USER MOD reduce.3.24.130724 H: found=0, std=0, add=219, rem=0, adj=5 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 Set 1.1: A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 SER OG : rot 180:sc= -0.0101 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=-0.00294 X(o=-0.0029,f=0) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= -1.02 USER MOD Single : A 21 LYS NZ :NH3+ -175:sc= -0.318 (180deg=-0.351) USER MOD ----------------------------------------------------------------- ATOM 17 N LEU A 2 -4.900 14.771 -4.745 1.00 0.00 N ATOM 18 CA LEU A 2 -6.295 14.946 -5.115 1.00 0.00 C ATOM 19 C LEU A 2 -7.073 15.532 -3.926 1.00 0.00 C ATOM 20 O LEU A 2 -6.774 16.638 -3.476 1.00 0.00 O ATOM 21 CB LEU A 2 -6.878 13.600 -5.590 1.00 0.00 C ATOM 22 CG LEU A 2 -5.863 12.614 -6.163 1.00 0.00 C ATOM 23 CD1 LEU A 2 -5.213 11.810 -5.045 1.00 0.00 C ATOM 24 CD2 LEU A 2 -6.537 11.689 -7.165 1.00 0.00 C ATOM 0 HA LEU A 2 -6.382 15.650 -5.943 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -7.385 13.126 -4.750 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -7.635 13.798 -6.349 1.00 0.00 H new ATOM 0 HG LEU A 2 -5.084 13.175 -6.679 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -4.492 11.112 -5.471 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -4.702 12.487 -4.360 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -5.979 11.255 -4.503 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -5.803 10.991 -7.567 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -7.333 11.133 -6.669 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -6.959 12.279 -7.978 1.00 0.00 H new ATOM 36 N SER A 3 -8.044 14.790 -3.401 1.00 0.00 N ATOM 37 CA SER A 3 -8.822 15.233 -2.256 1.00 0.00 C ATOM 38 C SER A 3 -8.943 14.089 -1.257 1.00 0.00 C ATOM 39 O SER A 3 -9.375 14.277 -0.119 1.00 0.00 O ATOM 40 CB SER A 3 -10.209 15.702 -2.697 1.00 0.00 C ATOM 41 OG SER A 3 -11.087 15.813 -1.590 1.00 0.00 O ATOM 0 H SER A 3 -8.310 13.872 -3.757 1.00 0.00 H new ATOM 0 HA SER A 3 -8.315 16.074 -1.784 1.00 0.00 H new ATOM 0 HB2 SER A 3 -10.128 16.666 -3.198 1.00 0.00 H new ATOM 0 HB3 SER A 3 -10.620 15.000 -3.422 1.00 0.00 H new ATOM 0 HG SER A 3 -11.966 16.116 -1.899 1.00 0.00 H new ATOM 47 N ARG A 4 -8.562 12.895 -1.709 1.00 0.00 N ATOM 48 CA ARG A 4 -8.620 11.698 -0.897 1.00 0.00 C ATOM 49 C ARG A 4 -7.236 11.110 -0.699 1.00 0.00 C ATOM 50 O ARG A 4 -6.935 10.503 0.328 1.00 0.00 O ATOM 51 CB ARG A 4 -9.506 10.673 -1.603 1.00 0.00 C ATOM 52 CG ARG A 4 -8.793 9.881 -2.699 1.00 0.00 C ATOM 53 CD ARG A 4 -9.713 9.614 -3.877 1.00 0.00 C ATOM 54 NE ARG A 4 -10.180 8.230 -3.909 1.00 0.00 N ATOM 55 CZ ARG A 4 -10.697 7.647 -4.989 1.00 0.00 C ATOM 56 NH1 ARG A 4 -10.816 8.324 -6.125 1.00 0.00 N ATOM 57 NH2 ARG A 4 -11.097 6.384 -4.933 1.00 0.00 N ATOM 0 H ARG A 4 -8.205 12.739 -2.652 1.00 0.00 H new ATOM 0 HA ARG A 4 -9.028 11.952 0.081 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -9.898 9.976 -0.862 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -10.362 11.188 -2.040 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -7.917 10.434 -3.038 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -8.436 8.935 -2.293 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -10.571 