USER MOD reduce.3.24.130724 H: found=0, std=0, add=191, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 191 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 CYS N :NH3+ 155:sc= 0.146 (180deg=0.0434) USER MOD Single : A 2 SER OG : rot 180:sc= -0.0216 USER MOD Single : A 3 TYR OH : rot 56:sc= 0.929 USER MOD Single : A 4 THR OG1 : rot 180:sc=-0.00132 USER MOD Single : A 8 GLN :FLIP amide:sc= -0.0614 F(o=-0.75,f=-0.061) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 178:sc= 1.3 USER MOD Single : A 19 LYS NZ :NH3+ -173:sc= 1.31 (180deg=0.995) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 MET CE :methyl 163:sc= -0.0478 (180deg=-0.416) USER MOD Single : A 22 LYS NZ :NH3+ -163:sc= -0.0609 (180deg=-0.347) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -5.318 -5.669 5.243 1.00 0.00 N ATOM 2 CA CYS A 1 -4.081 -4.913 5.119 1.00 0.00 C ATOM 3 C CYS A 1 -4.365 -3.564 4.494 1.00 0.00 C ATOM 4 O CYS A 1 -4.812 -3.467 3.336 1.00 0.00 O ATOM 5 CB CYS A 1 -3.032 -5.708 4.322 1.00 0.00 C ATOM 6 SG CYS A 1 -2.592 -7.307 5.116 1.00 0.00 S ATOM 0 H1 CYS A 1 -5.103 -6.686 5.259 1.00 0.00 H new ATOM 0 H2 CYS A 1 -5.800 -5.403 6.125 1.00 0.00 H new ATOM 0 H3 CYS A 1 -5.936 -5.458 4.434 1.00 0.00 H new ATOM 0 HA CYS A 1 -3.663 -4.743 6.111 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -3.413 -5.899 3.319 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -2.132 -5.103 4.211 1.00 0.00 H new ATOM 13 N SER A 2 -4.143 -2.536 5.263 1.00 0.00 N ATOM 14 CA SER A 2 -4.426 -1.206 4.861 1.00 0.00 C ATOM 15 C SER A 2 -3.148 -0.514 4.401 1.00 0.00 C ATOM 16 O SER A 2 -2.033 -1.032 4.564 1.00 0.00 O ATOM 17 CB SER A 2 -5.068 -0.454 6.042 1.00 0.00 C ATOM 18 OG SER A 2 -5.556 0.838 5.682 1.00 0.00 O ATOM 0 H SER A 2 -3.753 -2.610 6.202 1.00 0.00 H new ATOM 0 HA SER A 2 -5.122 -1.211 4.022 1.00 0.00 H new ATOM 0 HB2 SER A 2 -5.890 -1.049 6.440 1.00 0.00 H new ATOM 0 HB3 SER A 2 -4.334 -0.349 6.841 1.00 0.00 H new ATOM 0 HG SER A 2 -5.953 1.268 6.468 1.00 0.00 H new ATOM 24 N TYR A 3 -3.331 0.622 3.829 1.00 0.00 N ATOM 25 CA TYR A 3 -2.301 1.456 3.322 1.00 0.00 C ATOM 26 C TYR A 3 -2.784 2.884 3.508 1.00 0.00 C ATOM 27 O TYR A 3 -3.972 3.107 3.738 1.00 0.00 O ATOM 28 CB TYR A 3 -2.066 1.113 1.828 1.00 0.00 C ATOM 29 CG TYR A 3 -1.105 2.021 1.091 1.00 0.00 C ATOM 30 CD1 TYR A 3 -1.538 2.791 0.018 1.00 0.00 C ATOM 31 CD2 TYR A 3 0.222 2.119 1.468 1.00 0.00 C ATOM 32 CE1 TYR A 3 -0.678 3.623 -0.652 1.00 0.00 C ATOM 33 CE2 TYR A 3 1.090 2.954 0.801 1.00 0.00 C ATOM 34 CZ TYR A 3 0.634 3.702 -0.258 1.00 0.00 C ATOM 35 OH TYR A 3 1.493 4.523 -0.924 1.00 0.00 O ATOM 0 H TYR A 3 -4.261 1.018 3.694 1.00 0.00 H new ATOM 0 HA TYR A 3 -1.351 1.316 3.837 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -1.694 0.091 1.763 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -3.026 1.136 1.313 