USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 235 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 4 LYS NZ :NH3+ 162:sc= -0.0147 (180deg=-0.215) USER MOD Single : A 10 SER OG : rot 180:sc= 0.00425 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN :FLIP amide:sc= -1.44 F(o=-3.1!,f=-1.4) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 MET CE :methyl 155:sc= -0.186 (180deg=-0.998) USER MOD Single : A 30 HIS : no HD1:sc= -2.11! X(o=-2.1!,f=-1.6) USER MOD Single : A 32 LYS NZ :NH3+ -150:sc= -1.43 (180deg=-1.49) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 12 N CYS A 2 -8.704 2.245 5.097 1.00 0.00 N ATOM 13 CA CYS A 2 -7.719 2.084 4.036 1.00 0.00 C ATOM 14 C CYS A 2 -6.406 1.551 4.599 1.00 0.00 C ATOM 15 O CYS A 2 -6.213 1.506 5.813 1.00 0.00 O ATOM 16 CB CYS A 2 -7.466 3.426 3.346 1.00 0.00 C ATOM 17 SG CYS A 2 -6.702 4.572 4.521 1.00 0.00 S ATOM 0 HA CYS A 2 -8.111 1.370 3.312 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.816 3.286 2.482 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -8.404 3.839 2.975 1.00 0.00 H new ATOM 22 N ALA A 3 -5.505 1.148 3.708 1.00 0.00 N ATOM 23 CA ALA A 3 -4.214 0.624 4.131 1.00 0.00 C ATOM 24 C ALA A 3 -3.168 1.734 4.160 1.00 0.00 C ATOM 25 O ALA A 3 -2.835 2.314 3.128 1.00 0.00 O ATOM 26 CB ALA A 3 -3.759 -0.480 3.172 1.00 0.00 C ATOM 0 H ALA A 3 -5.644 1.174 2.698 1.00 0.00 H new ATOM 0 HA ALA A 3 -4.322 0.214 5.135 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -2.793 -0.867 3.495 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -4.492 -1.287 3.172 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -3.669 -0.073 2.165 1.00 0.00 H new ATOM 32 N LYS A 4 -2.651 2.021 5.352 1.00 0.00 N ATOM 33 CA LYS A 4 -1.637 3.061 5.508 1.00 0.00 C ATOM 34 C LYS A 4 -0.284 2.559 5.020 1.00 0.00 C ATOM 35 O LYS A 4 -0.200 1.514 4.387 1.00 0.00 O ATOM 36 CB LYS A 4 -1.522 3.465 6.981 1.00 0.00 C ATOM 37 CG LYS A 4 -1.258 4.968 7.093 1.00 0.00 C ATOM 38 CD LYS A 4 -2.586 5.722 7.051 1.00 0.00 C ATOM 39 CE LYS A 4 -2.328 7.188 6.705 1.00 0.00 C ATOM 40 NZ LYS A 4 -2.038 7.310 5.247 1.00 0.00 N ATOM 0 H LYS A 4 -2.915 1.552 6.218 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.936 3.925 4.914 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -2.440 3.208 7.510 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.714 2.909 7.457 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -0.732 5.188 8.022 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -0.615 5.297 6.277 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -3.248 5.273 6.310 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -3.089 5.648 8.015 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -3.196 7.793 6.966 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -1.488 7.568 7.287 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -2.163 8.299 4.950 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -1.058 7.014 5.062 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -2.690 6.703 4.711 1.00 0.00 H new ATOM 54 N GLU A 5 0.772 3.303 5.321 1.00 0.00 N ATOM 55 CA GLU A 5 2.115 2.913 4.908 1.00 0.00 C ATOM 56 C GLU A 5 2.540 1.605 5.567 1.00 0.00 C ATOM 57 O GLU A 5 2.469 1.458 6.787 1.00 0.00 O ATOM 58 CB GLU A 5 3.110 4.020 5.264 1.00 0.00 C ATOM 59 CG GLU A 5 4.525 3.593 4.864 1.00 0.00 C ATOM 60 CD GLU A 5 5.483 4.770 5.015 1.00 0.00 C ATOM 61 OE1 GLU A 5 5.015 5.850 5.332 1.00 0.00 O ATOM 62 OE2 GLU A 5 6.669 4.573 4.813 1.00 0.00 O ATOM 0 H GLU A 5 0.726 4.176 5.847 1.00 0.00 H new ATOM 0 HA GLU A 5 2.106 2.761 3.829 1.00 0.00 H new ATOM 