USER MOD reduce.3.24.130724 H: found=0, std=0, add=229, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 229 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 Set 1.1: A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 23 LYS NZ :NH3+ 171:sc= 0 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 152:sc= -2.58! (180deg=-4.48!) 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= -0.883 K(o=-0.88,f=-0.28) 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 ----------------------------------------------------------------- ATOM 1 N PRO A 1 -1.685 15.311 -3.045 1.00 0.00 N ATOM 2 CA PRO A 1 -1.656 14.872 -4.467 1.00 0.00 C ATOM 3 C PRO A 1 -2.968 15.187 -5.185 1.00 0.00 C ATOM 4 O PRO A 1 -2.983 15.914 -6.178 1.00 0.00 O ATOM 5 CB PRO A 1 -1.385 13.371 -4.482 1.00 0.00 C ATOM 6 CG PRO A 1 -1.462 12.970 -3.046 1.00 0.00 C ATOM 7 CD PRO A 1 -1.135 14.204 -2.243 1.00 0.00 C ATOM 0 H2 PRO A 1 -2.638 15.529 -2.754 1.00 0.00 H new ATOM 0 H3 PRO A 1 -1.132 16.159 -2.917 1.00 0.00 H new ATOM 0 HA PRO A 1 -0.873 15.412 -4.999 1.00 0.00 H new ATOM 0 HB2 PRO A 1 -2.122 12.839 -5.084 1.00 0.00 H new ATOM 0 HB3 PRO A 1 -0.406 13.147 -4.906 1.00 0.00 H new ATOM 0 HG2 PRO A 1 -2.456 12.598 -2.799 1.00 0.00 H new ATOM 0 HG3 PRO A 1 -0.758 12.167 -2.828 1.00 0.00 H new ATOM 0 HD2 PRO A 1 -1.588 14.166 -1.252 1.00 0.00 H new ATOM 0 HD3 PRO A 1 -0.060 14.312 -2.098 1.00 0.00 H new ATOM 17 N LEU A 2 -4.066 14.640 -4.673 1.00 0.00 N ATOM 18 CA LEU A 2 -5.378 14.867 -5.260 1.00 0.00 C ATOM 19 C LEU A 2 -6.301 15.529 -4.223 1.00 0.00 C ATOM 20 O LEU A 2 -6.012 16.631 -3.756 1.00 0.00 O ATOM 21 CB LEU A 2 -5.953 13.533 -5.781 1.00 0.00 C ATOM 22 CG LEU A 2 -4.917 12.473 -6.155 1.00 0.00 C ATOM 23 CD1 LEU A 2 -4.532 11.656 -4.931 1.00 0.00 C ATOM 24 CD2 LEU A 2 -5.463 11.570 -7.249 1.00 0.00 C ATOM 0 H LEU A 2 -4.071 14.036 -3.851 1.00 0.00 H new ATOM 0 HA LEU A 2 -5.296 15.545 -6.110 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -6.612 13.119 -5.018 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -6.569 13.740 -6.656 1.00 0.00 H new ATOM 0 HG LEU A 2 -4.024 12.972 -6.531 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -3.794 10.905 -5.212 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -4.109 12.314 -4.172 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -5.417 11.162 -4.530 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -4.716 10.819 -7.507 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -6.368 11.076 -6.895 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -5.697 12.167 -8.130 1.00 0.00 H new ATOM 36 N SER A 3 -7.385 14.858 -3.841 1.00 0.00 N ATOM 37 CA SER A 3 -8.304 15.380 -2.843 1.00 0.00 C ATOM 38 C SER A 3 -8.658 14.276 -1.853 1.00 0.00 C ATOM 39 O SER A 3 -9.251 14.526 -0.804 1.00 0.00 O ATOM 40 CB SER A 3 -9.574 15.916 -3.509 1.00 0.00 C ATOM 41 OG SER A 3 -9.390 17.247 -3.961 1.00 0.00 O ATOM 0 H SER A 3 -7.646 13.945 -4.213 1.00 0.00 H new ATOM 0 HA SER A 3 -7.822 16.202 -2.314 1.00 0.00 H new ATOM 0 HB2 SER A 3 -9.845 15.277 -4.350 1.00 0.00 H new ATOM 0 HB3 SER A 3 -10.402 15.880 -2.801 1.00 0.00 H new ATOM 0 HG SER A 3 -10.215 17.566 -4.384 1.00 0.00 H new ATOM 47 N ARG A 4 -8.297 13.046 -2.218 1.00 0.00 N ATOM 48 CA ARG A 4 -8.574 11.881 -1.402 1.00 0.00 C ATOM 49 C ARG A 4 -7.293 11.190 -0.981 1.00 0.00 C ATOM 50 O ARG A 4 -7.207 10.588 