATOM 0 HB2 PHE A 6 -4.057 4.684 -5.205 1.00 71.14 H new ATOM 0 HB3 PHE A 6 -4.183 6.031 -4.091 1.00 71.14 H new ATOM 0 HD1 PHE A 6 -5.054 8.299 -5.285 1.00 74.04 H new ATOM 0 HD2 PHE A 6 -5.843 4.336 -6.632 1.00 12.31 H new ATOM 0 HE1 PHE A 6 -7.045 9.104 -6.479 1.00 71.33 H new ATOM 0 HE2 PHE A 6 -7.835 5.137 -7.827 1.00 44.21 H new ATOM 0 HZ PHE A 6 -8.441 7.522 -7.751 1.00 2.23 H new ATOM 98 N TRP A 7 -2.290 7.909 -3.905 1.00 11.33 N ATOM 99 CA TRP A 7 -2.084 9.221 -3.302 1.00 1.40 C ATOM 100 C TRP A 7 -0.988 9.990 -4.032 1.00 72.15 C ATOM 101 O TRP A 7 -1.087 11.203 -4.219 1.00 24.33 O ATOM 102 CB TRP A 7 -1.722 9.075 -1.823 1.00 61.21 C ATOM 103 CG TRP A 7 -2.857 8.576 -0.980 1.00 43.44 C ATOM 104 CD1 TRP A 7 -2.839 7.507 -0.131 1.00 3.21 C ATOM 105 CD2 TRP A 7 -4.177 9.127 -0.908 1.00 65.42 C ATOM 106 NE1 TRP A 7 -4.068 7.360 0.465 1.00 20.41 N ATOM 107 CE2 TRP A 7 -4.906 8.341 0.006 1.00 41.12 C ATOM 108 CE3 TRP A 7 -4.813 10.207 -1.525 1.00 5.43 C ATOM 109 CZ2 TRP A 7 -6.238 8.603 0.315 1.00 41.22 C ATOM 110 CZ3 TRP A 7 -6.135 10.466 -1.217 1.00 43.01 C ATOM 111 CH2 TRP A 7 -6.836 9.667 -0.304 1.00 3.53 C ATOM 0 H TRP A 7 -2.181 7.126 -3.260 1.00 11.33 H new ATOM 0 HA TRP A 7 -3.015 9.782 -3.387 1.00 1.40 H new ATOM 0 HB2 TRP A 7 -0.880 8.389 -1.728 1.00 61.21 H new ATOM 0 HB3 TRP A 7 -1.392 10.041 -1.440 1.00 61.21 H new ATOM 0 HD1 TRP A 7 -1.984 6.871 0.046 1.00 3.21 H new ATOM 0 HE1 TRP A 7 -4.316 6.637 1.140 1.00 20.41 H new ATOM 0 HE3 TRP A 7 -4.281 10.828 -2.230 1.00 5.43 H new ATOM 0 HZ2 TRP A 7 -6.780 7.988 1.018 1.00 41.22 H new ATOM 0 HZ3 TRP A 7 -6.636 11.298 -1.688 1.00 43.01 H new ATOM 0 HH2 TRP A 7 -7.869 9.895 -0.084 1.00 3.53 H new ATOM 122 N SER A 8 0.055 9.277 -4.444 1.00 60.35 N ATOM 123 CA SER A 8 1.171 9.893 -5.152 1.00 1.41 C ATOM 124 C SER A 8 0.699 10.547 -6.447 1.00 12.42 C ATOM 125 O SER A 8 1.195 11.604 -6.839 1.00 31.44 O ATOM 126 CB SER A 8 2.248 8.850 -5.457 1.00 52.23 C ATOM 127 OG SER A 8 3.543 9.364 -5.200 1.00 22.11 O ATOM 0 H SER A 8 0.151 8.272 -4.300 1.00 60.35 H new ATOM 0 HA SER A 8 1.595 10.665 -4.509 1.00 1.41 H new ATOM 0 HB2 SER A 8 2.079 7.960 -4.850 1.00 52.23 H new ATOM 0 HB3 SER A 8 2.176 8.543 -6.500 1.00 