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -2.570 2.733 -0.294 1.00 0.00 H new ATOM 0 HD2 TYR A 3 0.583 1.531 2.299 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -1.031 4.213 -1.485 1.00 0.00 H new ATOM 0 HE2 TYR A 3 2.123 3.021 1.108 1.00 0.00 H new ATOM 0 HH TYR A 3 1.140 5.437 -0.922 1.00 0.00 H new ATOM 45 N THR A 4 -1.916 3.826 3.497 1.00 0.00 N ATOM 46 CA THR A 4 -2.310 5.196 3.614 1.00 0.00 C ATOM 47 C THR A 4 -1.478 6.042 2.666 1.00 0.00 C ATOM 48 O THR A 4 -0.247 6.030 2.717 1.00 0.00 O ATOM 49 CB THR A 4 -2.164 5.695 5.070 1.00 0.00 C ATOM 50 OG1 THR A 4 -2.859 4.775 5.948 1.00 0.00 O ATOM 51 CG2 THR A 4 -2.772 7.084 5.234 1.00 0.00 C ATOM 0 H THR A 4 -0.911 3.679 3.407 1.00 0.00 H new ATOM 0 HA THR A 4 -3.362 5.285 3.344 1.00 0.00 H new ATOM 0 HB THR A 4 -1.104 5.746 5.319 1.00 0.00 H new ATOM 0 HG1 THR A 4 -2.773 5.080 6.875 1.00 0.00 H new ATOM 0 HG21 THR A 4 -2.656 7.412 6.267 1.00 0.00 H new ATOM 0 HG22 THR A 4 -2.263 7.784 4.572 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.832 7.050 4.981 1.00 0.00 H new ATOM 59 N CYS A 5 -2.141 6.723 1.791 1.00 0.00 N ATOM 60 CA CYS A 5 -1.488 7.564 0.847 1.00 0.00 C ATOM 61 C CYS A 5 -1.851 8.993 1.187 1.00 0.00 C ATOM 62 O CYS A 5 -2.982 9.417 0.951 1.00 0.00 O ATOM 63 CB CYS A 5 -1.927 7.208 -0.574 1.00 0.00 C ATOM 64 SG CYS A 5 -0.940 8.000 -1.872 1.00 0.00 S ATOM 0 H CYS A 5 -3.158 6.711 1.711 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.407 7.432 0.892 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.873 6.127 -0.700 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -2.972 7.492 -0.702 1.00 0.00 H new ATOM 83 N PRO A 7 -3.428 11.730 3.147 1.00 0.00 N ATOM 84 CA PRO A 7 -4.546 11.699 4.089 1.00 0.00 C ATOM 85 C PRO A 7 -5.579 10.617 3.717 1.00 0.00 C ATOM 86 O PRO A 7 -6.630 10.493 4.350 1.00 0.00 O ATOM 87 CB PRO A 7 -5.154 13.077 3.883 1.00 0.00 C ATOM 88 CG PRO A 7 -4.987 13.329 2.417 1.00 0.00 C ATOM 89 CD PRO A 7 -3.698 12.652 2.016 1.00 0.00 C ATOM 0 HA PRO A 7 -4.240 11.473 5.111 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -6.204 13.098 4.175 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -4.642 13.833 4.479 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -5.829 12.926 1.855 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -4.946 14.398 2.208 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -3.803 12.113 1.074 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -2.890 13.372 1.883 1.00 0.00 H new ATOM 97 N GLN A 8 -5.269 9.850 2.695 1.00 0.00 N ATOM 98 CA GLN A 8 -6.188 8.880 2.158 1.00 0.00 C ATOM 99 C GLN A 8 -5.883 7.485 2.648 1.00 0.00 C ATOM 100 O GLN A 8 -4.827 6.920 2.330 1.00 0.00 O ATOM 101 CB GLN A 8 -6.139 8.915 0.629 1.00 0.00 C ATOM 102 CG GLN A 8 -6.487 10.270 0.045 1.00 0.00 C ATOM 103 CD GLN A 8 -7.894 10.733 0.390 1.00 0.00 