0 HB2 GLU A 5 2.840 4.943 4.751 1.00 0.00 H new ATOM 0 HB3 GLU A 5 3.071 4.227 6.334 1.00 0.00 H new ATOM 0 HG2 GLU A 5 4.854 2.762 5.488 1.00 0.00 H new ATOM 0 HG3 GLU A 5 4.530 3.238 3.833 1.00 0.00 H new ATOM 69 N GLY A 6 2.989 0.659 4.745 1.00 0.00 N ATOM 70 CA GLY A 6 3.436 -0.637 5.242 1.00 0.00 C ATOM 71 C GLY A 6 2.252 -1.553 5.525 1.00 0.00 C ATOM 72 O GLY A 6 2.425 -2.669 6.013 1.00 0.00 O ATOM 0 H GLY A 6 3.052 0.767 3.733 1.00 0.00 H new ATOM 0 HA2 GLY A 6 4.094 -1.104 4.509 1.00 0.00 H new ATOM 0 HA3 GLY A 6 4.019 -0.500 6.152 1.00 0.00 H new ATOM 76 N GLU A 7 1.049 -1.073 5.223 1.00 0.00 N ATOM 77 CA GLU A 7 -0.150 -1.868 5.456 1.00 0.00 C ATOM 78 C GLU A 7 -0.445 -2.740 4.244 1.00 0.00 C ATOM 79 O GLU A 7 -0.073 -2.402 3.121 1.00 0.00 O ATOM 80 CB GLU A 7 -1.342 -0.959 5.752 1.00 0.00 C ATOM 81 CG GLU A 7 -1.029 -0.104 6.983 1.00 0.00 C ATOM 82 CD GLU A 7 -0.922 -0.992 8.218 1.00 0.00 C ATOM 83 OE1 GLU A 7 -1.414 -2.105 8.166 1.00 0.00 O ATOM 84 OE2 GLU A 7 -0.352 -0.541 9.198 1.00 0.00 O ATOM 0 H GLU A 7 0.880 -0.150 4.822 1.00 0.00 H new ATOM 0 HA GLU A 7 0.021 -2.511 6.320 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -1.549 -0.320 4.894 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -2.236 -1.557 5.928 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -0.095 0.438 6.832 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -1.811 0.642 7.127 1.00 0.00 H new ATOM 91 N VAL A 8 -1.103 -3.868 4.479 1.00 0.00 N ATOM 92 CA VAL A 8 -1.428 -4.787 3.397 1.00 0.00 C ATOM 93 C VAL A 8 -2.307 -4.109 2.353 1.00 0.00 C ATOM 94 O VAL A 8 -3.275 -3.430 2.698 1.00 0.00 O ATOM 95 CB VAL A 8 -2.149 -6.015 3.954 1.00 0.00 C ATOM 96 CG1 VAL A 8 -2.649 -6.882 2.799 1.00 0.00 C ATOM 97 CG2 VAL A 8 -1.184 -6.828 4.820 1.00 0.00 C ATOM 0 H VAL A 8 -1.420 -4.167 5.401 1.00 0.00 H new ATOM 0 HA VAL A 8 -0.497 -5.095 2.921 1.00 0.00 H new ATOM 0 HB VAL A 8 -2.996 -5.692 4.560 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -3.163 -7.757 3.197 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -3.339 -6.305 2.183 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -1.802 -7.203 2.192 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -1.700 -7.703 5.216 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -0.336 -7.149 4.216 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -0.829 -6.212 5.646 1.00 0.00 H new ATOM 107 N CYS A 9 -1.965 -4.293 1.074 1.00 0.00 N ATOM 108 CA CYS A 9 -2.743 -3.682 0.000 1.00 0.00 C ATOM 109 C CYS A 9 -3.002 -4.690 -1.116 1.00 0.00 C ATOM 110 O CYS A 9 -2.993 -5.903 -0.892 1.00 0.00 O ATOM 111 CB CYS A 9 -2.000 -2.464 -0.561 1.00 0.00 C ATOM 112 SG CYS A 9 -0.468 -2.998 -1.362 1.00 0.00 S ATOM 0 H CYS A 9 -1.169 -4.850 0.764 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.701 -3.360 0.409 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.632 -1.939 -1.277 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.776 -1.761 0.242 1.00 0.00 H new ATOM 117 N SER A 10 -3.243 -4.176 -2.316 1.00 0.00 N ATOM 118 CA SER A 10 -3.507 -5.031 -3.463 1.00 0.00 C ATOM 119 C SER A 10 -4.784 -5.835 -3.263 1.00 0.00 C ATOM 120 O SER A 10 -5.834 -5.277 -2.940 1.00 0.00 O ATOM 121 CB SER A 10 -2.331 -5.980 -3.678 1.00 0.00 C ATOM 122 OG SER A 10 -2.380 -6.506 -4.998 1.00 0.00 O ATOM 0 H SER A 10 -3.261 -3.176 -2.518 1.00 0.00 H new ATOM 0 HA SER A 10 -3.634 -4.397 -4.341 1.00 0.00 H new ATOM 0 HB2 SER A 10 -1.391 -5.452 -3.520 1.00 0.00 H new ATOM 0 HB3 SER A 10 -2.367 -6.791 -2.951 1.00 0.00 H new ATOM 0 HG SER A 10 -1.624 -7.114 -5.136 1.00 0.00 H new