52.23 H new ATOM 0 HG SER A 8 4.213 8.678 -5.401 1.00 22.11 H new ATOM 133 N SER A 9 -0.264 9.911 -7.107 1.00 3.21 N ATOM 134 CA SER A 9 -0.802 10.428 -8.360 1.00 25.11 C ATOM 135 C SER A 9 -1.528 11.751 -8.135 1.00 23.40 C ATOM 136 O SER A 9 -1.278 12.736 -8.831 1.00 22.21 O ATOM 137 CB SER A 9 -1.755 9.410 -8.988 1.00 72.13 C ATOM 138 OG SER A 9 -1.082 8.200 -9.291 1.00 54.00 O ATOM 0 H SER A 9 -0.687 9.037 -6.795 1.00 3.21 H new ATOM 0 HA SER A 9 0.031 10.603 -9.040 1.00 25.11 H new ATOM 0 HB2 SER A 9 -2.580 9.210 -8.304 1.00 72.13 H new ATOM 0 HB3 SER A 9 -2.189 9.826 -9.897 1.00 72.13 H new ATOM 0 HG SER A 9 -0.791 7.770 -8.460 1.00 54.00 H new ATOM 144 N LEU A 10 -2.428 11.765 -7.158 1.00 40.23 N ATOM 145 CA LEU A 10 -3.192 12.966 -6.840 1.00 0.42 C ATOM 146 C LEU A 10 -2.264 14.121 -6.476 1.00 53.32 C ATOM 147 O LEU A 10 -2.527 15.274 -6.821 1.00 61.41 O ATOM 148 CB LEU A 10 -4.157 12.690 -5.686 1.00 31.23 C ATOM 149 CG LEU A 10 -4.997 11.417 -5.803 1.00 45.11 C ATOM 150 CD1 LEU A 10 -5.970 11.310 -4.639 1.00 42.34 C ATOM 151 CD2 LEU A 10 -5.743 11.391 -7.129 1.00 62.11 C ATOM 0 H LEU A 10 -2.646 10.959 -6.573 1.00 40.23 H new ATOM 0 HA LEU A 10 -3.764 13.248 -7.724 1.00 0.42 H new ATOM 0 HB2 LEU A 10 -3.581 12.638 -4.762 1.00 31.23 H new ATOM 0 HB3 LEU A 10 -4.833 13.540 -5.593 1.00 31.23 H new ATOM 0 HG LEU A 10 -4.327 10.558 -5.769 1.00 45.11 H new ATOM 0 HD11 LEU A 10 -6.559 10.398 -4.740 1.00 42.34 H new ATOM 0 HD12 LEU A 10 -5.414 11.282 -3.702 1.00 42.34 H new ATOM 0 HD13 LEU A 10 -6.635 12.173 -4.640 1.00 42.34 H new ATOM 0 HD21 LEU A 10 -6.335 10.478 -7.195 1.00 62.11 H new ATOM 0 HD22 LEU A 10 -6.402 12.257 -7.193 1.00 62.11 H new ATOM 0 HD23 LEU A 10 -5.027 11.419 -7.950 1.00 62.11 H new ATOM 163 N ARG A 11 -1.178 13.804 -5.780 1.00 1.04 N ATOM 164 CA ARG A 11 -0.210 14.815 -5.370 1.00 55.13 C ATOM 165 C ARG A 11 0.305 15.595 -6.577 1.00 35.33 C ATOM 166 O ARG A 11 0.288 16.826 -6.588 1.00 32.35 O ATOM 167 CB ARG A 11 0.961 14.162 -4.634 1.00 14.33 C ATOM 168 CG ARG A 11 1.986 15.158 -4.117 1.00 21.03 C ATOM 169 CD ARG A 11 3.215 14.455 -3.562 1.00 32.23 C ATOM 170 NE ARG A 11 3.317 14.595 -2.112 1.00 22.54 N ATOM 171 CZ ARG A 11 4.111 13.845 -1.355 