C ATOM 104 OE1 GLN A 8 -8.825 9.825 0.481 1.00 0.00 O flip ATOM 105 NE2 GLN A 8 -8.143 11.923 0.534 1.00 0.00 N flip ATOM 0 H GLN A 8 -4.370 9.884 2.214 1.00 0.00 H new ATOM 0 HA GLN A 8 -7.188 9.141 2.504 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -5.140 8.631 0.299 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -6.829 8.170 0.234 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -5.771 11.008 0.406 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -6.382 10.228 -1.039 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -7.396 12.613 0.458 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -9.098 12.224 0.730 1.00 0.00 H new ATOM 114 N THR A 9 -6.773 6.943 3.426 1.00 0.00 N ATOM 115 CA THR A 9 -6.651 5.592 3.881 1.00 0.00 C ATOM 116 C THR A 9 -7.057 4.676 2.724 1.00 0.00 C ATOM 117 O THR A 9 -8.054 4.919 2.039 1.00 0.00 O ATOM 118 CB THR A 9 -7.530 5.352 5.121 1.00 0.00 C ATOM 119 OG1 THR A 9 -7.281 6.411 6.072 1.00 0.00 O ATOM 120 CG2 THR A 9 -7.169 4.026 5.776 1.00 0.00 C ATOM 0 H THR A 9 -7.605 7.427 3.763 1.00 0.00 H new ATOM 0 HA THR A 9 -5.624 5.381 4.180 1.00 0.00 H new ATOM 0 HB THR A 9 -8.577 5.333 4.819 1.00 0.00 H new ATOM 0 HG1 THR A 9 -7.836 6.273 6.868 1.00 0.00 H new ATOM 0 HG21 THR A 9 -7.799 3.869 6.652 1.00 0.00 H new ATOM 0 HG22 THR A 9 -7.327 3.214 5.066 1.00 0.00 H new ATOM 0 HG23 THR A 9 -6.122 4.043 6.080 1.00 0.00 H new ATOM 128 N TYR A 10 -6.284 3.674 2.487 1.00 0.00 N ATOM 129 CA TYR A 10 -6.443 2.857 1.338 1.00 0.00 C ATOM 130 C TYR A 10 -6.474 1.401 1.758 1.00 0.00 C ATOM 131 O TYR A 10 -5.817 1.018 2.719 1.00 0.00 O ATOM 132 CB TYR A 10 -5.236 3.132 0.437 1.00 0.00 C ATOM 133 CG TYR A 10 -5.314 2.601 -0.963 1.00 0.00 C ATOM 134 CD1 TYR A 10 -5.994 3.310 -1.926 1.00 0.00 C ATOM 135 CD2 TYR A 10 -4.678 1.423 -1.335 1.00 0.00 C ATOM 136 CE1 TYR A 10 -6.050 2.873 -3.224 1.00 0.00 C ATOM 137 CE2 TYR A 10 -4.733 0.968 -2.636 1.00 0.00 C ATOM 138 CZ TYR A 10 -5.420 1.701 -3.579 1.00 0.00 C ATOM 139 OH TYR A 10 -5.462 1.278 -4.882 1.00 0.00 O ATOM 0 H TYR A 10 -5.513 3.396 3.095 1.00 0.00 H new ATOM 0 HA TYR A 10 -7.372 3.074 0.811 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -5.087 4.211 0.385 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -4.351 2.710 0.913 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -6.493 4.228 -1.654 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -4.133 0.856 -0.595 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -6.586 3.446 -3.966 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -4.243 0.046 -2.913 1.00 0.00 H new ATOM 0 HH TYR A 10 -4.969 0.435 -4.968 1.00 0.00 H new ATOM 149 N THR A 11 -7.239 0.617 1.081 1.00 0.00 N ATOM 150 CA THR A 11 -7.274 -0.785 1.340 1.00 0.00 C ATOM 151 C THR A 11 -6.505 -1.456 0.236 1.00 0.00 C ATOM 152 O THR A 11 -6.904 -1.392 -0.931 1.00 