USER MOD reduce.3.24.130724 H: found=0, std=0, add=219, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 220 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 3 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 GLN : amide:sc= -0.0453 K(o=-0.045,f=-3.2!) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 17 N LEU A 2 -7.953 13.894 -6.539 1.00 0.00 N ATOM 18 CA LEU A 2 -6.962 13.243 -5.687 1.00 0.00 C ATOM 19 C LEU A 2 -6.859 13.915 -4.327 1.00 0.00 C ATOM 20 O LEU A 2 -5.897 13.713 -3.590 1.00 0.00 O ATOM 21 CB LEU A 2 -5.599 13.201 -6.374 1.00 0.00 C ATOM 22 CG LEU A 2 -4.618 14.350 -6.070 1.00 0.00 C ATOM 23 CD1 LEU A 2 -5.350 15.665 -5.827 1.00 0.00 C ATOM 24 CD2 LEU A 2 -3.740 13.992 -4.876 1.00 0.00 C ATOM 0 HA LEU A 2 -7.297 12.219 -5.522 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -5.114 12.263 -6.104 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -5.765 13.175 -7.451 1.00 0.00 H new ATOM 0 HG LEU A 2 -3.983 14.488 -6.945 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -4.625 16.451 -5.616 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -5.925 15.930 -6.714 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -6.024 15.555 -4.977 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -3.052 14.812 -4.672 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -4.368 13.819 -4.002 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -3.172 13.089 -5.100 1.00 0.00 H new ATOM 36 N SER A 3 -7.882 14.670 -3.977 1.00 0.00 N ATOM 37 CA SER A 3 -7.926 15.326 -2.676 1.00 0.00 C ATOM 38 C SER A 3 -8.231 14.268 -1.630 1.00 0.00 C ATOM 39 O SER A 3 -8.619 14.559 -0.499 1.00 0.00 O ATOM 40 CB SER A 3 -8.993 16.421 -2.658 1.00 0.00 C ATOM 41 OG SER A 3 -8.421 17.688 -2.379 1.00 0.00 O ATOM 0 H SER A 3 -8.693 14.847 -4.570 1.00 0.00 H new ATOM 0 HA SER A 3 -6.968 15.801 -2.464 1.00 0.00 H new ATOM 0 HB2 SER A 3 -9.502 16.453 -3.621 1.00 0.00 H new ATOM 0 HB3 SER A 3 -9.747 16.186 -1.907 1.00 0.00 H new ATOM 0 HG SER A 3 -9.124 18.371 -2.375 1.00 0.00 H new ATOM 47 N ARG A 4 -8.073 13.029 -2.068 1.00 0.00 N ATOM 48 CA ARG A 4 -8.333 11.861 -1.277 1.00 0.00 C ATOM 49 C ARG A 4 -7.042 11.139 -0.943 1.00 0.00 C ATOM 50 O ARG A 4 -6.911 10.506 0.105 1.00 0.00 O ATOM 51 CB ARG A 4 -9.237 10.960 -2.111 1.00 0.00 C ATOM 52 CG ARG A 4 -8.490 9.960 -2.998 1.00 0.00 C ATOM 53 CD ARG A 4 -9.238 9.725 -4.297 1.00 0.00 C ATOM 54 NE ARG A 4 -10.241 8.668 -4.174 1.00 0.00 N ATOM 55 CZ ARG A 4 -11.529 8.887 -3.910 1.00 0.00 C ATOM 56 NH1 ARG A 4 -11.983 10.123 -3.736 1.00 0.00 N ATOM 57 NH2 ARG A 4 -12.368 7.864 -3.818 1.00 0.00 N ATOM 0 H ARG A 4 -7.751 12.814 -3.012 1.00 0.00 H new ATOM 0 HA ARG A 4 -8.806 12.133 -0.333 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -9.898 10.410 -1.442 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -9.870 11.585 -2.742 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -7.489 10.335 -3.213 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -8.370 9.016 -2.467 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -9.724 10.650 -4.607 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -8.528 9.460 -5.080 1.00 0.00 H new ATOM 0 HE ARG A 4 -9.936 7.703 -4.298 