1.00 64.03 C ATOM 172 NH1 ARG A 11 4.869 12.908 -1.909 1.00 13.01 N ATOM 173 NH2 ARG A 11 4.149 14.032 -0.042 1.00 45.32 N ATOM 0 H ARG A 11 -0.946 12.855 -5.488 1.00 1.04 H new ATOM 0 HA ARG A 11 -0.711 15.510 -4.696 1.00 55.13 H new ATOM 0 HB2 ARG A 11 0.575 13.583 -3.795 1.00 14.33 H new ATOM 0 HB3 ARG A 11 1.455 13.460 -5.306 1.00 14.33 H new ATOM 0 HG2 ARG A 11 2.282 15.829 -4.924 1.00 21.03 H new ATOM 0 HG3 ARG A 11 1.536 15.774 -3.339 1.00 21.03 H new ATOM 0 HD2 ARG A 11 3.176 13.397 -3.822 1.00 32.23 H new ATOM 0 HD3 ARG A 11 4.110 14.866 -4.030 1.00 32.23 H new ATOM 0 HE ARG A 11 2.748 15.307 -1.655 1.00 22.54 H new ATOM 0 HH11 ARG A 11 4.843 12.762 -2.918 1.00 13.01 H new ATOM 0 HH12 ARG A 11 5.478 12.334 -1.326 1.00 13.01 H new ATOM 0 HH21 ARG A 11 3.568 14.752 0.388 1.00 45.32 H new ATOM 0 HH22 ARG A 11 4.759 13.456 0.538 1.00 45.32 H new ATOM 187 N LYS A 12 0.762 14.870 -7.592 1.00 24.54 N ATOM 188 CA LYS A 12 1.282 15.491 -8.804 1.00 10.32 C ATOM 189 C LYS A 12 0.255 16.442 -9.410 1.00 43.44 C ATOM 190 O LYS A 12 0.610 17.477 -9.973 1.00 51.32 O ATOM 191 CB LYS A 12 1.667 14.420 -9.826 1.00 61.14 C ATOM 192 CG LYS A 12 3.125 14.001 -9.748 1.00 71.43 C ATOM 193 CD LYS A 12 3.486 13.495 -8.362 1.00 1.04 C ATOM 194 CE LYS A 12 4.225 14.554 -7.557 1.00 71.34 C ATOM 195 NZ LYS A 12 5.633 14.156 -7.278 1.00 15.10 N ATOM 0 H LYS A 12 0.783 13.850 -7.599 1.00 24.54 H new ATOM 0 HA LYS A 12 2.170 16.064 -8.537 1.00 10.32 H new ATOM 0 HB2 LYS A 12 1.037 13.543 -9.676 1.00 61.14 H new ATOM 0 HB3 LYS A 12 1.458 14.794 -10.828 1.00 61.14 H new ATOM 0 HG2 LYS A 12 3.320 13.221 -10.484 1.00 71.43 H new ATOM 0 HG3 LYS A 12 3.762 14.847 -10.005 1.00 71.43 H new ATOM 0 HD2 LYS A 12 2.579 13.201 -7.833 1.00 1.04 H new ATOM 0 HD3 LYS A 12 4.107 12.604 -8.449 1.00 1.04 H new ATOM 0 HE2 LYS A 12 4.216 15.497 -8.103 1.00 71.34 H new ATOM 0 HE3 LYS A 12 3.703 14.725 -6.616 1.00 71.34 H new ATOM 0 HZ1 LYS A 12 6.102 14.903 -6.728 1.00 15.10 H new ATOM 0 HZ2 LYS A 12 5.642 13.269 -6.735 1.00 15.10 H new ATOM 0 HZ3 LYS A 12 6.139 14.017 -8.176 1.00 15.10 H new ATOM 209 N GLY A 13 -1.020 16.085 -9.290 1.00 62.24 N ATOM 210 CA GLY A 13 -2.078 16.918 -9.831 1.00 1.13 C ATOM 211 