0.00 O ATOM 153 CB THR A 11 -8.720 -1.305 1.380 1.00 0.00 C ATOM 154 OG1 THR A 11 -9.493 -0.488 2.295 1.00 0.00 O ATOM 155 CG2 THR A 11 -8.761 -2.758 1.848 1.00 0.00 C ATOM 0 H THR A 11 -7.859 0.927 0.332 1.00 0.00 H new ATOM 0 HA THR A 11 -6.832 -1.002 2.312 1.00 0.00 H new ATOM 0 HB THR A 11 -9.140 -1.250 0.375 1.00 0.00 H new ATOM 0 HG1 THR A 11 -10.417 -0.814 2.324 1.00 0.00 H new ATOM 0 HG21 THR A 11 -9.794 -3.105 1.869 1.00 0.00 H new ATOM 0 HG22 THR A 11 -8.184 -3.378 1.162 1.00 0.00 H new ATOM 0 HG23 THR A 11 -8.334 -2.830 2.848 1.00 0.00 H new ATOM 163 N PHE A 12 -5.399 -2.045 0.572 1.00 0.00 N ATOM 164 CA PHE A 12 -4.566 -2.619 -0.430 1.00 0.00 C ATOM 165 C PHE A 12 -5.070 -4.026 -0.724 1.00 0.00 C ATOM 166 O PHE A 12 -5.142 -4.860 0.184 1.00 0.00 O ATOM 167 CB PHE A 12 -3.114 -2.634 0.019 1.00 0.00 C ATOM 168 CG PHE A 12 -2.148 -2.552 -1.122 1.00 0.00 C ATOM 169 CD1 PHE A 12 -1.740 -3.681 -1.791 1.00 0.00 C ATOM 170 CD2 PHE A 12 -1.661 -1.324 -1.528 1.00 0.00 C ATOM 171 CE1 PHE A 12 -0.858 -3.598 -2.851 1.00 0.00 C ATOM 172 CE2 PHE A 12 -0.777 -1.227 -2.583 1.00 0.00 C ATOM 173 CZ PHE A 12 -0.374 -2.369 -3.249 1.00 0.00 C ATOM 0 H PHE A 12 -5.056 -2.139 1.528 1.00 0.00 H new ATOM 0 HA PHE A 12 -4.610 -2.020 -1.340 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -2.940 -1.798 0.696 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -2.924 -3.546 0.584 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -2.114 -4.646 -1.484 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -1.976 -0.429 -1.013 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -0.548 -4.494 -3.368 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -0.401 -0.261 -2.887 1.00 0.00 H new ATOM 0 HZ PHE A 12 0.316 -2.300 -4.077 1.00 0.00 H new ATOM 183 N PRO A 13 -5.444 -4.294 -1.983 1.00 0.00 N ATOM 184 CA PRO A 13 -6.044 -5.570 -2.388 1.00 0.00 C ATOM 185 C PRO A 13 -5.129 -6.761 -2.126 1.00 0.00 C ATOM 186 O PRO A 13 -5.545 -7.757 -1.535 1.00 0.00 O ATOM 187 CB PRO A 13 -6.290 -5.403 -3.898 1.00 0.00 C ATOM 188 CG PRO A 13 -5.424 -4.265 -4.312 1.00 0.00 C ATOM 189 CD PRO A 13 -5.306 -3.371 -3.118 1.00 0.00 C ATOM 0 HA PRO A 13 -6.950 -5.780 -1.819 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -6.032 -6.312 -4.442 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -7.340 -5.195 -4.105 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -4.444 -4.619 -4.631 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -5.861 -3.731 -5.156 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -4.348 -2.852 -3.099 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -6.083 -2.607 -3.111 1.00 0.00 H new ATOM 197 N THR A 14 -3.904 -6.649 -2.540 1.00 0.00 N ATOM 198 CA THR A 14 -2.954 -7.690 -2.376 1.00 0.00 C ATOM 199 C THR A 14 -2.013 -7.402 -1.208 1.00 0.00 C ATOM 200 O THR A 14 -1.074 -6.625 -1.332 1.00 0.00 O ATOM 201 CB THR A 14 -2.175 -7.868 -3.681 1.00 0.00 C ATOM 202 OG1 THR A 14 -1.913 -6.565 -4.253 1.00 0.00 O ATOM 203 CG2 THR A 14 -2.964 -8.711 -4.664 1.00 0.00 C ATOM 0 H THR A 14 -3.538 -5.819 -3.006 1.00 0.00 H new ATOM 0 HA THR A 14 -3.478 -8.617 -2.142 1.00 0.00 H new ATOM 0 HB THR A 14 -1.235 -8.379 -3.470 1.00 0.00 H new ATOM 0 HG1 THR A 14 -1.388 -6.668 -5.074 1.00 0.00 H new ATOM 0 HG21 THR A 14 -2.393 -8.826 -5.585 1.00 0.00 H new ATOM 0 HG22 THR A 14 -3.154 -9.693 -4.230 1.00 0.00 H new ATOM 0 HG23 THR A 14 -3.913 -8.221 -4.884 1.00 0.00 H new ATOM 211 N CYS A 15 -2.270 -8.017 -0.073 1.00 0.00 N ATOM 212 CA CYS A 15 -1.467 -7.784 1.120 1.00 0.00 C ATOM 213 C CYS A 15 -0.025 -8.263 0.929 1.00 0.00 C ATOM 214 O CYS A 15 0.914 -7.686 1.489 1.00 0.00 O ATOM 215 CB CYS A 15 -2.098 -8.439 2.345 1.00 0.00 C ATOM 216 SG CYS A 15 -1.198 -8.147 3.904 1.00 0.00 S ATOM 0 H CYS A 15 -3.030 -8.685 0.054 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.439 -6.707 1.288 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.118 -8.070 2.454 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.164 -9.513 2.174 1.00 0.00 H new ATOM 221 N GLU A 16 0.164 -9.274 0.095 1.00 0.00 N ATOM 222 CA GLU A 16 1.489 -9.777 -0.158 1.00 0.00 C ATOM 223 C GLU A 16 2.297 -8.765 -0.951 1.00 0.00 C ATOM 224 O GLU A 16 3.500 -8.617 -0.742 1.00 0.00 O ATOM 225 CB GLU A 16 1.458 -11.129 -0.855 1.00 0.00 C ATOM 226 CG GLU A 16 0.717 -12.203 -0.069 1.00 0.00 C ATOM 227 CD GLU A 16 1.219 -12.336 1.345 1.00 0.00 C ATOM 228 OE1 GLU A 16 0.497 -11.960 2.287 1.00 0.00 O ATOM 229 OE2 GLU A 16 2.367 -12.783 1.549 1.00 0.00 O ATOM 0 H GLU A 16 -0.581 -9.753 -0.410 1.00 0.00 H new ATOM 0 HA GLU A 16 1.978 -9.929 0.804 1.00 0.00 H new ATOM 0 HB2 GLU A 16 0.987 -11.015 -1.831 1.00 0.00 H new ATOM 0 HB3 GLU A 16 2.481 -11.461 -1.032 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -0.347 -11.967 -0.052 1.00 0.00 H new ATOM 0 HG3 GLU A 16 0.823 -13.160 -0.580 1.00 0.00 H new ATOM 236 N GLU A 17 1.619 -8.025 -1.811 1.00 0.00 N ATOM 237 CA GLU A 17 2.270 -6.992 -2.584 1.00 0.00 C ATOM 238 C GLU A 17 2.382 -5.720 -1.761 1.00 0.00 C ATOM 239 O GLU A 17 3.262 -4.919 -1.984 1.00 0.00 O ATOM 240 CB GLU A 17 1.551 -6.714 -3.898 1.00 0.00 C ATOM 241 CG GLU A 17 1.430 -7.923 -4.804 1.00 0.00 C ATOM 242 CD GLU A 17 0.887 -7.569 -6.161 1.00 0.00 C ATOM 243 OE1 GLU A 17 -0.208 -6.981 -6.249 1.00 0.00 O ATOM 244 OE2 GLU A 17 1.546 -7.897 -7.181 1.00 0.00 O ATOM 0 H GLU A 17 0.619 -8.123 -1.989 1.00 0.00 H new ATOM 0 HA GLU A 17 3.268 -7.351 -2.836 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.553 -6.335 -3.680 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.082 -5.925 -4.431 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.409 -8.388 -4.917 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.779 -8.661 -4.336 1.00 0.00 H new ATOM 251 N ALA A 18 1.497 -5.558 -0.786 1.00 0.00 N ATOM 252 CA ALA A 18 1.534 -4.406 0.130 1.00 0.00 C ATOM 253 C ALA A 18 2.813 -4.436 0.961 1.00 0.00 C ATOM 254 O ALA A 18 3.343 -3.403 1.361 1.00 0.00 O ATOM 255 CB ALA A 18 0.317 -4.409 1.044 1.00 0.00 C ATOM 0 H ALA A 18 0.736 -6.211 -0.602 1.00 0.00 H new ATOM 0 HA ALA A 18 1.518 -3.492 -0.464 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.363 -3.550 1.713 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -0.590 -4.352 0.442 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.306 -5.327 1.632 1.00 0.00 H new ATOM 261 N LYS A 19 3.308 -5.636 1.186 1.00 0.00 N ATOM 262 CA LYS A 19 4.544 -5.843 1.921 1.00 0.00 C ATOM 263 C LYS A 19 5.760 -5.618 1.026 1.00 0.00 C ATOM 264 O LYS A 19 6.900 -5.627 1.490 1.00 0.00 O ATOM 265 CB LYS A 19 4.577 -7.246 2.518 1.00 0.00 C ATOM 266 CG LYS A 19 3.517 -7.487 3.582 1.00 0.00 C ATOM 267 CD LYS A 19 3.581 -8.900 4.139 1.00 0.00 C ATOM 268 CE LYS A 19 3.214 -9.933 3.093 1.00 0.00 C ATOM 269 NZ LYS A 19 3.340 -11.315 3.599 1.00 0.00 N ATOM 0 H LYS A 19 2.866 -6.497 0.865 1.00 0.00 H new ATOM 0 HA LYS A 19 4.582 -5.115 2.731 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.447 -7.974 1.718 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.561 -7.423 2.952 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.648 -6.771 4.393 1.00 0.00 H new ATOM 0 HG3 LYS A 19 2.529 -7.309 3.157 1.00 0.00 H new ATOM 0 HD2 LYS A 19 4.586 -9.099 4.510 1.00 0.00 H new ATOM 0 HD3 LYS A 19 2.904 -8.987 4.989 1.00 0.00 H new ATOM 0 HE2 LYS A 19 2.190 -9.762 2.761 1.00 0.00 H new ATOM 0 HE3 LYS A 19 3.857 -9.808 2.221 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 3.194 -11.985 2.817 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 4.289 -11.452 4.001 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 2.625 -11.481 4.336 1.00 0.00 H new ATOM 283 N LYS A 20 5.508 -5.406 -0.234 1.00 0.00 N ATOM 284 CA LYS A 20 6.546 -5.185 -1.216 1.00 0.00 C ATOM 285 C LYS A 20 6.533 -3.714 -1.639 1.00 0.00 C ATOM 286 O LYS A 20 7.573 -3.051 -1.691 1.00 0.00 O ATOM 287 CB LYS A 20 6.276 -6.086 -2.422 1.00 0.00 C ATOM 288 CG LYS A 20 7.256 -5.947 -3.565 1.00 0.00 C ATOM 289 CD LYS A 20 6.826 -6.808 -4.729 1.00 0.00 C ATOM 290 CE LYS A 20 7.790 -6.701 -5.888 1.00 0.00 C ATOM 291 NZ LYS A 20 7.339 -7.492 -7.049 1.00 0.00 N ATOM 0 H LYS A 20 4.564 -5.380 -0.620 1.00 0.00 H new ATOM 0 HA LYS A 20 7.524 -5.422 -0.798 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.278 -7.123 -2.087 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.274 -5.874 -2.796 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.316 -4.904 -3.877 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.253 -6.239 -3.236 1.00 0.00 H new ATOM 0 HD2 LYS A 20 6.757 -7.847 -4.407 1.00 