ATOM 128 N TRP A 11 -4.690 -7.143 -3.466 1.00 0.00 N ATOM 129 CA TRP A 11 -5.848 -8.010 -3.319 1.00 0.00 C ATOM 130 C TRP A 11 -6.452 -7.857 -1.933 1.00 0.00 C ATOM 131 O TRP A 11 -7.663 -7.982 -1.756 1.00 0.00 O ATOM 132 CB TRP A 11 -5.444 -9.471 -3.527 1.00 0.00 C ATOM 133 CG TRP A 11 -4.629 -9.936 -2.361 1.00 0.00 C ATOM 134 CD1 TRP A 11 -3.283 -9.836 -2.255 1.00 0.00 C ATOM 135 CD2 TRP A 11 -5.090 -10.570 -1.135 1.00 0.00 C ATOM 136 NE1 TRP A 11 -2.891 -10.368 -1.039 1.00 0.00 N ATOM 137 CE2 TRP A 11 -3.969 -10.834 -0.313 1.00 0.00 C ATOM 138 CE3 TRP A 11 -6.361 -10.938 -0.662 1.00 0.00 C ATOM 139 CZ2 TRP A 11 -4.106 -11.443 0.936 1.00 0.00 C ATOM 140 CZ3 TRP A 11 -6.504 -11.551 0.593 1.00 0.00 C ATOM 141 CH2 TRP A 11 -5.377 -11.802 1.391 1.00 0.00 C ATOM 0 H TRP A 11 -3.830 -7.622 -3.731 1.00 0.00 H new ATOM 0 HA TRP A 11 -6.585 -7.723 -4.069 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -6.333 -10.093 -3.634 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -4.871 -9.573 -4.448 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -2.624 -9.411 -2.997 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -1.924 -10.411 -0.718 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -7.234 -10.748 -1.268 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -3.236 -11.635 1.546 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -7.486 -11.831 0.946 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -5.492 -12.272 2.356 1.00 0.00 H new ATOM 152 N GLY A 12 -5.603 -7.586 -0.946 1.00 0.00 N ATOM 153 CA GLY A 12 -6.087 -7.421 0.416 1.00 0.00 C ATOM 154 C GLY A 12 -7.023 -6.223 0.524 1.00 0.00 C ATOM 155 O GLY A 12 -8.062 -6.293 1.187 1.00 0.00 O ATOM 0 H GLY A 12 -4.595 -7.478 -1.062 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -6.609 -8.324 0.732 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -5.242 -7.289 1.092 1.00 0.00 H new ATOM 159 N LYS A 13 -6.652 -5.123 -0.133 1.00 0.00 N ATOM 160 CA LYS A 13 -7.462 -3.906 -0.107 1.00 0.00 C ATOM 161 C LYS A 13 -6.825 -2.826 -0.978 1.00 0.00 C ATOM 162 O LYS A 13 -6.070 -3.127 -1.905 1.00 0.00 O ATOM 163 CB LYS A 13 -7.597 -3.380 1.333 1.00 0.00 C ATOM 164 CG LYS A 13 -8.989 -2.771 1.543 1.00 0.00 C ATOM 165 CD LYS A 13 -10.007 -3.873 1.864 1.00 0.00 C ATOM 166 CE LYS A 13 -11.367 -3.240 2.165 1.00 0.00 C ATOM 167 NZ LYS A 13 -12.360 -4.313 2.448 1.00 0.00 N ATOM 0 H LYS A 13 -5.799 -5.050 -0.687 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.451 -4.149 -0.496 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -7.436 -4.192 2.042 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.830 -2.630 1.528 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -8.958 -2.046 2.357 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -9.297 -2.231 0.647 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -10.092 -4.560 1.022 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -9.669 -4.457 2.720 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -11.287 -2.569 3.020 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -11.696 -2.639 1.318 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -13.285 -3.885 2.653 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -12.443 -4.936 1.620 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -12.046 -4.868 3.269 1.00 0.00 H new ATOM 181 N LYS A 14 -7.136 -1.569 -0.674 1.00 0.00 N ATOM 182 CA LYS A 14 -6.598 -0.441 -1.422 1.00 0.00 C ATOM 183 C LYS A 14 -5.829 0.483 -0.493 1.00 0.00 C ATOM 184 O LYS A 14 -6.311 0.848 0.580 1.00 0.00 O ATOM 185 CB LYS A 14 -7.746 0.326 -2.081 1.00 0.00 