USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 212 hydrogens (7 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 NoAdj-H: A 7 NVA HD3 : A 7 NVA CD : A 8 CYS N :(H bumps) USER MOD NoAdj-H: A 7 NVA HD1 : A 7 NVA CD : A 8 CYS SG :(H bumps) USER MOD NoAdj-H: A 7 NVA H2 : A 7 NVA N : A 6 PHE C :(H bumps) USER MOD NoAdj-H: A 7 NVA H : A 7 NVA N : A 6 PHE C :(H bumps) USER MOD NoAdj-H: A 8 CYS H : A 8 CYS N : A 7 NVA CD :(H bumps) USER MOD NoAdj-H: A 22 HIS HE2 : A 22 HIS NE2 : A 29 ZNZN :(H bumps) USER MOD NoAdj-H: A 26 HIS HE2 : A 26 HIS NE2 : A 29 ZNZN :(H bumps) USER MOD Set 1.1: A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 27 THR OG1 : rot 130:sc= -1.85! USER MOD Single : A 3 GLN : amide:sc= 0 X(o=0,f=-0.0052) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -0.0214 K(o=-0.021,f=-1) USER MOD Single : A 21 THR OG1 : rot 99:sc= 0.379 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 2 16.552 -0.912 6.015 1.00 0.00 N ATOM 2 CA PHE A 2 15.574 -0.349 5.040 1.00 0.00 C ATOM 3 C PHE A 2 15.399 -1.302 3.845 1.00 0.00 C ATOM 4 O PHE A 2 14.854 -2.380 3.977 1.00 0.00 O ATOM 5 CB PHE A 2 16.181 0.979 4.585 1.00 0.00 C ATOM 6 CG PHE A 2 16.114 1.994 5.698 1.00 0.00 C ATOM 7 CD1 PHE A 2 14.881 2.520 6.102 1.00 0.00 C ATOM 8 CD2 PHE A 2 17.292 2.423 6.315 1.00 0.00 C ATOM 9 CE1 PHE A 2 14.830 3.473 7.126 1.00 0.00 C ATOM 10 CE2 PHE A 2 17.240 3.377 7.336 1.00 0.00 C ATOM 11 CZ PHE A 2 16.011 3.901 7.741 1.00 0.00 C ATOM 0 HA PHE A 2 14.587 -0.214 5.482 1.00 0.00 H new ATOM 0 HB2 PHE A 2 17.217 0.828 4.283 1.00 0.00 H new ATOM 0 HB3 PHE A 2 15.645 1.351 3.712 1.00 0.00 H new ATOM 0 HD1 PHE A 2 13.970 2.191 5.624 1.00 0.00 H new ATOM 0 HD2 PHE A 2 18.243 2.018 6.003 1.00 0.00 H new ATOM 0 HE1 PHE A 2 13.879 3.877 7.441 1.00 0.00 H new ATOM 0 HE2 PHE A 2 18.151 3.709 7.812 1.00 0.00 H new ATOM 0 HZ PHE A 2 15.972 4.638 8.530 1.00 0.00 H new ATOM 21 N GLN A 3 15.858 -0.914 2.679 1.00 0.00 N ATOM 22 CA GLN A 3 15.718 -1.796 1.485 1.00 0.00 C ATOM 23 C GLN A 3 16.367 -1.129 0.269 1.00 0.00 C ATOM 24 O GLN A 3 16.419 0.081 0.174 1.00 0.00 O ATOM 25 CB GLN A 3 14.210 -1.946 1.276 1.00 0.00 C ATOM 26 CG GLN A 3 13.942 -2.516 -0.118 1.00 0.00 C ATOM 27 CD GLN A 3 12.526 -3.091 -0.170 1.00 0.00 C ATOM 28 OE1 GLN A 3 11.572 -2.421 0.174 1.00 0.00 O ATOM 29 NE2 GLN A 3 12.346 -4.314 -0.590 1.00 0.00 N ATOM 0 H GLN A 3 16.323 -0.023 2.506 1.00 0.00 H new ATOM 0 HA GLN A 3 16.205 -2.762 1.620 1.00 0.00 H new ATOM 0 HB2 GLN A 3 13.791 -2.605 2.037 1.00 0.00 H new ATOM 0 HB3 GLN A 3 13.719 -0.979 1.386 1.00 0.00 H new ATOM 0 HG2 GLN A 3 14.057 -1.735 -0.870 1.00 0.00 H new ATOM 0 HG3 GLN A 3 14.670 -3.293 -0.351 1.00 0.00 H new ATOM 0 HE21 GLN A 3 13.146 -4.877 -0.879 1.00 0.00 H new ATOM 0 HE22 GLN A 3 11.405 -4.706 -0.629 1.00 0.00 H new ATOM 38 N CYS A 4 16.850 -1.896 -0.668 1.00 0.00 N ATOM 39 CA CYS A 4 17.475 -1.279 -1.874 1.00 0.00 C ATOM 40 C CYS A 4 16.451 -1.179 -3.006 1.00 0.00 C ATOM 41 O CYS A 4 15.471 -1.898 -3.037 1.00 0.00 O ATOM 42 CB CYS A 4 18.608 -2.220 -2.276 1.00 