USER MOD reduce.3.24.130724 H: found=0, std=0, add=199, rem=0, adj=5 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 Single : A 1 GLY N :NH3+ 175:sc= 0 (180deg=-0.0194) 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 :FLIP no HD1:sc= -2.02 F(o=-2.9!,f=-2) 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=-0.00024) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= -1.3! USER MOD Single : A 23 HIS : no HD1:sc= 0 X(o=0,f=-0.015) USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -18.308 -6.037 -0.607 1.00 0.00 N ATOM 2 CA GLY A 1 -18.137 -5.712 -2.053 1.00 0.00 C ATOM 3 C GLY A 1 -17.111 -4.589 -2.206 1.00 0.00 C ATOM 4 O GLY A 1 -17.304 -3.658 -2.963 1.00 0.00 O ATOM 0 H1 GLY A 1 -19.066 -6.740 -0.497 1.00 0.00 H new ATOM 0 H2 GLY A 1 -17.419 -6.424 -0.231 1.00 0.00 H new ATOM 0 H3 GLY A 1 -18.558 -5.173 -0.084 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -17.808 -6.596 -2.599 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -19.091 -5.408 -2.484 1.00 0.00 H new ATOM 10 N TRP A 2 -16.021 -4.665 -1.491 1.00 0.00 N ATOM 11 CA TRP A 2 -14.983 -3.600 -1.598 1.00 0.00 C ATOM 12 C TRP A 2 -13.622 -4.219 -1.928 1.00 0.00 C ATOM 13 O TRP A 2 -12.596 -3.774 -1.452 1.00 0.00 O ATOM 14 CB TRP A 2 -14.952 -2.939 -0.219 1.00 0.00 C ATOM 15 CG TRP A 2 -15.355 -1.506 -0.345 1.00 0.00 C ATOM 16 CD1 TRP A 2 -14.550 -0.447 -0.096 1.00 0.00 C ATOM 17 CD2 TRP A 2 -16.644 -0.955 -0.745 1.00 0.00 C ATOM 18 NE1 TRP A 2 -15.261 0.718 -0.317 1.00 0.00 N ATOM 19 CE2 TRP A 2 -16.557 0.458 -0.719 1.00 0.00 C ATOM 20 CE3 TRP A 2 -17.868 -1.538 -1.124 1.00 0.00 C ATOM 21 CZ2 TRP A 2 -17.646 1.263 -1.057 1.00 0.00 C ATOM 22 CZ3 TRP A 2 -18.966 -0.731 -1.464 1.00 0.00 C ATOM 23 CH2 TRP A 2 -18.855 0.667 -1.431 1.00 0.00 C ATOM 0 H TRP A 2 -15.805 -5.418 -0.838 1.00 0.00 H new ATOM 0 HA TRP A 2 -15.205 -2.884 -2.389 1.00 0.00 H new ATOM 0 HB2 TRP A 2 -15.627 -3.459 0.461 1.00 0.00 H new ATOM 0 HB3 TRP A 2 -13.952 -3.010 0.208 1.00 0.00 H new ATOM 0 HD1 TRP A 2 -13.520 -0.503 0.223 1.00 0.00 H new ATOM 0 HE1 TRP A 2 -14.876 1.655 -0.198 1.00 0.00 H new ATOM 0 HE3 TRP A 2 -17.963 -2.613 -1.154 1.00 0.00 H new ATOM 0 HZ2 TRP A 2 -17.556 2.339 -1.030 1.00 0.00 H new ATOM 0 HZ3 TRP A 2 -19.901 -1.189 -1.752 1.00 0.00 H new ATOM 0 HH2 TRP A 2 -19.702 1.283 -1.694 1.00 0.00 H new ATOM 34 N GLY A 3 -13.605 -5.241 -2.739 1.00 0.00 N ATOM 35 CA GLY A 3 -12.310 -5.885 -3.098 1.00 0.00 C ATOM 36 C GLY A 3 -11.269 -4.806 -3.400 1.00 0.00 C ATOM 37 O GLY A 3 -10.122 -4.911 -3.011 1.00 0.00 O ATOM 0 H GLY A 3 -14.431 -5.658 -3.168 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -11.967 -6.517 -2.279 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -12.442 -6.531 -3.966 1.00 0.00 H new ATOM 41 N SER A 4 -11.657 -3.769 -4.090 1.00 0.00 N ATOM 42 CA SER A 4 -10.688 -2.685 -4.415 1.00 0.00 