10.284 -3.825 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -9.188 9.840 -4.805 1.00 0.00 H new ATOM 0 HE ARG A 4 -10.106 7.678 -3.054 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -10.511 9.296 -6.174 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -11.213 7.872 -6.949 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -11.009 5.859 -4.063 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -11.493 5.937 -5.760 1.00 0.00 H new ATOM 71 N GLY A 5 -6.424 11.258 -1.727 1.00 0.00 N ATOM 72 CA GLY A 5 -5.094 10.704 -1.710 1.00 0.00 C ATOM 73 C GLY A 5 -5.126 9.272 -2.182 1.00 0.00 C ATOM 74 O GLY A 5 -4.465 8.406 -1.611 1.00 0.00 O ATOM 0 H GLY A 5 -6.666 11.758 -2.582 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -4.438 11.292 -2.351 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -4.683 10.754 -0.702 1.00 0.00 H new ATOM 78 N LYS A 6 -5.918 9.023 -3.230 1.00 0.00 N ATOM 79 CA LYS A 6 -6.059 7.680 -3.780 1.00 0.00 C ATOM 80 C LYS A 6 -4.724 7.083 -4.152 1.00 0.00 C ATOM 81 O LYS A 6 -4.608 5.873 -4.333 1.00 0.00 O ATOM 82 CB LYS A 6 -6.981 7.655 -4.970 1.00 0.00 C ATOM 83 CG LYS A 6 -6.685 8.721 -6.012 1.00 0.00 C ATOM 84 CD LYS A 6 -6.918 8.201 -7.422 1.00 0.00 C ATOM 85 CE LYS A 6 -5.634 7.665 -8.035 1.00 0.00 C ATOM 86 NZ LYS A 6 -5.883 6.979 -9.334 1.00 0.00 N ATOM 0 H LYS A 6 -6.468 9.735 -3.710 1.00 0.00 H new ATOM 0 HA LYS A 6 -6.500 7.071 -2.991 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -6.919 6.675 -5.442 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -8.007 7.778 -4.623 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -7.318 9.591 -5.834 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -5.652 9.053 -5.911 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -7.670 7.412 -7.401 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -7.314 9.002 -8.046 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -4.934 8.486 -8.187 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -5.163 6.969 -7.341 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -4.983 6.628 -9.719 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -6.531 6.180 -9.186 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -6.309 7.650 -10.005 1.00 0.00 H new ATOM 100 N LYS A 7 -3.701 7.918 -4.209 1.00 0.00 N ATOM 101 CA LYS A 7 -2.359 7.433 -4.485 1.00 0.00 C ATOM 102 C LYS A 7 -2.062 6.292 -3.523 1.00 0.00 C ATOM 103 O LYS A 7 -1.233 5.420 -3.773 1.00 0.00 O ATOM 104 CB LYS A 7 -1.344 8.547 -4.279 1.00 0.00 C ATOM 105 CG LYS A 7 -1.560 9.353 -3.007 1.00 0.00 C ATOM 106 CD LYS A 7 -0.798 8.759 -1.834 1.00 0.00 C ATOM 107 CE LYS A 7 -1.252 9.360 -0.514 1.00 0.00 C ATOM 108 NZ LYS A 7 -0.284 9.085 0.584 1.00 0.00 N ATOM 0 H LYS A 7 -3.772 8.926 -4.069 1.00 0.00 H new ATOM 0 HA LYS A 7 -2.293 7.092 -5.518 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -0.344 8.114 -4.257 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -1.381 9.221 -5.135 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.238 10.382 -3.168 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.624 9.385 -2.772 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -0.944 7.679 -1.813 1.00 0.00 H new ATOM 0 HD3 LYS A 7 0.270 8.933 -1.966 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -1.374 10.437 -0.629 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -2.228 8.955 -0.247 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -0.630 9.512 1.467 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -0.186 8.057 0.711 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 0.641 9.494 0.342 1.00 0.00 H new ATOM 122 N TRP A 8 -2.799 6.327 -2.427 1.00 0.00 N ATOM 123 CA TRP A 8 -2.718 5.317 -1.378 1.00 0.00 C ATOM 124 C TRP A 8 -3.417 4.074 -1.838 1.00 0.00 C ATOM 125 O TRP A 8 -2.936 2.970 -1.630 1.00 0.00 O ATOM 126 CB TRP A 8 -3.352 5.793 -0.067 1.00 0.00 C ATOM 127 CG TRP A 8 -4.830 5.518 0.037 1.00 0.00 C ATOM 128 CD1 TRP A 8 -5.789 5.998 -0.787 1.00 0.00 C ATOM 129 CD2 TRP A 8 -5.511 4.702 1.002 1.00 0.00 C ATOM 130 NE1 TRP A 8 -7.027 5.573 -0.397 1.00 0.00 N ATOM 131 CE2 TRP A 8 -6.888 4.778 0.709 1.00 0.00 C ATOM 132 CE3 TRP A 8 -5.100 3.929 2.088 1.00 0.00 C ATOM 133 CZ2 TRP A 8 -7.847 4.115 1.467 1.00 0.00 C ATOM 134 CZ3 TRP A 8 -6.052 3.269 2.837 1.00 0.00 C ATOM 135 CH2 TRP A 8 -7.410 3.370 2.527 1.00 0.00 C ATOM 0 H TRP A 8 -3.478 7.063 -2.235 1.00 0.00 H new ATOM 0 HA TRP A 8 -1.663 5.121 -1.186 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -2.844 5.309 0.767 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -3.185 6.865 0.037 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -5.601 6.633 -1.640 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -7.908 5.809 -0.854 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -4.053 3.848 2.339 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -8.898 4.186 1.227 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -5.742 2.664 3.677 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -8.131 2.848 3.138 1.00 0.00 H new ATOM 146 N THR A 9 -4.558 4.288 -2.491 1.00 0.00 N ATOM 147 CA THR A 9 -5.368 3.210 -3.019 1.00 0.00 C ATOM 148 C THR A 9 -4.477 2.325 -3.844 1.00 0.00 C ATOM 149 O THR A 9 -4.682 1.128 -3.945 1.00 0.00 O ATOM 150 CB THR A 9 -6.522 3.759 -3.860 1.00 0.00 C ATOM 151 OG1 THR A 9 -7.766 3.292 -3.368 1.00 0.00 O ATOM 152 CG2 THR A 9 -6.435 3.378 -5.320 1.00 0.00 C ATOM 0 H THR A 9 -4.941 5.217 -2.665 1.00 0.00 H new ATOM 0 HA THR A 9 -5.810 2.638 -2.203 1.00 0.00 H new ATOM 0 HB THR A 9 -6.446 4.843 -3.780 1.00 0.00 H new ATOM 0 HG1 THR A 9 -8.492 3.655 -3.917 1.00 0.00 H new ATOM 0 HG21 THR A 9 -7.284 3.800 -5.857 1.00 0.00 H new ATOM 0 HG22 THR A 9 -5.509 3.766 -5.743 1.00 0.00 H new ATOM 0 HG23 THR A 9 -6.449 2.292 -5.414 1.00 0.00 H new ATOM 160 N GLU A 10 -3.453 2.941 -4.387 1.00 0.00 N ATOM 161 CA GLU A 10 -2.458 2.245 -5.160 1.00 0.00 C ATOM 162 C GLU A 10 -1.937 1.076 -4.354 1.00 0.00 C ATOM 163 O GLU A 10 -1.673 -0.004 -4.883 1.00 0.00 O ATOM 164 CB GLU A 10 -1.345 3.247 -5.490 1.00 0.00 C ATOM 165 CG GLU A 10 -0.056 3.060 -4.688 1.00 0.00 C ATOM 166 CD GLU A 10 0.854 1.972 -5.238 1.00 0.00 C ATOM 167 OE1 GLU A 10 0.340 0.933 -5.699 1.00 0.00 O ATOM 168 OE2 GLU A 10 2.089 2.157 -5.197 1.00 0.00 O ATOM 0 H GLU A 10 -3.288 3.944 -4.303 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.870 1.850 -6.089 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -1.110 3.171 -6.552 