USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 192 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 7 LYS NZ :NH3+ -162:sc= 0 (180deg=0) USER MOD Set 1.2: A 8 LYS NZ :NH3+ -138:sc= -2.07! (180deg=-2.68!) USER MOD Single : A 1 ALA N :NH3+ -152:sc= -0.864 (180deg=-1.89!) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 149:sc= -1.14 (180deg=-4.77!) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -2.855 13.912 5.028 1.00 0.00 N ATOM 2 CA ALA A 1 -2.717 12.521 5.536 1.00 0.00 C ATOM 3 C ALA A 1 -3.978 11.710 5.257 1.00 0.00 C ATOM 4 O ALA A 1 -4.989 11.864 5.942 1.00 0.00 O ATOM 5 CB ALA A 1 -2.412 12.535 7.027 1.00 0.00 C ATOM 0 H1 ALA A 1 -1.916 14.288 4.787 1.00 0.00 H new ATOM 0 H2 ALA A 1 -3.457 13.914 4.180 1.00 0.00 H new ATOM 0 H3 ALA A 1 -3.289 14.508 5.762 1.00 0.00 H new ATOM 0 HA ALA A 1 -1.888 12.045 5.012 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -2.313 11.511 7.388 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -1.481 13.073 7.203 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.224 13.031 7.560 1.00 0.00 H new ATOM 13 N LEU A 2 -3.907 10.844 4.248 1.00 0.00 N ATOM 14 CA LEU A 2 -5.040 10.004 3.873 1.00 0.00 C ATOM 15 C LEU A 2 -4.718 9.139 2.661 1.00 0.00 C ATOM 16 O LEU A 2 -4.518 7.936 2.768 1.00 0.00 O ATOM 17 CB LEU A 2 -6.268 10.860 3.565 1.00 0.00 C ATOM 18 CG LEU A 2 -7.531 10.069 3.236 1.00 0.00 C ATOM 19 CD1 LEU A 2 -7.846 9.074 4.342 1.00 0.00 C ATOM 20 CD2 LEU A 2 -8.705 11.010 3.011 1.00 0.00 C ATOM 0 H LEU A 2 -3.074 10.706 3.675 1.00 0.00 H new ATOM 0 HA LEU A 2 -5.251 9.353 4.721 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -6.471 11.502 4.422 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -6.036 11.514 2.725 1.00 0.00 H new ATOM 0 HG LEU A 2 -7.356 9.511 2.316 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -8.750 8.521 4.087 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -7.014 8.378 4.453 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -8.000 9.609 5.279 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -9.597 10.429 2.777 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -8.879 11.596 3.913 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -8.481 11.680 2.181 1.00 0.00 H new ATOM 32 N TYR A 3 -4.693 9.756 1.504 1.00 0.00 N ATOM 33 CA TYR A 3 -4.422 9.037 0.267 1.00 0.00 C ATOM 34 C TYR A 3 -3.034 8.465 0.256 1.00 0.00 C ATOM 35 O TYR A 3 -2.738 7.516 -0.469 1.00 0.00 O ATOM 36 CB TYR A 3 -4.654 9.958 -0.919 1.00 0.00 C ATOM 37 CG TYR A 3 -5.970 10.656 -0.788 1.00 0.00 C ATOM 38 CD1 TYR A 3 -6.982 10.061 -0.060 1.00 0.00 C ATOM 39 CD2 TYR A 3 -6.198 11.899 -1.343 1.00 0.00 C ATOM 40 CE1 TYR A 3 -8.187 10.664 0.112 1.00 0.00 C ATOM 41 CE2 TYR A 3 -7.411 12.528 -1.177 1.00 0.00 C ATOM 42 CZ TYR A 3 -8.411 11.908 -0.447 1.00 0.00 C ATOM 43 OH TYR A 3 -9.626 12.530 -0.278 1.00 0.00 O ATOM 0 H TYR A 3 -4.856 10.756 1.386 1.00 0.00 H new ATOM 0 HA TYR A 3 -5.109 8.194 