C ATOM 43 C SER A 4 -9.875 -2.315 -3.171 1.00 0.00 C ATOM 44 O SER A 4 -8.791 -2.816 -2.963 1.00 0.00 O ATOM 45 CB SER A 4 -11.548 -1.504 -4.864 1.00 0.00 C ATOM 46 OG SER A 4 -11.808 -1.617 -6.257 1.00 0.00 O ATOM 0 H SER A 4 -12.603 -3.626 -4.443 1.00 0.00 H new ATOM 0 HA SER A 4 -9.976 -2.984 -5.184 1.00 0.00 H new ATOM 0 HB2 SER A 4 -12.485 -1.489 -4.307 1.00 0.00 H new ATOM 0 HB3 SER A 4 -11.036 -0.565 -4.653 1.00 0.00 H new ATOM 0 HG SER A 4 -12.361 -0.862 -6.549 1.00 0.00 H new ATOM 52 N PHE A 5 -10.397 -1.441 -2.349 1.00 0.00 N ATOM 53 CA PHE A 5 -9.670 -1.025 -1.113 1.00 0.00 C ATOM 54 C PHE A 5 -8.897 -2.205 -0.524 1.00 0.00 C ATOM 55 O PHE A 5 -7.734 -2.092 -0.201 1.00 0.00 O ATOM 56 CB PHE A 5 -10.763 -0.566 -0.148 1.00 0.00 C ATOM 57 CG PHE A 5 -11.045 0.900 -0.367 1.00 0.00 C ATOM 58 CD1 PHE A 5 -11.024 1.431 -1.664 1.00 0.00 C ATOM 59 CD2 PHE A 5 -11.327 1.730 0.726 1.00 0.00 C ATOM 60 CE1 PHE A 5 -11.285 2.793 -1.867 1.00 0.00 C ATOM 61 CE2 PHE A 5 -11.589 3.092 0.522 1.00 0.00 C ATOM 62 CZ PHE A 5 -11.568 3.623 -0.774 1.00 0.00 C ATOM 0 H PHE A 5 -11.304 -0.994 -2.483 1.00 0.00 H new ATOM 0 HA PHE A 5 -8.941 -0.239 -1.311 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -11.670 -1.149 -0.306 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -10.449 -0.737 0.882 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -10.807 0.791 -2.506 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -11.343 1.321 1.725 1.00 0.00 H new ATOM 0 HE1 PHE A 5 -11.268 3.203 -2.866 1.00 0.00 H new ATOM 0 HE2 PHE A 5 -11.807 3.732 1.364 1.00 0.00 H new ATOM 0 HZ PHE A 5 -11.770 4.672 -0.931 1.00 0.00 H new ATOM 72 N PHE A 6 -9.522 -3.340 -0.390 1.00 0.00 N ATOM 73 CA PHE A 6 -8.796 -4.512 0.171 1.00 0.00 C ATOM 74 C PHE A 6 -7.399 -4.593 -0.446 1.00 0.00 C ATOM 75 O PHE A 6 -6.412 -4.252 0.180 1.00 0.00 O ATOM 76 CB PHE A 6 -9.634 -5.729 -0.220 1.00 0.00 C ATOM 77 CG PHE A 6 -9.949 -6.541 1.013 1.00 0.00 C ATOM 78 CD1 PHE A 6 -10.961 -6.122 1.888 1.00 0.00 C ATOM 79 CD2 PHE A 6 -9.231 -7.713 1.284 1.00 0.00 C ATOM 80 CE1 PHE A 6 -11.254 -6.875 3.033 1.00 0.00 C ATOM 81 CE2 PHE A 6 -9.524 -8.467 2.429 1.00 0.00 C ATOM 82 CZ PHE A 6 -10.536 -8.047 3.303 1.00 0.00 C ATOM 0 H PHE A 6 -10.496 -3.507 -0.642 1.00 0.00 H new ATOM 0 HA PHE A 6 -8.668 -4.448 1.252 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -10.557 -5.408 -0.703 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -9.092 -6.340 -0.942 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -11.515 -5.219 1.680 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -8.451 -8.036 0.610 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -12.033 -6.552 3.707 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -8.970 -9.371 2.637 1.00 0.00 H new ATOM 0 HZ PHE A 6 -10.762 -8.627 4.185 1.00 0.00 H new ATOM 92 N LYS A 7 -7.305 -5.020 -1.673 1.00 0.00 N ATOM 93 CA LYS A 7 -5.968 -5.100 -2.322 1.00 0.00 C ATOM 94 C LYS A 7 -5.541 -3.712 -2.790 1.00 0.00 C ATOM 95 O LYS A 7 -4.417 -3.296 -2.589 1.00 0.00 O ATOM 96 CB LYS A 7 -6.150 -6.045 -3.509 1.00 0.00 C ATOM 97 CG LYS A 7 -6.703 -7.383 -3.017 1.00 0.00 C ATOM 98 CD LYS A 7 -5.773 -8.515 -3.460 1.00 0.00 C ATOM 99 CE LYS A 7 -6.410 -9.864 -3.118 1.00 0.00 C ATOM 100 NZ LYS A 7 -5.290 -10.696 -2.598 1.00 0.00 N ATOM 0 H LYS A 7 -8.091 -5.316 -2.252 1.00 0.00 H new ATOM 0 HA LYS A 7 -5.195 -5.462 -1.644 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -6.831 -5.604 -4.237 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -5.197 -6.198 -4.015 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -6.791 -7.375 -1.931 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -7.704 -7.544 -3.417 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -5.589 -8.450 -4.532 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -4.807 -8.421 -2.964 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -7.197 -9.751 -2.373 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -6.866 -10.320 -3.997 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -5.648 -11.638 -2.341 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.559 -10.791 -3.331 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.880 -10.240 -1.758 1.00 0.00 H new ATOM 114 N LYS A 8 -6.431 -2.985 -3.401 1.00 0.00 N ATOM 115 CA LYS A 8 -6.075 -1.619 -3.863 1.00 0.00 C ATOM 116 C LYS A 8 -5.466 -0.831 -2.702 1.00 0.00 C ATOM 117 O LYS A 8 -4.417 -0.228 -2.832 1.00 0.00 O ATOM 118 CB LYS A 8 -7.396 -0.991 -4.307 1.00 0.00 C ATOM 119 CG LYS A 8 -7.113 0.218 -5.201 1.00 0.00 C ATOM 120 CD LYS A 8 -7.911 0.090 -6.501 1.00 0.00 C ATOM 121 CE LYS A 8 -7.201 0.863 -7.615 1.00 0.00 C ATOM 122 NZ LYS A 8 -8.264 1.158 -8.615 1.00 0.00 N ATOM 0 H LYS A 8 -7.388 -3.277 -3.600 1.00 0.00 H new ATOM 0 HA LYS A 8 -5.343 -1.626 -4.671 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -7.995 -1.724 -4.847 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -7.976 -0.685 -3.436 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -7.386 1.138 -4.684 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -6.047 0.280 -5.421 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -8.009 -0.960 -6.778 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -8.920 0.478 -6.361 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -6.751 1.780 -7.235 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -6.397 0.273 -8.