C GLY A 13 -2.179 18.256 -9.126 1.00 10.31 C ATOM 212 O GLY A 13 -2.130 19.308 -9.765 1.00 33.25 O ATOM 0 H GLY A 13 -1.339 15.234 -8.828 1.00 62.24 H new ATOM 0 HA2 GLY A 13 -1.899 17.083 -10.893 1.00 1.13 H new ATOM 0 HA3 GLY A 13 -3.029 16.393 -9.746 1.00 1.13 H new ATOM 216 N PHE A 14 -2.322 18.218 -7.805 1.00 41.42 N ATOM 217 CA PHE A 14 -2.433 19.438 -7.013 1.00 71.30 C ATOM 218 C PHE A 14 -1.135 20.239 -7.063 1.00 33.34 C ATOM 219 O PHE A 14 -1.140 21.459 -6.900 1.00 3.14 O ATOM 220 CB PHE A 14 -2.781 19.098 -5.562 1.00 51.42 C ATOM 221 CG PHE A 14 -3.204 20.291 -4.753 1.00 22.14 C ATOM 222 CD1 PHE A 14 -2.266 21.053 -4.075 1.00 44.04 C ATOM 223 CD2 PHE A 14 -4.540 20.649 -4.668 1.00 43.34 C ATOM 224 CE1 PHE A 14 -2.651 22.151 -3.330 1.00 12.22 C ATOM 225 CE2 PHE A 14 -4.931 21.746 -3.925 1.00 11.52 C ATOM 226 CZ PHE A 14 -3.986 22.498 -3.254 1.00 20.43 C ATOM 0 H PHE A 14 -2.364 17.356 -7.261 1.00 41.42 H new ATOM 0 HA PHE A 14 -3.231 20.047 -7.438 1.00 71.30 H new ATOM 0 HB2 PHE A 14 -3.583 18.359 -5.552 1.00 51.42 H new ATOM 0 HB3 PHE A 14 -1.915 18.635 -5.088 1.00 51.42 H new ATOM 0 HD1 PHE A 14 -1.221 20.785 -4.130 1.00 44.04 H new ATOM 0 HD2 PHE A 14 -5.284 20.064 -5.188 1.00 43.34 H new ATOM 0 HE1 PHE A 14 -1.909 22.737 -2.808 1.00 12.22 H new ATOM 0 HE2 PHE A 14 -5.975 22.016 -3.869 1.00 11.52 H new ATOM 0 HZ PHE A 14 -4.290 23.355 -2.671 1.00 20.43 H new ATOM 236 N TYR A 15 -0.026 19.543 -7.288 1.00 53.31 N ATOM 237 CA TYR A 15 1.280 20.188 -7.356 1.00 54.13 C ATOM 238 C TYR A 15 1.278 21.315 -8.385 1.00 71.31 C ATOM 239 O TYR A 15 2.021 22.288 -8.258 1.00 12.14 O ATOM 240 CB TYR A 15 2.360 19.164 -7.707 1.00 71.43 C ATOM 241 CG TYR A 15 3.688 19.430 -7.035 1.00 70.33 C ATOM 242 CD1 TYR A 15 4.450 20.541 -7.375 1.00 64.54 C ATOM 243 CD2 TYR A 15 4.181 18.570 -6.061 1.00 51.24 C ATOM 244 CE1 TYR A 15 5.665 20.787 -6.765 1.00 12.43 C ATOM 245 CE2 TYR A 15 5.393 18.810 -5.444 1.00 43.15 C ATOM 246 CZ TYR A 15 6.132 19.920 -5.800 1.00 34.34 C ATOM 247 OH TYR A 15 7.341 20.161 -5.188 1.00 54.34 O ATOM 0 H TYR A 15 -0.005 18.533 -7.426 1.00 53.31 H new ATOM 0 HA TYR A 15 1.498 20.615 -6.377 1.00 54.13 H new ATOM 0 HB2 TYR A 15 2.012 18.170 -7.425 1.00 