C ATOM 186 CG LYS A 14 -8.409 -0.559 -3.139 1.00 0.00 C ATOM 187 CD LYS A 14 -9.763 0.033 -3.555 1.00 0.00 C ATOM 188 CE LYS A 14 -9.562 1.371 -4.270 1.00 0.00 C ATOM 189 NZ LYS A 14 -10.867 1.834 -4.827 1.00 0.00 N ATOM 0 H LYS A 14 -7.761 -1.307 0.089 1.00 0.00 H new ATOM 0 HA LYS A 14 -5.919 -0.812 -2.190 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -8.478 0.623 -1.330 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -7.371 1.241 -2.540 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -7.759 -0.646 -4.010 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -8.550 -1.565 -2.745 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -10.285 -0.663 -4.212 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -10.391 0.174 -2.676 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -9.167 2.112 -3.575 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -8.830 1.262 -5.070 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -10.734 2.743 -5.314 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -11.226 1.129 -5.502 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -11.552 1.953 -4.054 1.00 0.00 H new ATOM 203 N CYS A 15 -4.629 0.855 -0.909 1.00 0.00 N ATOM 204 CA CYS A 15 -3.793 1.732 -0.110 1.00 0.00 C ATOM 205 C CYS A 15 -4.372 3.147 -0.122 1.00 0.00 C ATOM 206 O CYS A 15 -4.687 3.686 -1.183 1.00 0.00 O ATOM 207 CB CYS A 15 -2.380 1.742 -0.683 1.00 0.00 C ATOM 208 SG CYS A 15 -1.202 2.280 0.581 1.00 0.00 S ATOM 0 H CYS A 15 -4.214 0.563 -1.794 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.762 1.371 0.918 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.116 0.746 -1.037 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.333 2.409 -1.543 1.00 0.00 H new ATOM 213 N CYS A 16 -4.522 3.731 1.062 1.00 0.00 N ATOM 214 CA CYS A 16 -5.077 5.077 1.179 1.00 0.00 C ATOM 215 C CYS A 16 -4.558 5.973 0.063 1.00 0.00 C ATOM 216 O CYS A 16 -5.272 6.844 -0.431 1.00 0.00 O ATOM 217 CB CYS A 16 -4.704 5.671 2.535 1.00 0.00 C ATOM 218 SG CYS A 16 -6.208 6.183 3.403 1.00 0.00 S ATOM 0 H CYS A 16 -4.269 3.298 1.950 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.162 5.014 1.095 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.161 4.936 3.129 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.040 6.525 2.400 1.00 0.00 H new ATOM 223 N ASP A 17 -3.317 5.742 -0.336 1.00 0.00 N ATOM 224 CA ASP A 17 -2.711 6.528 -1.405 1.00 0.00 C ATOM 225 C ASP A 17 -1.910 5.628 -2.342 1.00 0.00 C ATOM 226 O ASP A 17 -0.792 5.228 -2.031 1.00 0.00 O ATOM 227 CB ASP A 17 -1.799 7.601 -0.807 1.00 0.00 C ATOM 228 CG ASP A 17 -2.631 8.734 -0.210 1.00 0.00 C ATOM 229 OD1 ASP A 17 -3.824 8.768 -0.465 1.00 0.00 O ATOM 230 OD2 ASP A 17 -2.061 9.548 0.498 1.00 0.00 O ATOM 0 H ASP A 17 -2.712 5.023 0.059 1.00 0.00 H new ATOM 0 HA ASP A 17 -3.504 7.008 -1.978 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -1.166 7.161 -0.036 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -1.136 7.995 -1.578 1.00 0.00 H new ATOM 235 N LEU A 18 -2.488 5.318 -3.494 1.00 0.00 N ATOM 236 CA LEU A 18 -1.817 4.467 -4.469 1.00 0.00 C ATOM 237 C LEU A 18 -0.874 5.292 -5.339 1.00 0.00 C ATOM 238 O LEU A 18 -0.060 4.744 -6.084 1.00 0.00 O ATOM 239 CB LEU A 18 -2.866 3.771 -5.345 1.00 0.00 C ATOM 240 CG LEU A 18 -3.610 2.711 -4.517 1.00 0.00 C ATOM 241 CD1 LEU A 18 -4.925 2.359 -5.210 1.00 0.00 C ATOM 242 CD2 LEU A 18 -2.768 1.431 -4.402 1.00 0.00 C ATOM 0 H LEU A 18 -3.414 5.640 -3.776 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.229 3.717 -3.940 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -3.572 