USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 185 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 9 LYS NZ :NH3+ -132:sc= -1.27 (180deg=-0.552) USER MOD Set 1.2: A 12 LYS NZ :NH3+ 142:sc= -1.09 (180deg=-0.591) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 173:sc= -0.807 (180deg=-0.884) USER MOD Single : A 5 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 8 LYS NZ :NH3+ -146:sc= -0.469 (180deg=-1.74!) USER MOD Single : A 13 SER OG : rot 180:sc= -0.0577 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 13 N LEU A 2 -4.621 12.599 1.938 1.00 0.00 N ATOM 14 CA LEU A 2 -4.774 11.346 2.664 1.00 0.00 C ATOM 15 C LEU A 2 -4.514 10.144 1.761 1.00 0.00 C ATOM 16 O LEU A 2 -4.022 9.104 2.205 1.00 0.00 O ATOM 17 CB LEU A 2 -6.172 11.254 3.275 1.00 0.00 C ATOM 18 CG LEU A 2 -6.349 10.132 4.294 1.00 0.00 C ATOM 19 CD1 LEU A 2 -6.134 10.653 5.707 1.00 0.00 C ATOM 20 CD2 LEU A 2 -7.725 9.502 4.157 1.00 0.00 C ATOM 0 HA LEU A 2 -4.034 11.332 3.464 1.00 0.00 H new ATOM 0 HB2 LEU A 2 -6.407 12.204 3.756 1.00 0.00 H new ATOM 0 HB3 LEU A 2 -6.896 11.115 2.472 1.00 0.00 H new ATOM 0 HG LEU A 2 -5.600 9.365 4.096 1.00 0.00 H new ATOM 0 HD11 LEU A 2 -6.265 9.838 6.419 1.00 0.00 H new ATOM 0 HD12 LEU A 2 -5.125 11.055 5.797 1.00 0.00 H new ATOM 0 HD13 LEU A 2 -6.858 11.440 5.919 1.00 0.00 H new ATOM 0 HD21 LEU A 2 -7.834 8.704 4.891 1.00 0.00 H new ATOM 0 HD22 LEU A 2 -8.490 10.259 4.327 1.00 0.00 H new ATOM 0 HD23 LEU A 2 -7.839 9.091 3.154 1.00 0.00 H new ATOM 32 N TYR A 3 -4.848 10.283 0.493 1.00 0.00 N ATOM 33 CA TYR A 3 -4.646 9.199 -0.456 1.00 0.00 C ATOM 34 C TYR A 3 -3.228 8.664 -0.376 1.00 0.00 C ATOM 35 O TYR A 3 -2.985 7.488 -0.649 1.00 0.00 O ATOM 36 CB TYR A 3 -4.968 9.655 -1.879 1.00 0.00 C ATOM 37 CG TYR A 3 -6.315 10.331 -2.013 1.00 0.00 C ATOM 38 CD1 TYR A 3 -7.281 10.207 -1.020 1.00 0.00 C ATOM 39 CD2 TYR A 3 -6.622 11.092 -3.132 1.00 0.00 C ATOM 40 CE1 TYR A 3 -8.511 10.818 -1.141 1.00 0.00 C ATOM 41 CE2 TYR A 3 -7.851 11.708 -3.260 1.00 0.00 C ATOM 42 CZ TYR A 3 -8.792 11.568 -2.263 1.00 0.00 C ATOM 43 OH TYR A 3 -10.021 12.181 -2.390 1.00 0.00 O ATOM 0 H TYR A 3 -5.258 11.128 0.095 1.00 0.00 H new ATOM 0 HA TYR A 3 -5.329 8.392 -0.192 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -4.192 10.343 -2.215 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -4.938 8.791 -2.543 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -7.064 9.622 -0.139 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -5.887 11.204 -3.916 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -9.250 10.710 -0.361 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -8.074 12.297 -4.137 1.00 0.00 H new ATOM 0 HH TYR A 3 -10.056 12.671 -3.238 1.00 0.00 H new ATOM 53 N LYS A 4 -2.298 9.514 0.036 1.00 0.00 N ATOM 54 CA LYS A 4 -0.919 9.077 0.184 1.00 0.00 C