0.00 H new ATOM 0 HD3 LYS A 20 5.830 -6.509 -5.055 1.00 0.00 H new ATOM 0 HE2 LYS A 20 7.895 -5.656 -6.179 1.00 0.00 H new ATOM 0 HE3 LYS A 20 8.776 -7.045 -5.574 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 8.026 -7.394 -7.824 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.263 -8.493 -6.778 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 6.410 -7.147 -7.364 1.00 0.00 H new ATOM 305 N MET A 21 5.346 -3.227 -1.925 1.00 0.00 N ATOM 306 CA MET A 21 5.105 -1.882 -2.350 1.00 0.00 C ATOM 307 C MET A 21 5.354 -0.935 -1.205 1.00 0.00 C ATOM 308 O MET A 21 4.893 -1.157 -0.079 1.00 0.00 O ATOM 309 CB MET A 21 3.652 -1.742 -2.852 1.00 0.00 C ATOM 310 CG MET A 21 3.267 -0.346 -3.352 1.00 0.00 C ATOM 311 SD MET A 21 4.227 0.197 -4.788 1.00 0.00 S ATOM 312 CE MET A 21 3.741 -1.026 -6.013 1.00 0.00 C ATOM 0 H MET A 21 4.495 -3.785 -1.863 1.00 0.00 H new ATOM 0 HA MET A 21 5.783 -1.636 -3.167 1.00 0.00 H new ATOM 0 HB2 MET A 21 3.493 -2.456 -3.660 1.00 0.00 H new ATOM 0 HB3 MET A 21 2.976 -2.020 -2.043 1.00 0.00 H new ATOM 0 HG2 MET A 21 2.208 -0.340 -3.610 1.00 0.00 H new ATOM 0 HG3 MET A 21 3.402 0.371 -2.542 1.00 0.00 H new ATOM 0 HE1 MET A 21 3.998 -0.665 -7.009 1.00 0.00 H new ATOM 0 HE2 MET A 21 4.264 -1.962 -5.820 1.00 0.00 H new ATOM 0 HE3 MET A 21 2.665 -1.193 -5.954 1.00 0.00 H new ATOM 322 N LYS A 22 6.098 0.067 -1.486 1.00 0.00 N ATOM 323 CA LYS A 22 6.400 1.119 -0.530 1.00 0.00 C ATOM 324 C LYS A 22 5.318 2.197 -0.592 1.00 0.00 C ATOM 325 O LYS A 22 4.249 1.975 -1.191 1.00 0.00 O ATOM 326 CB LYS A 22 7.803 1.706 -0.804 1.00 0.00 C ATOM 327 CG LYS A 22 8.046 2.184 -2.228 1.00 0.00 C ATOM 328 CD LYS A 22 9.478 2.674 -2.393 1.00 0.00 C ATOM 329 CE LYS A 22 9.821 2.971 -3.847 1.00 0.00 C ATOM 330 NZ LYS A 22 9.708 1.764 -4.709 1.00 0.00 N ATOM 0 H LYS A 22 6.533 0.202 -2.398 1.00 0.00 H new ATOM 0 HA LYS A 22 6.409 0.703 0.478 1.00 0.00 H new ATOM 0 HB2 LYS A 22 7.966 2.543 -0.125 1.00 0.00 H new ATOM 0 HB3 LYS A 22 8.548 0.949 -0.561 1.00 0.00 H new ATOM 0 HG2 LYS A 22 7.851 1.372 -2.928 1.00 0.00 H new ATOM 0 HG3 LYS A 22 7.351 2.988 -2.471 1.00 0.00 H new ATOM 0 HD2 LYS A 22 9.623 3.574 -1.796 1.00 0.00 H new ATOM 0 HD3 LYS A 22 10.165 1.921 -2.006 1.00 0.00 H new ATOM 0 HE2 LYS A 22 9.156 3.748 -4.224 1.00 0.00 H new ATOM 0 HE3 LYS A 22 10.836 3.364 -3.906 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 10.214 1.927 -5.603 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 10.126 0.947 -4.219 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 8.705 1.572 -4.908 1.00 0.00 H new ATOM 344 N LYS A 23 5.553 3.331 0.038 1.00 0.00 N ATOM 345 CA LYS A 23 4.604 4.416 -0.019 1.00 0.00 C ATOM 346 C LYS A 23 4.739 5.155 -1.336 1.00 0.00 C ATOM 347 O LYS A 23 5.486 6.131 -1.463 1.00 0.00 O ATOM 348 CB LYS A 23 4.725 5.366 1.180 1.00 0.00 C ATOM 349 CG LYS