USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 198 hydrogens (2 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 Set 1.1: A 11 HIS : no HD1:sc= -8.9! C(o=-25!,f=-25!) USER MOD Set 1.2: A 15 HIS : no HD1:sc= -16.6! C(o=-25!,f=-24!) USER MOD Single : A 1 GLY N :NH3+ 167:sc= -0.0186 (180deg=-0.195) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 7 LYS NZ :NH3+ -116:sc=-0.00165 (180deg=-0.12) USER MOD Single : A 8 LYS NZ :NH3+ -158:sc= -1.68 (180deg=-1.87) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot -100:sc= -6.98! USER MOD Single : A 23 HIS : no HD1:sc= -11.6! C(o=-12!,f=-15!) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -18.703 -5.501 -0.365 1.00 0.00 N ATOM 2 CA GLY A 1 -18.538 -4.425 -1.384 1.00 0.00 C ATOM 3 C GLY A 1 -17.261 -3.636 -1.092 1.00 0.00 C ATOM 4 O GLY A 1 -17.152 -2.470 -1.415 1.00 0.00 O ATOM 0 H1 GLY A 1 -19.665 -5.892 -0.425 1.00 0.00 H new ATOM 0 H2 GLY A 1 -18.011 -6.257 -0.543 1.00 0.00 H new ATOM 0 H3 GLY A 1 -18.548 -5.106 0.585 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -18.489 -4.860 -2.382 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -19.401 -3.759 -1.368 1.00 0.00 H new ATOM 10 N TRP A 2 -16.291 -4.263 -0.484 1.00 0.00 N ATOM 11 CA TRP A 2 -15.020 -3.548 -0.172 1.00 0.00 C ATOM 12 C TRP A 2 -13.818 -4.399 -0.590 1.00 0.00 C ATOM 13 O TRP A 2 -12.729 -4.248 -0.073 1.00 0.00 O ATOM 14 CB TRP A 2 -15.038 -3.351 1.344 1.00 0.00 C ATOM 15 CG TRP A 2 -15.330 -1.919 1.657 1.00 0.00 C ATOM 16 CD1 TRP A 2 -16.503 -1.293 1.406 1.00 0.00 C ATOM 17 CD2 TRP A 2 -14.460 -0.926 2.272 1.00 0.00 C ATOM 18 NE1 TRP A 2 -16.408 0.021 1.828 1.00 0.00 N ATOM 19 CE2 TRP A 2 -15.167 0.296 2.369 1.00 0.00 C ATOM 20 CE3 TRP A 2 -13.138 -0.966 2.751 1.00 0.00 C ATOM 21 CZ2 TRP A 2 -14.585 1.437 2.922 1.00 0.00 C ATOM 22 CZ3 TRP A 2 -12.548 0.181 3.308 1.00 0.00 C ATOM 23 CH2 TRP A 2 -13.270 1.380 3.393 1.00 0.00 C ATOM 0 H TRP A 2 -16.323 -5.239 -0.190 1.00 0.00 H new ATOM 0 HA TRP A 2 -14.938 -2.600 -0.704 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -15.793 -3.994 1.796 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -14.077 -3.639 1.770 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -17.372 -1.745 0.951 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -17.162 0.703 1.749 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -12.573 -1.884 2.690 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -15.146 2.358 2.986 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -11.532 0.139 3.673 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -12.811 2.258 3.822 1.00 0.00 H new ATOM 34 N GLY A 3 -14.007 -5.294 -1.520 1.00 0.00 N ATOM 35 CA GLY A 3 -12.875 -6.154 -1.969 1.00 0.00 C ATOM 36 C GLY A 3 -11.772 -5.277 -2.563 1.00 0.00 C ATOM 37 O GLY A 3 -10.611 -5.416 -2.234 1.00 0.00 O ATOM 0 H GLY A 3 -14.896 -5.467 -1.989 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -12.485 -6.728 -1.128 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -13.222 -6.872 -2.712 1.00 0.00 H new ATOM 41 N SER A 4 -12.124 -4.373 -3.436 1.00 0.00 N ATOM 42 CA SER A 4 -11.094 -3.488 -4.051 1.00 0.00 C ATOM 43 C SER A 4 -10.171 -2.920 -2.968 1.00 0.00 C ATOM 44 O SER A 4 -9.046 -3.351 -2.815 1.00 0.00 O ATOM 45 CB SER A 4 -11.885 -2.367 -4.723 1.00 0.00 C ATOM 46 OG SER A 4 -12.059 -2.675 -6.099 1.00 0.00 O ATOM 0 H SER A 4 -13.080 -4.209 -3.750 1.00 0.00 H new ATOM 0 HA SER A 4 -10.461 -4.021 -4.760 1.00 0.00 H new ATOM 0 HB2 SER A 4 -12.855 -2.250 -4.239 1.00 0.00 H new ATOM 0 HB3 SER A 4 -11.358 -1.419 -4.614 1.00 0.00 H new ATOM 0 HG SER A 4 -12.568 -1.958 -6.533 1.00 0.00 H new ATOM 52 N PHE A 5 -10.643 -1.951 -2.226 1.00 0.00 N ATOM 53 CA PHE A 5 -9.805 -1.341 -1.153 1.00 0.00 C ATOM 54 C PHE A 5 -8.972 -2.421 -0.463 1.00 0.00 C ATOM 55 O PHE A 5 -7.792 -2.259 -0.267 1.00 0.00 O ATOM 56 CB PHE A 5 -10.776 -0.677 -0.160 1.00 0.00 C ATOM 57 CG PHE A 5 -11.859 0.064 -0.910 1.00 0.00 C ATOM 58 CD1 PHE A 5 -11.547 1.228 -1.623 1.00 0.00 C ATOM 59 CD2 PHE A 5 -13.175 -0.414 -0.892 1.00 0.00 C ATOM 60 CE1 PHE A 5 -12.550 1.914 -2.317 1.00 0.00 C ATOM 61 CE2 PHE A 5 -14.178 0.273 -1.587 1.00 0.00 C ATOM 62 CZ PHE A 5 -13.866 1.436 -2.299 1.00 0.00 C ATOM 0 H PHE A 5 -11.578 -1.555 -2.319 1.00 0.00 H new ATOM 0 HA PHE A 5 -9.109 -0.606 -1.558 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -11.222 -1.434 0.485 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -10.233 0.013 0.486 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -10.532 1.596 -1.637 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -13.416 -1.312 -0.342 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -12.309 2.812 -2.866 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -15.193 -0.095 -1.573 1.00 0.00 H new ATOM 0 HZ PHE A 5 -14.640 1.965 -2.835 1.00 0.00 H new ATOM 72 N PHE A 6 -9.541 -3.540 -0.111 1.00 0.00 N ATOM 73 CA PHE A 6 -8.692 -4.565 0.537 1.00 0.00 C ATOM 74 C PHE A 6 -7.453 -4.797 -0.339 1.00 0.00 C ATOM 75 O PHE A 6 -6.335 -4.782 0.139 1.00 0.00 O ATOM 76 CB PHE A 6 -9.561 -5.827 0.663 1.00 0.00 C ATOM 77 CG PHE A 6 -10.207 -5.849 2.027 1.00 0.00 C ATOM 78 CD1 PHE A 6 -9.419 -5.724 3.177 1.00 0.00 C ATOM 79 CD2 PHE A 6 -11.595 -5.995 2.142 1.00 0.00 C ATOM 80 CE1 PHE A 6 -10.018 -5.744 4.442 1.00 0.00 C ATOM 81 CE2 PHE A 6 -12.194 -6.015 3.407 1.00 0.00 C ATOM 82 CZ PHE A 6 -11.405 -5.890 4.557 1.00 0.00 C ATOM 0 H PHE A 6 -10.524 -3.781 -0.240 1.00 0.00 H new ATOM 0 HA PHE A 6 -8.339 -4.267 1.524 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -10.325 -5.837 -0.115 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -8.951 -6.719 0.522 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -8.348 -5.612 3.088 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -12.203 -6.092 1.255 