USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 199 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 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 HIS : no HD1:sc= -0.0522 X(o=-0.052,f=-0.011) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 18 LYS NZ :NH3+ -168:sc= 0.944 (180deg=0.854) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.0149 USER MOD Single : A 23 HIS : no HD1:sc= -0.119 X(o=-0.12,f=0) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 19.915 0.374 4.489 1.00 0.00 N ATOM 2 CA GLY A 1 19.911 -0.180 3.113 1.00 0.00 C ATOM 3 C GLY A 1 18.600 0.060 2.394 1.00 0.00 C ATOM 4 O GLY A 1 18.382 1.135 1.829 1.00 0.00 O ATOM 0 H1 GLY A 1 20.834 0.183 4.937 1.00 0.00 H new ATOM 0 H2 GLY A 1 19.755 1.401 4.450 1.00 0.00 H new ATOM 0 H3 GLY A 1 19.159 -0.073 5.046 1.00 0.00 H new ATOM 0 HA2 GLY A 1 20.723 0.270 2.541 1.00 0.00 H new ATOM 0 HA3 GLY A 1 20.107 -1.251 3.156 1.00 0.00 H new ATOM 10 N TRP A 2 17.724 -0.936 2.410 1.00 0.00 N ATOM 11 CA TRP A 2 16.453 -0.846 1.697 1.00 0.00 C ATOM 12 C TRP A 2 15.282 -0.839 2.675 1.00 0.00 C ATOM 13 O TRP A 2 14.127 -1.011 2.281 1.00 0.00 O ATOM 14 CB TRP A 2 16.309 -2.016 0.718 1.00 0.00 C ATOM 15 CG TRP A 2 17.501 -2.196 -0.170 1.00 0.00 C ATOM 16 CD1 TRP A 2 18.488 -3.130 -0.036 1.00 0.00 C ATOM 17 CD2 TRP A 2 17.845 -1.408 -1.316 1.00 0.00 C ATOM 18 NE1 TRP A 2 19.419 -2.978 -1.032 1.00 0.00 N ATOM 19 CE2 TRP A 2 19.050 -1.928 -1.830 1.00 0.00 C ATOM 20 CE3 TRP A 2 17.252 -0.316 -1.962 1.00 0.00 C ATOM 21 CZ2 TRP A 2 19.671 -1.395 -2.955 1.00 0.00 C ATOM 22 CZ3 TRP A 2 17.872 0.212 -3.078 1.00 0.00 C ATOM 23 CH2 TRP A 2 19.070 -0.328 -3.564 1.00 0.00 C ATOM 0 H TRP A 2 17.868 -1.815 2.907 1.00 0.00 H new ATOM 0 HA TRP A 2 16.443 0.090 1.138 1.00 0.00 H new ATOM 0 HB2 TRP A 2 16.143 -2.934 1.282 1.00 0.00 H new ATOM 0 HB3 TRP A 2 15.425 -1.857 0.100 1.00 0.00 H new ATOM 0 HD1 TRP A 2 18.530 -3.879 0.741 1.00 0.00 H new ATOM 0 HE1 TRP A 2 20.251 -3.554 -1.158 1.00 0.00 H new ATOM 0 HE3 TRP A 2 16.328 0.105 -1.595 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 20.594 -1.809 -3.334 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 17.426 1.055 -3.584 1.00 0.00 H new ATOM 0 HH2 TRP A 2 19.529 0.108 -4.439 1.00 0.00 H new ATOM 34 N GLY A 3 15.583 -0.626 3.949 1.00 0.00 N ATOM 35 CA GLY A 3 14.547 -0.610 4.963 1.00 0.00 C ATOM 36 C GLY A 3 13.711 0.649 4.916 1.00 0.00 C ATOM 37 O GLY A 3 12.616 0.693 5.467 1.00 0.00 O ATOM 0 H GLY A 3 16.527 -0.464 4.299 1.00 0.00 H new ATOM 0 HA2 GLY A 3 13.900 -1.477 4.831 1.00 0.00 H new ATOM 0 HA3 GLY A 3 15.005 -0.702 5.948 1.00 0.00 H new ATOM 41 N SER A 4 14.215 1.667 4.230 1.00 0.00 N ATOM 42 CA SER A 4 13.494 2.926 4.077 1.00 0.00 C ATOM 43 C SER A 4 12.328 2.785 3.097 1.00 0.00 C ATOM 44 O SER A 4 11.677 3.767 2.743 1.00 0.00 O ATOM 45 CB SER