71.43 H new ATOM 0 HB3 TYR A 15 2.504 19.156 -8.787 1.00 71.43 H new ATOM 0 HD1 TYR A 15 4.086 21.224 -8.129 1.00 64.54 H new ATOM 0 HD2 TYR A 15 3.607 17.699 -5.782 1.00 51.24 H new ATOM 0 HE1 TYR A 15 6.246 21.654 -7.043 1.00 12.43 H new ATOM 0 HE2 TYR A 15 5.761 18.133 -4.687 1.00 43.15 H new ATOM 0 HH TYR A 15 7.522 19.456 -4.532 1.00 54.34 H new ATOM 257 N ASP A 16 0.437 21.175 -9.404 1.00 63.11 N ATOM 258 CA ASP A 16 0.336 22.181 -10.455 1.00 71.32 C ATOM 259 C ASP A 16 -0.986 22.937 -10.358 1.00 64.33 C ATOM 260 O ASP A 16 -1.492 23.453 -11.354 1.00 23.32 O ATOM 261 CB ASP A 16 0.463 21.526 -11.831 1.00 63.44 C ATOM 262 CG ASP A 16 1.905 21.246 -12.208 1.00 72.22 C ATOM 263 OD1 ASP A 16 2.808 21.712 -11.484 1.00 3.35 O ATOM 264 OD2 ASP A 16 2.130 20.561 -13.228 1.00 54.14 O ATOM 0 H ASP A 16 -0.184 20.375 -9.524 1.00 63.11 H new ATOM 0 HA ASP A 16 1.151 22.892 -10.323 1.00 71.32 H new ATOM 0 HB2 ASP A 16 -0.099 20.592 -11.839 1.00 63.44 H new ATOM 0 HB3 ASP A 16 0.014 22.175 -12.582 1.00 63.44 H new ATOM 269 N GLY A 17 -1.540 22.997 -9.151 1.00 72.13 N ATOM 270 CA GLY A 17 -2.798 23.690 -8.947 1.00 15.41 C ATOM 271 C GLY A 17 -2.639 24.947 -8.114 1.00 33.21 C ATOM 272 O GLY A 17 -3.009 26.037 -8.548 1.00 12.22 O ATOM 0 H GLY A 17 -1.140 22.578 -8.311 1.00 72.13 H new ATOM 0 HA2 GLY A 17 -3.227 23.951 -9.915 1.00 15.41 H new ATOM 0 HA3 GLY A 17 -3.503 23.019 -8.456 1.00 15.41 H new ATOM 276 N GLU A 18 -2.089 24.793 -6.914 1.00 2.54 N ATOM 277 CA GLU A 18 -1.885 25.925 -6.017 1.00 45.54 C ATOM 278 C GLU A 18 -0.513 26.555 -6.240 1.00 45.23 C ATOM 279 O GLU A 18 -0.395 27.768 -6.413 1.00 12.04 O ATOM 280 CB GLU A 18 -2.023 25.482 -4.560 1.00 35.14 C ATOM 281 CG GLU A 18 -2.202 26.635 -3.587 1.00 11.42 C ATOM 282 CD GLU A 18 -3.620 27.174 -3.574 1.00 64.23 C ATOM 283 OE1 GLU A 18 -4.464 26.638 -4.323 1.00 23.23 O ATOM 284 OE2 GLU A 18 -3.885 28.130 -2.817 1.00 41.50 O ATOM 0 H GLU A 18 -1.777 23.897 -6.540 1.00 2.54 H new ATOM 0 HA GLU A 18 -2.649 26.671 -6.236 1.00 45.54 H new ATOM 0 HB2 GLU A 18 -2.876 24.809 -4.473 1.00 35.14 H new ATOM 0 HB3 GLU A 18 -1.138 24.913 -4.277 1.00 35.14 H new ATOM 0 HG2 GLU A 18 -1.934 26.304 -2.584 1.00 11.42 H new ATOM 0 HG3 