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -11.344 10.915 -3.804 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -12.970 10.280 -3.534 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -12.027 6.912 -3.949 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -13.354 8.030 -3.616 1.00 0.00 H new ATOM 71 N GLY A 5 -6.112 11.213 -1.876 1.00 0.00 N ATOM 72 CA GLY A 5 -4.851 10.537 -1.716 1.00 0.00 C ATOM 73 C GLY A 5 -4.955 9.101 -2.171 1.00 0.00 C ATOM 74 O GLY A 5 -4.487 8.192 -1.488 1.00 0.00 O ATOM 0 H GLY A 5 -6.211 11.734 -2.747 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -4.081 11.051 -2.291 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -4.544 10.571 -0.671 1.00 0.00 H new ATOM 78 N LYS A 6 -5.579 8.896 -3.334 1.00 0.00 N ATOM 79 CA LYS A 6 -5.747 7.552 -3.878 1.00 0.00 C ATOM 80 C LYS A 6 -4.412 6.890 -4.107 1.00 0.00 C ATOM 81 O LYS A 6 -4.330 5.674 -4.267 1.00 0.00 O ATOM 82 CB LYS A 6 -6.547 7.552 -5.156 1.00 0.00 C ATOM 83 CG LYS A 6 -6.063 8.545 -6.202 1.00 0.00 C ATOM 84 CD LYS A 6 -7.199 9.001 -7.106 1.00 0.00 C ATOM 85 CE LYS A 6 -6.734 9.178 -8.542 1.00 0.00 C ATOM 86 NZ LYS A 6 -7.786 9.799 -9.393 1.00 0.00 N ATOM 0 H LYS A 6 -5.972 9.639 -3.911 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.304 6.981 -3.135 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -6.523 6.550 -5.585 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -7.588 7.772 -4.918 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -5.621 9.410 -5.707 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -5.279 8.087 -6.805 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -8.007 8.271 -7.072 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -7.604 9.943 -6.735 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -5.839 9.800 -8.560 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -6.457 8.209 -8.956 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -7.430 9.903 -10.365 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -8.632 9.194 -9.397 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -8.032 10.735 -9.013 1.00 0.00 H new ATOM 100 N LYS A 7 -3.355 7.684 -4.062 1.00 0.00 N ATOM 101 CA LYS A 7 -2.006 7.144 -4.194 1.00 0.00 C ATOM 102 C LYS A 7 -1.861 6.009 -3.192 1.00 0.00 C ATOM 103 O LYS A 7 -1.037 5.110 -3.332 1.00 0.00 O ATOM 104 CB LYS A 7 -0.931 8.202 -3.920 1.00 0.00 C ATOM 105 CG LYS A 7 -1.462 9.584 -3.567 1.00 0.00 C ATOM 106 CD LYS A 7 -1.779 9.697 -2.087 1.00 0.00 C ATOM 107 CE LYS A 7 -0.537 9.501 -1.234 1.00 0.00 C ATOM 108 NZ LYS A 7 -0.241 10.699 -0.400 1.00 0.00 N ATOM 0 H LYS A 7 -3.400 8.695 -3.936 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.865 6.798 -5.218 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -0.299 7.853 -3.103 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -0.295 8.288 -4.801 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -0.725 10.339 -3.841 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.360 9.789 -4.149 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.213 10.676 -1.881 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.528 8.953 -1.817 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -0.673 8.634 -0.588 1.00 0.00 H new ATOM 0 HE3 LYS A 7 