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -7.855 1.687 -9.411 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -8.669 0.266 -8.964 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -9.012 1.727 -8.169 1.00 0.00 H new ATOM 136 N ALA A 9 -6.102 -0.845 -1.560 1.00 0.00 N ATOM 137 CA ALA A 9 -5.531 -0.098 -0.400 1.00 0.00 C ATOM 138 C ALA A 9 -4.358 -0.882 0.185 1.00 0.00 C ATOM 139 O ALA A 9 -3.317 -0.330 0.479 1.00 0.00 O ATOM 140 CB ALA A 9 -6.664 0.029 0.619 1.00 0.00 C ATOM 0 H ALA A 9 -6.979 -1.334 -1.381 1.00 0.00 H new ATOM 0 HA ALA A 9 -5.156 0.884 -0.688 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -6.306 0.569 1.495 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -7.496 0.573 0.172 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -6.998 -0.965 0.917 1.00 0.00 H new ATOM 146 N ALA A 10 -4.509 -2.169 0.344 1.00 0.00 N ATOM 147 CA ALA A 10 -3.385 -2.974 0.894 1.00 0.00 C ATOM 148 C ALA A 10 -2.172 -2.841 -0.026 1.00 0.00 C ATOM 149 O ALA A 10 -1.067 -2.596 0.415 1.00 0.00 O ATOM 150 CB ALA A 10 -3.895 -4.415 0.916 1.00 0.00 C ATOM 0 H ALA A 10 -5.355 -2.693 0.119 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.078 -2.647 1.888 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.118 -5.070 1.311 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -4.780 -4.478 1.550 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -4.151 -4.726 -0.097 1.00 0.00 H new ATOM 156 N HIS A 11 -2.376 -2.986 -1.307 1.00 0.00 N ATOM 157 CA HIS A 11 -1.243 -2.853 -2.261 1.00 0.00 C ATOM 158 C HIS A 11 -0.786 -1.395 -2.315 1.00 0.00 C ATOM 159 O HIS A 11 0.387 -1.106 -2.446 1.00 0.00 O ATOM 160 CB HIS A 11 -1.805 -3.294 -3.614 1.00 0.00 C ATOM 161 CG HIS A 11 -1.993 -4.785 -3.616 1.00 0.00 C ATOM 162 ND1 HIS A 11 -2.946 -5.589 -4.194 1.00 0.00 N flip ATOM 163 CD2 HIS A 11 -1.125 -5.641 -2.958 1.00 0.00 C flip ATOM 164 CE1 HIS A 11 -2.675 -6.921 -3.900 1.00 0.00 C flip ATOM 165 NE2 HIS A 11 -1.569 -6.898 -3.153 1.00 0.00 N flip ATOM 0 H HIS A 11 -3.280 -3.191 -1.733 1.00 0.00 H new ATOM 0 HA HIS A 11 -0.379 -3.452 -1.972 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -2.756 -2.797 -3.804 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -1.126 -3.001 -4.415 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -0.252 -5.353 -2.392 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -3.239 -7.788 -4.210 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -1.116 -7.730 -2.776 1.00 0.00 H new ATOM 173 N VAL A 12 -1.704 -0.470 -2.208 1.00 0.00 N ATOM 174 CA VAL A 12 -1.313 0.968 -2.246 1.00 0.00 C ATOM 175 C VAL A 12 -0.635 1.354 -0.930 1.00 0.00 C ATOM 176 O VAL A 12 0.422 1.954 -0.916 1.00 0.00 O ATOM 177 CB VAL A 12 -2.624 1.736 -2.431 1.00 0.00 C ATOM 178 CG1 VAL A 12 -2.424 3.201 -2.033 1.00 0.00 C ATOM 179 CG2 VAL A 12 -3.051 1.665 -3.899 1.00 0.00 C ATOM 0 H VAL A 12 -2.702 -0.648 -2.097 1.00 0.00 H new ATOM 0 HA VAL A 12 -0.606 1.188 -3.046 1.00 0.00 H new ATOM 0 HB VAL A 12 -3.395 1.291 -1.801 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -3.359 3.745 -2.166 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -2.118 3.256 -0.988 