0.00 C ATOM 43 SG CYS A 4 19.452 -1.543 -3.728 1.00 0.00 S ATOM 0 H CYS A 4 16.840 -2.916 -0.653 1.00 0.00 H new ATOM 0 HA CYS A 4 17.837 -0.271 -1.670 1.00 0.00 H new ATOM 0 HB2 CYS A 4 19.312 -2.335 -1.452 1.00 0.00 H new ATOM 0 HB3 CYS A 4 18.213 -3.211 -2.499 1.00 0.00 H new ATOM 48 N THR A 5 16.677 -0.301 -3.941 1.00 0.00 N ATOM 49 CA THR A 5 15.728 -0.158 -5.081 1.00 0.00 C ATOM 50 C THR A 5 16.450 0.475 -6.267 1.00 0.00 C ATOM 51 O THR A 5 15.892 1.259 -7.009 1.00 0.00 O ATOM 52 CB THR A 5 14.615 0.757 -4.569 1.00 0.00 C ATOM 53 OG1 THR A 5 15.190 1.896 -3.943 1.00 0.00 O ATOM 54 CG2 THR A 5 13.752 -0.001 -3.560 1.00 0.00 C ATOM 0 H THR A 5 17.481 0.327 -3.966 1.00 0.00 H new ATOM 0 HA THR A 5 15.329 -1.115 -5.418 1.00 0.00 H new ATOM 0 HB THR A 5 13.994 1.077 -5.406 1.00 0.00 H new ATOM 0 HG1 THR A 5 14.478 2.484 -3.616 1.00 0.00 H new ATOM 0 HG21 THR A 5 12.959 0.652 -3.196 1.00 0.00 H new ATOM 0 HG22 THR A 5 13.311 -0.874 -4.042 1.00 0.00 H new ATOM 0 HG23 THR A 5 14.370 -0.323 -2.722 1.00 0.00 H new ATOM 62 N PHE A 6 17.695 0.141 -6.436 1.00 0.00 N ATOM 63 CA PHE A 6 18.483 0.715 -7.558 1.00 0.00 C ATOM 64 C PHE A 6 19.132 -0.391 -8.388 1.00 0.00 C ATOM 65 O PHE A 6 19.618 -1.373 -7.862 1.00 0.00 O ATOM 66 CB PHE A 6 19.562 1.546 -6.875 1.00 0.00 C ATOM 67 CG PHE A 6 20.571 2.001 -7.902 1.00 0.00 C ATOM 68 CD1 PHE A 6 21.604 1.139 -8.298 1.00 0.00 C ATOM 69 CD2 PHE A 6 20.477 3.281 -8.458 1.00 0.00 C ATOM 70 CE1 PHE A 6 22.540 1.561 -9.249 1.00 0.00 C ATOM 71 CE2 PHE A 6 21.413 3.702 -9.410 1.00 0.00 C ATOM 72 CZ PHE A 6 22.445 2.842 -9.805 1.00 0.00 C ATOM 0 H PHE A 6 18.205 -0.511 -5.840 1.00 0.00 H new ATOM 0 HA PHE A 6 17.861 1.297 -8.238 1.00 0.00 H new ATOM 0 HB2 PHE A 6 19.114 2.409 -6.382 1.00 0.00 H new ATOM 0 HB3 PHE A 6 20.055 0.957 -6.101 1.00 0.00 H new ATOM 0 HD1 PHE A 6 21.677 0.150 -7.869 1.00 0.00 H new ATOM 0 HD2 PHE A 6 19.682 3.945 -8.153 1.00 0.00 H new ATOM 0 HE1 PHE A 6 23.336 0.898 -9.554 1.00 0.00 H new ATOM 0 HE2 PHE A 6 21.339 4.690 -9.840 1.00 0.00 H new ATOM 0 HZ PHE A 6 23.168 3.167 -10.539 1.00 0.00 H new HETATM 82 N NVA A 7 19.167 -0.228 -9.680 1.00 0.00 N HETATM 83 CA NVA A 7 19.813 -1.257 -10.541 1.00 0.00 C HETATM 84 CB NVA A 7 21.284 -1.228 -10.131 1.00 0.00 C HETATM 85 CG NVA A 7 22.065 -2.390 -10.786 1.00 0.00 C HETATM 86 CD NVA A 7 21.128 -3.353 -11.541 1.00 0.00 C HETATM 87 C NVA A 7 19.260 -2.646 -10.253 1.00 0.00 C HETATM 88 O NVA A 7 18.178 -2.808 -9.724 1.00 0.00 O HETATM 0 HG3 NVA A 7 22.806 -1.987 -11.477 1.00 0.00 H new HETATM 0 HG2 NVA A 7 22.610 -2.940 -10.019 1.00 0.00 H new HETATM 0 HD2 NVA A 7 20.602 -2.809 -12.325 1.00 0.00 H new HETATM 0 HB3 NVA A 7 21.728 -0.276 -10.423 1.00 0.00 H new HETATM 0 HB2 NVA A 7 21.364 -1.297 -9.046 1.00 0.00 H new HETATM 0 HA NVA A 7 19.644 -1.051 -11.598 1.00 0.00 H new ATOM 96 N CYS A 8 20.026 -3.653 -10.575 1.00 0.00 N ATOM 97 CA CYS A 8 19.582 -5.046 -10.297 1.00 0.00 C ATOM 98 C CYS A 8 20.063 -5.445 -8.901 1.00 0.00 C ATOM 99 O CYS A 8 19.647 -6.443 -8.347 1.00 0.00 O ATOM 100 CB