0.195 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -3.850 10.692 -0.980 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -4.631 9.382 -1.844 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -6.811 9.091 0.384 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -5.418 12.382 -1.912 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -8.964 10.175 0.681 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -7.582 13.501 -1.614 1.00 0.00 H new ATOM 0 HH TYR A 3 -9.616 13.397 -0.734 1.00 0.00 H new ATOM 53 N LYS A 4 -2.209 9.006 1.106 1.00 0.00 N ATOM 54 CA LYS A 4 -0.875 8.511 1.249 1.00 0.00 C ATOM 55 C LYS A 4 -0.968 7.284 2.128 1.00 0.00 C ATOM 56 O LYS A 4 -0.220 6.324 1.997 1.00 0.00 O ATOM 57 CB LYS A 4 0.052 9.587 1.819 1.00 0.00 C ATOM 58 CG LYS A 4 -0.661 10.742 2.508 1.00 0.00 C ATOM 59 CD LYS A 4 -1.315 11.669 1.490 1.00 0.00 C ATOM 60 CE LYS A 4 -2.506 12.408 2.082 1.00 0.00 C ATOM 61 NZ LYS A 4 -2.817 13.653 1.328 1.00 0.00 N ATOM 0 H LYS A 4 -2.440 9.793 1.712 1.00 0.00 H new ATOM 0 HA LYS A 4 -0.437 8.243 0.287 1.00 0.00 H new ATOM 0 HB2 LYS A 4 0.732 9.121 2.532 1.00 0.00 H new ATOM 0 HB3 LYS A 4 0.663 9.986 1.010 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -1.418 10.352 3.188 1.00 0.00 H new ATOM 0 HG3 LYS A 4 0.051 11.305 3.112 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -0.581 12.391 1.131 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -1.640 11.089 0.626 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -3.378 11.754 2.078 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -2.299 12.656 3.123 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -3.634 14.127 1.763 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -1.994 14.289 1.353 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -3.040 13.414 0.341 1.00 0.00 H new ATOM 75 N LYS A 5 -1.973 7.304 2.977 1.00 0.00 N ATOM 76 CA LYS A 5 -2.261 6.192 3.834 1.00 0.00 C ATOM 77 C LYS A 5 -2.662 4.997 2.992 1.00 0.00 C ATOM 78 O LYS A 5 -2.147 3.880 3.148 1.00 0.00 O ATOM 79 CB LYS A 5 -3.408 6.572 4.773 1.00 0.00 C ATOM 80 CG LYS A 5 -4.491 5.508 4.885 1.00 0.00 C ATOM 81 CD LYS A 5 -5.840 6.012 4.376 1.00 0.00 C ATOM 82 CE LYS A 5 -6.707 4.875 3.866 1.00 0.00 C ATOM 83 NZ LYS A 5 -7.682 4.414 4.891 1.00 0.00 N ATOM 0 H LYS A 5 -2.608 8.094 3.087 1.00 0.00 H new ATOM 0 HA LYS A 5 -1.378 5.936 4.420 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -3.002 6.769 5.765 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -3.859 7.500 4.423 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -4.194 4.627 4.316 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -4.589 5.197 5.925 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -6.360 6.534 5.179 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -5.680 6.735 3.576 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -7.244 5.200 2.975 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -6.072 4.040 