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -1.653 3.647 -2.661 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -3.985 2.211 -4.033 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -2.277 2.110 -4.525 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -3.196 0.623 -4.186 1.00 0.00 H new ATOM 189 N GLY A 13 -1.231 1.008 0.178 1.00 0.00 N ATOM 190 CA GLY A 13 -0.617 1.348 1.491 1.00 0.00 C ATOM 191 C GLY A 13 0.688 0.567 1.651 1.00 0.00 C ATOM 192 O GLY A 13 1.642 1.045 2.233 1.00 0.00 O ATOM 0 H GLY A 13 -2.117 0.505 0.230 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -0.424 2.419 1.549 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -1.303 1.103 2.302 1.00 0.00 H new ATOM 196 N LYS A 14 0.737 -0.631 1.136 1.00 0.00 N ATOM 197 CA LYS A 14 1.982 -1.442 1.254 1.00 0.00 C ATOM 198 C LYS A 14 3.066 -0.876 0.334 1.00 0.00 C ATOM 199 O LYS A 14 4.167 -0.587 0.759 1.00 0.00 O ATOM 200 CB LYS A 14 1.584 -2.850 0.811 1.00 0.00 C ATOM 201 CG LYS A 14 0.798 -3.535 1.930 1.00 0.00 C ATOM 202 CD LYS A 14 1.710 -4.519 2.666 1.00 0.00 C ATOM 203 CE LYS A 14 0.903 -5.262 3.734 1.00 0.00 C ATOM 204 NZ LYS A 14 1.138 -4.499 4.992 1.00 0.00 N ATOM 0 H LYS A 14 -0.030 -1.083 0.639 1.00 0.00 H new ATOM 0 HA LYS A 14 2.386 -1.435 2.266 1.00 0.00 H new ATOM 0 HB2 LYS A 14 0.979 -2.800 -0.095 1.00 0.00 H new ATOM 0 HB3 LYS A 14 2.474 -3.431 0.569 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.412 -2.790 2.626 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.062 -4.060 1.516 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.141 -5.230 1.961 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.541 -3.986 3.128 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -0.157 -5.289 3.481 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.234 -6.296 3.831 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.617 -4.947 5.772 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.155 -4.496 5.211 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.807 -3.521 4.872 1.00 0.00 H new ATOM 218 N HIS A 15 2.762 -0.711 -0.925 1.00 0.00 N ATOM 219 CA HIS A 15 3.775 -0.159 -1.869 1.00 0.00 C ATOM 220 C HIS A 15 4.191 1.247 -1.427 1.00 0.00 C ATOM 221 O HIS A 15 5.361 1.574 -1.385 1.00 0.00 O ATOM 222 CB HIS A 15 3.067 -0.108 -3.224 1.00 0.00 C ATOM 223 CG HIS A 15 4.005 0.451 -4.259 1.00 0.00 C ATOM 224 ND1 HIS A 15 3.587 1.356 -5.223 1.00 0.00 N ATOM 225 CD2 HIS A 15 5.341 0.243 -4.494 1.00 0.00 C ATOM 226 CE1 HIS A 15 4.654 1.656 -5.985 1.00 0.00 C ATOM 227 NE2 HIS A 15 5.749 1.005 -5.585 1.00 0.00 N ATOM 0 H HIS A 15 1.857 -0.934 -1.340 1.00 0.00 H new ATOM 0 HA HIS A 15 4.681 -0.764 -1.907 1.00 0.00 H new ATOM 0 HB2 HIS A 15 2.742 -1.107 -3.514 1.00 0.00 H new ATOM 0 HB3 HIS A 15 2.173 0.511 -3.156 1.00 0.00 H new ATOM 0 HD2 HIS A 15 5.979 -0.412 -3.920 1.00 0.00 H new ATOM 0 HE1 HIS A 15 4.628 