0.090 1.00 0.00 O ATOM 51 CB ARG A 4 -9.422 10.910 -2.219 1.00 0.00 C ATOM 52 CG ARG A 4 -8.621 10.042 -3.191 1.00 0.00 C ATOM 53 CD ARG A 4 -9.354 9.878 -4.511 1.00 0.00 C ATOM 54 NE ARG A 4 -10.428 8.893 -4.425 1.00 0.00 N ATOM 55 CZ ARG A 4 -11.465 8.849 -5.260 1.00 0.00 C ATOM 56 NH1 ARG A 4 -11.565 9.726 -6.251 1.00 0.00 N ATOM 57 NH2 ARG A 4 -12.402 7.924 -5.106 1.00 0.00 N ATOM 0 H ARG A 4 -7.806 12.837 -3.087 1.00 0.00 H new ATOM 0 HA ARG A 4 -9.102 12.197 -0.502 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -9.970 10.260 -1.536 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -10.163 11.477 -2.782 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -7.645 10.494 -3.367 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -8.443 9.063 -2.747 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -9.768 10.839 -4.817 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -8.646 9.575 -5.283 1.00 0.00 H new ATOM 0 HE ARG A 4 -10.382 8.197 -3.681 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -10.846 10.438 -6.376 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -12.361 9.688 -6.887 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -12.329 7.246 -4.348 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -13.196 7.891 -5.746 1.00 0.00 H new ATOM 71 N GLY A 5 -6.323 11.244 -1.868 1.00 0.00 N ATOM 72 CA GLY A 5 -5.065 10.582 -1.634 1.00 0.00 C ATOM 73 C GLY A 5 -5.146 9.145 -2.085 1.00 0.00 C ATOM 74 O GLY A 5 -4.679 8.242 -1.393 1.00 0.00 O ATOM 0 H GLY A 5 -6.385 11.740 -2.757 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -4.269 11.096 -2.172 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -4.813 10.625 -0.574 1.00 0.00 H new ATOM 78 N LYS A 6 -5.759 8.933 -3.254 1.00 0.00 N ATOM 79 CA LYS A 6 -5.915 7.590 -3.796 1.00 0.00 C ATOM 80 C LYS A 6 -4.579 6.950 -4.074 1.00 0.00 C ATOM 81 O LYS A 6 -4.487 5.736 -4.237 1.00 0.00 O ATOM 82 CB LYS A 6 -6.768 7.576 -5.038 1.00 0.00 C ATOM 83 CG LYS A 6 -6.266 8.477 -6.155 1.00 0.00 C ATOM 84 CD LYS A 6 -6.172 7.725 -7.474 1.00 0.00 C ATOM 85 CE LYS A 6 -5.638 8.609 -8.590 1.00 0.00 C ATOM 86 NZ LYS A 6 -6.623 9.650 -8.994 1.00 0.00 N ATOM 0 H LYS A 6 -6.151 9.673 -3.836 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.428 7.005 -3.033 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -6.828 6.554 -5.411 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -7.781 7.878 -4.772 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -6.937 9.329 -6.267 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -5.286 8.875 -5.891 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -5.521 6.859 -7.353 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -7.157 7.348 -7.749 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -4.716 9.089 -8.263 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -5.387 7.992 -9.453 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -6.118 10.480 -9.366 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -7.250 9.267 -9.730 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -7.190 9.931 -8.168 1.00 0.00 H new ATOM 100 N LYS A 7 -3.528 7.758 -4.065 1.00 0.00 N ATOM 101 CA LYS A 7 -2.183 7.225 -4.243 1.00 0.00 C ATOM 102 C LYS A 7 -2.001 6.092 -3.246 1.00 0.00 C ATOM 103 O LYS A 7 -1.172 5.199 -3.410 1.00 0.00 O ATOM 104 CB LYS A 7 -1.104 8.286 -4.010 1.00 0.00 C ATOM 105 CG