3.568 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -8.254 3.637 4.502 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -7.170 4.079 5.732 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -8.305 5.203 5.157 1.00 0.00 H new ATOM 97 N PHE A 6 -3.629 5.214 2.122 1.00 0.00 N ATOM 98 CA PHE A 6 -4.100 4.113 1.332 1.00 0.00 C ATOM 99 C PHE A 6 -3.095 3.659 0.309 1.00 0.00 C ATOM 100 O PHE A 6 -3.147 2.511 -0.133 1.00 0.00 O ATOM 101 CB PHE A 6 -5.507 4.300 0.751 1.00 0.00 C ATOM 102 CG PHE A 6 -5.727 5.470 -0.157 1.00 0.00 C ATOM 103 CD1 PHE A 6 -4.776 5.879 -1.075 1.00 0.00 C ATOM 104 CD2 PHE A 6 -6.931 6.149 -0.095 1.00 0.00 C ATOM 105 CE1 PHE A 6 -5.025 6.949 -1.909 1.00 0.00 C ATOM 106 CE2 PHE A 6 -7.183 7.215 -0.924 1.00 0.00 C ATOM 107 CZ PHE A 6 -6.232 7.616 -1.830 1.00 0.00 C ATOM 0 H PHE A 6 -4.085 6.111 1.953 1.00 0.00 H new ATOM 0 HA PHE A 6 -4.210 3.293 2.041 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -5.768 3.395 0.203 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -6.207 4.383 1.583 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -3.833 5.357 -1.139 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -7.683 5.837 0.615 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -4.278 7.265 -2.622 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -8.127 7.737 -0.863 1.00 0.00 H new ATOM 0 HZ PHE A 6 -6.428 8.454 -2.482 1.00 0.00 H new ATOM 117 N LYS A 7 -2.116 4.494 -0.009 1.00 0.00 N ATOM 118 CA LYS A 7 -1.088 4.025 -0.899 1.00 0.00 C ATOM 119 C LYS A 7 -0.260 3.030 -0.094 1.00 0.00 C ATOM 120 O LYS A 7 0.376 2.138 -0.650 1.00 0.00 O ATOM 121 CB LYS A 7 -0.251 5.151 -1.517 1.00 0.00 C ATOM 122 CG LYS A 7 0.486 6.010 -0.521 1.00 0.00 C ATOM 123 CD LYS A 7 1.982 5.772 -0.571 1.00 0.00 C ATOM 124 CE LYS A 7 2.594 5.929 0.802 1.00 0.00 C ATOM 125 NZ LYS A 7 3.323 7.219 0.945 1.00 0.00 N ATOM 0 H LYS A 7 -2.019 5.454 0.322 1.00 0.00 H new ATOM 0 HA LYS A 7 -1.528 3.546 -1.773 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.473 4.712 -2.203 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -0.907 5.788 -2.111 1.00 0.00 H new ATOM 0 HG2 LYS A 7 0.278 7.061 -0.723 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.118 5.800 0.483 1.00 0.00 H new ATOM 0 HD2 LYS A 7 2.183 4.771 -0.952 1.00 0.00 H new ATOM 0 HD3 LYS A 7 2.444 6.476 -1.263 1.00 0.00 H new ATOM 0 HE2 LYS A 7 1.810 5.870 1.557 1.00 0.00 H new ATOM 0 HE3 LYS A 7 3.280 5.103 0.990 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 3.969 7.164 1.758 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 3.869 7.407 0.080 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 2.640 7.989 1.097 1.00 0.00 H new ATOM 139 N LYS A 8 -0.355 3.147 1.252 1.00 0.00 N ATOM 140 CA LYS A 8 0.307 2.198 2.154 1.00 0.00 C ATOM 141 C LYS A 8 -0.151 0.819 1.773 1.00 0.00 C ATOM 142 O LYS A 8 0.623 -0.037 1.351 1.00 0.00 O ATOM 143 CB LYS A 8 -0.084 2.395 3.638 1.00 0.00 C ATOM 144 CG LYS