4.504 -5.735 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -2.385 3.304 -6.204 1.00 0.00 H new ATOM 0 HG LEU A 18 -3.796 3.116 -3.522 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -5.455 1.607 -4.625 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -5.542 3.253 -5.296 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -4.718 1.965 -6.205 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -3.310 0.691 -3.813 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -2.575 1.032 -5.398 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.821 1.661 -3.914 1.00 0.00 H new ATOM 254 N ASP A 19 -0.989 6.613 -5.239 1.00 0.00 N ATOM 255 CA ASP A 19 -0.139 7.502 -6.023 1.00 0.00 C ATOM 256 C ASP A 19 1.176 7.777 -5.298 1.00 0.00 C ATOM 257 O ASP A 19 2.162 8.182 -5.917 1.00 0.00 O ATOM 258 CB ASP A 19 -0.865 8.823 -6.273 1.00 0.00 C ATOM 259 CG ASP A 19 -1.165 9.510 -4.946 1.00 0.00 C ATOM 260 OD1 ASP A 19 -0.792 8.964 -3.921 1.00 0.00 O ATOM 261 OD2 ASP A 19 -1.761 10.575 -4.974 1.00 0.00 O ATOM 0 H ASP A 19 -1.655 7.087 -4.629 1.00 0.00 H new ATOM 0 HA ASP A 19 0.081 7.015 -6.973 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -0.252 9.472 -6.898 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -1.792 8.641 -6.816 1.00 0.00 H new ATOM 266 N ASN A 20 1.183 7.555 -3.986 1.00 0.00 N ATOM 267 CA ASN A 20 2.381 7.783 -3.184 1.00 0.00 C ATOM 268 C ASN A 20 2.952 6.465 -2.682 1.00 0.00 C ATOM 269 O ASN A 20 4.103 6.407 -2.255 1.00 0.00 O ATOM 270 CB ASN A 20 2.051 8.682 -1.992 1.00 0.00 C ATOM 271 CG ASN A 20 1.591 10.044 -2.475 1.00 0.00 C ATOM 272 OD1 ASN A 20 0.342 10.376 -2.314 1.00 0.00 O flip ATOM 273 ND2 ASN A 20 2.377 10.816 -3.023 1.00 0.00 N flip ATOM 0 H ASN A 20 0.377 7.219 -3.458 1.00 0.00 H new ATOM 0 HA ASN A 20 3.125 8.272 -3.814 1.00 0.00 H new ATOM 0 HB2 ASN A 20 1.272 8.221 -1.384 1.00 0.00 H new ATOM 0 HB3 ASN A 20 2.929 8.791 -1.355 1.00 0.00 H new ATOM 0 HD21 ASN A 20 3.354 10.548 -3.145 1.00 0.00 H new ATOM 0 HD22 ASN A 20 2.052 11.724 -3.355 1.00 0.00 H new ATOM 280 N PHE A 21 2.141 5.413 -2.736 1.00 0.00 N ATOM 281 CA PHE A 21 2.577 4.102 -2.285 1.00 0.00 C ATOM 282 C PHE A 21 2.263 3.048 -3.339 1.00 0.00 C ATOM 283 O PHE A 21 1.311 3.196 -4.110 1.00 0.00 O ATOM 284 CB PHE A 21 1.883 3.745 -0.968 1.00 0.00 C ATOM 285 CG PHE A 21 2.234 4.777 0.078 1.00 0.00 C ATOM 286 CD1 PHE A 21 1.559 5.999 0.087 1.00 0.00 C ATOM 287 CD2 PHE A 21 3.210 4.514 1.053 1.00 0.00 C ATOM 288 CE1 PHE A 21 1.850 6.961 1.055 1.00 0.00 C ATOM 289 CE2 PHE A 21 3.503 5.481 2.023 1.00 0.00 C ATOM 290 CZ PHE A 21 2.823 6.703 2.025 1.00 0.00 C ATOM 0 H PHE A 21 1.184 5.445 -3.086 1.00 0.00 H new ATOM 0 HA PHE A 21 3.655 4.128 -2.126 1.00 0.00 H new ATOM 0 HB2 PHE A 21 0.803 3.709 -1.111 1.00 0.00 H new ATOM 0 HB3 PHE A 21 2.194 2.754 -0.637 1.00 0.00 H new ATOM 0 HD1 PHE A 21 0.806 6.201 -0.661 1.00 0.00 H new ATOM 0 HD2 PHE A 21 3.733 3.569 1.055 1.00 0.00 H new ATOM 0 HE1 PHE A 21 1.324 7.904 1.055 1.00 0.00 H new ATOM 0 HE2 PHE A 21 4.256 5.282 2.771 1.00 0.00 H new ATOM 0 HZ PHE A 21 3.049 7.446 2.775 1.00 0.00 H new ATOM 300 N TYR A 22 3.066 1.988 -3.374 1.00 0.00 N ATOM 301 CA TYR A 22 2.869 0.916 -4.342 1.00 0.00 C ATOM 302 C TYR A 22 2.731 -0.419 -3.627 1.00 0.00 C ATOM 303 O TYR A 22 3.104 -0.544 -2.458 1.00 0.00 O ATOM 304 CB TYR A 22 4.053 0.845 -5.297 1.00 0.00 C ATOM 305 CG TYR A 22 5.260 0.322 -4.585 1.00 0.00 C ATOM 306 CD1 TYR A 22 5.470 -1.055 -4.453 1.00 0.00 C ATOM 307 CD2 TYR A 22 6.212 1.220 -4.122 1.00 0.00 C ATOM 308 CE1 TYR A 22 6.630 -1.520 -3.860 1.00 0.00 