LYS A 7 -1.603 9.603 -3.434 1.00 0.00 C ATOM 106 CD LYS A 7 -1.954 9.467 -1.962 1.00 0.00 C ATOM 107 CE LYS A 7 -0.725 9.158 -1.124 1.00 0.00 C ATOM 108 NZ LYS A 7 -0.559 10.125 -0.003 1.00 0.00 N ATOM 0 H LYS A 7 -3.577 8.769 -3.939 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.074 6.879 -5.271 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -0.352 7.875 -3.336 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -0.605 8.488 -4.958 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -0.838 10.369 -3.558 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.480 9.936 -3.989 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.414 10.390 -1.609 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -2.692 8.675 -1.834 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -0.804 8.148 -0.723 1.00 0.00 H new ATOM 0 HE3 LYS A 7 0.162 9.181 -1.758 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 0.291 9.879 0.544 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -0.458 11.087 -0.386 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -1.393 10.085 0.616 1.00 0.00 H new ATOM 122 N TRP A 8 -2.824 6.160 -2.213 1.00 0.00 N ATOM 123 CA TRP A 8 -2.846 5.161 -1.151 1.00 0.00 C ATOM 124 C TRP A 8 -3.522 3.922 -1.657 1.00 0.00 C ATOM 125 O TRP A 8 -3.070 2.817 -1.401 1.00 0.00 O ATOM 126 CB TRP A 8 -3.588 5.655 0.096 1.00 0.00 C ATOM 127 CG TRP A 8 -5.068 5.366 0.082 1.00 0.00 C ATOM 128 CD1 TRP A 8 -5.963 5.844 -0.812 1.00 0.00 C ATOM 129 CD2 TRP A 8 -5.816 4.535 0.983 1.00 0.00 C ATOM 130 NE1 TRP A 8 -7.225 5.405 -0.523 1.00 0.00 N ATOM 131 CE2 TRP A 8 -7.165 4.600 0.582 1.00 0.00 C ATOM 132 CE3 TRP A 8 -5.485 3.754 2.091 1.00 0.00 C ATOM 133 CZ2 TRP A 8 -8.176 3.918 1.255 1.00 0.00 C ATOM 134 CZ3 TRP A 8 -6.487 3.078 2.757 1.00 0.00 C ATOM 135 CH2 TRP A 8 -7.818 3.169 2.340 1.00 0.00 C ATOM 0 H TRP A 8 -3.500 6.913 -2.084 1.00 0.00 H new ATOM 0 HA TRP A 8 -1.813 4.958 -0.868 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -3.146 5.191 0.977 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -3.439 6.730 0.193 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -5.714 6.487 -1.643 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -8.070 5.638 -1.044 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -4.460 3.680 2.422 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -9.204 3.979 0.931 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -6.239 2.469 3.614 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -8.580 2.635 2.888 1.00 0.00 H new ATOM 146 N THR A 9 -4.604 4.141 -2.402 1.00 0.00 N ATOM 147 CA THR A 9 -5.381 3.063 -2.981 1.00 0.00 C ATOM 148 C THR A 9 -4.439 2.163 -3.727 1.00 0.00 C ATOM 149 O THR A 9 -4.640 0.965 -3.821 1.00 0.00 O ATOM 150 CB THR A 9 -6.465 3.616 -3.909 1.00 0.00 C ATOM 151 OG1 THR A 9 -7.746 3.158 -3.513 1.00 0.00 O ATOM 152 CG2 THR A 9 -6.269 3.233 -5.359 1.00 0.00 C ATOM 0 H THR A 9 -4.961 5.072 -2.617 1.00 0.00 H new ATOM 0 HA THR A 9 -5.888 2.500 -2.197 1.00 0.00 H new ATOM 0 HB THR A 9 -6.388 4.700 -3.825 1.00 0.00 H new ATOM 0 HG1 THR A 9 -8.425 3.524 -4.117 1.00 0.00 H new ATOM 0 HG21 THR A 9 -7.073 3.658 -5.960 1.00 0.00 H new ATOM 0 HG22 THR A 9 -5.311 3.617 -5.710 1.00 0.00 H new ATOM 0 HG23 THR A 9 -6.281 2.147 -5.453 1.00 0.00 H new ATOM 160 N GLU A 10 -3.377 2.767 -4.200 1.00 0.00 N ATOM 161 CA GLU A 10 -2.327 2.057 -4.881 1.00 0.00 C ATOM 162 C GLU A 10 -1.875 0.897 -4.008 1.00 0.00 C ATOM 163 O GLU A 10 -1.598 -0.203 -4.487 1.00 0.00 O ATOM 164 CB GLU A 10 -1.193 3.059 -5.128 1.00 0.00 C ATOM 165 CG GLU A 10 0.129 2.717 -4.447 1.00 0.00 C ATOM 166 CD GLU A 10 0.952 1.696 -5.211 1.00 0.00 C ATOM 167 OE1 GLU A 10 0.465 0.563 -5.406 1.00 0.00 O ATOM 168 OE2 GLU A 10 2.089 2.025 -5.607 1.00 0.00 O ATOM 0 H GLU A 10 -3.217 3.771 -4.122 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.657 1.644 -5.834 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -1.022 3.134 -6.202 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -1.517 4.042 -4.787 1.00 0.00 H new ATOM 0 HG2 GLU A 10 0.714 3.629 -4.327 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -0.074 2.335 -3.447 1.00 0.00 H new ATOM 175 N LYS A 11 -1.832 1.171 -2.716 1.00 0.00 N ATOM 176 CA LYS A 11 -1.445 0.197 -1.724 1.00 0.00 C ATOM 177 C LYS A 11 -2.532 -0.810 -1.491 1.00 0.00 C ATOM 178 O LYS A 11 -2.273 -1.952 -1.144 1.00 0.00 O ATOM 179 CB LYS A 11 -1.172 0.891 -0.426 1.00 0.00 C ATOM 180 CG LYS A 11 -0.150 1.986 -0.567 1.00 0.00 C ATOM 181 CD LYS A 11 -0.210 2.977 0.590 1.00 0.00 C ATOM 182 CE LYS A 11 -1.138 2.501 1.702 1.00 0.00 C ATOM 183 NZ LYS A 11 -0.986 3.310 2.944 1.00 0.00 N ATOM 0 H LYS A 11 -2.067 2.084 -2.328 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.556 -0.315 -2.091 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -2.100 1.311 -0.039 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.822 0.163 0.306 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.847 1.547 -0.617 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.313 2.515 -1.506 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.792 3.125 0.993 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.552 3.944 0.222 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.171 2.555 1.359 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.930 1.454 1.924 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.635 2.952 3.673 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.007 3.239 3.287 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.210 4.305 2.740 1.00 0.00 H new ATOM 197 N LEU A 12 -3.752 -0.394 -1.695 1.00 0.00 N ATOM 198 CA LEU A 12 -4.861 -1.294 -1.511 1.00 0.00 C ATOM 199 C LEU A 12 -5.153 -1.896 -2.838 1.00 0.00 C ATOM 200 O LEU A 12 -5.532 -3.061 -2.955 1.00 0.00 O ATOM 201 CB LEU A 12 -6.088 -0.671 -0.897 1.00 0.00 C ATOM 202 CG LEU A 12 -6.024 0.785 -0.508 1.00 0.00 C ATOM 203 CD1 LEU A 12 -6.743 0.938 0.791 1.00 0.00 C ATOM 204 CD2 LEU A 12 -4.593 1.284 -0.397 1.00 0.00 C ATOM 0 H LEU A 12 -4.004 0.551 -1.985 1.00 0.00 H new ATOM 0 HA LEU A 12 -4.574 -2.049 -0.780 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.912 -0.793 -1.600 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -6.343 -1.244 -0.005 1.00 0.00 H new ATOM 0 HG LEU A 12 -6.496 1.389 -1.283 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -6.715 1.982 1.101 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -7.779 0.622 0.673 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -6.260 0.321 1.549 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.596 2.337 -0.115 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -4.064 0.707 0.361 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -4.091 1.167 -1.358 1.00 0.00 H new ATOM 216 N