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -9.410 -5.647 5.329 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -13.265 -6.127 3.496 1.00 0.00 H new ATOM 0 HZ PHE A 6 -11.867 -5.906 5.533 1.00 0.00 H new ATOM 92 N LYS A 7 -7.630 -4.966 -1.628 1.00 0.00 N ATOM 93 CA LYS A 7 -6.453 -5.173 -2.512 1.00 0.00 C ATOM 94 C LYS A 7 -5.870 -3.832 -2.948 1.00 0.00 C ATOM 95 O LYS A 7 -4.742 -3.506 -2.627 1.00 0.00 O ATOM 96 CB LYS A 7 -6.988 -5.947 -3.717 1.00 0.00 C ATOM 97 CG LYS A 7 -7.508 -7.310 -3.258 1.00 0.00 C ATOM 98 CD LYS A 7 -7.777 -8.192 -4.480 1.00 0.00 C ATOM 99 CE LYS A 7 -9.158 -7.864 -5.052 1.00 0.00 C ATOM 100 NZ LYS A 7 -10.115 -8.635 -4.211 1.00 0.00 N ATOM 0 H LYS A 7 -8.535 -4.969 -2.098 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.652 -5.713 -2.007 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -7.788 -5.384 -4.198 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -6.199 -6.078 -4.458 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -6.778 -7.788 -2.605 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -8.422 -7.186 -2.678 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -7.010 -8.027 -5.237 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -7.728 -9.244 -4.200 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -9.362 -6.794 -5.003 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -9.231 -8.154 -6.100 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -10.600 -9.344 -4.798 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -9.598 -9.114 -3.446 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -10.817 -7.987 -3.801 1.00 0.00 H new ATOM 114 N LYS A 8 -6.615 -3.048 -3.678 1.00 0.00 N ATOM 115 CA LYS A 8 -6.064 -1.742 -4.115 1.00 0.00 C ATOM 116 C LYS A 8 -5.499 -0.995 -2.902 1.00 0.00 C ATOM 117 O LYS A 8 -4.429 -0.420 -2.971 1.00 0.00 O ATOM 118 CB LYS A 8 -7.220 -0.980 -4.780 1.00 0.00 C ATOM 119 CG LYS A 8 -8.316 -0.671 -3.761 1.00 0.00 C ATOM 120 CD LYS A 8 -8.091 0.727 -3.177 1.00 0.00 C ATOM 121 CE LYS A 8 -8.028 1.752 -4.311 1.00 0.00 C ATOM 122 NZ LYS A 8 -6.656 2.327 -4.233 1.00 0.00 N ATOM 0 H LYS A 8 -7.566 -3.253 -3.985 1.00 0.00 H new ATOM 0 HA LYS A 8 -5.244 -1.854 -4.824 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -6.849 -0.052 -5.215 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -7.632 -1.573 -5.597 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -9.295 -0.725 -4.237 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -8.307 -1.415 -2.965 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -8.898 0.979 -2.489 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -7.165 0.748 -2.603 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -8.205 1.282 -5.278 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -8.787 2.524 -4.188 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -6.643 3.258 -4.696 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -6.380 