A 4 14.451 4.022 3.605 1.00 0.00 C ATOM 46 OG SER A 4 15.538 4.156 4.504 1.00 0.00 O ATOM 0 H SER A 4 15.124 1.646 3.769 1.00 0.00 H new ATOM 0 HA SER A 4 13.083 3.201 5.048 1.00 0.00 H new ATOM 0 HB2 SER A 4 14.823 3.783 2.609 1.00 0.00 H new ATOM 0 HB3 SER A 4 13.918 4.969 3.527 1.00 0.00 H new ATOM 0 HG SER A 4 16.141 4.860 4.186 1.00 0.00 H new ATOM 52 N PHE A 5 12.074 1.561 2.658 1.00 0.00 N ATOM 53 CA PHE A 5 10.979 1.284 1.746 1.00 0.00 C ATOM 54 C PHE A 5 9.886 0.500 2.462 1.00 0.00 C ATOM 55 O PHE A 5 9.448 -0.549 1.984 1.00 0.00 O ATOM 56 CB PHE A 5 11.481 0.496 0.533 1.00 0.00 C ATOM 57 CG PHE A 5 12.412 1.273 -0.361 1.00 0.00 C ATOM 58 CD1 PHE A 5 13.774 1.304 -0.111 1.00 0.00 C ATOM 59 CD2 PHE A 5 11.920 1.969 -1.453 1.00 0.00 C ATOM 60 CE1 PHE A 5 14.628 2.019 -0.929 1.00 0.00 C ATOM 61 CE2 PHE A 5 12.771 2.686 -2.277 1.00 0.00 C ATOM 62 CZ PHE A 5 14.126 2.709 -2.015 1.00 0.00 C ATOM 0 H PHE A 5 12.617 0.739 2.922 1.00 0.00 H new ATOM 0 HA PHE A 5 10.567 2.232 1.400 1.00 0.00 H new ATOM 0 HB2 PHE A 5 11.993 -0.401 0.882 1.00 0.00 H new ATOM 0 HB3 PHE A 5 10.623 0.165 -0.053 1.00 0.00 H new ATOM 0 HD1 PHE A 5 14.174 0.763 0.734 1.00 0.00 H new ATOM 0 HD2 PHE A 5 10.861 1.952 -1.664 1.00 0.00 H new ATOM 0 HE1 PHE A 5 15.687 2.038 -0.719 1.00 0.00 H new ATOM 0 HE2 PHE A 5 12.375 3.227 -3.124 1.00 0.00 H new ATOM 0 HZ PHE A 5 14.792 3.265 -2.658 1.00 0.00 H new ATOM 72 N PHE A 6 9.458 1.023 3.609 1.00 0.00 N ATOM 73 CA PHE A 6 8.449 0.375 4.451 1.00 0.00 C ATOM 74 C PHE A 6 7.151 0.144 3.680 1.00 0.00 C ATOM 75 O PHE A 6 6.334 1.060 3.564 1.00 0.00 O ATOM 76 CB PHE A 6 8.147 1.237 5.683 1.00 0.00 C ATOM 77 CG PHE A 6 9.352 1.598 6.506 1.00 0.00 C ATOM 78 CD1 PHE A 6 9.830 0.736 7.478 1.00 0.00 C ATOM 79 CD2 PHE A 6 9.999 2.808 6.313 1.00 0.00 C ATOM 80 CE1 PHE A 6 10.930 1.073 8.243 1.00 0.00 C ATOM 81 CE2 PHE A 6 11.099 3.153 7.074 1.00 0.00 C ATOM 82 CZ PHE A 6 11.565 2.283 8.041 1.00 0.00 C ATOM 0 H PHE A 6 9.800 1.908 3.983 1.00 0.00 H new ATOM 0 HA PHE A 6 8.853 -0.588 4.763 1.00 0.00 H new ATOM 0 HB2 PHE A 6 7.658 2.155 5.357 1.00 0.00 H new ATOM 0 HB3 PHE A 6 7.437 0.706 6.317 1.00 0.00 H new ATOM 0 HD1 PHE A 6 9.337 -0.211 7.640 1.00 0.00 H new ATOM 0 HD2 PHE A 6 9.638 3.490 5.558 1.00 0.00 H new ATOM 0 HE1 PHE A 6 11.293 0.391 8.998 1.00 0.00 H new ATOM 0 HE2 PHE A 6 11.593 4.100 6.914 1.00 0.00 H new ATOM 0 HZ PHE A 6 12.425 2.549 8.638 1.00 0.00 H new ATOM 92 N LYS A 7 6.966 -1.082 3.179 1.00 0.00 N ATOM 93 CA LYS A 7 5.801 -1.444 2.373 1.00 0.00 C ATOM 94 C LYS A 7 5.472 -0.360 1.349 1.00 0.00 C ATOM 95 O LYS A 7 4.365 0.179 1.330 1.00 0.00 O ATOM 96 CB LYS A 7 4.587 -1.740 3.257 1.00 0.00 C ATOM 97 CG LYS A 7 4.569 -3.157 3.822 1.00 0.00 C ATOM 98 CD LYS A 7 5.677 -3.394 4.836 1.00 0.00 C ATOM 99 CE LYS A 7 5.425 -2.625 6.125 1.00 0.00 C ATOM 