ATOM 55 C LYS A 4 -0.904 7.865 1.092 1.00 0.00 C ATOM 56 O LYS A 4 -0.191 6.890 0.868 1.00 0.00 O ATOM 57 CB LYS A 4 -0.039 10.216 0.722 1.00 0.00 C ATOM 58 CG LYS A 4 0.040 10.298 2.241 1.00 0.00 C ATOM 59 CD LYS A 4 -1.288 10.726 2.848 1.00 0.00 C ATOM 60 CE LYS A 4 -1.307 12.210 3.165 1.00 0.00 C ATOM 61 NZ LYS A 4 -0.719 13.021 2.063 1.00 0.00 N ATOM 0 H LYS A 4 -2.469 10.492 0.270 1.00 0.00 H new ATOM 0 HA LYS A 4 -0.501 8.801 -0.784 1.00 0.00 H new ATOM 0 HB2 LYS A 4 0.969 10.096 0.326 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.421 11.163 0.340 1.00 0.00 H new ATOM 0 HG2 LYS A 4 0.329 9.327 2.644 1.00 0.00 H new ATOM 0 HG3 LYS A 4 0.817 11.006 2.528 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -2.097 10.491 2.156 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -1.472 10.157 3.759 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -2.334 12.530 3.343 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -0.752 12.392 4.085 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -0.857 14.032 2.264 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 0.298 12.819 1.988 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -1.187 12.779 1.166 1.00 0.00 H new ATOM 75 N LYS A 5 -1.771 7.902 2.076 1.00 0.00 N ATOM 76 CA LYS A 5 -1.929 6.788 2.971 1.00 0.00 C ATOM 77 C LYS A 5 -2.374 5.600 2.138 1.00 0.00 C ATOM 78 O LYS A 5 -1.817 4.506 2.206 1.00 0.00 O ATOM 79 CB LYS A 5 -2.976 7.136 4.034 1.00 0.00 C ATOM 80 CG LYS A 5 -3.815 5.960 4.492 1.00 0.00 C ATOM 81 CD LYS A 5 -4.927 6.413 5.426 1.00 0.00 C ATOM 82 CE LYS A 5 -5.990 5.339 5.601 1.00 0.00 C ATOM 83 NZ LYS A 5 -6.510 5.289 6.996 1.00 0.00 N ATOM 0 H LYS A 5 -2.379 8.697 2.275 1.00 0.00 H new ATOM 0 HA LYS A 5 -0.997 6.552 3.485 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -2.470 7.565 4.899 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -3.637 7.906 3.637 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -4.245 5.457 3.626 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -3.182 5.233 5.001 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -4.504 6.668 6.398 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -5.387 7.319 5.031 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -6.814 5.530 4.914 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -5.571 4.368 5.335 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -7.232 4.544 7.071 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -5.729 5.081 7.650 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -6.933 6.207 7.242 1.00 0.00 H new ATOM 97 N PHE A 6 -3.377 5.847 1.321 1.00 0.00 N ATOM 98 CA PHE A 6 -3.904 4.809 0.447 1.00 0.00 C ATOM 99 C PHE A 6 -2.785 4.168 -0.354 1.00 0.00 C ATOM 100 O PHE A 6 -2.844 2.981 -0.669 1.00 0.00 O ATOM 101 CB PHE A 6 -4.977 5.353 -0.506 1.00 0.00 C ATOM 102 CG PHE A 