A 8 0.345 3.700 4.286 1.00 0.00 C ATOM 145 CD LYS A 8 1.070 4.595 3.320 1.00 0.00 C ATOM 146 CE LYS A 8 2.522 4.166 3.158 1.00 0.00 C ATOM 147 NZ LYS A 8 3.465 5.291 3.413 1.00 0.00 N ATOM 0 H LYS A 8 -0.879 3.883 1.725 1.00 0.00 H new ATOM 0 HA LYS A 8 1.382 2.351 2.057 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -1.168 2.315 3.718 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.340 1.573 4.214 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.532 4.219 4.673 1.00 0.00 H new ATOM 0 HG3 LYS A 8 0.991 3.487 5.138 1.00 0.00 H new ATOM 0 HD2 LYS A 8 0.570 4.570 2.352 1.00 0.00 H new ATOM 0 HD3 LYS A 8 1.029 5.625 3.674 1.00 0.00 H new ATOM 0 HE2 LYS A 8 2.738 3.348 3.846 1.00 0.00 H new ATOM 0 HE3 LYS A 8 2.677 3.784 2.149 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 4.225 5.274 2.704 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.953 6.194 3.350 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 3.876 5.191 4.363 1.00 0.00 H new ATOM 161 N LYS A 9 -1.446 0.634 1.925 1.00 0.00 N ATOM 162 CA LYS A 9 -2.073 -0.635 1.598 1.00 0.00 C ATOM 163 C LYS A 9 -1.901 -0.951 0.121 1.00 0.00 C ATOM 164 O LYS A 9 -1.801 -2.113 -0.272 1.00 0.00 O ATOM 165 CB LYS A 9 -3.556 -0.605 1.971 1.00 0.00 C ATOM 166 CG LYS A 9 -3.997 -1.794 2.807 1.00 0.00 C ATOM 167 CD LYS A 9 -4.315 -2.996 1.934 1.00 0.00 C ATOM 168 CE LYS A 9 -5.453 -2.695 0.971 1.00 0.00 C ATOM 169 NZ LYS A 9 -6.544 -3.704 1.060 1.00 0.00 N ATOM 0 H LYS A 9 -2.088 1.346 2.273 1.00 0.00 H new ATOM 0 HA LYS A 9 -1.586 -1.421 2.175 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -3.765 0.313 2.521 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -4.151 -0.573 1.058 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -3.211 -2.055 3.516 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.876 -1.524 3.392 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -3.427 -3.285 1.372 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -4.583 -3.844 2.564 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -5.857 -1.705 1.186 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -5.067 -2.668 -0.048 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -7.298 -3.460 0.387 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -6.166 -4.645 0.830 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -6.931 -3.713 2.025 1.00 0.00 H new ATOM 183 N LEU A 10 -1.849 0.087 -0.694 1.00 0.00 N ATOM 184 CA LEU A 10 -1.667 -0.095 -2.125 1.00 0.00 C ATOM 185 C LEU A 10 -0.201 -0.336 -2.455 1.00 0.00 C ATOM 186 O LEU A 10 0.141 -0.631 -3.596 1.00 0.00 O ATOM 187 CB LEU A 10 -2.189 1.112 -2.899 1.00 0.00 C ATOM 188 CG LEU A 10 -2.115 0.977 -4.422 1.00 0.00 C ATOM 189 CD1 LEU A 10 -3.509 1.022 -5.033 1.00 0.00 C ATOM 190 CD2 LEU A 10 -1.233 2.068 -5.012 1.00 0.00 C ATOM 0 H LEU A 10 -1.929 1.059 -0.394 1.00 0.00 H new ATOM 0 HA LEU A 10 -2.241 -0.972 -2.426 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.226 