2.433 -3.236 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -5.986 1.692 -4.712 1.00 0.00 H new ATOM 136 N ALA A 9 -6.170 -1.017 -1.773 1.00 0.00 N ATOM 137 CA ALA A 9 -5.591 -0.310 -0.593 1.00 0.00 C ATOM 138 C ALA A 9 -4.428 -1.130 -0.031 1.00 0.00 C ATOM 139 O ALA A 9 -3.398 -0.588 0.318 1.00 0.00 O ATOM 140 CB ALA A 9 -6.715 -0.173 0.435 1.00 0.00 C ATOM 0 H ALA A 9 -7.066 -1.480 -1.622 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.203 0.673 -0.859 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -6.338 0.340 1.320 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -7.535 0.402 0.004 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -7.074 -1.163 0.715 1.00 0.00 H new ATOM 146 N ALA A 10 -4.562 -2.434 0.050 1.00 0.00 N ATOM 147 CA ALA A 10 -3.428 -3.240 0.578 1.00 0.00 C ATOM 148 C ALA A 10 -2.145 -2.882 -0.174 1.00 0.00 C ATOM 149 O ALA A 10 -1.173 -2.441 0.411 1.00 0.00 O ATOM 150 CB ALA A 10 -3.806 -4.698 0.320 1.00 0.00 C ATOM 0 H ALA A 10 -5.392 -2.961 -0.222 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.250 -3.054 1.637 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.012 -5.350 0.685 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -4.735 -4.931 0.841 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -3.941 -4.855 -0.750 1.00 0.00 H new ATOM 156 N HIS A 11 -2.127 -3.065 -1.470 1.00 0.00 N ATOM 157 CA HIS A 11 -0.894 -2.732 -2.235 1.00 0.00 C ATOM 158 C HIS A 11 -0.681 -1.211 -2.278 1.00 0.00 C ATOM 159 O HIS A 11 0.439 -0.746 -2.362 1.00 0.00 O ATOM 160 CB HIS A 11 -1.087 -3.330 -3.639 1.00 0.00 C ATOM 161 CG HIS A 11 -1.846 -2.377 -4.521 1.00 0.00 C ATOM 162 ND1 HIS A 11 -1.347 -1.131 -4.864 1.00 0.00 N ATOM 163 CD2 HIS A 11 -3.057 -2.485 -5.156 1.00 0.00 C ATOM 164 CE1 HIS A 11 -2.247 -0.544 -5.674 1.00 0.00 C ATOM 165 NE2 HIS A 11 -3.308 -1.326 -5.885 1.00 0.00 N ATOM 0 H HIS A 11 -2.904 -3.426 -2.023 1.00 0.00 H new ATOM 0 HA HIS A 11 -0.001 -3.146 -1.767 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -0.116 -3.550 -4.083 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -1.626 -4.275 -3.567 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -3.715 -3.339 -5.099 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -2.126 0.440 -6.101 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -4.127 -1.119 -6.457 1.00 0.00 H new ATOM 173 N VAL A 12 -1.728 -0.421 -2.197 1.00 0.00 N ATOM 174 CA VAL A 12 -1.522 1.056 -2.211 1.00 0.00 C ATOM 175 C VAL A 12 -0.754 1.461 -0.950 1.00 0.00 C ATOM 176 O VAL A 12 0.349 1.967 -1.015 1.00 0.00 O ATOM 177 CB VAL A 12 -2.932 1.667 -2.224 1.00 0.00 C ATOM 178 CG1 VAL A 12 -2.921 3.045 -1.553 1.00 0.00 C ATOM 179 CG2 VAL A 12 -3.405 1.823 -3.671 1.00 0.00 C ATOM 0 H VAL A 12 -2.697 -0.731 -2.123 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.945 1.398 -3.070 1.00 0.00 H new ATOM 0 HB VAL A 12 -3.606 1.007 -1.678 