ALA A 13 -4.830 -1.131 -3.856 1.00 0.00 N ATOM 217 CA ALA A 13 -4.922 -1.652 -5.182 1.00 0.00 C ATOM 218 C ALA A 13 -3.987 -2.846 -5.204 1.00 0.00 C ATOM 219 O ALA A 13 -4.078 -3.721 -6.064 1.00 0.00 O ATOM 220 CB ALA A 13 -4.532 -0.612 -6.223 1.00 0.00 C ATOM 0 H ALA A 13 -4.508 -0.166 -3.785 1.00 0.00 H new ATOM 0 HA ALA A 13 -5.944 -1.936 -5.433 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -4.615 -1.046 -7.219 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -5.197 0.248 -6.145 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -3.504 -0.292 -6.051 1.00 0.00 H new ATOM 226 N ARG A 14 -3.089 -2.878 -4.194 1.00 0.00 N ATOM 227 CA ARG A 14 -2.148 -3.970 -4.054 1.00 0.00 C ATOM 228 C ARG A 14 -2.413 -4.764 -2.773 1.00 0.00 C ATOM 229 O ARG A 14 -1.909 -5.875 -2.614 1.00 0.00 O ATOM 230 CB ARG A 14 -0.746 -3.405 -3.978 1.00 0.00 C ATOM 231 CG ARG A 14 -0.604 -2.494 -2.784 1.00 0.00 C ATOM 232 CD ARG A 14 0.550 -2.879 -1.898 1.00 0.00 C ATOM 233 NE ARG A 14 1.774 -3.140 -2.657 1.00 0.00 N ATOM 234 CZ ARG A 14 2.404 -2.229 -3.400 1.00 0.00 C ATOM 235 NH1 ARG A 14 1.952 -0.981 -3.473 1.00 0.00 N ATOM 236 NH2 ARG A 14 3.499 -2.566 -4.068 1.00 0.00 N ATOM 0 H ARG A 14 -3.010 -2.157 -3.477 1.00 0.00 H new ATOM 0 HA ARG A 14 -2.260 -4.631 -4.913 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -0.024 -4.218 -3.909 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -0.520 -2.854 -4.891 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -0.467 -1.469 -3.128 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -1.526 -2.515 -2.203 1.00 0.00 H new ATOM 0 HD2 ARG A 14 0.735 -2.081 -1.179 1.00 0.00 H new ATOM 0 HD3 ARG A 14 0.284 -3.768 -1.326 1.00 0.00 H new ATOM 0 HE ARG A 14 2.171 -4.079 -2.615 1.00 0.00 H new ATOM 0 HH11 ARG A 14 1.114 -0.711 -2.957 1.00 0.00 H new ATOM 0 HH12 ARG A 14 2.443 -0.293 -4.045 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.857 -3.520 -4.013 1.00 0.00 H new ATOM 0 HH22 ARG A 14 3.983 -1.872 -4.637 1.00 0.00 H new ATOM 250 N PHE A 15 -3.168 -4.176 -1.837 1.00 0.00 N ATOM 251 CA PHE A 15 -3.428 -4.848 -0.560 1.00 0.00 C ATOM 252 C PHE A 15 -4.909 -5.072 -0.295 1.00 0.00 C ATOM 253 O PHE A 15 -5.287 -6.052 0.345 1.00 0.00 O ATOM 254 CB PHE A 15 -2.750 -4.098 0.593 1.00 0.00 C ATOM 255 CG PHE A 15 -3.388 -2.825 1.038 1.00 0.00 C ATOM 256 CD1 PHE A 15 -4.721 -2.754 1.389 1.00 0.00 C ATOM 257 CD2 PHE A 15 -2.616 -1.688 1.135 1.00 0.00 C ATOM 258 CE1 PHE A 15 -5.262 -1.583 1.817 1.00 0.00 C ATOM 259 CE2 PHE A 15 -3.141 -0.520 1.574 1.00 0.00 C ATOM 260 CZ PHE A 15 -4.474 -0.453 1.920 1.00 0.00 C ATOM 0 H PHE A 15 -3.600 -3.258 -1.936 1.00 0.00 H new ATOM 0 HA PHE A 15 -2.988 -5.843 -0.629 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -2.698 -4.769 1.450 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -1.724 -3.878 0.298 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -5.340 -3.637 1.323 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -1.574 -1.729 0.856 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -6.309 -1.536 2.077 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -2.517 0.358 1.653 1.00 0.00 H new ATOM 0 HZ PHE A 15 -4.899 0.476 2.269 1.00 0.00 H new ATOM 270 N GLN A 16 -5.743 -4.177 -0.795 1.00 0.00 N ATOM 271 CA GLN A 16 -7.191 -4.288 -0.636 1.00 0.00 C ATOM 272 C GLN A 16 -7.665 -5.724 -0.890 1.00 0.00 C ATOM 