6 -6.102 6.113 0.150 1.00 0.00 C ATOM 103 CD1 PHE A 6 -6.193 6.231 1.530 1.00 0.00 C ATOM 104 CD2 PHE A 6 -7.071 6.722 -0.632 1.00 0.00 C ATOM 105 CE1 PHE A 6 -7.225 6.943 2.112 1.00 0.00 C ATOM 106 CE2 PHE A 6 -8.105 7.431 -0.056 1.00 0.00 C ATOM 107 CZ PHE A 6 -8.183 7.543 1.317 1.00 0.00 C ATOM 0 H PHE A 6 -3.844 6.750 1.241 1.00 0.00 H new ATOM 0 HA PHE A 6 -4.370 4.058 1.085 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -4.495 6.007 -1.233 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -5.402 4.517 -1.062 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -5.449 5.761 2.156 1.00 0.00 H new ATOM 0 HD2 PHE A 6 -7.016 6.640 -1.707 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -7.283 7.030 3.187 1.00 0.00 H new ATOM 0 HE2 PHE A 6 -8.853 7.898 -0.680 1.00 0.00 H new ATOM 0 HZ PHE A 6 -8.991 8.098 1.770 1.00 0.00 H new ATOM 117 N LYS A 7 -1.747 4.944 -0.661 1.00 0.00 N ATOM 118 CA LYS A 7 -0.620 4.401 -1.402 1.00 0.00 C ATOM 119 C LYS A 7 0.023 3.309 -0.575 1.00 0.00 C ATOM 120 O LYS A 7 0.444 2.282 -1.099 1.00 0.00 O ATOM 121 CB LYS A 7 0.391 5.482 -1.801 1.00 0.00 C ATOM 122 CG LYS A 7 1.427 5.811 -0.739 1.00 0.00 C ATOM 123 CD LYS A 7 2.667 4.946 -0.864 1.00 0.00 C ATOM 124 CE LYS A 7 2.926 4.182 0.422 1.00 0.00 C ATOM 125 NZ LYS A 7 4.227 4.561 1.043 1.00 0.00 N ATOM 0 H LYS A 7 -1.666 5.930 -0.413 1.00 0.00 H new ATOM 0 HA LYS A 7 -0.984 3.981 -2.339 1.00 0.00 H new ATOM 0 HB2 LYS A 7 0.908 5.160 -2.705 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -0.153 6.393 -2.052 1.00 0.00 H new ATOM 0 HG2 LYS A 7 1.708 6.861 -0.821 1.00 0.00 H new ATOM 0 HG3 LYS A 7 0.988 5.674 0.249 1.00 0.00 H new ATOM 0 HD2 LYS A 7 2.545 4.245 -1.690 1.00 0.00 H new ATOM 0 HD3 LYS A 7 3.529 5.570 -1.101 1.00 0.00 H new ATOM 0 HE2 LYS A 7 2.118 4.375 1.127 1.00 0.00 H new ATOM 0 HE3 LYS A 7 2.921 3.112 0.215 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 4.365 4.017 1.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 5.001 4.354 0.380 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 4.223 5.577 1.264 1.00 0.00 H new ATOM 139 N LYS A 8 0.047 3.522 0.736 1.00 0.00 N ATOM 140 CA LYS A 8 0.589 2.523 1.650 1.00 0.00 C ATOM 141 C LYS A 8 -0.101 1.191 1.406 1.00 0.00 C ATOM 142 O LYS A 8 0.520 0.127 1.425 1.00 0.00 O ATOM 143 CB LYS A 8 0.412 2.965 3.113 1.00 0.00 C ATOM 144 CG LYS A 8 -0.962 2.661 3.724 1.00 0.00 C ATOM 145 CD LYS A 8 -1.151 1.186 4.037 1.00 0.00 C ATOM 146 CE LYS A 8 -1.632 0.967 5.465 1.00 0.00 C ATOM 147 NZ LYS A 8 -0.866 1.785 6.444 1.00 0.00 N ATOM 0 H LYS A 8 -0.299 4.369 1.187 1.00 0.00 H new ATOM 0 HA LYS A 8 1.657 2.414 1.464 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.177 2.478 3.718 1.00 0.00 H new ATOM 0 HB3 LYS A 8 0.591 4.038 3.176 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -1.085 3.241 4.639 