0.316 9.287 -1.878 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 0.613 10.525 0.167 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -0.085 11.522 -1.017 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -1.044 10.888 0.233 1.00 0.00 H new ATOM 122 N TRP A 8 -2.714 6.087 -2.186 1.00 0.00 N ATOM 123 CA TRP A 8 -2.779 5.091 -1.123 1.00 0.00 C ATOM 124 C TRP A 8 -3.448 3.858 -1.645 1.00 0.00 C ATOM 125 O TRP A 8 -3.014 2.749 -1.372 1.00 0.00 O ATOM 126 CB TRP A 8 -3.556 5.596 0.098 1.00 0.00 C ATOM 127 CG TRP A 8 -5.036 5.322 0.032 1.00 0.00 C ATOM 128 CD1 TRP A 8 -5.895 5.816 -0.889 1.00 0.00 C ATOM 129 CD2 TRP A 8 -5.823 4.491 0.900 1.00 0.00 C ATOM 130 NE1 TRP A 8 -7.169 5.385 -0.649 1.00 0.00 N ATOM 131 CE2 TRP A 8 -7.157 4.572 0.452 1.00 0.00 C ATOM 132 CE3 TRP A 8 -5.538 3.700 2.014 1.00 0.00 C ATOM 133 CZ2 TRP A 8 -8.196 3.897 1.085 1.00 0.00 C ATOM 134 CZ3 TRP A 8 -6.568 3.028 2.637 1.00 0.00 C ATOM 135 CH2 TRP A 8 -7.883 3.135 2.176 1.00 0.00 C ATOM 0 H TRP A 8 -3.387 6.847 -2.080 1.00 0.00 H new ATOM 0 HA TRP A 8 -1.758 4.879 -0.807 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -3.149 5.129 0.995 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -3.399 6.670 0.199 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -5.612 6.464 -1.705 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -7.993 5.629 -1.199 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -4.526 3.616 2.382 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -9.212 3.972 0.728 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -6.355 2.409 3.496 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -8.669 2.604 2.693 1.00 0.00 H new ATOM 146 N THR A 9 -4.506 4.084 -2.423 1.00 0.00 N ATOM 147 CA THR A 9 -5.275 3.012 -3.023 1.00 0.00 C ATOM 148 C THR A 9 -4.317 2.103 -3.739 1.00 0.00 C ATOM 149 O THR A 9 -4.522 0.906 -3.836 1.00 0.00 O ATOM 150 CB THR A 9 -6.328 3.570 -3.983 1.00 0.00 C ATOM 151 OG1 THR A 9 -7.621 3.110 -3.632 1.00 0.00 O ATOM 152 CG2 THR A 9 -6.087 3.195 -5.429 1.00 0.00 C ATOM 0 H THR A 9 -4.848 5.018 -2.651 1.00 0.00 H new ATOM 0 HA THR A 9 -5.810 2.455 -2.254 1.00 0.00 H new ATOM 0 HB THR A 9 -6.252 4.653 -3.890 1.00 0.00 H new ATOM 0 HG1 THR A 9 -8.280 3.479 -4.256 1.00 0.00 H new ATOM 0 HG21 THR A 9 -6.872 3.624 -6.052 1.00 0.00 H new ATOM 0 HG22 THR A 9 -5.119 3.580 -5.748 1.00 0.00 H new ATOM 0 HG23 THR A 9 -6.097 2.110 -5.530 1.00 0.00 H new ATOM 160 N GLU A 10 -3.236 2.699 -4.180 1.00 0.00 N ATOM 161 CA GLU A 10 -2.172 1.980 -4.829 1.00 0.00 C ATOM 162 C GLU A 10 -1.752 0.819 -3.940 1.00 0.00 C ATOM 163 O GLU A 10 -1.460 -0.282 -4.408 1.00 0.00 O ATOM 164 CB GLU A 10 -1.025 2.972 -5.052 1.00 0.00 C ATOM 165 CG GLU A 10 0.256 2.664 -4.278 1.00 0.00 C ATOM 166 CD GLU A 10 1.134 1.629 -4.957 1.00 0.00 C ATOM 167 OE1 GLU A 10 0.664 0.492 -5.166 1.00 0.00 O ATOM 168 OE2 GLU A 10 2.298 1.953 -5.271 1.00 0.00 O ATOM 0 H GLU A 10 -3.071 3.702 -4.097 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.479 1.566 -5.789 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -0.791 3.000 -6.116 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -1.368 3.969 -4.775 1.00 0.00 H new ATOM 0 HG2 GLU A 10 0.825 3.585 -4.150 