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -3.926 3.466 -1.570 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -2.587 2.944 -0.520 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -2.242 3.706 -2.091 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -4.405 2.256 -3.682 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -2.720 2.478 -4.209 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -3.427 0.846 -4.154 1.00 0.00 H new ATOM 189 N GLY A 13 -1.329 1.231 0.199 1.00 0.00 N ATOM 190 CA GLY A 13 -0.634 1.590 1.464 1.00 0.00 C ATOM 191 C GLY A 13 0.651 0.771 1.584 1.00 0.00 C ATOM 192 O GLY A 13 1.636 1.222 2.135 1.00 0.00 O ATOM 0 H GLY A 13 -2.251 0.810 0.315 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -0.403 2.655 1.476 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -1.284 1.396 2.317 1.00 0.00 H new ATOM 196 N LYS A 14 0.652 -0.432 1.072 1.00 0.00 N ATOM 197 CA LYS A 14 1.880 -1.273 1.160 1.00 0.00 C ATOM 198 C LYS A 14 3.035 -0.602 0.411 1.00 0.00 C ATOM 199 O LYS A 14 4.075 -0.323 0.977 1.00 0.00 O ATOM 200 CB LYS A 14 1.506 -2.598 0.497 1.00 0.00 C ATOM 201 CG LYS A 14 0.869 -3.526 1.534 1.00 0.00 C ATOM 202 CD LYS A 14 1.950 -4.057 2.477 1.00 0.00 C ATOM 203 CE LYS A 14 1.323 -4.398 3.832 1.00 0.00 C ATOM 204 NZ LYS A 14 1.327 -5.886 3.893 1.00 0.00 N ATOM 0 H LYS A 14 -0.141 -0.866 0.599 1.00 0.00 H new ATOM 0 HA LYS A 14 2.209 -1.415 2.189 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.812 -2.422 -0.325 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.393 -3.066 0.070 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.109 -2.988 2.101 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.367 -4.355 1.036 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.419 -4.943 2.048 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.735 -3.311 2.605 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.897 -3.968 4.652 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.310 -4.002 3.909 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.912 -6.198 4.794 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.767 -6.267 3.104 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 2.305 -6.234 3.824 1.00 0.00 H new ATOM 218 N HIS A 15 2.865 -0.337 -0.858 1.00 0.00 N ATOM 219 CA HIS A 15 3.961 0.315 -1.629 1.00 0.00 C ATOM 220 C HIS A 15 4.187 1.742 -1.116 1.00 0.00 C ATOM 221 O HIS A 15 5.301 2.223 -1.063 1.00 0.00 O ATOM 222 CB HIS A 15 3.490 0.307 -3.090 1.00 0.00 C ATOM 223 CG HIS A 15 2.592 1.485 -3.362 1.00 0.00 C ATOM 224 ND1 HIS A 15 3.047 2.792 -3.297 1.00 0.00 N ATOM 225 CD2 HIS A 15 1.267 1.566 -3.714 1.00 0.00 C ATOM 226 CE1 HIS A 15 2.013 3.597 -3.603 1.00 0.00 C ATOM 227 NE2 HIS A 15 0.904 2.901 -3.866 1.00 0.00 N ATOM 0 H HIS A 15 2.019 -0.543 -1.390 1.00 0.00 H new ATOM 0 HA HIS A 15 4.913 -0.204 -1.523 1.00 0.00 H new ATOM 0 HB2 HIS A 15 4.352 0.338 -3.756 1.00 