CYS A 8 20.250 -5.910 -11.368 1.00 0.00 C ATOM 101 SG CYS A 8 21.627 -4.997 -12.106 1.00 0.00 S ATOM 0 HA CYS A 8 18.498 -5.160 -10.324 1.00 0.00 H new ATOM 0 HB2 CYS A 8 20.610 -6.840 -10.928 1.00 0.00 H new ATOM 0 HB3 CYS A 8 19.526 -6.181 -12.136 1.00 0.00 H new ATOM 105 N CYS A 9 20.932 -4.654 -8.326 1.00 0.00 N ATOM 106 CA CYS A 9 21.438 -4.962 -6.963 1.00 0.00 C ATOM 107 C CYS A 9 20.254 -5.193 -6.031 1.00 0.00 C ATOM 108 O CYS A 9 20.110 -6.244 -5.438 1.00 0.00 O ATOM 109 CB CYS A 9 22.217 -3.709 -6.544 1.00 0.00 C ATOM 110 SG CYS A 9 22.452 -3.701 -4.747 1.00 0.00 S ATOM 0 H CYS A 9 21.312 -3.806 -8.747 1.00 0.00 H new ATOM 0 HA CYS A 9 22.062 -5.855 -6.930 1.00 0.00 H new ATOM 0 HB2 CYS A 9 23.184 -3.687 -7.046 1.00 0.00 H new ATOM 0 HB3 CYS A 9 21.677 -2.814 -6.853 1.00 0.00 H new ATOM 115 N GLY A 10 19.404 -4.211 -5.912 1.00 0.00 N ATOM 116 CA GLY A 10 18.211 -4.350 -5.026 1.00 0.00 C ATOM 117 C GLY A 10 18.589 -5.113 -3.751 1.00 0.00 C ATOM 118 O GLY A 10 17.933 -6.061 -3.368 1.00 0.00 O ATOM 0 H GLY A 10 19.483 -3.314 -6.392 1.00 0.00 H new ATOM 0 HA2 GLY A 10 17.823 -3.365 -4.768 1.00 0.00 H new ATOM 0 HA3 GLY A 10 17.416 -4.878 -5.553 1.00 0.00 H new ATOM 122 N LYS A 11 19.638 -4.704 -3.088 1.00 0.00 N ATOM 123 CA LYS A 11 20.052 -5.404 -1.836 1.00 0.00 C ATOM 124 C LYS A 11 19.076 -5.088 -0.700 1.00 0.00 C ATOM 125 O LYS A 11 18.055 -4.461 -0.897 1.00 0.00 O ATOM 126 CB LYS A 11 21.441 -4.853 -1.517 1.00 0.00 C ATOM 127 CG LYS A 11 22.334 -5.984 -1.004 1.00 0.00 C ATOM 128 CD LYS A 11 22.828 -6.820 -2.185 1.00 0.00 C ATOM 129 CE LYS A 11 23.013 -8.273 -1.741 1.00 0.00 C ATOM 130 NZ LYS A 11 24.483 -8.439 -1.574 1.00 0.00 N ATOM 0 H LYS A 11 20.226 -3.916 -3.359 1.00 0.00 H new ATOM 0 HA LYS A 11 20.058 -6.488 -1.954 1.00 0.00 H new ATOM 0 HB2 LYS A 11 21.880 -4.405 -2.409 1.00 0.00 H new ATOM 0 HB3 LYS A 11 21.368 -4.065 -0.768 1.00 0.00 H new ATOM 0 HG2 LYS A 11 23.182 -5.572 -0.456 1.00 0.00 H new ATOM 0 HG3 LYS A 11 21.779 -6.612 -0.307 1.00 0.00 H new ATOM 0 HD2 LYS A 11 22.112 -6.768 -3.006 1.00 0.00 H new ATOM 0 HD3 LYS A 11 23.771 -6.420 -2.558 1.00 0.00 H new ATOM 0 HE2 LYS A 11 22.485 -8.471 -0.808 1.00 0.00 H new ATOM 0 HE3 LYS A 11 22.619 -8.966 -2.484 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 24.690 -9.412 -1.270 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 24.959 -8.250 -2.479 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 24.828 -7.771 -0.856 1.00 0.00 H new ATOM 144 N ARG A 12 19.383 -5.520 0.490 1.00 0.00 N ATOM 145 CA ARG A 12 18.474 -5.245 1.640 1.00 0.00 C ATOM 146 C ARG A 12 19.176 -4.354 2.669 1.00 0.00 C ATOM 147 O ARG A 12 20.328 -4.560 2.998 1.00 0.00 O ATOM 148 CB ARG A 12 18.167 -6.618 2.240 1.00 0.00 C ATOM 149 CG ARG A 12 19.420 -7.170 2.922 1.00 0.00 C ATOM 150 CD ARG A 12 19.531 -8.673 2.652 1.00 0.00 C ATOM 151 NE ARG A 12 18.161 -9.208 2.888 1.00 0.00 N ATOM 152 CZ ARG A 12 17.679 -10.133 2.103 1.00 0.00 C ATOM 153 NH1 ARG A 12 18.472 -11.037 1.596 1.00 0.00 N ATOM 154 NH2 ARG A 12 16.404 -10.154 1.827 1.00 