C ATOM 309 CE2 TYR A 22 7.363 0.759 -3.518 1.00 0.00 C ATOM 310 CZ TYR A 22 7.585 -0.616 -3.386 1.00 0.00 C ATOM 311 OH TYR A 22 8.740 -1.073 -2.793 1.00 0.00 O ATOM 0 H TYR A 22 3.857 1.850 -2.745 1.00 0.00 H new ATOM 0 HA TYR A 22 1.959 1.125 -4.904 1.00 0.00 H new ATOM 0 HB2 TYR A 22 3.811 0.199 -6.141 1.00 0.00 H new ATOM 0 HB3 TYR A 22 4.262 1.835 -5.703 1.00 0.00 H new ATOM 0 HD1 TYR A 22 4.729 -1.753 -4.813 1.00 0.00 H new ATOM 0 HD2 TYR A 22 6.051 2.282 -4.235 1.00 0.00 H new ATOM 0 HE1 TYR A 22 6.798 -2.582 -3.763 1.00 0.00 H new ATOM 0 HE2 TYR A 22 8.095 1.461 -3.146 1.00 0.00 H new ATOM 0 HH TYR A 22 9.293 -0.310 -2.523 1.00 0.00 H new ATOM 321 N CYS A 23 2.201 -1.414 -4.340 1.00 0.00 N ATOM 322 CA CYS A 23 2.019 -2.739 -3.775 1.00 0.00 C ATOM 323 C CYS A 23 3.103 -3.709 -4.281 1.00 0.00 C ATOM 324 O CYS A 23 3.077 -4.112 -5.443 1.00 0.00 O ATOM 325 CB CYS A 23 0.645 -3.284 -4.149 1.00 0.00 C ATOM 326 SG CYS A 23 -0.636 -2.353 -3.269 1.00 0.00 S ATOM 0 H CYS A 23 1.893 -1.321 -5.308 1.00 0.00 H new ATOM 0 HA CYS A 23 2.100 -2.655 -2.691 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.492 -3.205 -5.225 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.580 -4.342 -3.894 1.00 0.00 H new ATOM 331 N PRO A 24 4.042 -4.095 -3.439 1.00 0.00 N ATOM 332 CA PRO A 24 5.136 -5.045 -3.817 1.00 0.00 C ATOM 333 C PRO A 24 4.595 -6.342 -4.399 1.00 0.00 C ATOM 334 O PRO A 24 3.491 -6.771 -4.066 1.00 0.00 O ATOM 335 CB PRO A 24 5.840 -5.337 -2.490 1.00 0.00 C ATOM 336 CG PRO A 24 5.544 -4.173 -1.621 1.00 0.00 C ATOM 337 CD PRO A 24 4.184 -3.652 -2.045 1.00 0.00 C ATOM 0 HA PRO A 24 5.786 -4.620 -4.582 1.00 0.00 H new ATOM 0 HB2 PRO A 24 5.472 -6.262 -2.046 1.00 0.00 H new ATOM 0 HB3 PRO A 24 6.914 -5.457 -2.633 1.00 0.00 H new ATOM 0 HG2 PRO A 24 5.537 -4.465 -0.571 1.00 0.00 H new ATOM 0 HG3 PRO A 24 6.306 -3.402 -1.732 1.00 0.00 H new ATOM 0 HD2 PRO A 24 3.390 -4.056 -1.417 1.00 0.00 H new ATOM 0 HD3 PRO A 24 4.132 -2.566 -1.966 1.00 0.00 H new ATOM 345 N MET A 25 5.382 -6.959 -5.268 1.00 0.00 N ATOM 346 CA MET A 25 4.974 -8.212 -5.896 1.00 0.00 C ATOM 347 C MET A 25 5.247 -9.383 -4.956 1.00 0.00 C ATOM 348 O MET A 25 6.329 -9.968 -4.972 1.00 0.00 O ATOM 349 CB MET A 25 5.741 -8.418 -7.207 1.00 0.00 C ATOM 350 CG MET A 25 5.182 -9.628 -7.960 1.00 0.00 C ATOM 351 SD MET A 25 3.485 -9.282 -8.502 1.00 0.00 S ATOM 352 CE MET A 25 3.869 -8.049 -9.773 1.00 0.00 C ATOM 0 H MET A 25 6.300 -6.618 -5.554 1.00 0.00 H new ATOM 0 HA MET A 25 3.906 -8.164 -6.109 1.00 0.00 H new ATOM 0 HB2 MET A 25 5.662 -7.525 -7.828 1.00 0.00 H new ATOM 0 HB3 MET A 25 6.800 -8.568 -6.998 1.00 0.00 H new ATOM 0 HG2 MET A 25 5.810 -9.854 -8.822 1.00 0.00 H new ATOM 0 HG3 MET A 25 5.196 -10.507 -7.316 1.00 0.00 H new ATOM 0 HE1 MET A 25 3.069 -8.028 -10.513 1.00 0.00 H new ATOM 0 HE2 MET A 25 3.962 -7.066 -9.310 1.00 0.00 H new ATOM 0 HE3 MET A 25 4.808 -8.310 -10.261 1.00 0.00 H new ATOM 362 N GLU A 26 4.256 -9.720 -4.136 1.00 0.00 N ATOM 363 CA GLU A 26 4.396 -10.819 -3.199 1.00 0.00 C ATOM 364 C GLU A 26 3.025 -11.317 -2.755 1.00 0.00 C ATOM 365 O GLU A 26 1.996 -10.818 -3.212 1.00 0.00 O ATOM 366 CB GLU A 26 5.202 -10.369 -1.978 1.00 0.00 C ATOM 367 CG GLU A 26 6.274 -11.412 -1.663 1.00 0.00 C ATOM 368 CD GLU A 26 7.366 -11.379 -2.727 1.00 0.00 C ATOM 369 OE1 GLU A 26 8.013 -10.352 -2.847 1.00 0.00 O ATOM 370 OE2 GLU A 26 7.535 -12.376 -3.405 1.00 0.00 O ATOM 0 H GLU A 26 3.353 -9.247 -4.105 1.00 0.00 H new ATOM 0 HA GLU A 26 4.923 -11.633 -3.697 1.00 0.00 H new ATOM 0 HB2 GLU A 26 5.666 -9.402 -2.171 1.00 0.00 H