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -1.742 2.985 3.034 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.872 0.756 3.341 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -0.209 0.659 3.886 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -2.691 1.218 5.533 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -1.537 -0.088 5.722 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -0.773 1.260 7.337 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 0.080 1.989 6.062 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -1.369 2.679 6.618 1.00 0.00 H new ATOM 161 N LYS A 9 -1.400 1.273 1.183 1.00 0.00 N ATOM 162 CA LYS A 9 -2.214 0.087 0.941 1.00 0.00 C ATOM 163 C LYS A 9 -1.969 -0.486 -0.445 1.00 0.00 C ATOM 164 O LYS A 9 -1.951 -1.705 -0.627 1.00 0.00 O ATOM 165 CB LYS A 9 -3.699 0.422 1.152 1.00 0.00 C ATOM 166 CG LYS A 9 -4.672 -0.596 0.575 1.00 0.00 C ATOM 167 CD LYS A 9 -5.032 -1.661 1.596 1.00 0.00 C ATOM 168 CE LYS A 9 -4.228 -2.929 1.378 1.00 0.00 C ATOM 169 NZ LYS A 9 -5.106 -4.098 1.097 1.00 0.00 N ATOM 0 H LYS A 9 -1.919 2.151 1.164 1.00 0.00 H new ATOM 0 HA LYS A 9 -1.924 -0.682 1.657 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -3.887 0.517 2.221 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -3.905 1.394 0.704 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -5.577 -0.088 0.243 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -4.230 -1.067 -0.303 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -4.849 -1.281 2.601 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -6.096 -1.887 1.529 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -3.538 -2.784 0.546 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -3.623 -3.133 2.262 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -4.817 -4.900 1.693 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -6.094 -3.849 1.307 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -5.021 -4.363 0.095 1.00 0.00 H new ATOM 183 N LEU A 10 -1.745 0.373 -1.418 1.00 0.00 N ATOM 184 CA LEU A 10 -1.468 -0.120 -2.759 1.00 0.00 C ATOM 185 C LEU A 10 0.005 -0.426 -2.886 1.00 0.00 C ATOM 186 O LEU A 10 0.433 -0.994 -3.877 1.00 0.00 O ATOM 187 CB LEU A 10 -1.917 0.841 -3.866 1.00 0.00 C ATOM 188 CG LEU A 10 -2.291 2.247 -3.419 1.00 0.00 C ATOM 189 CD1 LEU A 10 -1.911 3.264 -4.484 1.00 0.00 C ATOM 190 CD2 LEU A 10 -3.777 2.328 -3.110 1.00 0.00 C ATOM 0 H LEU A 10 -1.748 1.388 -1.316 1.00 0.00 H new ATOM 0 HA LEU A 10 -2.054 -1.028 -2.896 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.116 0.916 -4.601 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.776 0.402 -4.374 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.737 2.479 -2.510 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.186 4.264 -4.147 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.836 