A 23 4.479 4.688 2.521 1.00 0.00 C ATOM 350 CD LYS A 23 4.499 5.683 3.667 1.00 0.00 C ATOM 351 CE LYS A 23 4.281 4.983 4.998 1.00 0.00 C ATOM 352 NZ LYS A 23 4.199 5.937 6.129 1.00 0.00 N ATOM 0 H LYS A 23 6.389 3.521 0.591 1.00 0.00 H new ATOM 0 HA LYS A 23 3.604 3.987 0.039 1.00 0.00 H new ATOM 0 HB2 LYS A 23 5.721 5.809 1.183 1.00 0.00 H new ATOM 0 HB3 LYS A 23 4.013 6.183 1.059 1.00 0.00 H new ATOM 0 HG2 LYS A 23 3.516 4.178 2.499 1.00 0.00 H new ATOM 0 HG3 LYS A 23 5.240 3.926 2.688 1.00 0.00 H new ATOM 0 HD2 LYS A 23 5.454 6.209 3.680 1.00 0.00 H new ATOM 0 HD3 LYS A 23 3.724 6.434 3.515 1.00 0.00 H new ATOM 0 HE2 LYS A 23 3.363 4.398 4.952 1.00 0.00 H new ATOM 0 HE3 LYS A 23 5.097 4.282 5.175 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 4.050 5.413 7.015 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 5.085 6.478 6.192 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 3.404 6.590 5.975 1.00 0.00 H new ATOM 366 N ARG A 24 4.065 4.635 -2.320 1.00 0.00 N ATOM 367 CA ARG A 24 4.090 5.169 -3.637 1.00 0.00 C ATOM 368 C ARG A 24 2.995 6.203 -3.782 1.00 0.00 C ATOM 369 O ARG A 24 1.843 5.886 -4.115 1.00 0.00 O ATOM 370 CB ARG A 24 3.979 4.040 -4.675 1.00 0.00 C ATOM 371 CG ARG A 24 4.018 4.481 -6.134 1.00 0.00 C ATOM 372 CD ARG A 24 3.972 3.270 -7.054 1.00 0.00 C ATOM 373 NE ARG A 24 3.912 3.639 -8.475 1.00 0.00 N ATOM 374 CZ ARG A 24 4.252 2.833 -9.495 1.00 0.00 C ATOM 375 NH1 ARG A 24 4.813 1.648 -9.261 1.00 0.00 N ATOM 376 NH2 ARG A 24 4.050 3.224 -10.740 1.00 0.00 N ATOM 0 H ARG A 24 3.472 3.811 -2.220 1.00 0.00 H new ATOM 0 HA ARG A 24 5.042 5.668 -3.819 1.00 0.00 H new ATOM 0 HB2 ARG A 24 4.792 3.334 -4.506 1.00 0.00 H new ATOM 0 HB3 ARG A 24 3.047 3.501 -4.502 1.00 0.00 H new ATOM 0 HG2 ARG A 24 3.174 5.138 -6.345 1.00 0.00 H new ATOM 0 HG3 ARG A 24 4.925 5.055 -6.323 1.00 0.00 H new ATOM 0 HD2 ARG A 24 4.854 2.653 -6.880 1.00 0.00 H new ATOM 0 HD3 ARG A 24 3.103 2.662 -6.804 1.00 0.00 H new ATOM 0 HE ARG A 24 3.588 4.578 -8.705 1.00 0.00 H new ATOM 0 HH11 ARG A 24 4.987 1.347 -8.302 1.00 0.00 H new ATOM 0 HH12 ARG A 24 5.068 1.042 -10.041 1.00 0.00 H new ATOM 0 HH21 ARG A 24 3.636 4.137 -10.927 1.00 0.00 H new ATOM 0 HH22 ARG A 24 4.308 2.613 -11.515 1.00 0.00 H new ATOM 390 N CYS A 25 3.336 7.405 -3.430 1.00 0.00 N ATOM 391 CA CYS A 25 2.450 8.526 -3.516 1.00 0.00 C ATOM 392 C CYS A 25 3.197 9.670 -4.149 1.00 0.00 C ATOM 393 O CYS A 25 3.862 10.436 -3.432 1.00 0.00 O ATOM 394 CB CYS A 25 1.938 8.915 -2.129 1.00 0.00 C ATOM 395 SG CYS A 25 0.966 7.620 -1.295 1.00 0.00 S ATOM 396 OXT CYS A 25 3.202 9.760 -5.393 1.00 0.00 O ATOM 0 H CYS A 25 4.260 7.639 -3.066 1.00 0.00 H new ATOM 0 HA CYS A 25 1.583 8.269 -4.124 1.00 0.00 H new ATOM 0 HB2 CYS A 25 2.790 9.174 -1.500 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.324 9.811 -2.220 1.00 0.00 H new