0.00 H new ATOM 0 HB3 HIS A 15 2.957 -0.620 -3.301 1.00 0.00 H new ATOM 0 HD2 HIS A 15 0.607 0.722 -3.852 1.00 0.00 H new ATOM 0 HE1 HIS A 15 2.073 4.675 -3.632 1.00 0.00 H new ATOM 0 HE2 HIS A 15 -0.012 3.269 -4.123 1.00 0.00 H new ATOM 235 N VAL A 16 3.140 2.419 -0.727 1.00 0.00 N ATOM 236 CA VAL A 16 3.306 3.807 -0.208 1.00 0.00 C ATOM 237 C VAL A 16 4.169 3.783 1.057 1.00 0.00 C ATOM 238 O VAL A 16 5.254 4.331 1.093 1.00 0.00 O ATOM 239 CB VAL A 16 1.886 4.289 0.109 1.00 0.00 C ATOM 240 CG1 VAL A 16 1.941 5.452 1.104 1.00 0.00 C ATOM 241 CG2 VAL A 16 1.210 4.761 -1.179 1.00 0.00 C ATOM 0 H VAL A 16 2.181 2.073 -0.746 1.00 0.00 H new ATOM 0 HA VAL A 16 3.800 4.466 -0.922 1.00 0.00 H new ATOM 0 HB VAL A 16 1.318 3.467 0.545 1.00 0.00 H new ATOM 0 HG11 VAL A 16 0.929 5.790 1.325 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.422 5.121 2.024 1.00 0.00 H new ATOM 0 HG13 VAL A 16 2.512 6.274 0.672 1.00 0.00 H new ATOM 0 HG21 VAL A 16 0.200 5.104 -0.955 1.00 0.00 H new ATOM 0 HG22 VAL A 16 1.784 5.580 -1.612 1.00 0.00 H new ATOM 0 HG23 VAL A 16 1.164 3.935 -1.889 1.00 0.00 H new ATOM 251 N GLY A 17 3.697 3.145 2.094 1.00 0.00 N ATOM 252 CA GLY A 17 4.490 3.080 3.353 1.00 0.00 C ATOM 253 C GLY A 17 5.839 2.419 3.069 1.00 0.00 C ATOM 254 O GLY A 17 6.858 2.796 3.609 1.00 0.00 O ATOM 0 H GLY A 17 2.797 2.666 2.123 1.00 0.00 H new ATOM 0 HA2 GLY A 17 4.641 4.083 3.753 1.00 0.00 H new ATOM 0 HA3 GLY A 17 3.947 2.513 4.109 1.00 0.00 H new ATOM 258 N LYS A 18 5.863 1.432 2.223 1.00 0.00 N ATOM 259 CA LYS A 18 7.159 0.770 1.923 1.00 0.00 C ATOM 260 C LYS A 18 8.009 1.678 1.031 1.00 0.00 C ATOM 261 O LYS A 18 8.988 2.270 1.467 1.00 0.00 O ATOM 262 CB LYS A 18 6.789 -0.522 1.192 1.00 0.00 C ATOM 263 CG LYS A 18 8.057 -1.194 0.661 1.00 0.00 C ATOM 264 CD LYS A 18 7.760 -1.850 -0.689 1.00 0.00 C ATOM 265 CE LYS A 18 7.741 -0.781 -1.784 1.00 0.00 C ATOM 266 NZ LYS A 18 8.172 -1.490 -3.021 1.00 0.00 N ATOM 0 H LYS A 18 5.052 1.058 1.731 1.00 0.00 H new ATOM 0 HA LYS A 18 7.743 0.567 2.821 1.00 0.00 H new ATOM 0 HB2 LYS A 18 6.264 -1.197 1.868 1.00 0.00 H new ATOM 0 HB3 LYS A 18 6.109 -0.304 0.368 1.00 0.00 H new ATOM 0 HG2 LYS A 18 8.853 -0.458 0.552 1.00 0.00 H new ATOM 0 HG3 LYS A 18 8.410 -1.942 1.371 1.00 0.00 H new ATOM 0 HD2 LYS A 18 8.516 -2.602 -0.914 1.00 0.00 H new ATOM 0 HD3 LYS A 18 6.800 -2.364 -0.652 1.00 0.00 H new ATOM 0 HE2 LYS A 18 6.745 -0.353 -1.901 1.00 0.00 H new ATOM 0 HE3 LYS A 18 8.415 0.041 -1.545 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 8.184 -0.822 -3.818 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 9.126 -1.881 -2.883 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 7.508 -2.263 -3.227 1.00 0.00 H new ATOM 280 N ALA A 19 7.636 1.802 -0.213 1.00 0.00 N ATOM 281 CA ALA A 19 8.405 2.676 -1.136 1.00 0.00 C ATOM 282 C ALA A 19 8.822 3.949 -0.404 1.00 0.00 C ATOM 283 O ALA A 19 9.889 4.473 -0.618 1.00 0.00 O ATOM 284 CB ALA A 19 7.435 3.006 -2.269 1.00 0.00 C ATOM 0 H ALA A 19 6.830 1.334 -0.628 1.00 0.00 H new ATOM 0 HA ALA A 19 9.313 2.200 -1.507 1.00 0.00 H new ATOM 0 HB1 ALA A 19 7.930 3.651 -2.995 1.00 0.00 H new ATOM 0 HB2 ALA A 19 7.119 2.084 -2.758 1.00 0.00 H new ATOM 0 HB3 ALA A 19 6.563 3.519 -1.863 1.00 0.00 H new ATOM 290 N ALA A 20 7.984 4.441 0.465 1.00 0.00 N ATOM 291 CA ALA A 20 8.329 5.682 1.216 1.00 0.00 C ATOM 292 C ALA A 20 9.075 5.350 2.515 1.00 0.00 C ATOM 293 O ALA A 20 10.147 5.861 2.768 1.00 0.00 O ATOM 294 CB ALA A 20 6.985 6.342 1.525 1.00 0.00 C ATOM 0 H ALA A 20 7.074 4.038 0.688 1.00 0.00 H new ATOM 0 HA ALA A 20 8.988 6.333 0.641 1.00 0.00 H new ATOM 0 HB1 ALA A 20 7.152 7.266 2.079 1.00 0.00 H new ATOM 0 HB2 ALA A 20 6.467 6.566 0.593 1.00 0.00 H new ATOM 0 HB3 ALA A 20 6.376 5.665 2.124 1.00 0.00 H new ATOM 300 N LEU A 21 8.517 4.514 3.351 1.00 0.00 N ATOM 301 CA LEU A 21 9.207 4.183 4.633 1.00 0.00 C ATOM 302 C LEU A 21 10.208 3.033 4.446 1.00 0.00 C ATOM 303 O LEU A 21 11.289 3.062 5.000 1.00 0.00 O ATOM 304 CB LEU A 21 8.098 3.795 5.618 1.00 0.00 C ATOM 305 CG LEU A 21 8.613 3.955 7.050 1.00 0.00 C ATOM 306 CD1 LEU A 21 7.428 4.069 8.010 1.00 0.00 C ATOM 307 CD2 LEU A 21 9.457 2.734 7.425 1.00 0.00 C ATOM 0 H LEU A 21 7.621 4.049 3.204 1.00 0.00 H new ATOM 0 HA LEU A 21 9.787 5.030 5.000 1.00 0.00 H new ATOM 0 HB2 LEU A 21 7.221 4.424 5.462 1.00 0.00 H new ATOM 0 HB3 LEU A 21 7.786 2.765 5.445 1.00 0.00 H new ATOM 0 HG LEU A 21 9.223 4.856 7.119 1.00 0.00 H new ATOM 0 HD11 LEU A 21 7.796 4.183 9.030 1.00 0.00 H new ATOM 0 HD12 LEU A 21 6.825 4.937 7.742 1.00 0.00 H new ATOM 0 HD13 LEU A 21 6.817 3.169 7.943 1.00 0.00 H new ATOM 0 HD21 LEU A 21 9.825 2.846 8.445 1.00 0.00 H new ATOM 0 HD22 LEU A 21 8.846 1.834 7.356 1.00 0.00 H new ATOM 0 HD23 LEU A 21 10.302 2.652 6.741 1.00 0.00 H new ATOM 319 N THR A 22 9.885 2.020 3.676 1.00 0.00 N ATOM 320 CA THR A 22 10.875 0.912 3.499 1.00 0.00 C ATOM 321 C THR A 22 12.210 1.491 3.048 1.00 0.00 C ATOM 322 O THR A 22 13.261 1.037 3.454 1.00 0.00 O ATOM 323 CB THR A 22 10.328 -0.016 2.410 1.00 0.00 C ATOM 324 OG1 THR A 22 9.210 -0.731 2.911 1.00 0.00 O ATOM 325 CG2 THR A 22 11.414 -1.014 2.003 1.00 0.00 C ATOM 0 H THR A 22 9.003 1.913 3.175 1.00 0.00 H new ATOM 0 HA THR A 22 11.025 0.371 4.433 1.00 0.00 H new ATOM 0 HB THR A 22 10.027 0.579 1.548 1.00 0.00 H new ATOM 0 HG1 THR A 22 9.489 -1.634 3.171 1.00 0.00 H new ATOM 0 HG21 THR A 22 11.028 -1.676 1.228 1.00 0.00 H new ATOM 0 HG22 THR A 22 12.280 -0.474 1.620 1.00 0.00 H new ATOM 0 HG23 THR A 22 11.709 -1.604 2.870 1.00 0.00 H new ATOM 333 N HIS A 23 12.185 2.489 2.207 1.00 0.00 N ATOM 334 CA HIS A 23 13.475 3.072 1.744 1.00 0.00 C ATOM 335 C HIS A 23 13.266 4.171 0.698 1.00 0.00 C ATOM 336 O HIS A 23 14.159 4.473 -0.068 1.00 0.00 O ATOM 337 CB HIS A 23 14.261 1.902 1.141 1.00 0.00 C ATOM 338 