3.223 -4.659 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.438 3.035 -5.410 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -4.028 3.340 -2.792 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -4.349 2.076 -4.003 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -4.022 1.626 -2.313 1.00 0.00 H new ATOM 202 N LEU A 11 0.770 -0.080 -1.854 1.00 0.00 N ATOM 203 CA LEU A 11 2.191 -0.364 -1.849 1.00 0.00 C ATOM 204 C LEU A 11 2.390 -1.840 -1.573 1.00 0.00 C ATOM 205 O LEU A 11 3.162 -2.521 -2.253 1.00 0.00 O ATOM 206 CB LEU A 11 2.941 0.496 -0.811 1.00 0.00 C ATOM 207 CG LEU A 11 3.259 -0.186 0.531 1.00 0.00 C ATOM 208 CD1 LEU A 11 4.390 -1.192 0.372 1.00 0.00 C ATOM 209 CD2 LEU A 11 3.614 0.851 1.590 1.00 0.00 C ATOM 0 H LEU A 11 0.427 0.394 -1.018 1.00 0.00 H new ATOM 0 HA LEU A 11 2.607 -0.111 -2.824 1.00 0.00 H new ATOM 0 HB2 LEU A 11 3.878 0.831 -1.256 1.00 0.00 H new ATOM 0 HB3 LEU A 11 2.347 1.387 -0.610 1.00 0.00 H new ATOM 0 HG LEU A 11 2.368 -0.722 0.858 1.00 0.00 H new ATOM 0 HD11 LEU A 11 4.597 -1.661 1.334 1.00 0.00 H new ATOM 0 HD12 LEU A 11 4.099 -1.956 -0.349 1.00 0.00 H new ATOM 0 HD13 LEU A 11 5.285 -0.680 0.018 1.00 0.00 H new ATOM 0 HD21 LEU A 11 3.835 0.348 2.532 1.00 0.00 H new ATOM 0 HD22 LEU A 11 4.488 1.417 1.267 1.00 0.00 H new ATOM 0 HD23 LEU A 11 2.773 1.530 1.730 1.00 0.00 H new ATOM 221 N LYS A 12 1.657 -2.334 -0.583 1.00 0.00 N ATOM 222 CA LYS A 12 1.728 -3.741 -0.229 1.00 0.00 C ATOM 223 C LYS A 12 1.256 -4.567 -1.423 1.00 0.00 C ATOM 224 O LYS A 12 2.006 -5.413 -1.964 1.00 0.00 O ATOM 225 CB LYS A 12 0.890 -3.994 1.046 1.00 0.00 C ATOM 226 CG LYS A 12 -0.256 -4.996 0.913 1.00 0.00 C ATOM 227 CD LYS A 12 -1.596 -4.299 0.748 1.00 0.00 C ATOM 228 CE LYS A 12 -2.496 -5.040 -0.231 1.00 0.00 C ATOM 229 NZ LYS A 12 -3.197 -6.190 0.404 1.00 0.00 N ATOM 0 H LYS A 12 1.012 -1.784 -0.016 1.00 0.00 H new ATOM 0 HA LYS A 12 2.751 -4.041 -0.000 1.00 0.00 H new ATOM 0 HB2 LYS A 12 1.560 -4.342 1.832 1.00 0.00 H new ATOM 0 HB3 LYS A 12 0.476 -3.042 1.378 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -0.075 -5.644 0.056 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -0.285 -5.635 1.795 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -2.091 -4.228 1.716 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -1.436 -3.280 0.396 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -3.233 -4.348 -0.638 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -1.899 -5.399 -1.069 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -4.164 -6.257 0.028 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -2.682 -7.069 0.195 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -3.235 -6.048 1.434 1.00 0.00 H new ATOM 243 N SER A 13 0.024 -4.269 -1.848 1.00 0.00 N ATOM 244 CA SER A 13 -0.586 -4.923 -2.997 1.00 0.00 C ATOM 245 C