273 O GLN A 16 -8.740 -6.131 -0.450 1.00 0.00 O ATOM 274 CB GLN A 16 -7.874 -3.323 -1.605 1.00 0.00 C ATOM 275 CG GLN A 16 -8.194 -3.922 -2.967 1.00 0.00 C ATOM 276 CD GLN A 16 -9.610 -4.456 -3.053 1.00 0.00 C ATOM 277 OE1 GLN A 16 -10.578 -3.700 -2.965 1.00 0.00 O ATOM 278 NE2 GLN A 16 -9.739 -5.767 -3.225 1.00 0.00 N ATOM 0 H GLN A 16 -5.443 -3.356 -1.320 1.00 0.00 H new ATOM 0 HA GLN A 16 -7.456 -4.029 0.389 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -8.799 -2.966 -1.152 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -7.232 -2.453 -1.746 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -8.049 -3.163 -3.736 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -7.492 -4.729 -3.178 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -8.909 -6.357 -3.293 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -10.668 -6.184 -3.289 1.00 0.00 H new ATOM 287 N ARG A 17 -6.838 -6.477 -1.602 1.00 0.00 N ATOM 288 CA ARG A 17 -7.110 -7.866 -1.936 1.00 0.00 C ATOM 289 C ARG A 17 -7.642 -8.639 -0.741 1.00 0.00 C ATOM 290 O ARG A 17 -8.667 -9.316 -0.822 1.00 0.00 O ATOM 291 CB ARG A 17 -5.822 -8.524 -2.434 1.00 0.00 C ATOM 292 CG ARG A 17 -4.545 -7.865 -1.910 1.00 0.00 C ATOM 293 CD ARG A 17 -3.365 -8.815 -1.958 1.00 0.00 C ATOM 294 NE ARG A 17 -2.882 -9.028 -3.320 1.00 0.00 N ATOM 295 CZ ARG A 17 -1.933 -9.906 -3.640 1.00 0.00 C ATOM 296 NH1 ARG A 17 -1.369 -10.655 -2.700 1.00 0.00 N ATOM 297 NH2 ARG A 17 -1.549 -10.037 -4.902 1.00 0.00 N ATOM 0 H ARG A 17 -5.949 -6.135 -1.968 1.00 0.00 H new ATOM 0 HA ARG A 17 -7.874 -7.884 -2.713 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -5.825 -9.573 -2.139 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -5.811 -8.499 -3.524 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.323 -6.978 -2.504 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -4.702 -7.531 -0.884 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -2.556 -8.417 -1.346 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -3.653 -9.772 -1.523 1.00 0.00 H new ATOM 0 HE ARG A 17 -3.295 -8.472 -4.069 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -1.662 -10.559 -1.728 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -0.643 -11.326 -2.950 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -1.980 -9.465 -5.628 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -0.822 -10.709 -5.147 1.00 0.00 H new ATOM 311 N SER A 18 -6.924 -8.533 0.359 1.00 0.00 N ATOM 312 CA SER A 18 -7.298 -9.223 1.590 1.00 0.00 C ATOM 313 C SER A 18 -8.232 -8.383 2.443 1.00 0.00 C ATOM 314 O SER A 18 -8.631 -8.795 3.533 1.00 0.00 O ATOM 315 CB SER A 18 -6.064 -9.568 2.405 1.00 0.00 C ATOM 316 OG SER A 18 -5.049 -10.136 1.595 1.00 0.00 O ATOM 0 H SER A 18 -6.074 -7.975 0.432 1.00 0.00 H new ATOM 0 HA SER A 18 -7.817 -10.136 1.298 1.00 0.00 H new ATOM 0 HB2 SER A 18 -5.684 -8.669 2.890 1.00 0.00 H new ATOM 0 HB3 SER A 18 -6.333 -10.267 3.197 1.00 0.00 H new ATOM 0 HG SER A 18 -4.268 -10.345 2.148 1.00 0.00 H new ATOM 322 N SER A 19 -8.589 -7.208 1.946 1.00 0.00 N ATOM 323 CA SER A 19 -9.490 -6.317 2.671 1.00 0.00 C ATOM 324 C SER A 19 -10.812 -7.012 2.987 1.00 0.00 C ATOM 325 O SER A 19 -11.622 -6.503 3.760 1.00 0.00 O ATOM 326 CB SER A 19 -9.759 -5.059 1.853 1.00 0.00 C ATOM 327 OG SER A 19 -10.072 -3.959 2.690 1.00 0.00 O ATOM 0 H SER A 19 -8.271 -6.848 1.046 1.00 0.00 H