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -0.006 2.310 -3.281 1.00 0.00 H new ATOM 175 N LYS A 11 -1.753 1.093 -2.647 1.00 0.00 N ATOM 176 CA LYS A 11 -1.401 0.119 -1.641 1.00 0.00 C ATOM 177 C LYS A 11 -2.496 -0.885 -1.447 1.00 0.00 C ATOM 178 O LYS A 11 -2.251 -2.026 -1.081 1.00 0.00 O ATOM 179 CB LYS A 11 -1.184 0.810 -0.334 1.00 0.00 C ATOM 180 CG LYS A 11 -0.196 1.937 -0.431 1.00 0.00 C ATOM 181 CD LYS A 11 -0.302 2.886 0.756 1.00 0.00 C ATOM 182 CE LYS A 11 -1.269 2.367 1.816 1.00 0.00 C ATOM 183 NZ LYS A 11 -1.185 3.147 3.082 1.00 0.00 N ATOM 0 H LYS A 11 -2.001 2.007 -2.268 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.497 -0.390 -1.976 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.136 1.197 0.030 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.832 0.086 0.401 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.814 1.531 -0.483 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.365 2.490 -1.355 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.684 3.023 1.200 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.634 3.865 0.410 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.287 2.412 1.430 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -1.052 1.319 2.022 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.859 2.760 3.773 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.220 3.084 3.465 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.417 4.143 2.892 1.00 0.00 H new ATOM 197 N LEU A 12 -3.705 -0.469 -1.694 1.00 0.00 N ATOM 198 CA LEU A 12 -4.820 -1.363 -1.540 1.00 0.00 C ATOM 199 C LEU A 12 -5.087 -1.970 -2.863 1.00 0.00 C ATOM 200 O LEU A 12 -5.446 -3.141 -2.981 1.00 0.00 O ATOM 201 CB LEU A 12 -6.054 -0.732 -0.972 1.00 0.00 C ATOM 202 CG LEU A 12 -6.002 0.726 -0.597 1.00 0.00 C ATOM 203 CD1 LEU A 12 -6.774 0.890 0.672 1.00 0.00 C ATOM 204 CD2 LEU A 12 -4.578 1.223 -0.427 1.00 0.00 C ATOM 0 H LEU A 12 -3.944 0.474 -2.000 1.00 0.00 H new ATOM 0 HA LEU A 12 -4.548 -2.116 -0.800 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.857 -0.860 -1.698 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -6.336 -1.295 -0.082 1.00 0.00 H new ATOM 0 HG LEU A 12 -6.437 1.323 -1.398 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -6.758 1.937 0.975 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -7.805 0.574 0.514 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -6.323 0.279 1.454 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.591 2.279 -0.157 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -4.085 0.653 0.361 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -4.034 1.094 -1.363 1.00 0.00 H new ATOM 216 N ALA A 13 -4.763 -1.200 -3.876 1.00 0.00 N ATOM 217 CA ALA A 13 -4.828 -1.719 -5.201 1.00 0.00 C ATOM 218 C ALA A 13 -3.870 -2.895 -5.202 1.00 0.00 C ATOM 219 O ALA A 13 -3.917 -3.762 -6.075 1.00 0.00 O ATOM 220 CB ALA A 13 -4.438 -0.674 -6.235 1.00 0.00 C ATOM 0 H ALA A 13 -4.458 -0.230 -3.800 1.00 0.00 H new ATOM 0 HA ALA A 13 -5.840 -2.018 -5.472 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -4.500 -1.108 -7.233 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -5.116 0.176 -6.167 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -3.417 -0.340 -6.048 1.00 0.00 H new ATOM 226 N ARG A 14 -3.004 -2.919 -4.162 1.00 0.00 N ATOM 227 CA ARG A 14 -2.051 -3.993 -4.007 1.00 0.00 C ATOM 228 C ARG A 14 -2.330 -4.803 -2.744 1.00 0.00 C ATOM 229 O ARG A 14 -1.780 -5.892 -2.578 1.00 0.00 O ATOM 230 CB ARG A 14 -0.660 -3.412 -3.903 1.00 0.00 C ATOM 231 CG ARG A 14 -0.537 -2.541 -2.680 1.00 0.00 C ATOM 232 CD ARG A 14 0.554 -3.001 -1.752 1.00 0.00 C ATOM 233 NE ARG A 14 1.816 -3.250 -2.450 1.00 0.00 N ATOM 234 CZ ARG A 14 2.503 -2.321 -3.120 1.00 0.00 C ATOM 235 NH1 ARG A 14 2.075 -1.065 -3.172 1.00 0.00 N ATOM 236 NH2 ARG A 14 3.631 -2.652 -3.735 1.00 0.00 N ATOM 0 H ARG A 14 -2.961 -2.205 -3.435 1.00 0.00 H new ATOM 0 HA ARG A 14 -2.136 -4.649 -4.873 1.00 0.00 H new ATOM 0 HB2 ARG A 14 0.073 -4.217 -3.857 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -0.437 -2.828 -4.796 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -0.339 -1.514 -2.988 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -1.487 -2.536 -2.145 1.00 0.00 H new ATOM 0 HD2 ARG A 14 0.712 -2.247 -0.980 1.00 0.00 H new ATOM 0 HD3 ARG A 14 0.236 -3.913 -1.247 1.00 0.00 H new ATOM 0 HE ARG A 14 2.196 -4.196 -2.423 1.00 0.00 H new ATOM 0 HH11 ARG A 14 1.212 -0.800 -2.697 1.00 0.00 H new ATOM 0 HH12 ARG A 14 2.609 -0.365 -3.687 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.971 -3.613 -3.695 1.00 0.00 H new ATOM 0 HH22 ARG A 14 4.159 -1.946 -4.248 1.00 0.00 H new ATOM 250 N PHE A 15 -3.159 -4.274 -1.830 1.00 0.00 N ATOM 251 CA PHE A 15 -3.430 -4.999 -0.593 1.00 0.00 C ATOM 252 C PHE A 15 -4.902 -5.325 -0.434 1.00 0.00 C ATOM 253 O PHE A 15 -5.257 -6.420 0.001 1.00 0.00 O ATOM 254 CB PHE A 15 -2.845 -4.264 0.621 1.00 0.00 C ATOM 255 CG PHE A 15 -3.486 -2.983 1.024 1.00 0.00 C ATOM 256 CD1 PHE A 15 -4.831 -2.894 1.312 1.00 0.00 C ATOM 257 CD2 PHE A 15 -2.702 -1.858 1.164 1.00 0.00 C ATOM 258 CE1 PHE A 15 -5.371 -1.718 1.735 1.00 0.00 C ATOM 259 CE2 PHE A 15 -3.232 -0.679 1.567 1.00 0.00 C ATOM 260 CZ PHE A 15 -4.574 -0.596 1.865 1.00 0.00 C ATOM 0 H PHE A 15 -3.636 -3.377 -1.923 1.00 0.00 H new ATOM 0 HA PHE A 15 -2.919 -5.960 -0.654 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -2.882 -4.941 1.474 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -1.793 -4.064 0.418 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -5.461 -3.764 1.201 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -1.645 -1.918 0.948 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -6.424 -1.662 1.969 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -2.603 0.195 1.655 1.00 0.00 H new ATOM 0 HZ PHE A 15 -5.001 0.339 2.198 1.00 0.00 H new ATOM 270 N GLN A 16 -5.759 -4.402 -0.821 1.00 0.00 N ATOM 271 CA GLN A 16 -7.192 -4.637 -0.760 1.00 0.00 C ATOM 272 C GLN A 16 -7.570 -5.858 -1.599 1.00 0.00 C ATOM 273 O GLN A 16 -8.675 -6.390 -1.489 1.00 0.00 O ATOM 274 CB GLN A 16 -7.926 -3.412 -1.264 1.00 0.00 C ATOM 275 CG GLN A 16 -8.244 -2.441 -0.161 1.00 0.00 C ATOM 276 CD GLN A 16 -9.602 -2.686 0.469 1.00 0.00 C ATOM 277 OE1 GLN A 16 -9.791 -3.651 1.209 1.00 0.00 O ATOM 278 NE2 GLN A 16 -10.557 -1.811 0.177 1.00 0.00 N ATOM 0 H GLN A 16 -5.492 -3.485 -1.180 1.00 0.00 H new ATOM 0 HA GLN A 16 -7.477 -4.830 0.274 