1.288 -2.614 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.621 1.993 -2.598 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.670 0.011 -4.660 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.435 0.925 -6.116 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -4.107 0.202 -4.635 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -3.984 1.971 -4.786 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.192 1.956 -6.095 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.647 3.045 -4.763 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.227 1.985 -4.600 1.00 0.00 H new ATOM 202 N LEU A 11 0.656 -0.222 -1.444 1.00 0.00 N ATOM 203 CA LEU A 11 2.084 -0.445 -1.628 1.00 0.00 C ATOM 204 C LEU A 11 2.401 -1.922 -1.460 1.00 0.00 C ATOM 205 O LEU A 11 3.185 -2.493 -2.219 1.00 0.00 O ATOM 206 CB LEU A 11 2.911 0.414 -0.656 1.00 0.00 C ATOM 207 CG LEU A 11 3.273 -0.245 0.681 1.00 0.00 C ATOM 208 CD1 LEU A 11 4.488 -1.149 0.521 1.00 0.00 C ATOM 209 CD2 LEU A 11 3.531 0.811 1.744 1.00 0.00 C ATOM 0 H LEU A 11 0.386 0.023 -0.491 1.00 0.00 H new ATOM 0 HA LEU A 11 2.356 -0.142 -2.639 1.00 0.00 H new ATOM 0 HB2 LEU A 11 3.834 0.707 -1.156 1.00 0.00 H new ATOM 0 HB3 LEU A 11 2.357 1.329 -0.449 1.00 0.00 H new ATOM 0 HG LEU A 11 2.430 -0.857 1.001 1.00 0.00 H new ATOM 0 HD11 LEU A 11 4.729 -1.607 1.480 1.00 0.00 H new ATOM 0 HD12 LEU A 11 4.268 -1.928 -0.209 1.00 0.00 H new ATOM 0 HD13 LEU A 11 5.338 -0.559 0.177 1.00 0.00 H new ATOM 0 HD21 LEU A 11 3.786 0.325 2.686 1.00 0.00 H new ATOM 0 HD22 LEU A 11 4.357 1.449 1.430 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.635 1.417 1.880 1.00 0.00 H new ATOM 221 N LYS A 12 1.758 -2.539 -0.480 1.00 0.00 N ATOM 222 CA LYS A 12 1.946 -3.962 -0.237 1.00 0.00 C ATOM 223 C LYS A 12 1.411 -4.730 -1.437 1.00 0.00 C ATOM 224 O LYS A 12 2.066 -5.640 -1.966 1.00 0.00 O ATOM 225 CB LYS A 12 1.245 -4.376 1.075 1.00 0.00 C ATOM 226 CG LYS A 12 0.201 -5.488 0.951 1.00 0.00 C ATOM 227 CD LYS A 12 -1.210 -4.923 0.880 1.00 0.00 C ATOM 228 CE LYS A 12 -2.211 -5.968 0.410 1.00 0.00 C ATOM 229 NZ LYS A 12 -3.510 -5.362 0.007 1.00 0.00 N ATOM 0 H LYS A 12 1.106 -2.081 0.156 1.00 0.00 H new ATOM 0 HA LYS A 12 3.004 -4.194 -0.117 1.00 0.00 H new ATOM 0 HB2 LYS A 12 2.006 -4.696 1.786 1.00 0.00 H new ATOM 0 HB3 LYS A 12 0.762 -3.496 1.500 1.00 0.00 H new ATOM 0 HG2 LYS A 12 0.402 -6.080 0.058 1.00 0.00 H new ATOM 0 HG3 LYS A 12 0.282 -6.161 1.804 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -1.504 -4.553 1.862 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -1.227 -4.071 0.200 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -1.791 -6.517 -0.433 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -2.381 -6.690 1.208 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -3.941 -5.934 -0.747 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -4.149 -5.333 0.827 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -3.349 -4.395 -0.341 1.00 0.00 H new ATOM 243 N SER A 13 0.223 -4.322 -1.875 1.00 0.00 N ATOM 244 CA SER A 13 -0.422 -4.926 -3.027 1.00 0.00 C ATOM 245 C SER A 13 0.284 -4.500 -4.302 1.00 0.00 C ATOM 246 O SER A 13 0.322 -5.245 -5.280 1.00 0.00 O ATOM 247 CB SER A 13 -1.897 -4.529 -3.083 1.00 0.00 C ATOM 248 OG SER A 13 -2.596 -5.298 -4.046 1.00 0.00 O ATOM 0 H SER A 13 -0.312 -3.569 -1.442 1.00 0.00 H new ATOM 0 HA SER A 13 -0.359 -6.010 -2.933 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.352 -4.668 -2.102 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.983 -3.470 -3.327 1.00 0.00 H new ATOM 0 HG SER A 13 -3.537 -5.026 -4.061 1.00 0.00 H new ATOM 254 N LEU A 14 0.864 -3.300 -4.279 1.00 0.00 N ATOM 255 CA LEU A 14 1.591 -2.787 -5.428 1.00 0.00 C ATOM 256 C LEU A 14 2.576 -3.839 -5.915 1.00 0.00 C ATOM 257 O LEU A 14 2.638 -4.155 -7.103 1.00 0.00 O ATOM 258 CB LEU A 14 2.316 -1.489 -5.044 1.00 0.00 C ATOM 259 CG LEU A 14 3.849 -1.526 -5.082 1.00 0.00 C ATOM 260 CD1 LEU A 14 4.358 -1.528 -6.516 1.00 0.00 C ATOM 261 CD2 LEU A 14 4.423 -0.347 -4.312 1.00 0.00 C ATOM 0 H LEU A 14 0.842 -2.670 -3.477 1.00 0.00 H new ATOM 0 HA LEU A 14 0.896 -2.563 -6.237 1.00 0.00 H new ATOM 0 HB2 LEU A 14 1.977 -0.698 -5.713 1.00 0.00 H new ATOM 0 HB3 LEU A 14 2.006 -1.210 -4.037 1.00 0.00 H new ATOM 0 HG LEU A 14 4.181 -2.449 -4.606 1.00 0.00 H new ATOM 0 HD11 LEU A 14 5.448 -1.554 -6.515 1.00 0.00 H new ATOM 0 HD12 LEU A 14 3.974 -2.405 -7.037 1.00 0.00 H new ATOM 0 HD13 LEU A 14 4.017 -0.626 -7.024 1.00 0.00 H new ATOM 0 HD21 LEU A 14 5.512 -0.385 -4.347 1.00 0.00 H new ATOM 0 HD22 LEU A 14 4.078 0.584 -4.762 1.00 0.00 H new ATOM 0 HD23 LEU A 14 4.091 -0.394 -3.275 1.00 0.00 H new ATOM 273 N LYS A 15 3.344 -4.376 -4.977 1.00 0.00 N ATOM 274 CA LYS A 15 4.324 -5.395 -5.293 1.00 0.00 C ATOM 275 C LYS A 15 3.739 -6.801 -5.156 1.00 0.00 C ATOM 276 O LYS A 15 3.354 -7.418 -6.149 1.00 0.00 O ATOM 277 CB LYS A 15 5.555 -5.234 -4.398 1.00 0.00 C ATOM 278 CG LYS A 15 6.741 -6.083 -4.829 1.00 0.00 C ATOM 279 CD LYS A 15 6.996 -7.220 -3.852 1.00 0.00 C ATOM 280 CE LYS A 15 7.799 -8.340 -4.494 1.00 0.00 C ATOM 281 NZ LYS A 15 7.790 -9.574 -3.662 1.00 0.00 N ATOM 0 H LYS A 15 3.304 -4.120 -3.991 1.00 0.00 H new ATOM 0 HA LYS A 15 4.621 -5.266 -6.334 1.00 0.00 H new ATOM 0 HB2 LYS A 15 5.854 -4.186 -4.391 1.00 0.00 H new ATOM 0 HB3 LYS A 15 5.286 -5.495 -3.375 1.00 0.00 H new ATOM 0 HG2 LYS A 15 6.556 -6.490 -5.823 1.00 0.00 H new ATOM 0 HG3 LYS A 15 7.631 -5.457 -4.901 1.00 0.00 H new ATOM 0 HD2 LYS A 15 7.532 -6.840 -2.982 1.00 0.00 H new ATOM 0 HD3 LYS A 15 6.045 -7.613 -3.494 1.00 0.00 H new ATOM 0 HE2 LYS A 15 7.389 -8.563 -5.479 1.00 0.00 H new ATOM 0 HE3 LYS A 15 8.827 -8.010 -4.644 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 8.348 -10.314 -4.