0.00 N ATOM 0 H ARG A 12 20.223 -6.052 0.718 1.00 0.00 H new ATOM 0 HA ARG A 12 17.568 -4.722 1.334 1.00 0.00 H new ATOM 0 HB2 ARG A 12 17.353 -6.538 2.961 1.00 0.00 H new ATOM 0 HB3 ARG A 12 17.834 -7.302 1.459 1.00 0.00 H new ATOM 0 HG2 ARG A 12 20.306 -6.657 2.548 1.00 0.00 H new ATOM 0 HG3 ARG A 12 19.374 -6.985 3.995 1.00 0.00 H new ATOM 0 HD2 ARG A 12 19.861 -8.868 1.631 1.00 0.00 H new ATOM 0 HD3 ARG A 12 20.258 -9.141 3.316 1.00 0.00 H new ATOM 0 HE ARG A 12 17.600 -8.852 3.662 1.00 0.00 H new ATOM 0 HH11 ARG A 12 19.468 -11.021 1.813 1.00 0.00 H new ATOM 0 HH12 ARG A 12 18.095 -11.760 0.983 1.00 0.00 H new ATOM 0 HH21 ARG A 12 15.784 -9.448 2.224 1.00 0.00 H new ATOM 0 HH22 ARG A 12 16.027 -10.876 1.214 1.00 0.00 H new ATOM 168 N PHE A 13 18.492 -3.367 3.183 1.00 0.00 N ATOM 169 CA PHE A 13 19.123 -2.471 4.191 1.00 0.00 C ATOM 170 C PHE A 13 18.572 -2.776 5.584 1.00 0.00 C ATOM 171 O PHE A 13 17.464 -3.252 5.735 1.00 0.00 O ATOM 172 CB PHE A 13 18.748 -1.052 3.763 1.00 0.00 C ATOM 173 CG PHE A 13 19.152 -0.821 2.325 1.00 0.00 C ATOM 174 CD1 PHE A 13 20.093 -1.660 1.714 1.00 0.00 C ATOM 175 CD2 PHE A 13 18.587 0.237 1.604 1.00 0.00 C ATOM 176 CE1 PHE A 13 20.468 -1.439 0.385 1.00 0.00 C ATOM 177 CE2 PHE A 13 18.962 0.458 0.274 1.00 0.00 C ATOM 178 CZ PHE A 13 19.903 -0.379 -0.335 1.00 0.00 C ATOM 0 H PHE A 13 17.525 -3.144 2.948 1.00 0.00 H new ATOM 0 HA PHE A 13 20.204 -2.604 4.239 1.00 0.00 H new ATOM 0 HB2 PHE A 13 17.674 -0.901 3.876 1.00 0.00 H new ATOM 0 HB3 PHE A 13 19.242 -0.326 4.409 1.00 0.00 H new ATOM 0 HD1 PHE A 13 20.529 -2.477 2.269 1.00 0.00 H new ATOM 0 HD2 PHE A 13 17.861 0.883 2.074 1.00 0.00 H new ATOM 0 HE1 PHE A 13 21.193 -2.086 -0.086 1.00 0.00 H new ATOM 0 HE2 PHE A 13 18.525 1.274 -0.282 1.00 0.00 H new ATOM 0 HZ PHE A 13 20.194 -0.208 -1.361 1.00 0.00 H new ATOM 188 N SER A 14 19.338 -2.507 6.602 1.00 0.00 N ATOM 189 CA SER A 14 18.863 -2.781 7.989 1.00 0.00 C ATOM 190 C SER A 14 18.565 -1.468 8.718 1.00 0.00 C ATOM 191 O SER A 14 17.475 -1.254 9.211 1.00 0.00 O ATOM 192 CB SER A 14 20.019 -3.518 8.664 1.00 0.00 C ATOM 193 OG SER A 14 19.564 -4.086 9.885 1.00 0.00 O ATOM 0 H SER A 14 20.275 -2.108 6.535 1.00 0.00 H new ATOM 0 HA SER A 14 17.943 -3.365 8.002 1.00 0.00 H new ATOM 0 HB2 SER A 14 20.401 -4.299 8.006 1.00 0.00 H new ATOM 0 HB3 SER A 14 20.843 -2.830 8.854 1.00 0.00 H new ATOM 0 HG SER A 14 20.303 -4.561 10.320 1.00 0.00 H new ATOM 199 N LEU A 15 19.525 -0.587 8.790 1.00 0.00 N ATOM 200 CA LEU A 15 19.296 0.711 9.489 1.00 0.00 C ATOM 201 C LEU A 15 19.943 1.855 8.705 1.00 0.00 C ATOM 202 O LEU A 15 20.614 1.641 7.715 1.00 0.00 O ATOM 203 CB LEU A 15 19.966 0.548 10.854 1.00 0.00 C ATOM 204 CG LEU A 15 19.169 1.314 11.911 1.00 0.00 C ATOM 205 CD1 LEU A 15 17.888 0.547 12.242 1.00 0.00 C ATOM 206 CD2 LEU A 15 20.016 1.461 13.178 1.00 0.00 C ATOM 0 H LEU A 15 20.458 -0.709 8.396 1.00 0.00 H new ATOM 0 HA LEU A 15 18.237 0.950 9.581 1.00 0.00 H new ATOM 0 HB2 LEU A 15 20.021 -0.508 11.120 1.00 0.00 H new ATOM 0 HB3 LEU A 15 20.990 0.921 10.815 