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -7.319 -2.913 -2.020 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -8.851 -3.721 -1.751 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -7.475 -2.509 0.608 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -8.211 -1.426 -0.557 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -10.357 -1.025 -0.441 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -11.491 -1.925 0.571 1.00 0.00 H new ATOM 287 N ARG A 17 -6.623 -6.293 -2.428 1.00 0.00 N ATOM 288 CA ARG A 17 -6.786 -7.449 -3.298 1.00 0.00 C ATOM 289 C ARG A 17 -7.532 -8.562 -2.591 1.00 0.00 C ATOM 290 O ARG A 17 -8.541 -9.075 -3.077 1.00 0.00 O ATOM 291 CB ARG A 17 -5.404 -7.955 -3.724 1.00 0.00 C ATOM 292 CG ARG A 17 -4.275 -7.541 -2.779 1.00 0.00 C ATOM 293 CD ARG A 17 -3.208 -8.616 -2.682 1.00 0.00 C ATOM 294 NE ARG A 17 -2.045 -8.311 -3.511 1.00 0.00 N ATOM 295 CZ ARG A 17 -1.960 -8.600 -4.809 1.00 0.00 C ATOM 296 NH1 ARG A 17 -2.965 -9.205 -5.430 1.00 0.00 N ATOM 297 NH2 ARG A 17 -0.866 -8.282 -5.487 1.00 0.00 N ATOM 0 H ARG A 17 -5.711 -5.845 -2.513 1.00 0.00 H new ATOM 0 HA ARG A 17 -7.365 -7.148 -4.171 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -5.430 -9.043 -3.789 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -5.183 -7.581 -4.724 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -3.826 -6.612 -3.132 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.683 -7.342 -1.788 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -2.895 -8.723 -1.643 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -3.630 -9.574 -2.988 1.00 0.00 H new ATOM 0 HE ARG A 17 -1.250 -7.849 -3.070 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -3.809 -9.452 -4.913 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -2.893 -9.423 -6.424 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -0.091 -7.817 -5.015 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -0.800 -8.503 -6.481 1.00 0.00 H new ATOM 311 N SER A 18 -7.016 -8.914 -1.436 1.00 0.00 N ATOM 312 CA SER A 18 -7.606 -9.963 -0.614 1.00 0.00 C ATOM 313 C SER A 18 -8.180 -9.388 0.666 1.00 0.00 C ATOM 314 O SER A 18 -9.012 -10.013 1.324 1.00 0.00 O ATOM 315 CB SER A 18 -6.570 -11.015 -0.264 1.00 0.00 C ATOM 316 OG SER A 18 -5.904 -11.491 -1.420 1.00 0.00 O ATOM 0 H SER A 18 -6.180 -8.488 -1.035 1.00 0.00 H new ATOM 0 HA SER A 18 -8.408 -10.422 -1.192 1.00 0.00 H new ATOM 0 HB2 SER A 18 -5.842 -10.594 0.429 1.00 0.00 H new ATOM 0 HB3 SER A 18 -7.053 -11.847 0.248 1.00 0.00 H new ATOM 0 HG SER A 18 -5.242 -12.166 -1.162 1.00 0.00 H new ATOM 322 N SER A 19 -7.741 -8.184 1.008 1.00 0.00 N ATOM 323 CA SER A 19 -8.225 -7.510 2.206 1.00 0.00 C ATOM 324 C SER A 19 -9.737 -7.311 2.138 1.00 0.00 C ATOM 325 O SER A 19 -10.363 -6.886 3.109 1.00 0.00 O ATOM 326 CB SER A 19 -7.531 -6.159 2.362 1.00 0.00 C ATOM 327 OG SER A 19 -6.969 -6.017 3.656 1.00 0.00 O ATOM 0 H SER A 19 -7.052 -7.655 0.474 1.00 0.00 H new ATOM 0 HA SER A 19 -7.995 -8.134 3.069 1.00 0.00 H new ATOM 0 HB2 SER A 19 -6.748 -6.061 1.610 1.00 0.00 H new ATOM 0 HB3 SER A 19 -8.247 -5.357 2.184 1.00 0.00 H new ATOM 0 HG SER A 19 -6.530 -5.144 3.728 1.00 0.00 H new ATOM 333 N ALA A 20 -10.314 -7.616 0.980 1.00 0.00 N