SER A 13 0.268 -4.714 -4.232 1.00 0.00 C ATOM 246 O SER A 13 0.573 -5.664 -4.954 1.00 0.00 O ATOM 247 CB SER A 13 -1.985 -4.353 -3.244 1.00 0.00 C ATOM 248 OG SER A 13 -2.960 -5.380 -3.279 1.00 0.00 O ATOM 0 H SER A 13 -0.571 -3.570 -1.404 1.00 0.00 H new ATOM 0 HA SER A 13 -0.662 -5.990 -2.789 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.233 -3.639 -2.458 1.00 0.00 H new ATOM 0 HB3 SER A 13 -1.996 -3.806 -4.187 1.00 0.00 H new ATOM 0 HG SER A 13 -3.844 -4.987 -3.436 1.00 0.00 H new ATOM 254 N LEU A 14 0.651 -3.458 -4.460 1.00 0.00 N ATOM 255 CA LEU A 14 1.481 -3.094 -5.604 1.00 0.00 C ATOM 256 C LEU A 14 2.437 -4.218 -5.958 1.00 0.00 C ATOM 257 O LEU A 14 2.380 -4.777 -7.053 1.00 0.00 O ATOM 258 CB LEU A 14 2.278 -1.820 -5.289 1.00 0.00 C ATOM 259 CG LEU A 14 3.660 -1.704 -5.952 1.00 0.00 C ATOM 260 CD1 LEU A 14 3.749 -0.448 -6.806 1.00 0.00 C ATOM 261 CD2 LEU A 14 4.758 -1.711 -4.897 1.00 0.00 C ATOM 0 H LEU A 14 0.397 -2.672 -3.862 1.00 0.00 H new ATOM 0 HA LEU A 14 0.826 -2.913 -6.456 1.00 0.00 H new ATOM 0 HB2 LEU A 14 1.681 -0.959 -5.589 1.00 0.00 H new ATOM 0 HB3 LEU A 14 2.410 -1.756 -4.209 1.00 0.00 H new ATOM 0 HG LEU A 14 3.798 -2.567 -6.603 1.00 0.00 H new ATOM 0 HD11 LEU A 14 4.736 -0.389 -7.264 1.00 0.00 H new ATOM 0 HD12 LEU A 14 2.988 -0.484 -7.586 1.00 0.00 H new ATOM 0 HD13 LEU A 14 3.586 0.430 -6.180 1.00 0.00 H new ATOM 0 HD21 LEU A 14 5.730 -1.628 -5.383 1.00 0.00 H new ATOM 0 HD22 LEU A 14 4.618 -0.868 -4.220 1.00 0.00 H new ATOM 0 HD23 LEU A 14 4.713 -2.642 -4.331 1.00 0.00 H new ATOM 273 N LYS A 15 3.334 -4.521 -5.034 1.00 0.00 N ATOM 274 CA LYS A 15 4.317 -5.555 -5.269 1.00 0.00 C ATOM 275 C LYS A 15 3.854 -6.938 -4.819 1.00 0.00 C ATOM 276 O LYS A 15 3.425 -7.748 -5.638 1.00 0.00 O ATOM 277 CB LYS A 15 5.641 -5.197 -4.586 1.00 0.00 C ATOM 278 CG LYS A 15 6.804 -6.076 -5.021 1.00 0.00 C ATOM 279 CD LYS A 15 7.133 -7.130 -3.974 1.00 0.00 C ATOM 280 CE LYS A 15 7.023 -8.540 -4.538 1.00 0.00 C ATOM 281 NZ LYS A 15 8.245 -8.938 -5.290 1.00 0.00 N ATOM 0 H LYS A 15 3.399 -4.068 -4.123 1.00 0.00 H new ATOM 0 HA LYS A 15 4.459 -5.606 -6.348 1.00 0.00 H new ATOM 0 HB2 LYS A 15 5.882 -4.156 -4.801 1.00 0.00 H new ATOM 0 HB3 LYS A 15 5.518 -5.279 -3.506 1.00 0.00 H new ATOM 0 HG2 LYS A 15 6.559 -6.564 -5.964 1.00 0.00 H new ATOM 0 HG3 LYS A 15 7.682 -5.456 -5.202 1.00 0.00 H new ATOM 0 HD2 LYS A 15 8.143 -6.966 -3.598 1.00 0.00 H new ATOM 0 HD3 LYS A 15 6.456 -7.024 -3.126 1.00 0.00 H new ATOM 0 HE2 LYS A 15 6.854 -9.244 -3.723 1.00 0.00 H new ATOM 0 HE3 LYS A 15 6.157 -8.600 -5.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 8.128 -9.904 -5.657 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 8.393 -8.282 -6.