100 NZ LYS A 7 6.457 -2.911 7.155 1.00 0.00 N ATOM 0 H LYS A 7 7.622 -1.850 3.322 1.00 0.00 H new ATOM 0 HA LYS A 7 6.053 -2.353 1.828 1.00 0.00 H new ATOM 0 HB2 LYS A 7 4.568 -1.029 4.083 1.00 0.00 H new ATOM 0 HB3 LYS A 7 3.678 -1.578 2.677 1.00 0.00 H new ATOM 0 HG2 LYS A 7 3.604 -3.345 4.293 1.00 0.00 H new ATOM 0 HG3 LYS A 7 4.670 -3.872 3.005 1.00 0.00 H new ATOM 0 HD2 LYS A 7 5.750 -4.459 5.055 1.00 0.00 H new ATOM 0 HD3 LYS A 7 6.633 -3.090 4.410 1.00 0.00 H new ATOM 0 HE2 LYS A 7 5.411 -1.556 5.913 1.00 0.00 H new ATOM 0 HE3 LYS A 7 4.441 -2.885 6.516 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 6.248 -2.367 8.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 6.453 -3.927 7.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 7.393 -2.639 6.793 1.00 0.00 H new ATOM 114 N LYS A 8 6.445 -0.058 0.494 1.00 0.00 N ATOM 115 CA LYS A 8 6.317 1.034 -0.475 1.00 0.00 C ATOM 116 C LYS A 8 5.102 0.857 -1.385 1.00 0.00 C ATOM 117 O LYS A 8 4.530 1.828 -1.874 1.00 0.00 O ATOM 118 CB LYS A 8 7.601 1.193 -1.316 1.00 0.00 C ATOM 119 CG LYS A 8 7.765 0.169 -2.438 1.00 0.00 C ATOM 120 CD LYS A 8 7.910 -1.244 -1.900 1.00 0.00 C ATOM 121 CE LYS A 8 9.287 -1.491 -1.302 1.00 0.00 C ATOM 122 NZ LYS A 8 9.451 -2.898 -0.848 1.00 0.00 N ATOM 0 H LYS A 8 7.335 -0.554 0.450 1.00 0.00 H new ATOM 0 HA LYS A 8 6.167 1.947 0.102 1.00 0.00 H new ATOM 0 HB2 LYS A 8 7.612 2.192 -1.751 1.00 0.00 H new ATOM 0 HB3 LYS A 8 8.463 1.125 -0.653 1.00 0.00 H new ATOM 0 HG2 LYS A 8 6.902 0.217 -3.102 1.00 0.00 H new ATOM 0 HG3 LYS A 8 8.641 0.422 -3.035 1.00 0.00 H new ATOM 0 HD2 LYS A 8 7.148 -1.422 -1.141 1.00 0.00 H new ATOM 0 HD3 LYS A 8 7.731 -1.958 -2.704 1.00 0.00 H new ATOM 0 HE2 LYS A 8 10.052 -1.257 -2.043 1.00 0.00 H new ATOM 0 HE3 LYS A 8 9.443 -0.817 -0.459 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 10.402 -3.025 -0.447 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 8.738 -3.114 -0.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 9.328 -3.540 -1.657 1.00 0.00 H new ATOM 136 N ALA A 9 4.710 -0.385 -1.578 1.00 0.00 N ATOM 137 CA ALA A 9 3.593 -0.715 -2.453 1.00 0.00 C ATOM 138 C ALA A 9 2.261 -0.505 -1.739 1.00 0.00 C ATOM 139 O ALA A 9 1.286 -0.051 -2.339 1.00 0.00 O ATOM 140 CB ALA A 9 3.716 -2.152 -2.939 1.00 0.00 C ATOM 0 H ALA A 9 5.150 -1.193 -1.138 1.00 0.00 H new ATOM 0 HA ALA A 9 3.622 -0.048 -3.315 1.00 0.00 H new ATOM 0 HB1 ALA A 9 2.876 -2.388 -3.592 1.00 0.00 H new ATOM 0 HB2 ALA A 9 4.649 -2.271 -3.490 1.00 0.00 H new ATOM 0 HB3 ALA A 9 3.711 -2.827 -2.083 1.00 0.00 H new ATOM 146 N ALA A 10 2.234 -0.816 -0.450 1.00 0.00 N ATOM 147 CA ALA A 10 1.020 -0.688 0.343 1.00 0.00 C ATOM 148 C ALA A 10 0.724 0.776 0.634 1.00 0.00 C ATOM 149 O ALA A 10 -0.434 1.191 0.671 1.00 0.00 O ATOM 150 CB ALA A 10 1.143 -1.479 1.636 1.00 0.00 C ATOM 0 H ALA A 10 