1.00 0.00 H new ATOM 0 HG LEU A 15 18.911 2.301 11.527 1.00 0.00 H new ATOM 0 HD11 LEU A 15 17.321 1.094 12.995 1.00 0.00 H new ATOM 0 HD12 LEU A 15 17.285 0.440 11.340 1.00 0.00 H new ATOM 0 HD13 LEU A 15 18.144 -0.440 12.626 1.00 0.00 H new ATOM 0 HD21 LEU A 15 19.450 2.007 13.933 1.00 0.00 H new ATOM 0 HD22 LEU A 15 20.273 0.473 13.561 1.00 0.00 H new ATOM 0 HD23 LEU A 15 20.929 2.008 12.944 1.00 0.00 H new ATOM 218 N ASP A 16 19.744 3.069 9.138 1.00 0.00 N ATOM 219 CA ASP A 16 20.342 4.229 8.416 1.00 0.00 C ATOM 220 C ASP A 16 21.840 4.000 8.196 1.00 0.00 C ATOM 221 O ASP A 16 22.328 4.067 7.086 1.00 0.00 O ATOM 222 CB ASP A 16 20.093 5.430 9.330 1.00 0.00 C ATOM 223 CG ASP A 16 21.050 6.568 8.964 1.00 0.00 C ATOM 224 OD1 ASP A 16 22.240 6.405 9.174 1.00 0.00 O ATOM 225 OD2 ASP A 16 20.574 7.583 8.482 1.00 0.00 O ATOM 0 H ASP A 16 19.192 3.309 9.962 1.00 0.00 H new ATOM 0 HA ASP A 16 19.906 4.379 7.428 1.00 0.00 H new ATOM 0 HB2 ASP A 16 19.060 5.765 9.232 1.00 0.00 H new ATOM 0 HB3 ASP A 16 20.237 5.142 10.371 1.00 0.00 H new ATOM 230 N PHE A 17 22.576 3.723 9.236 1.00 0.00 N ATOM 231 CA PHE A 17 24.034 3.487 9.053 1.00 0.00 C ATOM 232 C PHE A 17 24.249 2.502 7.904 1.00 0.00 C ATOM 233 O PHE A 17 24.954 2.784 6.955 1.00 0.00 O ATOM 234 CB PHE A 17 24.517 2.896 10.373 1.00 0.00 C ATOM 235 CG PHE A 17 25.903 2.323 10.195 1.00 0.00 C ATOM 236 CD1 PHE A 17 26.945 3.142 9.744 1.00 0.00 C ATOM 237 CD2 PHE A 17 26.145 0.974 10.480 1.00 0.00 C ATOM 238 CE1 PHE A 17 28.230 2.612 9.578 1.00 0.00 C ATOM 239 CE2 PHE A 17 27.430 0.444 10.314 1.00 0.00 C ATOM 240 CZ PHE A 17 28.473 1.263 9.863 1.00 0.00 C ATOM 0 H PHE A 17 22.235 3.650 10.195 1.00 0.00 H new ATOM 0 HA PHE A 17 24.579 4.398 8.806 1.00 0.00 H new ATOM 0 HB2 PHE A 17 24.527 3.665 11.145 1.00 0.00 H new ATOM 0 HB3 PHE A 17 23.831 2.118 10.707 1.00 0.00 H new ATOM 0 HD1 PHE A 17 26.757 4.183 9.524 1.00 0.00 H new ATOM 0 HD2 PHE A 17 25.341 0.343 10.828 1.00 0.00 H new ATOM 0 HE1 PHE A 17 29.034 3.244 9.230 1.00 0.00 H new ATOM 0 HE2 PHE A 17 27.617 -0.597 10.534 1.00 0.00 H new ATOM 0 HZ PHE A 17 29.464 0.854 9.735 1.00 0.00 H new ATOM 250 N ASN A 18 23.630 1.356 7.971 1.00 0.00 N ATOM 251 CA ASN A 18 23.783 0.366 6.870 1.00 0.00 C ATOM 252 C ASN A 18 23.028 0.865 5.637 1.00 0.00 C ATOM 253 O ASN A 18 23.248 0.413 4.531 1.00 0.00 O ATOM 254 CB ASN A 18 23.159 -0.925 7.400 1.00 0.00 C ATOM 255 CG ASN A 18 23.967 -1.430 8.597 1.00 0.00 C ATOM 256 OD1 ASN A 18 23.760 -0.994 9.712 1.00 0.00 O ATOM 257 ND2 ASN A 18 24.886 -2.338 8.411 1.00 0.00 N ATOM 0 H ASN A 18 23.026 1.063 8.739 1.00 0.00 H new ATOM 0 HA ASN A 18 24.823 0.214 6.580 1.00 0.00 H new ATOM 0 HB2 ASN A 18 22.125 -0.747 7.695 1.00 0.00 H new ATOM 0 HB3 ASN A 18 23.141 -1.681 6.615 1.00 0.00 H new ATOM 0 HD21 ASN A 18 25.431 -2.682 9.202 1.00 0.00 H new ATOM 0 HD22 ASN A 18 25.059 -2.704 7.475 1.00 0.00 H new ATOM 264 N LEU A 19 22.139 1.804 5.826 1.00 0.00 N ATOM 265 CA LEU A 19 21.365 2.350 4.676 1.00 0.00 C ATOM 266 C LEU A 19 22.297 3.125 3.744 1.00 0.00 C ATOM 267 