2.341 -6.820 1.00 0.00 H new ATOM 0 HE2 HIS A 15 6.683 1.055 -5.991 1.00 0.00 H new ATOM 235 N VAL A 16 3.242 2.078 -1.095 1.00 0.00 N ATOM 236 CA VAL A 16 3.583 3.460 -0.652 1.00 0.00 C ATOM 237 C VAL A 16 4.311 3.417 0.695 1.00 0.00 C ATOM 238 O VAL A 16 5.310 4.081 0.892 1.00 0.00 O ATOM 239 CB VAL A 16 2.239 4.175 -0.514 1.00 0.00 C ATOM 240 CG1 VAL A 16 2.437 5.494 0.236 1.00 0.00 C ATOM 241 CG2 VAL A 16 1.670 4.462 -1.905 1.00 0.00 C ATOM 0 H VAL A 16 2.246 1.860 -1.111 1.00 0.00 H new ATOM 0 HA VAL A 16 4.244 3.969 -1.354 1.00 0.00 H new ATOM 0 HB VAL A 16 1.546 3.542 0.040 1.00 0.00 H new ATOM 0 HG11 VAL A 16 1.479 6.004 0.334 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.844 5.292 1.227 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.130 6.127 -0.318 1.00 0.00 H new ATOM 0 HG21 VAL A 16 0.712 4.972 -1.808 1.00 0.00 H new ATOM 0 HG22 VAL A 16 2.364 5.095 -2.458 1.00 0.00 H new ATOM 0 HG23 VAL A 16 1.529 3.524 -2.441 1.00 0.00 H new ATOM 251 N GLY A 17 3.818 2.641 1.621 1.00 0.00 N ATOM 252 CA GLY A 17 4.484 2.556 2.951 1.00 0.00 C ATOM 253 C GLY A 17 5.921 2.066 2.773 1.00 0.00 C ATOM 254 O GLY A 17 6.859 2.669 3.254 1.00 0.00 O ATOM 0 H GLY A 17 2.984 2.063 1.514 1.00 0.00 H new ATOM 0 HA2 GLY A 17 4.479 3.533 3.435 1.00 0.00 H new ATOM 0 HA3 GLY A 17 3.935 1.875 3.602 1.00 0.00 H new ATOM 258 N LYS A 18 6.104 0.976 2.080 1.00 0.00 N ATOM 259 CA LYS A 18 7.484 0.451 1.872 1.00 0.00 C ATOM 260 C LYS A 18 8.287 1.416 0.996 1.00 0.00 C ATOM 261 O LYS A 18 9.480 1.574 1.162 1.00 0.00 O ATOM 262 CB LYS A 18 7.296 -0.889 1.161 1.00 0.00 C ATOM 263 CG LYS A 18 8.662 -1.528 0.906 1.00 0.00 C ATOM 264 CD LYS A 18 8.584 -2.430 -0.327 1.00 0.00 C ATOM 265 CE LYS A 18 9.623 -3.548 -0.210 1.00 0.00 C ATOM 266 NZ LYS A 18 10.302 -3.582 -1.535 1.00 0.00 N ATOM 0 H LYS A 18 5.360 0.427 1.649 1.00 0.00 H new ATOM 0 HA LYS A 18 8.031 0.341 2.809 1.00 0.00 H new ATOM 0 HB2 LYS A 18 6.680 -1.552 1.769 1.00 0.00 H new ATOM 0 HB3 LYS A 18 6.770 -0.742 0.218 1.00 0.00 H new ATOM 0 HG2 LYS A 18 9.415 -0.754 0.756 1.00 0.00 H new ATOM 0 HG3 LYS A 18 8.971 -2.109 1.775 1.00 0.00 H new ATOM 0 HD2 LYS A 18 7.585 -2.856 -0.416 1.00 0.00 H new ATOM 0 HD3 LYS A 18 8.763 -1.846 -1.230 1.00 0.00 H new ATOM 0 HE2 LYS A 18 10.333 -3.345 0.592 1.00 0.00 H new ATOM 0 HE3 LYS A 18 9.151 -4.504 0.016 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 11.030 -4.325 -1.533 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 9.603 -3.784 -2.278 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 10.748 -2.661 -1.720 1.00 0.00 H new ATOM 280 N ALA A 19 7.643 2.063 0.063 1.00 0.00 N ATOM 281 CA ALA A 19 8.370 3.015 -0.824 1.00 0.00 C ATOM 282 C ALA A 19 8.610 4.343 -0.098 1.00 0.00 C ATOM 283 O ALA A 19 9.624 4.986 -0.283 1.00 0.00 O ATOM 284 CB ALA A 19 7.446 3.222 -2.025 1.00 0.00 C ATOM 0 H