3.042 -1.160 0.069 1.00 0.00 H new ATOM 0 HA ALA A 10 0.188 -1.097 -0.231 1.00 0.00 H new ATOM 0 HB1 ALA A 10 0.227 -1.372 2.216 1.00 0.00 H new ATOM 0 HB2 ALA A 10 1.305 -2.532 1.404 1.00 0.00 H new ATOM 0 HB3 ALA A 10 1.985 -1.101 2.215 1.00 0.00 H new ATOM 156 N HIS A 11 1.786 1.555 0.816 1.00 0.00 N ATOM 157 CA HIS A 11 1.666 2.983 1.090 1.00 0.00 C ATOM 158 C HIS A 11 0.939 3.686 -0.055 1.00 0.00 C ATOM 159 O HIS A 11 0.154 4.607 0.165 1.00 0.00 O ATOM 160 CB HIS A 11 3.056 3.594 1.288 1.00 0.00 C ATOM 161 CG HIS A 11 3.042 4.970 1.879 1.00 0.00 C ATOM 162 ND1 HIS A 11 3.505 5.239 3.145 1.00 0.00 N ATOM 163 CD2 HIS A 11 2.632 6.156 1.371 1.00 0.00 C ATOM 164 CE1 HIS A 11 3.380 6.528 3.394 1.00 0.00 C ATOM 165 NE2 HIS A 11 2.853 7.108 2.333 1.00 0.00 N ATOM 0 H HIS A 11 2.748 1.217 0.778 1.00 0.00 H new ATOM 0 HA HIS A 11 1.085 3.118 2.003 1.00 0.00 H new ATOM 0 HB2 HIS A 11 3.640 2.939 1.934 1.00 0.00 H new ATOM 0 HB3 HIS A 11 3.566 3.629 0.325 1.00 0.00 H new ATOM 0 HD2 HIS A 11 2.210 6.322 0.391 1.00 0.00 H new ATOM 0 HE1 HIS A 11 3.661 7.024 4.311 1.00 0.00 H new ATOM 0 HE2 HIS A 11 2.644 8.102 2.243 1.00 0.00 H new ATOM 174 N VAL A 12 1.207 3.243 -1.275 1.00 0.00 N ATOM 175 CA VAL A 12 0.582 3.823 -2.453 1.00 0.00 C ATOM 176 C VAL A 12 -0.805 3.220 -2.672 1.00 0.00 C ATOM 177 O VAL A 12 -1.725 3.900 -3.128 1.00 0.00 O ATOM 178 CB VAL A 12 1.448 3.605 -3.714 1.00 0.00 C ATOM 179 CG1 VAL A 12 0.849 4.314 -4.918 1.00 0.00 C ATOM 180 CG2 VAL A 12 2.876 4.077 -3.473 1.00 0.00 C ATOM 0 H VAL A 12 1.855 2.481 -1.474 1.00 0.00 H new ATOM 0 HA VAL A 12 0.487 4.895 -2.282 1.00 0.00 H new ATOM 0 HB VAL A 12 1.468 2.536 -3.926 1.00 0.00 H new ATOM 0 HG11 VAL A 12 1.479 4.144 -5.791 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -0.151 3.924 -5.110 1.00 0.00 H new ATOM 0 HG13 VAL A 12 0.789 5.384 -4.717 1.00 0.00 H new ATOM 0 HG21 VAL A 12 3.470 3.915 -4.373 1.00 0.00 H new ATOM 0 HG22 VAL A 12 2.872 5.139 -3.228 1.00 0.00 H new ATOM 0 HG23 VAL A 12 3.310 3.515 -2.646 1.00 0.00 H new ATOM 190 N GLY A 13 -0.949 1.946 -2.327 1.00 0.00 N ATOM 191 CA GLY A 13 -2.211 1.257 -2.519 1.00 0.00 C ATOM 192 C GLY A 13 -3.323 1.811 -1.650 1.00 0.00 C ATOM 193 O GLY A 13 -4.448 1.992 -2.116 1.00 0.00 O ATOM 0 H GLY A 13 -0.210 1.375 -1.916 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -2.504 1.331 -3.566 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -2.078 0.198 -2.299 1.00 0.00 H new ATOM 197 N LYS A 14 -3.007 2.107 -0.391 1.00 0.00 N ATOM 198 CA LYS A 14 -4.002 2.597 0.559 1.00 0.00 C ATOM 199 C LYS A 14 -4.513 3.994 0.198 1.00 0.00 C ATOM 200 O LYS A 14 -5.465 4.485 0.807 1.00 0.00 O ATOM 201 CB LYS A 14 -3.419 2.577 1.980 1.00 0.00 C ATOM 202 CG LYS A 14 -2.235 3.521 2.214 1.00 0.00 C ATOM 203 CD LYS A 14 -2.665 4.963 2.474 1.00 0.00 C ATOM 204 CE LYS A 14 -3.578 