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -1.721 4.256 -5.318 1.00 0.00 H new ATOM 0 HG2 GLU A 10 0.490 4.003 -4.670 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -0.312 2.820 -3.656 1.00 0.00 H new ATOM 175 N LYS A 11 -1.824 1.302 -3.061 1.00 0.00 N ATOM 176 CA LYS A 11 -1.366 0.280 -2.160 1.00 0.00 C ATOM 177 C LYS A 11 -2.478 -0.681 -1.868 1.00 0.00 C ATOM 178 O LYS A 11 -2.271 -1.868 -1.745 1.00 0.00 O ATOM 179 CB LYS A 11 -0.904 0.852 -0.840 1.00 0.00 C ATOM 180 CG LYS A 11 -0.286 2.230 -0.921 1.00 0.00 C ATOM 181 CD LYS A 11 -0.439 2.998 0.394 1.00 0.00 C ATOM 182 CE LYS A 11 -1.356 2.286 1.391 1.00 0.00 C ATOM 183 NZ LYS A 11 -1.437 3.013 2.689 1.00 0.00 N ATOM 0 H LYS A 11 -2.046 2.192 -2.615 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.529 -0.217 -2.650 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -1.755 0.892 -0.161 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -0.177 0.170 -0.400 1.00 0.00 H new ATOM 0 HG2 LYS A 11 0.772 2.140 -1.169 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.756 2.793 -1.728 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.543 3.137 0.845 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.837 3.991 0.186 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -2.355 2.194 0.964 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.988 1.274 1.564 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -2.068 2.498 3.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -0.488 3.079 3.110 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.812 3.970 2.528 1.00 0.00 H new ATOM 197 N LEU A 12 -3.676 -0.169 -1.794 1.00 0.00 N ATOM 198 CA LEU A 12 -4.797 -1.033 -1.547 1.00 0.00 C ATOM 199 C LEU A 12 -5.128 -1.674 -2.843 1.00 0.00 C ATOM 200 O LEU A 12 -5.499 -2.843 -2.921 1.00 0.00 O ATOM 201 CB LEU A 12 -5.995 -0.375 -0.936 1.00 0.00 C ATOM 202 CG LEU A 12 -5.861 1.037 -0.415 1.00 0.00 C ATOM 203 CD1 LEU A 12 -6.435 1.064 0.968 1.00 0.00 C ATOM 204 CD2 LEU A 12 -4.423 1.524 -0.420 1.00 0.00 C ATOM 0 H LEU A 12 -3.899 0.821 -1.899 1.00 0.00 H new ATOM 0 HA LEU A 12 -4.507 -1.759 -0.787 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.790 -0.378 -1.682 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -6.331 -1.002 -0.110 1.00 0.00 H new ATOM 0 HG LEU A 12 -6.403 1.717 -1.072 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -6.354 2.072 1.376 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -7.484 0.770 0.932 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -5.885 0.370 1.604 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -4.383 2.543 -0.036 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -3.817 0.874 0.211 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -4.036 1.504 -1.439 1.00 0.00 H new ATOM 216 N ALA A 13 -4.818 -0.933 -3.885 1.00 0.00 N ATOM 217 CA ALA A 13 -4.911 -1.480 -5.199 1.00 0.00 C ATOM 218 C ALA A 13 -3.892 -2.608 -5.202 1.00 0.00 C ATOM 219 O ALA A 13 -3.883 -3.471 -6.079 1.00 0.00 O ATOM 220 CB ALA A 13 -4.603 -0.438 -6.265 1.00 0.00 C ATOM 0 H ALA A 13 -4.504 0.036 -3.838 1.00 0.00 H new ATOM 0 HA ALA A 13 -5.916 -1.829 -5.434 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -4.684 -0.893 -7.252 