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 8.205 -9.368 -2.731 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 6.811 -9.903 -3.540 1.00 0.00 H new ATOM 295 N ARG A 16 3.678 -7.307 -3.922 1.00 0.00 N ATOM 296 CA ARG A 16 3.145 -8.640 -3.681 1.00 0.00 C ATOM 297 C ARG A 16 1.659 -8.615 -3.339 1.00 0.00 C ATOM 298 O ARG A 16 0.813 -8.865 -4.197 1.00 0.00 O ATOM 299 CB ARG A 16 3.957 -9.353 -2.592 1.00 0.00 C ATOM 300 CG ARG A 16 4.238 -10.811 -2.916 1.00 0.00 C ATOM 301 CD ARG A 16 2.981 -11.653 -2.782 1.00 0.00 C ATOM 302 NE ARG A 16 2.723 -12.032 -1.394 1.00 0.00 N ATOM 303 CZ ARG A 16 3.261 -13.094 -0.793 1.00 0.00 C ATOM 304 NH1 ARG A 16 4.070 -13.913 -1.461 1.00 0.00 N ATOM 305 NH2 ARG A 16 2.985 -13.341 0.481 1.00 0.00 N ATOM 0 H ARG A 16 3.989 -6.815 -3.084 1.00 0.00 H new ATOM 0 HA ARG A 16 3.240 -9.204 -4.609 1.00 0.00 H new ATOM 0 HB2 ARG A 16 4.903 -8.830 -2.451 1.00 0.00 H new ATOM 0 HB3 ARG A 16 3.416 -9.295 -1.647 1.00 0.00 H new ATOM 0 HG2 ARG A 16 4.628 -10.893 -3.931 1.00 0.00 H new ATOM 0 HG3 ARG A 16 5.009 -11.193 -2.247 1.00 0.00 H new ATOM 0 HD2 ARG A 16 2.128 -11.096 -3.171 1.00 0.00 H new ATOM 0 HD3 ARG A 16 3.079 -12.552 -3.391 1.00 0.00 H new ATOM 0 HE ARG A 16 2.090 -11.446 -0.850 1.00 0.00 H new ATOM 0 HH11 ARG A 16 4.284 -13.731 -2.442 1.00 0.00 H new ATOM 0 HH12 ARG A 16 4.476 -14.723 -0.992 1.00 0.00 H new ATOM 0 HH21 ARG A 16 2.363 -12.719 0.998 1.00 0.00 H new ATOM 0 HH22 ARG A 16 3.395 -14.152 0.944 1.00 0.00 H new ATOM 319 N LEU A 17 1.370 -8.309 -2.073 1.00 0.00 N ATOM 320 CA LEU A 17 -0.002 -8.244 -1.538 1.00 0.00 C ATOM 321 C LEU A 17 -0.008 -8.584 -0.046 1.00 0.00 C ATOM 322 O LEU A 17 -0.930 -8.225 0.680 1.00 0.00 O ATOM 323 CB LEU A 17 -0.953 -9.185 -2.308 1.00 0.00 C ATOM 324 CG LEU A 17 -1.885 -10.063 -1.456 1.00 0.00 C ATOM 325 CD1 LEU A 17 -3.015 -9.240 -0.852 1.00 0.00 C ATOM 326 CD2 LEU A 17 -2.441 -11.204 -2.295 1.00 0.00 C ATOM 0 H LEU A 17 2.086 -8.096 -1.378 1.00 0.00 H new ATOM 0 HA LEU A 17 -0.364 -7.224 -1.670 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -1.568 -8.579 -2.973 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -0.350 -9.839 -2.939 1.00 0.00 H new ATOM 0 HG LEU A 17 -1.304 -10.482 -0.635 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -3.658 -9.887 -0.255 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -2.597 -8.459 -0.217 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -3.600 -8.784 -1.651 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -3.099 -11.819 -1.682 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -3.003 -10.797 -3.136 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.619 -11.814 -2.670 1.00 0.00 H new ATOM 338 N GLY A 18 1.027 -9.282 0.405 1.00 0.00 N ATOM 339 CA GLY A 18 1.114 -9.655 1.804 1.00 0.00 C ATOM 340 C GLY A 18 2.520 -10.048 2.211 1.00 0.00 C ATOM 341 O GLY A 18 3.039 -9.554 3.209 1.00 99.99 O ATOM 0 H GLY A 18 1.807 -9.596 -0.172 1.00 0.00 H new ATOM 0 HA2 GLY A 18 0.780 -8.821 2.421 1.00 0.00 H new ATOM 0 HA3 GLY A 18 0.437 -10.487 1.998 1.00 0.00 H new TER 345 GLY A 18