O LEU A 19 22.370 2.861 2.560 1.00 0.00 O ATOM 268 CB LEU A 19 20.342 3.298 5.301 1.00 0.00 C ATOM 269 CG LEU A 19 19.284 3.667 4.260 1.00 0.00 C ATOM 270 CD1 LEU A 19 19.905 4.598 3.215 1.00 0.00 C ATOM 271 CD2 LEU A 19 18.783 2.398 3.569 1.00 0.00 C ATOM 0 H LEU A 19 21.916 2.217 6.732 1.00 0.00 H new ATOM 0 HA LEU A 19 20.891 1.565 4.087 1.00 0.00 H new ATOM 0 HB2 LEU A 19 19.870 2.824 6.162 1.00 0.00 H new ATOM 0 HB3 LEU A 19 20.839 4.198 5.664 1.00 0.00 H new ATOM 0 HG LEU A 19 18.450 4.168 4.751 1.00 0.00 H new ATOM 0 HD11 LEU A 19 19.153 4.863 2.471 1.00 0.00 H new ATOM 0 HD12 LEU A 19 20.267 5.503 3.703 1.00 0.00 H new ATOM 0 HD13 LEU A 19 20.737 4.092 2.725 1.00 0.00 H new ATOM 0 HD21 LEU A 19 18.029 2.661 2.827 1.00 0.00 H new ATOM 0 HD22 LEU A 19 19.617 1.898 3.077 1.00 0.00 H new ATOM 0 HD23 LEU A 19 18.345 1.729 4.310 1.00 0.00 H new ATOM 283 N LYS A 20 23.013 4.082 4.271 1.00 0.00 N ATOM 284 CA LYS A 20 23.940 4.871 3.414 1.00 0.00 C ATOM 285 C LYS A 20 25.207 4.062 3.146 1.00 0.00 C ATOM 286 O LYS A 20 25.837 4.198 2.117 1.00 0.00 O ATOM 287 CB LYS A 20 24.262 6.128 4.223 1.00 0.00 C ATOM 288 CG LYS A 20 23.603 7.342 3.566 1.00 0.00 C ATOM 289 CD LYS A 20 24.578 7.977 2.571 1.00 0.00 C ATOM 290 CE LYS A 20 23.995 7.890 1.159 1.00 0.00 C ATOM 291 NZ LYS A 20 24.850 8.789 0.334 1.00 0.00 N ATOM 0 H LYS A 20 22.995 4.350 5.255 1.00 0.00 H new ATOM 0 HA LYS A 20 23.505 5.119 2.446 1.00 0.00 H new ATOM 0 HB2 LYS A 20 23.904 6.016 5.246 1.00 0.00 H new ATOM 0 HB3 LYS A 20 25.341 6.272 4.277 1.00 0.00 H new ATOM 0 HG2 LYS A 20 22.689 7.040 3.054 1.00 0.00 H new ATOM 0 HG3 LYS A 20 23.317 8.069 4.326 1.00 0.00 H new ATOM 0 HD2 LYS A 20 24.759 9.018 2.837 1.00 0.00 H new ATOM 0 HD3 LYS A 20 25.540 7.465 2.611 1.00 0.00 H new ATOM 0 HE2 LYS A 20 24.020 6.867 0.784 1.00 0.00 H new ATOM 0 HE3 LYS A 20 22.953 8.210 1.141 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 24.512 8.783 -0.650 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 24.801 9.757 0.711 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 25.835 8.456 0.364 1.00 0.00 H new ATOM 305 N THR A 21 25.579 3.210 4.061 1.00 0.00 N ATOM 306 CA THR A 21 26.794 2.384 3.855 1.00 0.00 C ATOM 307 C THR A 21 26.615 1.531 2.595 1.00 0.00 C ATOM 308 O THR A 21 27.565 1.014 2.042 1.00 0.00 O ATOM 309 CB THR A 21 26.881 1.517 5.117 1.00 0.00 C ATOM 310 OG1 THR A 21 27.621 2.211 6.112 1.00 0.00 O ATOM 311 CG2 THR A 21 27.572 0.192 4.803 1.00 0.00 C ATOM 0 H THR A 21 25.091 3.052 4.943 1.00 0.00 H new ATOM 0 HA THR A 21 27.703 2.968 3.711 1.00 0.00 H new ATOM 0 HB THR A 21 25.873 1.312 5.478 1.00 0.00 H new ATOM 0 HG1 THR A 21 27.003 2.631 6.746 1.00 0.00 H new ATOM 0 HG21 THR A 21 27.627 -0.413 5.708 1.00 0.00 H new ATOM 0 HG22 THR A 21 27.004 -0.343 4.042 1.00 0.00 H new ATOM 0 HG23 THR A 21 28.579 0.385 4.434 1.00 0.00 H new ATOM 319 N HIS A 22 25.400 1.387 2.138 1.00 0.00 N ATOM 320 CA HIS A 22 25.158 0.574 0.914 1.00 0.00 C ATOM 321 C HIS A 22 24.828 1.476 -0.274 1.00 0.00 C ATOM 322 O HIS A 22 25.598 1.599 -1.203 