ALA A 19 6.644 1.973 -0.123 1.00 0.00 H new ATOM 0 HA ALA A 19 9.348 2.635 -1.120 1.00 0.00 H new ATOM 0 HB1 ALA A 19 7.912 3.913 -2.727 1.00 0.00 H new ATOM 0 HB2 ALA A 19 7.271 2.266 -2.519 1.00 0.00 H new ATOM 0 HB3 ALA A 19 6.496 3.634 -1.686 1.00 0.00 H new ATOM 290 N ALA A 20 7.685 4.759 0.724 1.00 0.00 N ATOM 291 CA ALA A 20 7.866 6.048 1.453 1.00 0.00 C ATOM 292 C ALA A 20 8.435 5.796 2.853 1.00 0.00 C ATOM 293 O ALA A 20 8.946 6.692 3.495 1.00 0.00 O ATOM 294 CB ALA A 20 6.464 6.652 1.544 1.00 0.00 C ATOM 0 H ALA A 20 6.815 4.265 0.922 1.00 0.00 H new ATOM 0 HA ALA A 20 8.565 6.712 0.945 1.00 0.00 H new ATOM 0 HB1 ALA A 20 6.512 7.606 2.069 1.00 0.00 H new ATOM 0 HB2 ALA A 20 6.070 6.810 0.540 1.00 0.00 H new ATOM 0 HB3 ALA A 20 5.809 5.971 2.088 1.00 0.00 H new ATOM 300 N LEU A 21 8.353 4.586 3.330 1.00 0.00 N ATOM 301 CA LEU A 21 8.891 4.284 4.688 1.00 0.00 C ATOM 302 C LEU A 21 10.046 3.282 4.590 1.00 0.00 C ATOM 303 O LEU A 21 11.115 3.502 5.124 1.00 0.00 O ATOM 304 CB LEU A 21 7.717 3.676 5.456 1.00 0.00 C ATOM 305 CG LEU A 21 7.820 4.057 6.934 1.00 0.00 C ATOM 306 CD1 LEU A 21 6.418 4.274 7.505 1.00 0.00 C ATOM 307 CD2 LEU A 21 8.516 2.931 7.701 1.00 0.00 C ATOM 0 H LEU A 21 7.938 3.793 2.840 1.00 0.00 H new ATOM 0 HA LEU A 21 9.283 5.173 5.182 1.00 0.00 H new ATOM 0 HB2 LEU A 21 6.774 4.034 5.042 1.00 0.00 H new ATOM 0 HB3 LEU A 21 7.721 2.591 5.348 1.00 0.00 H new ATOM 0 HG LEU A 21 8.397 4.976 7.034 1.00 0.00 H new ATOM 0 HD11 LEU A 21 6.492 4.545 8.558 1.00 0.00 H new ATOM 0 HD12 LEU A 21 5.922 5.076 6.958 1.00 0.00 H new ATOM 0 HD13 LEU A 21 5.839 3.356 7.407 1.00 0.00 H new ATOM 0 HD21 LEU A 21 8.591 3.200 8.755 1.00 0.00 H new ATOM 0 HD22 LEU A 21 7.939 2.012 7.601 1.00 0.00 H new ATOM 0 HD23 LEU A 21 9.516 2.777 7.294 1.00 0.00 H new ATOM 319 N THR A 22 9.838 2.185 3.916 1.00 0.00 N ATOM 320 CA THR A 22 10.926 1.173 3.791 1.00 0.00 C ATOM 321 C THR A 22 11.901 1.568 2.677 1.00 0.00 C ATOM 322 O THR A 22 12.925 0.941 2.487 1.00 0.00 O ATOM 323 CB THR A 22 10.214 -0.135 3.441 1.00 0.00 C ATOM 324 OG1 THR A 22 9.191 -0.385 4.394 1.00 0.00 O ATOM 325 CG2 THR A 22 11.220 -1.286 3.456 1.00 0.00 C ATOM 0 H THR A 22 8.964 1.945 3.447 1.00 0.00 H new ATOM 0 HA THR A 22 11.512 1.088 4.706 1.00 0.00 H new ATOM 0 HB THR A 22 9.773 -0.054 2.447 1.00 0.00 H new ATOM 0 HG1 THR A 22 8.733 -1.222 4.170 1.00 0.00 H new ATOM 0 HG21 THR A 22 10.711 -2.217 3.206 1.00 0.00 H new ATOM 0 HG22 THR A 22 12.004 -1.093 2.724 1.00 0.00 H new ATOM 0 HG23 THR A 22 11.663 -1.369 4.448 1.00 0.00 H new ATOM 333 N HIS A 23 11.596 2.600 1.938 1.00 0.00 N ATOM 334 CA HIS A 23 12.514 3.024 0.840 1.00 0.00 C ATOM 335 C HIS A 23 12.924 4.488 1.024 1.00 0.00 C ATOM 336 O HIS A 23 14.065 4.852 0.824 1.00 0.00 O ATOM 337 CB HIS A 23 11.706 2.850 -0.445 1.00 0.00 C ATOM 338 CG HIS A 23 12.601 2.327 -1.534 