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -5.313 0.385 -6.185 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -3.591 -0.059 -6.122 1.00 0.00 H new ATOM 226 N ARG A 14 -3.049 -2.599 -4.137 1.00 0.00 N ATOM 227 CA ARG A 14 -2.051 -3.627 -3.944 1.00 0.00 C ATOM 228 C ARG A 14 -2.541 -4.627 -2.918 1.00 0.00 C ATOM 229 O ARG A 14 -2.140 -5.790 -2.939 1.00 0.00 O ATOM 230 CB ARG A 14 -0.719 -3.033 -3.462 1.00 0.00 C ATOM 231 CG ARG A 14 -0.465 -3.233 -1.963 1.00 0.00 C ATOM 232 CD ARG A 14 0.447 -2.169 -1.405 1.00 0.00 C ATOM 233 NE ARG A 14 1.852 -2.407 -1.732 1.00 0.00 N ATOM 234 CZ ARG A 14 2.504 -1.814 -2.738 1.00 0.00 C ATOM 235 NH1 ARG A 14 1.881 -0.976 -3.564 1.00 0.00 N ATOM 236 NH2 ARG A 14 3.791 -2.074 -2.927 1.00 0.00 N ATOM 0 H ARG A 14 -3.058 -1.882 -3.412 1.00 0.00 H new ATOM 0 HA ARG A 14 -1.887 -4.116 -4.904 1.00 0.00 H new ATOM 0 HB2 ARG A 14 0.097 -3.488 -4.024 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -0.704 -1.966 -3.685 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -1.414 -3.216 -1.428 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -0.023 -4.215 -1.797 1.00 0.00 H new ATOM 0 HD2 ARG A 14 0.146 -1.197 -1.795 1.00 0.00 H new ATOM 0 HD3 ARG A 14 0.331 -2.128 -0.322 1.00 0.00 H new ATOM 0 HE ARG A 14 2.369 -3.070 -1.154 1.00 0.00 H new ATOM 0 HH11 ARG A 14 0.889 -0.776 -3.435 1.00 0.00 H new ATOM 0 HH12 ARG A 14 2.396 -0.534 -4.325 1.00 0.00 H new ATOM 0 HH21 ARG A 14 4.277 -2.722 -2.307 1.00 0.00 H new ATOM 0 HH22 ARG A 14 4.295 -1.626 -3.692 1.00 0.00 H new ATOM 250 N PHE A 15 -3.384 -4.169 -1.986 1.00 0.00 N ATOM 251 CA PHE A 15 -3.857 -5.061 -0.950 1.00 0.00 C ATOM 252 C PHE A 15 -5.362 -5.217 -0.963 1.00 0.00 C ATOM 253 O PHE A 15 -5.878 -6.334 -0.977 1.00 0.00 O ATOM 254 CB PHE A 15 -3.338 -4.593 0.396 1.00 0.00 C ATOM 255 CG PHE A 15 -3.637 -3.188 0.763 1.00 0.00 C ATOM 256 CD1 PHE A 15 -4.878 -2.820 1.235 1.00 0.00 C ATOM 257 CD2 PHE A 15 -2.638 -2.241 0.705 1.00 0.00 C ATOM 258 CE1 PHE A 15 -5.109 -1.546 1.645 1.00 0.00 C ATOM 259 CE2 PHE A 15 -2.866 -0.966 1.091 1.00 0.00 C ATOM 260 CZ PHE A 15 -4.103 -0.604 1.577 1.00 0.00 C ATOM 0 H PHE A 15 -3.738 -3.214 -1.936 1.00 0.00 H new ATOM 0 HA PHE A 15 -3.462 -6.058 -1.147 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -3.751 -5.243 1.167 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -2.256 -4.728 0.411 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -5.673 -3.550 1.279 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -1.659 -2.521 0.346 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -6.082 -1.270 2.025 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -2.078 -0.231 1.018 1.00 0.00 H new ATOM 0 HZ PHE A 15 -4.284 0.410 1.902 1.00 0.00 H new ATOM 270 N GLN A 16 -6.063 -4.107 -0.992 1.00 0.00 N ATOM 271 CA GLN A 16 -7.514 -4.134 -1.043 1.00 0.00 C ATOM 272 C GLN A 16 -8.006 -4.946 -2.239 1.00 0.00 C ATOM 273 O GLN A 16 -9.161 -5.364 -2.290 1.00 0.00 O ATOM 274 CB GLN A 16 -8.025 -2.720 -1.140 1.00 0.00 C ATOM 275 CG GLN A 16 -8.110 -2.047 0.207 1.00 0.00 C ATOM 276 CD GLN A 16 -9.403 -2.350 0.938 1.00 0.00 C ATOM 277 OE1 GLN A 16 -10.407 -1.659 0.762 1.00 0.00 O ATOM 278 NE2 GLN A 16 -9.386 -3.389 1.766 1.00 0.00 N ATOM 0 H GLN A 16 -5.656 -3.172 -0.981 1.00 0.00 H new ATOM 0 HA GLN A 16 -7.891 -4.608 -0.137 1.00 0.00 H new ATOM 0 HB2 GLN A 16 -7.368 -2.143 -1.791 1.00 0.00 H new ATOM 0 HB3 GLN A 16 -9.011 -2.724 -1.604 1.00 0.00 H new ATOM 0 HG2 GLN A 16 -7.268 -2.367 0.821 1.00 0.00 H new ATOM 0 HG3 GLN A 16 -8.017 -0.969 0.075 1.00 0.00 H new ATOM 0 HE21 GLN A 16 -8.532 -3.935 1.882 1.00 0.00 H new ATOM 0 HE22 GLN A 16 -10.227 -3.641 2.286 1.00 0.00 H new ATOM 287 N ARG A 17 -7.108 -5.161 -3.193 1.00 0.00 N ATOM 288 CA ARG A 17 -7.399 -5.921 -4.402 1.00 0.00 C ATOM 289 C ARG A 17 -8.209 -7.176 -4.097 1.00 0.00 C ATOM 290 O ARG A 17 -8.981 -7.650 -4.930 1.00 0.00 O ATOM 291 CB ARG A 17 -6.089 -6.303 -5.088 1.00 0.00 C ATOM 292 CG ARG A 17 -4.892 -6.363 -4.139 1.00 0.00 C ATOM 293 CD ARG A 17 -4.019 -7.563 -4.432 1.00 0.00 C ATOM 294 NE ARG A 17 -3.350 -8.063 -3.234 1.00 0.00 N ATOM 295 CZ ARG A 17 -2.599 -9.162 -3.208 1.00 0.00 C ATOM 296 NH1 ARG A 17 -2.418 -9.876 -4.312 1.00 0.00 N ATOM 297 NH2 ARG A 17 -2.029 -9.547 -2.075 1.00 0.00 N ATOM 0 H ARG A 17 -6.151 -4.810 -3.149 1.00 0.00 H new ATOM 0 HA ARG A 17 -7.997 -5.293 -5.062 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -6.210 -7.274 -5.567 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -5.879 -5.582 -5.878 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -4.304 -5.450 -4.234 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -5.244 -6.409 -3.108 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -4.628 -8.357 -4.864 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -3.271 -7.293 -5.178 1.00 0.00 H new ATOM 0 HE ARG A 17 -3.465 -7.539 -2.366 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -2.855 -9.584 -5.186 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -1.842 -10.717 -4.287 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -2.166 -9.001 -1.224 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -1.453 -10.389 -2.054 1.00 0.00 H new ATOM 311 N SER A 18 -8.022 -7.704 -2.898 1.00 0.00 N ATOM 312 CA SER A 18 -8.731 -8.907 -2.469 1.00 0.00 C ATOM 313 C SER A 18 -10.200 -8.624 -2.163 1.00 0.00 C ATOM 314 O SER A 18 -10.924 -9.507 -1.704 1.00 0.00 O ATOM 315 CB SER A 18 -8.075 -9.496 -1.231 1.00 0.00 C ATOM 316 OG SER A 18 -6.686 -9.697 -1.429 1.00 0.00 O ATOM 0 H SER A 18 -7.384 -7.320 -2.200 1.00 0.00 H new ATOM 0 HA SER A 18 -8.679 -9.618 -3.294 1.00 0.00 H new ATOM 0 HB2 SER A 18 -8.231 -8.829 -0.383 1.00 0.00 H new ATOM 0 HB3 SER A 18 -8.550 -10.445 -0.982 1.00 0.00 H new ATOM 0 HG SER A 18 -6.291 -10.075 -0.616 1.00 0.00 H new ATOM 322 N SER A 19 -10.637 -7.396 -2.418 1.00 0.00 N ATOM 323 CA SER A 19 -12.023 -7.003 -2.171 1.00 0.00 C ATOM 324 C SER A 19 -13.009 -7.986 -2.804 1.00 0.00 C ATOM 325 O SER A 19 -14.202 -7.957 -2.507 1.00 0.00 O ATOM 326 CB SER A 19 -12.273 -5.598 -2.721 1.00 0.00 C ATOM 327 OG SER A 19 -13.076 -4.838 -1.835 1.00 0.00 O ATOM 0 H SER A 19 -10.051 -6.652 -2.797 1.00 0.00 H new ATOM 0 HA SER A 19 -12.183 -7.011 -1.093 1.00 0.00 H new ATOM 0 HB2 SER A 19 -11.321 -5.091 -2.879 1.00 0.00 H new ATOM 0 HB3 SER A 19 -12.763 -5.666 -3.692 1.00 0.00 H new ATOM 0 HG SER A 19 -13.220 -3.944 -2.209 1.00 0.00 H new ATOM 333 N ALA A 20 -12.503 -8.853 -3.677 1.00 0.00 N ATOM 334 