5.067 3.686 1.00 0.00 C ATOM 205 NZ LYS A 14 -4.014 6.465 3.937 1.00 0.00 N ATOM 0 H LYS A 14 -2.067 2.016 -0.005 1.00 0.00 H new ATOM 0 HA LYS A 14 -4.862 1.929 0.513 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -4.211 2.833 2.684 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -3.103 1.560 2.211 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.653 3.162 3.063 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -1.579 3.494 1.344 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -1.783 5.584 2.629 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -3.180 5.353 1.596 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.454 4.436 3.535 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.058 4.686 4.565 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.634 6.491 4.771 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.181 7.063 4.107 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.533 6.821 3.109 1.00 0.00 H new ATOM 219 N HIS A 15 -3.880 4.632 -0.783 1.00 0.00 N ATOM 220 CA HIS A 15 -4.283 5.967 -1.219 1.00 0.00 C ATOM 221 C HIS A 15 -5.728 5.941 -1.702 1.00 0.00 C ATOM 222 O HIS A 15 -6.500 6.873 -1.464 1.00 0.00 O ATOM 223 CB HIS A 15 -3.379 6.450 -2.350 1.00 0.00 C ATOM 224 CG HIS A 15 -3.351 7.939 -2.526 1.00 0.00 C ATOM 225 ND1 HIS A 15 -3.823 8.572 -3.652 1.00 0.00 N ATOM 226 CD2 HIS A 15 -2.866 8.917 -1.726 1.00 0.00 C ATOM 227 CE1 HIS A 15 -3.629 9.871 -3.542 1.00 0.00 C ATOM 228 NE2 HIS A 15 -3.047 10.111 -2.382 1.00 0.00 N ATOM 0 H HIS A 15 -3.085 4.246 -1.292 1.00 0.00 H new ATOM 0 HA HIS A 15 -4.194 6.650 -0.374 1.00 0.00 H new ATOM 0 HB2 HIS A 15 -2.364 6.099 -2.163 1.00 0.00 H new ATOM 0 HB3 HIS A 15 -3.708 5.992 -3.283 1.00 0.00 H new ATOM 0 HD2 HIS A 15 -2.419 8.784 -0.752 1.00 0.00 H new ATOM 0 HE1 HIS A 15 -3.901 10.614 -4.277 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -2.777 11.030 -2.031 1.00 0.00 H new ATOM 237 N VAL A 16 -6.088 4.856 -2.374 1.00 0.00 N ATOM 238 CA VAL A 16 -7.447 4.661 -2.840 1.00 0.00 C ATOM 239 C VAL A 16 -8.202 3.715 -1.917 1.00 0.00 C ATOM 240 O VAL A 16 -8.936 2.828 -2.359 1.00 0.00 O ATOM 241 CB VAL A 16 -7.501 4.107 -4.262 1.00 0.00 C ATOM 242 CG1 VAL A 16 -7.222 5.200 -5.282 1.00 0.00 C ATOM 243 CG2 VAL A 16 -6.531 2.946 -4.440 1.00 0.00 C ATOM 0 H VAL A 16 -5.450 4.095 -2.608 1.00 0.00 H new ATOM 0 HA VAL A 16 -7.917 5.645 -2.836 1.00 0.00 H new ATOM 0 HB VAL A 16 -8.510 3.730 -4.431 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -7.266 4.780 -6.287 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -7.969 5.988 -5.185 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -6.230 5.617 -5.106 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -6.593 2.574 -5.463 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -5.515 3.286 -4.239 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -6.790 