1.00 0.00 O ATOM 323 CB HIS A 22 23.959 -0.313 1.237 1.00 0.00 C ATOM 324 CG HIS A 22 23.531 -1.011 -0.018 1.00 0.00 C ATOM 325 ND1 HIS A 22 23.986 -2.275 -0.343 1.00 0.00 N ATOM 326 CD2 HIS A 22 22.724 -0.622 -1.059 1.00 0.00 C ATOM 327 CE1 HIS A 22 23.464 -2.600 -1.539 1.00 0.00 C ATOM 328 NE2 HIS A 22 22.687 -1.629 -2.016 1.00 0.00 N ATOM 0 H HIS A 22 24.567 1.797 2.559 1.00 0.00 H new ATOM 0 HA HIS A 22 26.039 -0.009 0.645 1.00 0.00 H new ATOM 0 HB2 HIS A 22 24.222 -1.041 2.004 1.00 0.00 H new ATOM 0 HB3 HIS A 22 23.140 0.287 1.635 1.00 0.00 H new ATOM 0 HD1 HIS A 22 24.605 -2.856 0.222 1.00 0.00 H new ATOM 0 HD2 HIS A 22 22.200 0.320 -1.124 1.00 0.00 H new ATOM 0 HE1 HIS A 22 23.652 -3.533 -2.050 1.00 0.00 H new ATOM 336 N VAL A 23 23.683 2.106 -0.257 1.00 0.00 N ATOM 337 CA VAL A 23 23.311 2.990 -1.401 1.00 0.00 C ATOM 338 C VAL A 23 24.513 3.837 -1.840 1.00 0.00 C ATOM 339 O VAL A 23 24.592 4.277 -2.970 1.00 0.00 O ATOM 340 CB VAL A 23 22.188 3.880 -0.872 1.00 0.00 C ATOM 341 CG1 VAL A 23 21.042 3.003 -0.363 1.00 0.00 C ATOM 342 CG2 VAL A 23 22.718 4.744 0.273 1.00 0.00 C ATOM 0 H VAL A 23 22.994 2.048 0.493 1.00 0.00 H new ATOM 0 HA VAL A 23 22.997 2.417 -2.274 1.00 0.00 H new ATOM 0 HB VAL A 23 21.825 4.524 -1.673 1.00 0.00 H new ATOM 0 HG11 VAL A 23 20.239 3.636 0.015 1.00 0.00 H new ATOM 0 HG12 VAL A 23 20.665 2.387 -1.180 1.00 0.00 H new ATOM 0 HG13 VAL A 23 21.405 2.360 0.439 1.00 0.00 H new ATOM 0 HG21 VAL A 23 21.917 5.379 0.651 1.00 0.00 H new ATOM 0 HG22 VAL A 23 23.081 4.102 1.076 1.00 0.00 H new ATOM 0 HG23 VAL A 23 23.535 5.368 -0.090 1.00 0.00 H new ATOM 352 N LYS A 24 25.449 4.068 -0.956 1.00 0.00 N ATOM 353 CA LYS A 24 26.643 4.886 -1.323 1.00 0.00 C ATOM 354 C LYS A 24 27.134 4.531 -2.730 1.00 0.00 C ATOM 355 O LYS A 24 27.705 5.352 -3.415 1.00 0.00 O ATOM 356 CB LYS A 24 27.704 4.529 -0.282 1.00 0.00 C ATOM 357 CG LYS A 24 28.409 5.803 0.187 1.00 0.00 C ATOM 358 CD LYS A 24 29.674 6.021 -0.645 1.00 0.00 C ATOM 359 CE LYS A 24 30.757 6.657 0.229 1.00 0.00 C ATOM 360 NZ LYS A 24 32.041 6.324 -0.448 1.00 0.00 N ATOM 0 H LYS A 24 25.438 3.725 0.005 1.00 0.00 H new ATOM 0 HA LYS A 24 26.417 5.952 -1.332 1.00 0.00 H new ATOM 0 HB2 LYS A 24 27.241 4.024 0.566 1.00 0.00 H new ATOM 0 HB3 LYS A 24 28.429 3.836 -0.709 1.00 0.00 H new ATOM 0 HG2 LYS A 24 27.742 6.659 0.085 1.00 0.00 H new ATOM 0 HG3 LYS A 24 28.665 5.722 1.243 1.00 0.00 H new ATOM 0 HD2 LYS A 24 30.027 5.071 -1.046 1.00 0.00 H new ATOM 0 HD3 LYS A 24 29.455 6.664 -1.497 1.00 0.00 H new ATOM 0 HE2 LYS A 24 30.619 7.736 0.306 1.00 0.00 H new ATOM 0 HE3 LYS A 24 30.730 6.259 1.243 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 32.833 6.727 0.093 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 32.148 5.291 -0.501 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 32.040 6.722 -1.409 1.00 0.00 H new ATOM 374 N ILE A 25 26.915 3.322 -3.173 1.00 0.00 N ATOM 375 CA ILE A 25 27.371 2.946 -4.544 1.00 0.00 C ATOM 376 C ILE A 25 26.421 3.547 -5.574 1.00 0.00 C ATOM 377 O ILE A 25 26.813 4.334 -6.413 