new ATOM 0 HA SER A 19 -9.007 -6.044 3.609 1.00 0.00 H new ATOM 0 HB2 SER A 19 -8.884 -4.821 1.248 1.00 0.00 H new ATOM 0 HB3 SER A 19 -10.583 -5.240 1.163 1.00 0.00 H new ATOM 0 HG SER A 19 -10.238 -3.166 2.139 1.00 0.00 H new ATOM 333 N ALA A 20 -11.024 -8.174 2.378 1.00 0.00 N ATOM 334 CA ALA A 20 -12.249 -8.935 2.589 1.00 0.00 C ATOM 335 C ALA A 20 -12.364 -9.407 4.030 1.00 0.00 C ATOM 336 O ALA A 20 -13.444 -9.386 4.621 1.00 0.00 O ATOM 337 CB ALA A 20 -12.306 -10.119 1.636 1.00 0.00 C ATOM 0 H ALA A 20 -10.363 -8.609 1.734 1.00 0.00 H new ATOM 0 HA ALA A 20 -13.094 -8.277 2.384 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -13.226 -10.678 1.805 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -12.284 -9.759 0.607 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -11.449 -10.769 1.812 1.00 0.00 H new ATOM 343 N LYS A 21 -11.238 -9.807 4.597 1.00 0.00 N ATOM 344 CA LYS A 21 -11.190 -10.257 5.973 1.00 0.00 C ATOM 345 C LYS A 21 -10.114 -9.501 6.720 1.00 0.00 C ATOM 346 O LYS A 21 -9.091 -10.053 7.124 1.00 0.00 O ATOM 347 CB LYS A 21 -10.911 -11.745 6.051 1.00 0.00 C ATOM 348 CG LYS A 21 -11.670 -12.572 5.025 1.00 0.00 C ATOM 349 CD LYS A 21 -12.256 -13.833 5.643 1.00 0.00 C ATOM 350 CE LYS A 21 -13.702 -14.043 5.217 1.00 0.00 C ATOM 351 NZ LYS A 21 -14.292 -15.258 5.842 1.00 0.00 N ATOM 0 H LYS A 21 -10.338 -9.828 4.118 1.00 0.00 H new ATOM 0 HA LYS A 21 -12.161 -10.064 6.429 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -9.842 -11.911 5.917 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -11.166 -12.100 7.049 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -12.471 -11.972 4.594 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -11.001 -12.844 4.209 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -11.659 -14.696 5.347 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -12.202 -13.766 6.730 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -14.293 -13.169 5.493 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -13.752 -14.132 4.132 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -15.277 -15.367 5.527 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -13.744 -16.095 5.559 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -14.268 -15.162 6.877 1.00 0.00 H new ATOM 365 N LYS A 22 -10.372 -8.235 6.890 1.00 0.00 N ATOM 366 CA LYS A 22 -9.456 -7.340 7.588 1.00 0.00 C ATOM 367 C LYS A 22 -9.690 -7.383 9.091 1.00 0.00 C ATOM 368 O LYS A 22 -8.761 -7.589 9.872 1.00 0.00 O ATOM 369 CB LYS A 22 -9.597 -5.906 7.066 1.00 0.00 C ATOM 370 CG LYS A 22 -10.999 -5.333 7.207 1.00 0.00 C ATOM 371 CD LYS A 22 -11.266 -4.252 6.172 1.00 0.00 C ATOM 372 CE LYS A 22 -12.698 -3.748 6.248 1.00 0.00 C ATOM 373 NZ LYS A 22 -12.766 -2.260 6.208 1.00 0.00 N ATOM 0 H LYS A 22 -11.221 -7.782 6.553 1.00 0.00 H new ATOM 0 HA LYS A 22 -8.440 -7.682 7.392 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -8.897 -5.264 7.602 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -9.310 -5.883 6.015 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -11.732 -6.132 7.098 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -11.125 -4.919 8.208 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -10.578 -3.421 6.327 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -11.070 -4.646 5.175 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -13.272 -4.160 5.418 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -13.161 -4.108 7.