GLU A 18 -1.514 27.438 -3.851 1.00 11.42 H new ATOM 291 N ALA A 19 0.523 25.722 -6.235 1.00 35.41 N ATOM 292 CA ALA A 19 1.886 26.195 -6.438 1.00 10.43 C ATOM 293 C ALA A 19 2.103 26.642 -7.880 1.00 23.34 C ATOM 294 O ALA A 19 2.976 27.462 -8.161 1.00 60.20 O ATOM 295 CB ALA A 19 2.883 25.109 -6.063 1.00 43.04 C ATOM 0 H ALA A 19 0.443 24.715 -6.092 1.00 35.41 H new ATOM 0 HA ALA A 19 2.045 27.057 -5.791 1.00 10.43 H new ATOM 0 HB1 ALA A 19 3.897 25.476 -6.220 1.00 43.04 H new ATOM 0 HB2 ALA A 19 2.752 24.841 -5.015 1.00 43.04 H new ATOM 0 HB3 ALA A 19 2.715 24.230 -6.686 1.00 43.04 H new ATOM 301 N GLY A 20 1.303 26.095 -8.790 1.00 44.35 N ATOM 302 CA GLY A 20 1.425 26.449 -10.193 1.00 4.04 C ATOM 303 C GLY A 20 1.214 27.930 -10.437 1.00 63.04 C ATOM 304 O GLY A 20 1.706 28.479 -11.424 1.00 14.13 O ATOM 0 H GLY A 20 0.573 25.414 -8.582 1.00 44.35 H new ATOM 0 HA2 GLY A 20 2.413 26.162 -10.553 1.00 4.04 H new ATOM 0 HA3 GLY A 20 0.697 25.881 -10.773 1.00 4.04 H new ATOM 308 N ARG A 21 0.480 28.578 -9.539 1.00 22.02 N ATOM 309 CA ARG A 21 0.203 30.004 -9.664 1.00 33.33 C ATOM 310 C ARG A 21 0.974 30.802 -8.616 1.00 61.44 C ATOM 311 O ARG A 21 1.340 31.954 -8.845 1.00 61.02 O ATOM 312 CB ARG A 21 -1.297 30.268 -9.519 1.00 31.34 C ATOM 313 CG ARG A 21 -1.678 31.728 -9.696 1.00 14.33 C ATOM 314 CD ARG A 21 -3.188 31.911 -9.721 1.00 61.15 C ATOM 315 NE ARG A 21 -3.798 31.610 -8.429 1.00 3.10 N ATOM 316 CZ ARG A 21 -5.108 31.626 -8.213 1.00 73.43 C ATOM 317 NH1 ARG A 21 -5.942 31.925 -9.200 1.00 13.35 N ATOM 318 NH2 ARG A 21 -5.587 31.340 -7.009 1.00 53.42 N ATOM 0 H ARG A 21 0.066 28.138 -8.717 1.00 22.02 H new ATOM 0 HA ARG A 21 0.528 30.326 -10.653 1.00 33.33 H new ATOM 0 HB2 ARG A 21 -1.835 29.669 -10.254 1.00 31.34 H new ATOM 0 HB3 ARG A 21 -1.623 29.933 -8.534 1.00 31.34 H new ATOM 0 HG2 ARG A 21 -1.252 32.317 -8.884 1.00 14.33 H new ATOM 0 HG3 ARG A 21 -1.249 32.107 -10.624 1.00 14.33 H new ATOM 0 HD2 ARG A 21 -3.424 32.937 -10.003 1.00 61.15 H new ATOM 0 HD3 ARG A 21 -3.619 31.264 -10.485 1.00 61.15 H new ATOM 0 HE ARG A 21 -3.184 31.374 -7.649 1.00 3.10 H new ATOM 0 HH11 ARG A 21 -5.577 32.143 -10.127 1.00 13.35 H new ATOM 0 HH12 ARG A 21 -6.948 31.937 -9.032 