1.00 0.00 C ATOM 339 ND1 HIS A 23 13.043 1.014 -1.560 1.00 0.00 N ATOM 340 CD2 HIS A 23 13.145 2.927 -2.642 1.00 0.00 C ATOM 341 CE1 HIS A 23 13.818 0.868 -2.651 1.00 0.00 C ATOM 342 NE2 HIS A 23 13.913 2.005 -3.346 1.00 0.00 N ATOM 0 H HIS A 23 10.755 3.166 2.046 1.00 0.00 H new ATOM 0 HA HIS A 23 13.433 2.438 0.825 1.00 0.00 H new ATOM 0 HB2 HIS A 23 10.879 2.160 -0.277 1.00 0.00 H new ATOM 0 HB3 HIS A 23 11.270 3.803 -0.745 1.00 0.00 H new ATOM 0 HD2 HIS A 23 12.999 3.959 -2.925 1.00 0.00 H new ATOM 0 HE1 HIS A 23 14.304 -0.055 -2.930 1.00 0.00 H new ATOM 0 HE2 HIS A 23 14.436 2.163 -4.207 1.00 0.00 H new ATOM 350 N TYR A 24 12.001 5.330 1.403 1.00 0.00 N ATOM 351 CA TYR A 24 12.341 6.770 1.597 1.00 0.00 C ATOM 352 C TYR A 24 13.680 6.904 2.327 1.00 0.00 C ATOM 353 O TYR A 24 14.627 7.461 1.810 1.00 0.00 O ATOM 354 CB TYR A 24 11.205 7.334 2.451 1.00 0.00 C ATOM 355 CG TYR A 24 11.576 8.717 2.932 1.00 0.00 C ATOM 356 CD1 TYR A 24 11.941 9.705 2.008 1.00 0.00 C ATOM 357 CD2 TYR A 24 11.556 9.011 4.301 1.00 0.00 C ATOM 358 CE1 TYR A 24 12.284 10.988 2.453 1.00 0.00 C ATOM 359 CE2 TYR A 24 11.899 10.294 4.747 1.00 0.00 C ATOM 360 CZ TYR A 24 12.263 11.283 3.824 1.00 0.00 C ATOM 361 OH TYR A 24 12.601 12.546 4.263 1.00 0.00 O ATOM 0 H TYR A 24 11.028 5.084 1.586 1.00 0.00 H new ATOM 0 HA TYR A 24 12.442 7.302 0.651 1.00 0.00 H new ATOM 0 HB2 TYR A 24 10.284 7.374 1.869 1.00 0.00 H new ATOM 0 HB3 TYR A 24 11.016 6.680 3.302 1.00 0.00 H new ATOM 0 HD1 TYR A 24 11.958 9.477 0.952 1.00 0.00 H new ATOM 0 HD2 TYR A 24 11.276 8.249 5.013 1.00 0.00 H new ATOM 0 HE1 TYR A 24 12.565 11.750 1.741 1.00 0.00 H new ATOM 0 HE2 TYR A 24 11.883 10.521 5.803 1.00 0.00 H new ATOM 0 HH TYR A 24 12.533 12.582 5.240 1.00 0.00 H new ATOM 371 N LEU A 25 13.766 6.396 3.526 1.00 0.00 N ATOM 372 CA LEU A 25 15.044 6.495 4.287 1.00 0.00 C ATOM 373 C LEU A 25 15.564 7.935 4.263 1.00 0.00 C ATOM 374 O LEU A 25 15.227 8.734 5.113 1.00 0.00 O ATOM 375 CB LEU A 25 16.012 5.562 3.559 1.00 0.00 C ATOM 376 CG LEU A 25 15.894 4.151 4.137 1.00 0.00 C ATOM 377 CD1 LEU A 25 16.440 4.136 5.566 1.00 0.00 C ATOM 378 CD2 LEU A 25 14.423 3.728 4.149 1.00 0.00 C ATOM 0 H LEU A 25 13.007 5.917 4.011 1.00 0.00 H new ATOM 0 HA LEU A 25 14.923 6.219 5.335 1.00 0.00 H new ATOM 0 HB2 LEU A 25 15.788 5.549 2.492 1.00 0.00 H new ATOM 0 HB3 LEU A 25 17.034 5.926 3.666 1.00 0.00 H new ATOM 0 HG LEU A 25 16.468 3.458 3.523 1.00 0.00 H new ATOM 0 HD11 LEU A 25 16.356 3.130 5.977 1.00 0.00 H new ATOM 0 HD12 LEU A 25 17.487 4.438 5.559 1.00 0.00 H new ATOM 0 HD13 LEU A 25 15.867 4.829 6.182 1.00 0.00 H new ATOM 0 HD21 LEU A 25 14.337 2.722 4.561 1.00 0.00 H new ATOM 0 HD22 LEU A 25 13.850 4.422 4.764 1.00 0.00 H new ATOM 0 HD23 LEU A 25 14.033 3.738 3.131 1.00 0.00 H new HETATM 390 N NH2 A 26 16.381 8.302 3.313 1.00 0.00 N TER 393 NH2 A 26