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -13.759 -1.956 6.262 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -12.239 -1.867 7.014 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -12.347 -1.917 5.320 1.00 0.00 H new ATOM 387 N LYS A 23 -10.939 -7.204 9.485 1.00 0.00 N ATOM 388 CA LYS A 23 -11.315 -7.238 10.891 1.00 0.00 C ATOM 389 C LYS A 23 -12.608 -8.024 11.075 1.00 0.00 C ATOM 390 O LYS A 23 -13.593 -7.511 11.606 1.00 0.00 O ATOM 391 CB LYS A 23 -11.475 -5.819 11.442 1.00 0.00 C ATOM 392 CG LYS A 23 -12.333 -4.916 10.572 1.00 0.00 C ATOM 393 CD LYS A 23 -11.731 -3.526 10.448 1.00 0.00 C ATOM 394 CE LYS A 23 -12.808 -2.462 10.304 1.00 0.00 C ATOM 395 NZ LYS A 23 -12.263 -1.194 9.745 1.00 0.00 N ATOM 0 H LYS A 23 -11.716 -7.032 8.847 1.00 0.00 H new ATOM 0 HA LYS A 23 -10.520 -7.736 11.446 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -11.915 -5.873 12.438 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -10.488 -5.369 11.554 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -12.439 -5.357 9.581 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -13.334 -4.843 10.997 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -11.122 -3.312 11.327 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -11.067 -3.492 9.584 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -13.601 -2.834 9.655 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -13.258 -2.266 11.277 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -13.047 -0.549 9.520 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -11.637 -0.747 10.445 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -11.724 -1.399 8.880 1.00 0.00 H new ATOM 409 N ARG A 24 -12.591 -9.271 10.629 1.00 0.00 N ATOM 410 CA ARG A 24 -13.757 -10.140 10.737 1.00 0.00 C ATOM 411 C ARG A 24 -14.944 -9.554 9.980 1.00 0.00 C ATOM 412 O ARG A 24 -16.087 -9.981 10.251 1.00 0.00 O ATOM 413 CB ARG A 24 -14.128 -10.350 12.206 1.00 0.00 C ATOM 414 CG ARG A 24 -13.336 -11.458 12.881 1.00 0.00 C ATOM 415 CD ARG A 24 -12.914 -11.066 14.288 1.00 0.00 C ATOM 416 NE ARG A 24 -14.052 -10.999 15.202 1.00 0.00 N ATOM 417 CZ ARG A 24 -13.940 -10.780 16.510 1.00 0.00 C ATOM 418 NH1 ARG A 24 -12.745 -10.604 17.061 1.00 0.00 N ATOM 419 NH2 ARG A 24 -15.026 -10.735 17.270 1.00 0.00 N ATOM 420 OXT ARG A 24 -14.722 -8.674 9.122 1.00 0.00 O ATOM 0 H ARG A 24 -11.781 -9.706 10.187 1.00 0.00 H new ATOM 0 HA ARG A 24 -13.504 -11.102 10.292 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -13.969 -9.418 12.749 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -15.191 -10.581 12.274 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -13.939 -12.365 12.921 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -12.452 -11.689 12.286 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -12.189 -11.788 14.664 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -12.414 -10.098 14.260 1.00 0.00 H new ATOM 0 HE ARG A 24 -14.987 -11.128 14.815 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -11.906 -10.636 16.481 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -12.666 -10.437 18.064 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -15.947 -10.868 16.852 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -14.940 -10.567 18.272 1.00 0.00 H new TER 434 ARG A 24