1.00 13.35 H new ATOM 0 HH21 ARG A 21 -4.949 31.108 -6.248 1.00 53.42 H new ATOM 0 HH22 ARG A 21 -6.594 31.353 -6.844 1.00 53.42 H new ATOM 332 N ALA A 22 1.217 30.180 -7.467 1.00 71.01 N ATOM 333 CA ALA A 22 1.946 30.831 -6.386 1.00 14.14 C ATOM 334 C ALA A 22 2.145 29.882 -5.209 1.00 13.24 C ATOM 335 O ALA A 22 1.178 29.409 -4.611 1.00 31.24 O ATOM 336 CB ALA A 22 1.213 32.086 -5.936 1.00 15.20 C ATOM 0 H ALA A 22 0.920 29.226 -7.261 1.00 71.01 H new ATOM 0 HA ALA A 22 2.929 31.113 -6.762 1.00 14.14 H new ATOM 0 HB1 ALA A 22 1.769 32.562 -5.128 1.00 15.20 H new ATOM 0 HB2 ALA A 22 1.127 32.778 -6.774 1.00 15.20 H new ATOM 0 HB3 ALA A 22 0.217 31.819 -5.583 1.00 15.20 H new ATOM 342 N ILE A 23 3.403 29.608 -4.882 1.00 1.11 N ATOM 343 CA ILE A 23 3.728 28.716 -3.776 1.00 72.20 C ATOM 344 C ILE A 23 3.437 29.377 -2.433 1.00 20.31 C ATOM 345 O ILE A 23 2.704 28.832 -1.607 1.00 63.21 O ATOM 346 CB ILE A 23 5.206 28.286 -3.815 1.00 2.13 C ATOM 347 CG1 ILE A 23 5.578 27.784 -5.212 1.00 13.44 C ATOM 348 CG2 ILE A 23 5.473 27.211 -2.772 1.00 12.24 C ATOM 349 CD1 ILE A 23 6.378 28.782 -6.019 1.00 53.42 C ATOM 0 H ILE A 23 4.214 29.991 -5.367 1.00 1.11 H new ATOM 0 HA ILE A 23 3.099 27.833 -3.887 1.00 72.20 H new ATOM 0 HB ILE A 23 5.826 29.152 -3.583 1.00 2.13 H new ATOM 0 HG12 ILE A 23 6.152 26.862 -5.117 1.00 13.44 H new ATOM 0 HG13 ILE A 23 4.666 27.537 -5.755 1.00 13.44 H new ATOM 0 HG21 ILE A 23 6.522 26.918 -2.812 1.00 12.24 H new ATOM 0 HG22 ILE A 23 5.243 27.601 -1.780 1.00 12.24 H new ATOM 0 HG23 ILE A 23 4.846 26.343 -2.975 1.00 12.24 H new ATOM 0 HD11 ILE A 23 6.606 28.359 -6.997 1.00 53.42 H new ATOM 0 HD12 ILE A 23 5.798 29.696 -6.145 1.00 53.42 H new ATOM 0 HD13 ILE A 23 7.307 29.011 -5.497 1.00 53.42 H new ATOM 361 N ARG A 24 4.015 30.555 -2.222 1.00 32.21 N ATOM 362 CA ARG A 24 3.817 31.291 -0.979 1.00 63.11 C ATOM 363 C ARG A 24 3.267 32.687 -1.256 1.00 31.12 C ATOM 364 O ARG A 24 2.189 33.045 -0.781 1.00 52.13 O ATOM 365 CB ARG A 24 5.134 31.394 -0.208 1.00 4.12 C ATOM 366 CG ARG A 24 5.194 30.498 1.019 1.00 54.23 C ATOM 367 CD ARG A 24 4.978 29.038 0.653 1.00 52.01 C ATOM 368 NE ARG A 24 5.936 28.160 1.319 1.00 71.44 N ATOM 369 CZ ARG A 24 5.878 26.834 