2.146 -3.746 1.00 0.00 H new ATOM 253 N GLY A 17 -8.019 3.934 -0.633 1.00 0.00 N ATOM 254 CA GLY A 17 -8.613 3.090 0.390 1.00 0.00 C ATOM 255 C GLY A 17 -10.126 3.141 0.402 1.00 0.00 C ATOM 256 O GLY A 17 -10.774 2.309 1.040 1.00 0.00 O ATOM 0 H GLY A 17 -7.455 4.701 -0.265 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -8.292 2.060 0.233 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -8.238 3.396 1.367 1.00 0.00 H new ATOM 260 N LYS A 18 -10.687 4.102 -0.317 1.00 0.00 N ATOM 261 CA LYS A 18 -12.133 4.258 -0.394 1.00 0.00 C ATOM 262 C LYS A 18 -12.776 3.010 -0.985 1.00 0.00 C ATOM 263 O LYS A 18 -13.894 2.648 -0.630 1.00 0.00 O ATOM 264 CB LYS A 18 -12.504 5.475 -1.247 1.00 0.00 C ATOM 265 CG LYS A 18 -11.939 6.796 -0.743 1.00 0.00 C ATOM 266 CD LYS A 18 -10.517 7.038 -1.238 1.00 0.00 C ATOM 267 CE LYS A 18 -9.995 8.395 -0.792 1.00 0.00 C ATOM 268 NZ LYS A 18 -8.683 8.728 -1.409 1.00 0.00 N ATOM 0 H LYS A 18 -10.161 4.788 -0.858 1.00 0.00 H new ATOM 0 HA LYS A 18 -12.506 4.408 0.619 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -12.153 5.309 -2.266 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -13.590 5.553 -1.293 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -12.581 7.613 -1.072 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -11.949 6.802 0.347 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -9.861 6.253 -0.862 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -10.494 6.978 -2.326 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -10.722 9.164 -1.052 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -9.896 8.404 0.293 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -8.273 9.554 -0.928 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -8.039 7.917 -1.314 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -8.819 8.946 -2.417 1.00 0.00 H new ATOM 282 N ALA A 19 -12.058 2.353 -1.885 1.00 0.00 N ATOM 283 CA ALA A 19 -12.549 1.140 -2.516 1.00 0.00 C ATOM 284 C ALA A 19 -11.732 -0.065 -2.069 1.00 0.00 C ATOM 285 O ALA A 19 -11.734 -1.110 -2.719 1.00 0.00 O ATOM 286 CB ALA A 19 -12.508 1.277 -4.029 1.00 0.00 C ATOM 0 H ALA A 19 -11.130 2.643 -2.194 1.00 0.00 H new ATOM 0 HA ALA A 19 -13.583 0.986 -2.209 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -12.879 0.360 -4.488 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -13.134 2.115 -4.336 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -11.482 1.454 -4.351 1.00 0.00 H new ATOM 292 N ALA A 20 -11.031 0.082 -0.953 1.00 0.00 N ATOM 293 CA ALA A 20 -10.193 -0.991 -0.434 1.00 0.00 C ATOM 294 C ALA A 20 -10.834 -1.633 0.781 1.00 0.00 C ATOM 295 O ALA A 20 -10.402 -2.690 1.233 1.00 0.00 O ATOM 296 CB ALA A 20 -8.812 -0.474 -0.078 1.00 0.00 C ATOM 0 H ALA A 20 -11.026 0.933 -0.390 1.00 0.00 H new ATOM 0 HA ALA A 20 -10.092 -1.743 -1.216 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -8.205 -1.293 0.307 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -8.339 -0.059 -0.968 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -8.899 0.302 0.683 1.00 0.00 H new ATOM 302 N LEU A 21 -11.886 -0.997 1.288 1.00 0.00 N ATOM 303 CA LEU A 21 -12.589 -1.478 2.477 1.00 0.00 C ATOM 304 C LEU A 21 -13.199 -2.857 2.242 1.00 0.00 C ATOM 305 O LEU A 21 -13.632 -3.523 3.178 1.00 0.00 O ATOM 306 CB LEU A 21 -13.661 -0.464 2.906 1.00 0.00 C ATOM 307 CG LEU A 21 -14.615 0.023 1.807 1.00 0.00 C ATOM 308 CD1 LEU A 21 -15.688 -1.013 1.504 1.00 0.00 C ATOM 309 CD2 LEU A 21 -15.258 1.339 2.215 1.00 0.00 C ATOM 0 H LEU A 21 -12.274 -0.141 0.892 1.00 0.00 H new ATOM 0 HA LEU A 21 -11.864 -1.578 3.285 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -14.256 -0.912 3.702 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -13.159 0.404 3.333 1.00 0.00 H new ATOM 0 HG LEU A 21 -14.030 0.176 0.900 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -16.347 -0.636 0.721 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -15.217 -1.937 1.168 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -16.270 -1.209 2.405 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -15.933 1.674 1.427 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -15.820 1.199 3.138 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -14.483 2.089 2.372 1.00 0.00 H new ATOM 321 N THR A 22 -13.206 -3.282 0.989 1.00 0.00 N ATOM 322 CA THR A 22 -13.759 -4.575 0.616 1.00 0.00 C ATOM 323 C THR A 22 -12.800 -5.703 1.001 1.00 0.00 C ATOM 324 O THR A 22 -13.200 -6.857 1.142 1.00 0.00 O ATOM 325 CB THR A 22 -14.021 -4.630 -0.897 1.00 0.00 C ATOM 326 OG1 THR A 22 -14.362 -3.320 -1.374 1.00 0.00 O ATOM 327 CG2 THR A 22 -15.149 -5.600 -1.220 1.00 0.00 C ATOM 0 H THR A 22 -12.832 -2.745 0.207 1.00 0.00 H new ATOM 0 HA THR A 22 -14.699 -4.705 1.152 1.00 0.00 H new ATOM 0 HB THR A 22 -13.114 -4.979 -1.391 1.00 0.00 H new ATOM 0 HG1 THR A 22 -14.527 -3.356 -2.339 1.00 0.00 H new ATOM 0 HG21 THR A 22 -15.314 -5.620 -2.297 1.00 0.00 H new ATOM 0 HG22 THR A 22 -14.880 -6.599 -0.875 1.00 0.00 H new ATOM 0 HG23 THR A 22 -16.061 -5.277 -0.719 1.00 0.00 H new ATOM 335 N HIS A 23 -11.529 -5.357 1.184 1.00 0.00 N ATOM 336 CA HIS A 23 -10.506 -6.344 1.511 1.00 0.00 C ATOM 337 C HIS A 23 -9.438 -5.731 2.407 1.00 0.00 C ATOM 338 O HIS A 23 -8.242 -5.873 2.161 1.00 0.00 O ATOM 339 CB HIS A 23 -9.875 -6.924 0.232 1.00 0.00 C ATOM 340 CG HIS A 23 -9.387 -5.897 -0.749 1.00 0.00 C ATOM 341 ND1 HIS A 23 -10.050 -5.604 -1.921 1.00 0.00 N ATOM 342 CD2 HIS A 23 -8.288 -5.103 -0.734 1.00 0.00 C ATOM 343 CE1 HIS A 23 -9.381 -4.676 -2.583 1.00 0.00 C ATOM 344 NE2 HIS A 23 -8.310 -4.355 -1.883 1.00 0.00 N ATOM 0 H HIS A 23 -11.183 -4.400 1.111 1.00 0.00 H new ATOM 0 HA HIS