1.00 0.00 O ATOM 378 CB ILE A 25 27.303 1.427 -4.601 1.00 0.00 C ATOM 379 CG1 ILE A 25 27.925 0.834 -3.337 1.00 0.00 C ATOM 380 CG2 ILE A 25 28.069 0.932 -5.828 1.00 0.00 C ATOM 381 CD1 ILE A 25 26.896 -0.057 -2.645 1.00 0.00 C ATOM 0 H ILE A 25 26.444 2.583 -2.650 1.00 0.00 H new ATOM 0 HA ILE A 25 28.376 3.310 -4.756 1.00 0.00 H new ATOM 0 HB ILE A 25 26.261 1.114 -4.669 1.00 0.00 H new ATOM 0 HG12 ILE A 25 28.813 0.256 -3.591 1.00 0.00 H new ATOM 0 HG13 ILE A 25 28.245 1.631 -2.666 1.00 0.00 H new ATOM 0 HG21 ILE A 25 28.022 -0.156 -5.872 1.00 0.00 H new ATOM 0 HG22 ILE A 25 27.622 1.351 -6.729 1.00 0.00 H new ATOM 0 HG23 ILE A 25 29.110 1.248 -5.759 1.00 0.00 H new ATOM 0 HD11 ILE A 25 27.333 -0.484 -1.742 1.00 0.00 H new ATOM 0 HD12 ILE A 25 26.021 0.536 -2.379 1.00 0.00 H new ATOM 0 HD13 ILE A 25 26.599 -0.860 -3.319 1.00 0.00 H new ATOM 393 N HIS A 26 25.167 3.199 -5.504 1.00 0.00 N ATOM 394 CA HIS A 26 24.190 3.774 -6.469 1.00 0.00 C ATOM 395 C HIS A 26 24.341 5.291 -6.458 1.00 0.00 C ATOM 396 O HIS A 26 24.015 5.973 -7.409 1.00 0.00 O ATOM 397 CB HIS A 26 22.810 3.359 -5.954 1.00 0.00 C ATOM 398 CG HIS A 26 22.824 1.899 -5.596 1.00 0.00 C ATOM 399 ND1 HIS A 26 23.752 1.015 -6.128 1.00 0.00 N ATOM 400 CD2 HIS A 26 22.038 1.154 -4.753 1.00 0.00 C ATOM 401 CE1 HIS A 26 23.502 -0.199 -5.604 1.00 0.00 C ATOM 402 NE2 HIS A 26 22.469 -0.170 -4.766 1.00 0.00 N ATOM 0 H HIS A 26 24.778 2.545 -4.825 1.00 0.00 H new ATOM 0 HA HIS A 26 24.341 3.426 -7.491 1.00 0.00 H new ATOM 0 HB2 HIS A 26 22.542 3.955 -5.082 1.00 0.00 H new ATOM 0 HB3 HIS A 26 22.054 3.550 -6.716 1.00 0.00 H new ATOM 0 HD1 HIS A 26 24.489 1.244 -6.795 1.00 0.00 H new ATOM 0 HD2 HIS A 26 21.213 1.536 -4.170 1.00 0.00 H new ATOM 0 HE1 HIS A 26 24.070 -1.088 -5.835 1.00 0.00 H new ATOM 410 N THR A 27 24.854 5.816 -5.380 1.00 0.00 N ATOM 411 CA THR A 27 25.056 7.283 -5.288 1.00 0.00 C ATOM 412 C THR A 27 26.531 7.609 -5.531 1.00 0.00 C ATOM 413 O THR A 27 26.891 8.735 -5.813 1.00 0.00 O ATOM 414 CB THR A 27 24.648 7.655 -3.861 1.00 0.00 C ATOM 415 OG1 THR A 27 25.534 7.034 -2.940 1.00 0.00 O ATOM 416 CG2 THR A 27 23.218 7.180 -3.596 1.00 0.00 C ATOM 0 H THR A 27 25.142 5.287 -4.557 1.00 0.00 H new ATOM 0 HA THR A 27 24.474 7.835 -6.026 1.00 0.00 H new ATOM 0 HB THR A 27 24.697 8.737 -3.740 1.00 0.00 H new ATOM 0 HG1 THR A 27 25.865 7.702 -2.303 1.00 0.00 H new ATOM 0 HG21 THR A 27 22.929 7.446 -2.579 1.00 0.00 H new ATOM 0 HG22 THR A 27 22.539 7.657 -4.303 1.00 0.00 H new ATOM 0 HG23 THR A 27 23.166 6.098 -3.717 1.00 0.00 H new ATOM 424 N GLY A 28 27.389 6.628 -5.422 1.00 0.00 N ATOM 425 CA GLY A 28 28.840 6.881 -5.646 1.00 0.00 C ATOM 426 C GLY A 28 29.440 5.735 -6.462 1.00 0.00 C ATOM 427 O GLY A 28 28.830 5.353 -7.447 1.00 0.00 O ATOM 428 OXT GLY A 28 30.498 5.258 -6.087 1.00 0.00 O ATOM 0 H GLY A 28 27.147 5.665 -5.188 1.00 0.00 H new ATOM 0 HA2 GLY A 28 28.978 7.826 -6.171 1.00 0.00 H new ATOM 0 HA3 GLY A 28 29.356 6.969 -4.690 1.00 0.00 H new TER 432 GLY A 28 HETATM 433 ZN ZN A 29 21.747 -1.736 -3.769 1.00 0.00 ZN