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 9.069 -8.906 -4.656 1.00 0.00 H new ATOM 295 N ARG A 16 3.963 -7.221 -3.522 1.00 0.00 N ATOM 296 CA ARG A 16 3.574 -8.527 -3.007 1.00 0.00 C ATOM 297 C ARG A 16 2.159 -8.548 -2.456 1.00 0.00 C ATOM 298 O ARG A 16 1.221 -9.001 -3.110 1.00 0.00 O ATOM 299 CB ARG A 16 4.584 -9.024 -1.963 1.00 0.00 C ATOM 300 CG ARG A 16 4.971 -10.482 -2.156 1.00 0.00 C ATOM 301 CD ARG A 16 3.794 -11.407 -1.881 1.00 0.00 C ATOM 302 NE ARG A 16 3.667 -11.733 -0.462 1.00 0.00 N ATOM 303 CZ ARG A 16 4.374 -12.680 0.148 1.00 0.00 C ATOM 304 NH1 ARG A 16 5.236 -13.421 -0.541 1.00 0.00 N ATOM 305 NH2 ARG A 16 4.211 -12.892 1.449 1.00 0.00 N ATOM 0 H ARG A 16 4.313 -6.571 -2.818 1.00 0.00 H new ATOM 0 HA ARG A 16 3.582 -9.213 -3.854 1.00 0.00 H new ATOM 0 HB2 ARG A 16 5.481 -8.407 -2.011 1.00 0.00 H new ATOM 0 HB3 ARG A 16 4.161 -8.895 -0.967 1.00 0.00 H new ATOM 0 HG2 ARG A 16 5.326 -10.635 -3.175 1.00 0.00 H new ATOM 0 HG3 ARG A 16 5.797 -10.733 -1.490 1.00 0.00 H new ATOM 0 HD2 ARG A 16 2.875 -10.935 -2.227 1.00 0.00 H new ATOM 0 HD3 ARG A 16 3.915 -12.326 -2.454 1.00 0.00 H new ATOM 0 HE ARG A 16 2.996 -11.203 0.094 1.00 0.00 H new ATOM 0 HH11 ARG A 16 5.357 -13.264 -1.542 1.00 0.00 H new ATOM 0 HH12 ARG A 16 5.776 -14.146 -0.069 1.00 0.00 H new ATOM 0 HH21 ARG A 16 3.545 -12.329 1.978 1.00 0.00 H new ATOM 0 HH22 ARG A 16 4.752 -13.618 1.919 1.00 0.00 H new ATOM 319 N LEU A 17 2.049 -8.065 -1.220 1.00 0.00 N ATOM 320 CA LEU A 17 0.799 -8.010 -0.468 1.00 0.00 C ATOM 321 C LEU A 17 1.113 -7.986 1.030 1.00 0.00 C ATOM 322 O LEU A 17 0.301 -7.548 1.842 1.00 0.00 O ATOM 323 CB LEU A 17 -0.115 -9.201 -0.810 1.00 0.00 C ATOM 324 CG LEU A 17 -0.663 -9.998 0.384 1.00 0.00 C ATOM 325 CD1 LEU A 17 -1.723 -9.198 1.126 1.00 0.00 C ATOM 326 CD2 LEU A 17 -1.230 -11.332 -0.081 1.00 0.00 C ATOM 0 H LEU A 17 2.845 -7.693 -0.703 1.00 0.00 H new ATOM 0 HA LEU A 17 0.264 -7.101 -0.744 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -0.959 -8.830 -1.391 1.00 0.00 H new ATOM 0 HB3 LEU A 17 0.439 -9.885 -1.454 1.00 0.00 H new ATOM 0 HG LEU A 17 0.160 -10.192 1.071 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -2.097 -9.782 1.967 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -1.287 -8.269 1.494 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -2.546 -8.969 0.449 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -1.614 -11.883 0.777 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -2.039 -11.156 -0.790 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -0.444 -11.913 -0.564 1.00 0.00 H new ATOM 338 N GLY A 18 2.303 -8.468 1.386 1.00 0.00 N ATOM 339 CA GLY A 18 2.716 -8.495 2.777 1.00 0.00 C ATOM 340 C GLY A 18 4.225 -8.436 2.931 1.00 0.00 C ATOM 341 O GLY A 18 4.741 -7.626 3.698 1.00 99.99 O ATOM 0 H GLY A 18 2.990 -8.841 0.731 1.00 0.00 H new ATOM 0 HA2 GLY A 18 2.266 -7.653 3.304 1.00 0.00 H new ATOM 0 HA3 GLY A 18 2.340 -9.403 3.248 1.00 0.00 H new