new ATOM 0 HB3 GLU A 26 4.542 -10.240 -1.120 1.00 0.00 H new ATOM 0 HG2 GLU A 26 6.706 -11.216 -0.682 1.00 0.00 H new ATOM 0 HG3 GLU A 26 5.826 -12.405 -1.622 1.00 0.00 H new ATOM 377 N PHE A 27 3.021 -12.302 -1.870 1.00 0.00 N ATOM 378 CA PHE A 27 1.774 -12.872 -1.370 1.00 0.00 C ATOM 379 C PHE A 27 0.939 -11.807 -0.664 1.00 0.00 C ATOM 380 O PHE A 27 -0.263 -11.692 -0.899 1.00 0.00 O ATOM 381 CB PHE A 27 2.072 -14.018 -0.400 1.00 0.00 C ATOM 382 CG PHE A 27 0.770 -14.621 0.073 1.00 0.00 C ATOM 383 CD1 PHE A 27 0.018 -15.418 -0.800 1.00 0.00 C ATOM 384 CD2 PHE A 27 0.316 -14.394 1.377 1.00 0.00 C ATOM 385 CE1 PHE A 27 -1.188 -15.983 -0.370 1.00 0.00 C ATOM 386 CE2 PHE A 27 -0.891 -14.960 1.809 1.00 0.00 C ATOM 387 CZ PHE A 27 -1.642 -15.755 0.933 1.00 0.00 C ATOM 0 H PHE A 27 3.865 -12.724 -1.482 1.00 0.00 H new ATOM 0 HA PHE A 27 1.208 -13.255 -2.219 1.00 0.00 H new ATOM 0 HB2 PHE A 27 2.681 -14.777 -0.891 1.00 0.00 H new ATOM 0 HB3 PHE A 27 2.646 -13.650 0.450 1.00 0.00 H new ATOM 0 HD1 PHE A 27 0.369 -15.597 -1.806 1.00 0.00 H new ATOM 0 HD2 PHE A 27 0.897 -13.782 2.051 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -1.768 -16.595 -1.045 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -1.242 -14.784 2.815 1.00 0.00 H new ATOM 0 HZ PHE A 27 -2.572 -16.192 1.264 1.00 0.00 H new ATOM 397 N ILE A 28 1.589 -11.032 0.204 1.00 0.00 N ATOM 398 CA ILE A 28 0.909 -9.979 0.950 1.00 0.00 C ATOM 399 C ILE A 28 1.621 -8.638 0.773 1.00 0.00 C ATOM 400 O ILE A 28 2.381 -8.210 1.641 1.00 0.00 O ATOM 401 CB ILE A 28 0.863 -10.344 2.436 1.00 0.00 C ATOM 402 CG1 ILE A 28 2.212 -10.931 2.861 1.00 0.00 C ATOM 403 CG2 ILE A 28 -0.251 -11.368 2.675 1.00 0.00 C ATOM 404 CD1 ILE A 28 2.261 -11.044 4.386 1.00 0.00 C ATOM 0 H ILE A 28 2.585 -11.115 0.406 1.00 0.00 H new ATOM 0 HA ILE A 28 -0.106 -9.886 0.564 1.00 0.00 H new ATOM 0 HB ILE A 28 0.661 -9.450 3.026 1.00 0.00 H new ATOM 0 HG12 ILE A 28 2.353 -11.912 2.408 1.00 0.00 H new ATOM 0 HG13 ILE A 28 3.025 -10.297 2.506 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -0.285 -11.629 3.733 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -1.208 -10.941 2.376 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -0.054 -12.264 2.087 1.00 0.00 H new ATOM 0 HD11 ILE A 28 3.221 -11.462 4.689 1.00 0.00 H new ATOM 0 HD12 ILE A 28 2.140 -10.055 4.828 1.00 0.00 H new ATOM 0 HD13 ILE A 28 1.457 -11.696 4.729 1.00 0.00 H new ATOM 416 N PRO A 29 1.385 -7.975 -0.329 1.00 0.00 N ATOM 417 CA PRO A 29 2.014 -6.652 -0.629 1.00 0.00 C ATOM 418 C PRO A 29 1.738 -5.632 0.455 1.00 0.00 C ATOM 419 O PRO A 29 0.654 -5.619 1.029 1.00 0.00 O ATOM 420 CB PRO A 29 1.322 -6.202 -1.915 1.00 0.00 C ATOM 421 CG PRO A 29 0.843 -7.455 -2.556 1.00 0.00 C ATOM 422 CD PRO A 29 0.493 -8.405 -1.416 1.00 0.00 C ATOM 0 HA PRO A 29 3.098 -6.738 -0.706 1.00 0.00 H new ATOM 0 HB2 PRO A 29 0.493 -5.527 -1.701 1.00 0.00 H new ATOM 0 HB3 PRO A 29 2.011 -5.665 -2.566 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -0.027 -7.264 -3.185 1.00 0.00 H new ATOM 0 HG3 PRO A 29 1.613 -7.883 -3.198 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -0.556 -8.322 -1.132 1.00 0.00 H new ATOM 0 HD3 PRO A 29 0.668 -9.445 -1.692 1.00 0.00 H new ATOM 430 N HIS A 30 2.709 -4.763 0.709 1.00 0.00 N ATOM 431 CA HIS A 30 2.537 -3.724 1.718 1.00 0.00 C ATOM 432 C HIS A 30 2.762 -2.350 1.101 1.00 0.00 C ATOM 433 O HIS A 30 3.536 -2.202 0.167 1.00 0.00 O ATOM 434 CB HIS A 30 3.516 -3.934 2.868 1.00 0.00 C ATOM 435 CG HIS A 30 3.209 -5.234 3.548 1.00 0.00 C ATOM 436 ND1 HIS A 30 3.836 -6.422 3.204 1.00 0.00 