CG HIS A 23 13.353 1.005 0.333 1.00 0.00 C ATOM 339 ND1 HIS A 23 12.073 1.378 -0.052 1.00 0.00 N ATOM 340 CD2 HIS A 23 13.540 -0.258 -0.172 1.00 0.00 C ATOM 341 CE1 HIS A 23 11.547 0.359 -0.755 1.00 0.00 C ATOM 342 NE2 HIS A 23 12.399 -0.664 -0.859 1.00 0.00 N ATOM 0 H HIS A 23 11.342 2.920 1.826 1.00 0.00 H new ATOM 0 HA HIS A 23 14.005 3.544 2.571 1.00 0.00 H new ATOM 0 HB2 HIS A 23 15.061 2.284 0.506 1.00 0.00 H new ATOM 0 HB3 HIS A 23 14.733 1.327 1.937 1.00 0.00 H new ATOM 0 HD2 HIS A 23 14.437 -0.848 -0.054 1.00 0.00 H new ATOM 0 HE1 HIS A 23 10.556 0.367 -1.183 1.00 0.00 H new ATOM 0 HE2 HIS A 23 12.247 -1.551 -1.338 1.00 0.00 H new ATOM 350 N TYR A 24 12.117 4.796 0.662 1.00 0.00 N ATOM 351 CA TYR A 24 11.915 5.890 -0.336 1.00 0.00 C ATOM 352 C TYR A 24 12.201 5.351 -1.732 1.00 0.00 C ATOM 353 O TYR A 24 12.451 6.088 -2.664 1.00 0.00 O ATOM 354 CB TYR A 24 12.917 6.990 0.046 1.00 0.00 C ATOM 355 CG TYR A 24 13.322 6.826 1.492 1.00 0.00 C ATOM 356 CD1 TYR A 24 12.409 7.122 2.507 1.00 0.00 C ATOM 357 CD2 TYR A 24 14.604 6.370 1.809 1.00 0.00 C ATOM 358 CE1 TYR A 24 12.780 6.966 3.848 1.00 0.00 C ATOM 359 CE2 TYR A 24 14.980 6.216 3.149 1.00 0.00 C ATOM 360 CZ TYR A 24 14.068 6.516 4.169 1.00 0.00 C ATOM 361 OH TYR A 24 14.436 6.365 5.490 1.00 0.00 O ATOM 0 H TYR A 24 11.321 4.601 1.270 1.00 0.00 H new ATOM 0 HA TYR A 24 10.896 6.276 -0.336 1.00 0.00 H new ATOM 0 HB2 TYR A 24 13.796 6.935 -0.597 1.00 0.00 H new ATOM 0 HB3 TYR A 24 12.470 7.972 -0.108 1.00 0.00 H new ATOM 0 HD1 TYR A 24 11.418 7.471 2.258 1.00 0.00 H new ATOM 0 HD2 TYR A 24 15.305 6.136 1.021 1.00 0.00 H new ATOM 0 HE1 TYR A 24 12.075 7.192 4.634 1.00 0.00 H new ATOM 0 HE2 TYR A 24 15.972 5.866 3.396 1.00 0.00 H new ATOM 0 HH TYR A 24 15.361 6.044 5.537 1.00 0.00 H new ATOM 371 N LEU A 25 12.164 4.058 -1.871 1.00 0.00 N ATOM 372 CA LEU A 25 12.431 3.438 -3.201 1.00 0.00 C ATOM 373 C LEU A 25 11.113 3.167 -3.933 1.00 0.00 C ATOM 374 O LEU A 25 10.780 2.034 -4.218 1.00 0.00 O ATOM 375 CB LEU A 25 13.151 2.126 -2.890 1.00 0.00 C ATOM 376 CG LEU A 25 14.373 1.985 -3.799 1.00 0.00 C ATOM 377 CD1 LEU A 25 15.643 2.272 -2.996 1.00 0.00 C ATOM 378 CD2 LEU A 25 14.432 0.560 -4.354 1.00 0.00 C ATOM 0 H LEU A 25 11.960 3.399 -1.120 1.00 0.00 H new ATOM 0 HA LEU A 25 13.025 4.085 -3.846 1.00 0.00 H new ATOM 0 HB2 LEU A 25 13.458 2.107 -1.844 1.00 0.00 H new ATOM 0 HB3 LEU A 25 12.475 1.284 -3.039 1.00 0.00 H new ATOM 0 HG LEU A 25 14.297 2.694 -4.623 1.00 0.00 H new ATOM 0 HD11 LEU A 25 16.514 2.171 -3.644 1.00 0.00 H new ATOM 0 HD12 LEU A 25 15.601 3.286 -2.599 1.00 0.00 H new ATOM 0 HD13 LEU A 25 15.720 1.563 -2.172 1.00 0.00 H new ATOM 0 HD21 LEU A 25 15.302 0.458 -5.002 1.00 0.00 H new ATOM 0 HD22 LEU A 25 14.508 -0.149 -3.529 1.00 0.00 H new ATOM 0 HD23 LEU A 25 13.527 0.355 -4.926 1.00 0.00 H new HETATM 390 N NH2 A 26 10.343 4.171 -4.251 1.00 0.00 N TER 393 NH2 A 26