ATOM 334 CA ALA A 20 -11.749 -7.467 0.775 1.00 0.00 C ATOM 335 C ALA A 20 -12.524 -8.600 1.431 1.00 0.00 C ATOM 336 O ALA A 20 -13.608 -8.396 1.976 1.00 0.00 O ATOM 337 CB ALA A 20 -12.064 -7.404 -0.710 1.00 0.00 C ATOM 0 H ALA A 20 -9.808 -7.969 0.168 1.00 0.00 H new ATOM 0 HA ALA A 20 -12.060 -6.534 1.245 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -13.139 -7.293 -0.849 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -11.550 -6.552 -1.155 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -11.729 -8.322 -1.192 1.00 0.00 H new ATOM 343 N LYS A 21 -11.944 -9.787 1.392 1.00 0.00 N ATOM 344 CA LYS A 21 -12.552 -10.955 1.998 1.00 0.00 C ATOM 345 C LYS A 21 -11.565 -11.618 2.932 1.00 0.00 C ATOM 346 O LYS A 21 -11.086 -12.728 2.694 1.00 0.00 O ATOM 347 CB LYS A 21 -12.997 -11.947 0.943 1.00 0.00 C ATOM 348 CG LYS A 21 -13.769 -11.319 -0.205 1.00 0.00 C ATOM 349 CD LYS A 21 -14.598 -12.352 -0.952 1.00 0.00 C ATOM 350 CE LYS A 21 -13.970 -12.710 -2.290 1.00 0.00 C ATOM 351 NZ LYS A 21 -14.582 -11.947 -3.413 1.00 0.00 N ATOM 0 H LYS A 21 -11.046 -9.966 0.943 1.00 0.00 H new ATOM 0 HA LYS A 21 -13.429 -10.631 2.558 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -12.120 -12.455 0.543 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -13.620 -12.708 1.413 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -14.423 -10.536 0.180 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -13.073 -10.842 -0.895 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -14.696 -13.251 -0.343 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -15.604 -11.965 -1.113 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -12.900 -12.507 -2.254 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -14.086 -13.779 -2.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -14.126 -12.220 -4.307 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -15.599 -12.160 -3.464 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -14.449 -10.928 -3.254 1.00 0.00 H new ATOM 365 N LYS A 22 -11.281 -10.913 3.990 1.00 0.00 N ATOM 366 CA LYS A 22 -10.350 -11.377 5.015 1.00 0.00 C ATOM 367 C LYS A 22 -11.043 -11.514 6.367 1.00 0.00 C ATOM 368 O LYS A 22 -10.617 -12.295 7.218 1.00 0.00 O ATOM 369 CB LYS A 22 -9.165 -10.417 5.130 1.00 0.00 C ATOM 370 CG LYS A 22 -7.970 -11.011 5.857 1.00 0.00 C ATOM 371 CD LYS A 22 -8.034 -10.739 7.350 1.00 0.00 C ATOM 372 CE LYS A 22 -7.373 -11.851 8.149 1.00 0.00 C ATOM 373 NZ LYS A 22 -7.459 -11.609 9.615 1.00 0.00 N ATOM 0 H LYS A 22 -11.683 -9.995 4.179 1.00 0.00 H new ATOM 0 HA LYS A 22 -9.986 -12.360 4.717 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -8.857 -10.112 4.130 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -9.487 -9.516 5.653 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -7.935 -12.087 5.683 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -7.050 -10.592 5.449 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -7.543 -9.791 7.569 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -9.075 -10.638 7.658 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -7.849 -12.802 7.910 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -6.327 -11.936 7.856 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -6.997 -12.390 10.123 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -6.983 -10.714 9.848 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -8.458 -11.554 9.900 1.00 0.00 H new ATOM 387 N LYS A 23 -12.117 -10.759 6.553 1.00 0.00 N ATOM 388 CA LYS A 23 -12.877 -10.800 7.794 1.00 0.00 C ATOM 389 C LYS A 23 -14.372 -10.802 7.496 1.00 0.00 C ATOM 390 O LYS A 23 -15.113 -9.933 7.955 1.00 0.00 O ATOM 391 CB LYS A 23 -12.517 -9.606 8.680 1.00 0.00 C ATOM 392 CG LYS A 23 -12.479 -8.282 7.933 1.00 0.00 C ATOM 393 CD LYS A 23 -11.179 -7.535 8.181 1.00 0.00 C ATOM 394 CE LYS A 23 -11.361 -6.425 9.204 1.00 0.00 C ATOM 395 NZ LYS A 23 -10.566 -5.214 8.858 1.00 0.00 N ATOM 0 H LYS A 23 -12.482 -10.109 5.857 1.00 0.00 H new ATOM 0 HA LYS A 23 -12.623 -11.717 8.326 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -13.241 -9.535 9.491 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -11.543 -9.784 9.137 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -12.597 -8.463 6.865 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -13.320 -7.663 8.246 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -10.418 -8.233 8.531 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -10.817 -7.112 7.244 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -12.416 -6.160 9.268 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -11.063 -6.786 10.188 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -10.718 -4.481 9.580 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -9.556 -5.460 8.822 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -10.868 -4.854 7.930 1.00 0.00 H new ATOM 409 N ARG A 24 -14.803 -11.788 6.722 1.00 0.00 N ATOM 410 CA ARG A 24 -16.208 -11.917 6.353 1.00 0.00 C ATOM 411 C ARG A 24 -16.668 -10.714 5.536 1.00 0.00 C ATOM 412 O ARG A 24 -16.930 -9.654 6.142 1.00 0.00 O ATOM 413 CB ARG A 24 -17.077 -12.060 7.605 1.00 0.00 C ATOM 414 CG ARG A 24 -17.325 -13.503 8.011 1.00 0.00 C ATOM 415 CD ARG A 24 -17.486 -13.638 9.516 1.00 0.00 C ATOM 416 NE ARG A 24 -16.277 -13.245 10.234 1.00 0.00 N ATOM 417 CZ ARG A 24 -16.024 -13.574 11.499 1.00 0.00 C ATOM 418 NH1 ARG A 24 -16.893 -14.303 12.188 1.00 0.00 N ATOM 419 NH2 ARG A 24 -14.898 -13.175 12.075 1.00 0.00 N ATOM 420 OXT ARG A 24 -16.759 -10.842 4.297 1.00 0.00 O ATOM 0 H ARG A 24 -14.199 -12.513 6.336 1.00 0.00 H new ATOM 0 HA ARG A 24 -16.316 -12.813 5.741 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -16.598 -11.536 8.432 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -18.035 -11.571 7.430 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -18.221 -13.873 7.513 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -16.495 -14.124 7.676 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -18.321 -13.021 9.848 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -17.734 -14.670 9.763 1.00 0.00 H new ATOM 0 HE ARG A 24 -15.585 -12.685 9.737 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -17.759 -14.614 11.749 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -16.694 -14.552 13.157 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -14.226 -12.616 11.549 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -14.704 -13.427 13.044 1.00 0.00 H new