1.265 1.00 35.43 C ATOM 370 NH1 ARG A 24 4.912 26.236 0.580 1.00 2.32 N ATOM 371 NH2 ARG A 24 6.786 26.102 1.898 1.00 44.34 N ATOM 0 H ARG A 24 4.624 31.020 -2.895 1.00 32.21 H new ATOM 0 HA ARG A 24 3.091 30.747 -0.375 1.00 63.11 H new ATOM 0 HB2 ARG A 24 5.957 31.137 -0.875 1.00 4.12 H new ATOM 0 HB3 ARG A 24 5.285 32.429 0.100 1.00 4.12 H new ATOM 0 HG2 ARG A 24 6.162 30.613 1.508 1.00 54.23 H new ATOM 0 HG3 ARG A 24 4.435 30.811 1.737 1.00 54.23 H new ATOM 0 HD2 ARG A 24 3.965 28.742 0.925 1.00 52.01 H new ATOM 0 HD3 ARG A 24 5.066 28.918 -0.427 1.00 52.01 H new ATOM 0 HE ARG A 24 6.691 28.588 1.855 1.00 71.44 H new ATOM 0 HH11 ARG A 24 4.211 26.795 0.093 1.00 2.32 H new ATOM 0 HH12 ARG A 24 4.870 25.218 0.540 1.00 2.32 H new ATOM 0 HH21 ARG A 24 7.530 26.557 2.427 1.00 44.34 H new ATOM 0 HH22 ARG A 24 6.740 25.084 1.856 1.00 44.34 H new ATOM 385 N ARG A 25 4.015 33.470 -2.026 1.00 12.53 N ATOM 386 CA ARG A 25 3.603 34.827 -2.364 1.00 13.41 C ATOM 387 C ARG A 25 2.296 34.818 -3.152 1.00 10.33 C ATOM 388 O ARG A 25 1.250 35.220 -2.642 1.00 33.52 O ATOM 389 CB ARG A 25 4.695 35.528 -3.175 1.00 33.31 C ATOM 390 CG ARG A 25 6.083 35.393 -2.571 1.00 60.51 C ATOM 391 CD ARG A 25 6.971 36.569 -2.947 1.00 33.25 C ATOM 392 NE ARG A 25 7.061 37.552 -1.870 1.00 70.22 N ATOM 393 CZ ARG A 25 7.715 38.703 -1.979 1.00 55.04 C ATOM 394 NH1 ARG A 25 8.331 39.014 -3.111 1.00 5.31 N ATOM 395 NH2 ARG A 25 7.751 39.546 -0.955 1.00 45.13 N ATOM 0 H ARG A 25 4.909 33.188 -2.428 1.00 12.53 H new ATOM 0 HA ARG A 25 3.443 35.373 -1.434 1.00 13.41 H new ATOM 0 HB2 ARG A 25 4.706 35.118 -4.185 1.00 33.31 H new ATOM 0 HB3 ARG A 25 4.448 36.586 -3.263 1.00 33.31 H new ATOM 0 HG2 ARG A 25 6.004 35.328 -1.486 1.00 60.51 H new ATOM 0 HG3 ARG A 25 6.541 34.465 -2.914 1.00 60.51 H new ATOM 0 HD2 ARG A 25 7.969 36.206 -3.191 1.00 33.25 H new ATOM 0 HD3 ARG A 25 6.578 37.048 -3.844 1.00 33.25 H new ATOM 0 HE ARG A 25 6.596 37.343 -0.986 1.00 70.22 H new ATOM 0 HH11 ARG A 25 8.303 38.369 -3.901 1.00 5.31 H new ATOM 0 HH12 ARG A 25 8.833 39.898 -3.192 1.00 5.31 H new ATOM 0 HH21 ARG A 25 7.276 39.310 -0.083 1.00 45.13 H new ATOM 0 HH22 ARG A 25 8.253 40.430 -1.039 1.00 45.13 H new TER 409 ARG A 25