A 23 -10.982 -7.161 2.053 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -9.039 -7.564 0.514 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -10.609 -7.559 -0.263 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -7.535 -5.066 0.039 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -9.663 -4.252 -3.535 1.00 0.00 H new ATOM 0 HE2 HIS A 23 -7.611 -3.663 -2.153 1.00 0.00 H new ATOM 353 N TYR A 24 -9.883 -5.045 3.448 1.00 0.00 N ATOM 354 CA TYR A 24 -8.970 -4.351 4.345 1.00 0.00 C ATOM 355 C TYR A 24 -9.642 -4.045 5.677 1.00 0.00 C ATOM 356 O TYR A 24 -9.207 -4.516 6.727 1.00 0.00 O ATOM 357 CB TYR A 24 -8.483 -3.053 3.688 1.00 0.00 C ATOM 358 CG TYR A 24 -7.624 -2.177 4.574 1.00 0.00 C ATOM 359 CD1 TYR A 24 -6.275 -2.451 4.763 1.00 0.00 C ATOM 360 CD2 TYR A 24 -8.162 -1.061 5.208 1.00 0.00 C ATOM 361 CE1 TYR A 24 -5.489 -1.643 5.563 1.00 0.00 C ATOM 362 CE2 TYR A 24 -7.381 -0.249 6.005 1.00 0.00 C ATOM 363 CZ TYR A 24 -6.048 -0.542 6.180 1.00 0.00 C ATOM 364 OH TYR A 24 -5.271 0.268 6.973 1.00 0.00 O ATOM 0 H TYR A 24 -10.869 -4.953 3.693 1.00 0.00 H new ATOM 0 HA TYR A 24 -8.116 -5.000 4.538 1.00 0.00 H new ATOM 0 HB2 TYR A 24 -7.916 -3.306 2.792 1.00 0.00 H new ATOM 0 HB3 TYR A 24 -9.351 -2.478 3.364 1.00 0.00 H new ATOM 0 HD1 TYR A 24 -5.834 -3.309 4.277 1.00 0.00 H new ATOM 0 HD2 TYR A 24 -9.208 -0.827 5.074 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -4.443 -1.872 5.705 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -7.814 0.613 6.490 1.00 0.00 H new ATOM 0 HH TYR A 24 -5.818 0.998 7.330 1.00 0.00 H new ATOM 374 N LEU A 25 -10.702 -3.256 5.618 1.00 0.00 N ATOM 375 CA LEU A 25 -11.379 -2.787 6.803 1.00 0.00 C ATOM 376 C LEU A 25 -12.462 -3.776 7.235 1.00 0.00 C ATOM 377 O LEU A 25 -13.636 -3.587 6.851 1.00 0.00 O ATOM 378 CB LEU A 25 -11.982 -1.418 6.501 1.00 0.00 C ATOM 379 CG LEU A 25 -12.556 -0.683 7.694 1.00 0.00 C ATOM 380 CD1 LEU A 25 -11.454 -0.358 8.686 1.00 0.00 C ATOM 381 CD2 LEU A 25 -13.260 0.572 7.227 1.00 0.00 C ATOM 382 OXT LEU A 25 -12.133 -4.748 7.944 1.00 0.00 O ATOM 0 H LEU A 25 -11.113 -2.926 4.745 1.00 0.00 H new ATOM 0 HA LEU A 25 -10.670 -2.703 7.626 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -11.213 -0.793 6.047 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -12.771 -1.543 5.759 1.00 0.00 H new ATOM 0 HG LEU A 25 -13.284 -1.318 8.198 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -11.878 0.170 9.540 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -10.987 -1.282 9.026 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -10.705 0.271 8.205 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -13.672 1.099 8.087 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -12.549 1.218 6.712 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -14.067 0.304 6.545 1.00 0.00 H new TER 394 LEU A 25