N ATOM 437 CD2 HIS A 30 2.332 -5.547 4.552 1.00 0.00 C ATOM 438 CE1 HIS A 30 3.331 -7.387 3.992 1.00 0.00 C ATOM 439 NE2 HIS A 30 2.409 -6.909 4.833 1.00 0.00 N ATOM 0 H HIS A 30 3.613 -4.756 0.237 1.00 0.00 H new ATOM 0 HA HIS A 30 1.519 -3.782 2.103 1.00 0.00 H new ATOM 0 HB2 HIS A 30 4.540 -3.939 2.493 1.00 0.00 H new ATOM 0 HB3 HIS A 30 3.441 -3.112 3.579 1.00 0.00 H new ATOM 0 HD2 HIS A 30 1.680 -4.845 5.050 1.00 0.00 H new ATOM 0 HE1 HIS A 30 3.634 -8.423 3.950 1.00 0.00 H new ATOM 0 HE2 HIS A 30 1.877 -7.429 5.530 1.00 0.00 H new ATOM 447 N CYS A 31 2.069 -1.348 1.625 1.00 0.00 N ATOM 448 CA CYS A 31 2.207 0.010 1.102 1.00 0.00 C ATOM 449 C CYS A 31 3.621 0.533 1.324 1.00 0.00 C ATOM 450 O CYS A 31 4.081 0.635 2.462 1.00 0.00 O ATOM 451 CB CYS A 31 1.229 0.937 1.815 1.00 0.00 C ATOM 452 SG CYS A 31 -0.469 0.543 1.320 1.00 0.00 S ATOM 0 H CYS A 31 1.414 -1.444 2.401 1.00 0.00 H new ATOM 0 HA CYS A 31 1.996 -0.014 0.033 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.336 0.831 2.895 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.456 1.975 1.572 1.00 0.00 H new ATOM 457 N LYS A 32 4.300 0.873 0.230 1.00 0.00 N ATOM 458 CA LYS A 32 5.664 1.401 0.314 1.00 0.00 C ATOM 459 C LYS A 32 5.790 2.719 -0.435 1.00 0.00 C ATOM 460 O LYS A 32 5.394 2.818 -1.592 1.00 0.00 O ATOM 461 CB LYS A 32 6.638 0.406 -0.294 1.00 0.00 C ATOM 462 CG LYS A 32 6.653 -0.907 0.484 1.00 0.00 C ATOM 463 CD LYS A 32 7.083 -0.646 1.933 1.00 0.00 C ATOM 464 CE LYS A 32 7.712 -1.909 2.522 1.00 0.00 C ATOM 465 NZ LYS A 32 6.702 -3.002 2.545 1.00 0.00 N ATOM 0 H LYS A 32 3.933 0.794 -0.719 1.00 0.00 H new ATOM 0 HA LYS A 32 5.894 1.566 1.367 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.363 0.213 -1.331 1.00 0.00 H new ATOM 0 HB3 LYS A 32 7.640 0.836 -0.305 1.00 0.00 H new ATOM 0 HG2 LYS A 32 5.663 -1.363 0.465 1.00 0.00 H new ATOM 0 HG3 LYS A 32 7.338 -1.612 0.013 1.00 0.00 H new ATOM 0 HD2 LYS A 32 7.797 0.177 1.968 1.00 0.00 H new ATOM 0 HD3 LYS A 32 6.221 -0.346 2.529 1.00 0.00 H new ATOM 0 HE2 LYS A 32 8.575 -2.209 1.928 1.00 0.00 H new ATOM 0 HE3 LYS A 32 8.073 -1.712 3.531 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 6.900 -3.641 3.341 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 5.752 -2.594 2.656 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 6.747 -3.535 1.653 1.00 0.00 H new ATOM 479 N LYS A 33 6.349 3.722 0.235 1.00 0.00 N ATOM 480 CA LYS A 33 6.522 5.043 -0.366 1.00 0.00 C ATOM 481 C LYS A 33 7.552 5.021 -1.493 1.00 0.00 C ATOM 482 O LYS A 33 8.621 4.426 -1.369 1.00 0.00 O ATOM 483 CB LYS A 33 6.947 6.042 0.707 1.00 0.00 C ATOM 484 CG LYS A 33 6.808 7.468 0.166 1.00 0.00 C ATOM 485 CD LYS A 33 7.005 8.476 1.302 1.00 0.00 C ATOM 486 CE LYS A 33 5.679 8.695 2.042 1.00 0.00 C ATOM 487 NZ LYS A 33 5.874 9.724 3.106 1.00 0.00 N ATOM 0 H LYS A 33 6.690 3.647 1.193 1.00 0.00 H new ATOM 0 HA LYS A 33 5.567 5.345 -0.796 1.00 0.00 H new ATOM 0 HB2 LYS A 33 6.331 5.919 1.598 1.00 0.00 H new ATOM 0 HB3 LYS A 33 7.979 5.854 1.005 1.00 0.00 H new ATOM 0 HG2 LYS A 33 7.544 7.642 -0.619 1.00 0.00 H new ATOM 0 HG3 LYS A 33 5.824 7.602 -0.284 1.00 0.00 H new ATOM 0 HD2 LYS A 33 7.763 8.112 1.996 1.00 0.00 H new ATOM 0 HD3 LYS A 33 7.368 9.422 0.901 1.00 0.00 H new ATOM 0 HE2 LYS A 33 4.908 9.019 1.343 1.00 0.00 H new ATOM 0 HE3 LYS A 33 5.336 7.759 2.483 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 4.977 9.876 3.611 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 6.598 9.397 3.777 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 6.183 10.617 2.672 1.00 0.00 H new