CA ALA A 20 -13.341 -9.843 -4.348 1.00 0.00 C ATOM 335 C ALA A 20 -14.198 -10.608 -3.351 1.00 0.00 C ATOM 336 O ALA A 20 -15.343 -10.959 -3.634 1.00 0.00 O ATOM 337 CB ALA A 20 -12.477 -10.805 -5.146 1.00 0.00 C ATOM 0 H ALA A 20 -11.517 -8.890 -3.936 1.00 0.00 H new ATOM 0 HA ALA A 20 -14.009 -9.315 -5.028 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -13.112 -11.539 -5.642 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -11.911 -10.250 -5.894 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -11.787 -11.317 -4.475 1.00 0.00 H new ATOM 343 N LYS A 21 -13.638 -10.833 -2.177 1.00 0.00 N ATOM 344 CA LYS A 21 -14.337 -11.523 -1.111 1.00 0.00 C ATOM 345 C LYS A 21 -14.289 -10.687 0.149 1.00 0.00 C ATOM 346 O LYS A 21 -13.648 -11.039 1.140 1.00 0.00 O ATOM 347 CB LYS A 21 -13.721 -12.882 -0.843 1.00 0.00 C ATOM 348 CG LYS A 21 -13.360 -13.657 -2.103 1.00 0.00 C ATOM 349 CD LYS A 21 -11.915 -14.136 -2.073 1.00 0.00 C ATOM 350 CE LYS A 21 -11.197 -13.833 -3.379 1.00 0.00 C ATOM 351 NZ LYS A 21 -10.156 -12.781 -3.208 1.00 0.00 N ATOM 0 H LYS A 21 -12.690 -10.544 -1.937 1.00 0.00 H new ATOM 0 HA LYS A 21 -15.372 -11.672 -1.419 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -12.823 -12.750 -0.240 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -14.418 -13.475 -0.251 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -14.026 -14.514 -2.207 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -13.516 -13.024 -2.977 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -11.389 -13.655 -1.248 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -11.891 -15.209 -1.884 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -10.734 -14.744 -3.759 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -11.922 -13.509 -4.125 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -9.748 -12.542 -4.134 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -10.586 -11.932 -2.790 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -9.406 -13.134 -2.580 1.00 0.00 H new ATOM 365 N LYS A 22 -14.976 -9.583 0.079 1.00 0.00 N ATOM 366 CA LYS A 22 -15.057 -8.639 1.189 1.00 0.00 C ATOM 367 C LYS A 22 -16.414 -8.713 1.870 1.00 0.00 C ATOM 368 O LYS A 22 -16.522 -9.100 3.034 1.00 0.00 O ATOM 369 CB LYS A 22 -14.797 -7.215 0.695 1.00 0.00 C ATOM 370 CG LYS A 22 -14.332 -6.267 1.789 1.00 0.00 C ATOM 371 CD LYS A 22 -13.537 -5.104 1.219 1.00 0.00 C ATOM 372 CE LYS A 22 -14.437 -3.923 0.891 1.00 0.00 C ATOM 373 NZ LYS A 22 -14.554 -2.978 2.035 1.00 0.00 N ATOM 0 H LYS A 22 -15.503 -9.299 -0.747 1.00 0.00 H new ATOM 0 HA LYS A 22 -14.292 -8.909 1.917 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -14.044 -7.244 -0.093 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -15.710 -6.822 0.249 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -15.196 -5.886 2.333 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -13.718 -6.811 2.507 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -12.776 -4.795 1.936 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -13.014 -5.426 0.318 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -14.041 -3.395 0.023 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -15.428 -4.287 0.618 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -15.176 -2.188 1.770 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -14.956 -3.475 2.856 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -13.612 -2.611 2.280 1.00 0.00 H new ATOM 387 N LYS A 23 -17.444 -8.348 1.128 1.00 0.00 N ATOM 388 CA LYS A 23 -18.807 -8.374 1.637 1.00 0.00 C ATOM 389 C LYS A 23 -19.751 -8.952 0.590 1.00 0.00 C ATOM 390 O LYS A 23 -20.721 -8.312 0.184 1.00 0.00 O ATOM 391 CB LYS A 23 -19.257 -6.965 2.032 1.00 0.00 C ATOM 392 CG LYS A 23 -19.329 -5.997 0.861 1.00 0.00 C ATOM 393 CD LYS A 23 -18.138 -5.050 0.841 1.00 0.00 C ATOM 394 CE LYS A 23 -18.571 -3.609 0.622 1.00 0.00 C ATOM 395 NZ LYS A 23 -18.350 -2.772 1.835 1.00 0.00 N ATOM 0 H LYS A 23 -17.363 -8.027 0.163 1.00 0.00 H new ATOM 0 HA LYS A 23 -18.833 -9.009 2.522 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -20.238 -7.025 2.504 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -18.568 -6.569 2.778 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -19.364 -6.558 -0.073 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -20.252 -5.420 0.922 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -17.595 -5.128 1.783 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -17.449 -5.348 0.050 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -18.017 -3.187 -0.216 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -19.627 -3.584 0.351 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -18.658 -1.797 1.645 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -18.899 -3.160 2.629 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -17.339 -2.774 2.079 1.00 0.00 H new ATOM 409 N ARG A 24 -19.453 -10.170 0.160 1.00 0.00 N ATOM 410 CA ARG A 24 -20.266 -10.853 -0.841 1.00 0.00 C ATOM 411 C ARG A 24 -21.717 -10.964 -0.383 1.00 0.00 C ATOM 412 O ARG A 24 -22.612 -10.994 -1.254 1.00 0.00 O ATOM 413 CB ARG A 24 -19.701 -12.246 -1.123 1.00 0.00 C ATOM 414 CG ARG A 24 -18.238 -12.238 -1.537 1.00 0.00 C ATOM 415 CD ARG A 24 -17.532 -13.516 -1.113 1.00 0.00 C ATOM 416 NE ARG A 24 -17.298 -13.560 0.328 1.00 0.00 N ATOM 417 CZ ARG A 24 -17.039 -14.678 1.004 1.00 0.00 C ATOM 418 NH1 ARG A 24 -16.979 -15.844 0.374 1.00 0.00 N ATOM 419 NH2 ARG A 24 -16.837 -14.627 2.314 1.00 0.00 N ATOM 420 OXT ARG A 24 -21.947 -11.021 0.844 1.00 0.00 O ATOM 0 H ARG A 24 -18.652 -10.709 0.489 1.00 0.00 H new ATOM 0 HA ARG A 24 -20.238 -10.264 -1.758 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -19.814 -12.862 -0.231 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -20.290 -12.715 -1.911 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -18.165 -12.123 -2.618 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -17.737 -11.379 -1.090 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -18.132 -14.377 -1.409 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -16.580 -13.595 -1.637 1.00 0.00 H new ATOM 0 HE ARG A 24 -17.335 -12.683 0.847 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -17.132 -15.888 -0.634 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -16.780 -16.697 0.897 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -16.880 -13.732 2.802 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -16.639 -15.482 2.833 1.00 0.00 H new