USER MOD reduce.3.24.130724 H: found=0, std=0, add=172, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 172 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 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 176:sc= 1.22 USER MOD Single : A 13 GLN : amide:sc= -0.118 X(o=-0.12,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 12.823 -1.455 -8.665 1.00 0.00 N ATOM 2 CA SER A 1 13.402 -1.625 -7.336 1.00 0.00 C ATOM 3 C SER A 1 12.575 -0.914 -6.291 1.00 0.00 C ATOM 4 O SER A 1 12.727 0.287 -6.041 1.00 0.00 O ATOM 5 CB SER A 1 14.877 -1.153 -7.312 1.00 0.00 C ATOM 6 OG SER A 1 15.770 -2.088 -7.927 1.00 0.00 O ATOM 0 H1 SER A 1 13.409 -1.953 -9.365 1.00 0.00 H new ATOM 0 H2 SER A 1 11.860 -1.848 -8.677 1.00 0.00 H new ATOM 0 H3 SER A 1 12.786 -0.443 -8.901 1.00 0.00 H new ATOM 0 HA SER A 1 13.392 -2.688 -7.094 1.00 0.00 H new ATOM 0 HB2 SER A 1 14.955 -0.193 -7.823 1.00 0.00 H new ATOM 0 HB3 SER A 1 15.184 -0.990 -6.279 1.00 0.00 H new ATOM 0 HG SER A 1 16.686 -1.741 -7.886 1.00 0.00 H new ATOM 14 N ALA A 2 11.673 -1.649 -5.667 1.00 0.00 N ATOM 15 CA ALA A 2 10.800 -1.092 -4.638 1.00 0.00 C ATOM 16 C ALA A 2 9.952 -2.168 -4.002 1.00 0.00 C ATOM 17 O ALA A 2 8.871 -2.522 -4.485 1.00 0.00 O ATOM 18 CB ALA A 2 9.960 0.019 -5.292 1.00 0.00 C ATOM 0 H ALA A 2 11.522 -2.640 -5.853 1.00 0.00 H new ATOM 0 HA ALA A 2 11.385 -0.665 -3.824 1.00 0.00 H new ATOM 0 HB1 ALA A 2 9.295 0.458 -4.548 1.00 0.00 H new ATOM 0 HB2 ALA A 2 10.621 0.790 -5.687 1.00 0.00 H new ATOM 0 HB3 ALA A 2 9.368 -0.403 -6.104 1.00 0.00 H new ATOM 24 N LYS A 3 10.427 -2.696 -2.889 1.00 0.00 N ATOM 25 CA LYS A 3 9.705 -3.728 -2.150 1.00 0.00 C ATOM 26 C LYS A 3 8.669 -3.113 -1.238 1.00 0.00 C ATOM 27 O LYS A 3 7.548 -3.609 -1.086 1.00 0.00 O ATOM 28 CB LYS A 3 10.719 -4.588 -1.345 1.00 0.00 C ATOM 29 CG LYS A 3 10.121 -5.914 -0.812 1.00 0.00 C ATOM 30 CD LYS A 3 10.636 -6.344 0.564 1.00 0.00 C ATOM 31 CE LYS A 3 11.862 -7.250 0.386 1.00 0.00 C ATOM 32 NZ LYS A 3 12.163 -7.924 1.661 1.00 0.00 N ATOM 0 H LYS A 3 11.317 -2.427 -2.470 1.00 0.00 H new ATOM 0 HA LYS A 3 9.177 -4.370 -2.855 1.00 0.00 H new ATOM 0 HB2 LYS A 3 11.575 -4.815 -1.980 1.00 0.00 H new ATOM 0 HB3 LYS A 3 11.092 -4.003 -0.504 1.00 0.00 H new ATOM 0 HG2 LYS A 3 9.037 -5.813 -0.763 1.00 0.00 H new ATOM 0 HG3 LYS A 3 10.336 -6.707 -1.529 1.00 0.00 H new ATOM 0 HD2 LYS A 3 10.900 -5.468 1.156 1.00 0.00 H new ATOM 0 HD3 LYS A 3 9.854 -6.873 1.109 1.00 0.00 H new ATOM 0 HE2 LYS A 3 11.672 -7.989 -0.392 1.00 0.00 H new ATOM 0 HE3 LYS A 3 12.720 -6.660 0.063 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 12.994 -8.538 1.541 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 12.362 -7.211 2.392 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 11.346 -8.499 1.951 1.00 0.00 H new ATOM 46 N MET A 4 9.039 -2.019 -0.600 1.00 0.00 N ATOM 47 CA MET A 4 8.142 -1.292 0.295 1.00 0.00 C ATOM 48 C MET A 4 7.459 -0.132 -0.389 1.00 0.00 C ATOM 49 O MET A 4 6.481 0.432 0.130 1.00 0.00 O ATOM 50 CB MET A 4 8.939 -0.801 1.538 1.00 0.00 C ATOM 51 CG MET A 4 10.116 -1.697 1.977 1.00 0.00 C ATOM 52 SD MET A 4 11.164 -0.806 3.138 1.00 0.00 S ATOM 53 CE MET A 4 11.552 -2.167 4.246 1.00 0.00 C ATOM 0 H MET A 4 9.967 -1.605 -0.683 1.00 0.00 H new ATOM 0 HA MET A 4 7.354 -1.977 0.607 1.00 0.00 H new ATOM 0 HB2 MET A 4 9.325 0.197 1.328 1.00 0.00 H new ATOM 0 HB3 MET A 4 8.248 -0.706 2.375 1.00 0.00 H new ATOM 0 HG2 MET A 4 9.738 -2.608 2.440 1.00 0.00 H new ATOM 0 HG3 MET A 4 10.698 -2.000 1.107 1.00 0.00 H new ATOM 0 HE1 MET A 4 12.202 -1.811 5.045 1.00 0.00 H new ATOM 0 HE2 MET A 4 10.631 -2.560 4.676 1.00 0.00 H new ATOM 0 HE3 MET A 4 12.059 -2.956 3.690 1.00 0.00 H new ATOM 63 N ARG A 5 7.957 0.272 -1.541 1.00 0.00 N ATOM 64 CA ARG A 5 7.354 1.355 -2.314 1.00 0.00 C ATOM 65 C ARG A 5 6.134 0.867 -3.058 1.00 0.00 C ATOM 66 O ARG A 5 5.064 1.487 -3.034 1.00 0.00 O ATOM 67 CB ARG A 5 8.430 1.941 -3.272 1.00 0.00 C ATOM 68 CG ARG A 5 9.218 3.142 -2.676 1.00 0.00 C ATOM 69 CD ARG A 5 10.708 3.117 -3.039 1.00 0.00 C ATOM 70 NE ARG A 5 11.296 1.872 -2.479 1.00 0.00 N ATOM 71 CZ ARG A 5 12.177 1.813 -1.490 1.00 0.00 C ATOM 72 NH1 ARG A 5 12.655 2.851 -0.870 1.00 0.00 N ATOM 73 NH2 ARG A 5 12.580 0.648 -1.123 1.00 0.00 N ATOM 0 H ARG A 5 8.787 -0.135 -1.971 1.00 0.00 H new ATOM 0 HA ARG A 5 7.013 2.147 -1.647 1.00 0.00 H new ATOM 0 HB2 ARG A 5 9.134 1.153 -3.537 1.00 0.00 H new ATOM 0 HB3 ARG A 5 7.946 2.259 -4.195 1.00 0.00 H new ATOM 0 HG2 ARG A 5 8.778 4.073 -3.034 1.00 0.00 H new ATOM 0 HG3 ARG A 5 9.113 3.136 -1.591 1.00 0.00 H new ATOM 0 HD2 ARG A 5 10.837 3.146 -4.121 1.00 0.00 H new ATOM 0 HD3 ARG A 5 11.214 3.993 -2.634 1.00 0.00 H new ATOM 0 HE ARG A 5 10.996 0.988 -2.890 1.00 0.00 H new ATOM 0 HH11 ARG A 5 12.353 3.788 -1.137 1.00 0.00 H new ATOM 0 HH12 ARG A 5 13.332 2.728 -0.117 1.00 0.00 H new ATOM 0 HH21 ARG A 5 12.222 -0.186 -1.589 1.00 0.00 H new ATOM 0 HH22 ARG A 5 13.257 0.558 -0.366 1.00 0.00 H new ATOM 87 N GLU A 6 6.282 -0.250 -3.747 1.00 0.00 N ATOM 88 CA GLU A 6 5.165 -0.862 -4.466 1.00 0.00 C ATOM 89 C GLU A 6 4.078 -1.267 -3.494 1.00 0.00 C ATOM 90 O GLU A 6 2.878 -1.224 -3.783 1.00 0.00 O ATOM 91 CB GLU A 6 5.700 -2.077 -5.275 1.00 0.00 C ATOM 92 CG GLU A 6 5.890 -3.427 -4.507 1.00 0.00 C ATOM 93 CD GLU A 6 6.056 -4.710 -5.327 1.00 0.00 C ATOM 94 OE1 GLU A 6 7.009 -4.909 -6.068 1.00 0.00 O ATOM 95 OE2 GLU A 6 5.044 -5.605 -5.154 1.00 0.00 O ATOM 0 H GLU A 6 7.163 -0.757 -3.828 1.00 0.00 H new ATOM 0 HA GLU A 6 4.724 -0.148 -5.161 1.00 0.00 H new ATOM 0 HB2 GLU A 6 5.017 -2.255 -6.106 1.00 0.00 H new ATOM 0 HB3 GLU A 6 6.661 -1.797 -5.707 1.00 0.00 H new ATOM 0 HG2 GLU A 6 6.767 -3.325 -3.867 1.00 0.00 H new ATOM 0 HG3 GLU A 6 5.030 -3.560 -3.851 1.00 0.00 H new ATOM 102 N TRP A 7 4.494 -1.667 -2.307 1.00 0.00 N ATOM 103 CA TRP A 7 3.578 -2.038 -1.232 1.00 0.00 C ATOM 104 C TRP A 7 2.948 -0.807 -0.617 1.00 0.00 C ATOM 105 O TRP A 7 1.836 -0.850 -0.076 1.00 0.00 O ATOM 106 CB TRP A 7 4.366 -2.847 -0.161 1.00 0.00 C ATOM 107 CG TRP A 7 3.598 -3.153 1.129 1.00 0.00 C ATOM 108 CD1 TRP A 7 2.986 -4.380 1.456 1.00 0.00 C ATOM 109 CD2 TRP A 7 3.419 -2.336 2.226 1.00 0.00 C ATOM 110 NE1 TRP A 7 2.417 -4.348 2.744 1.00 0.00 N ATOM 111 CE2 TRP A 7 2.700 -3.070 3.201 1.00 0.00 C ATOM 112 CE3 TRP A 7 3.824 -1.000 2.479 1.00 0.00 C ATOM 113 CZ2 TRP A 7 2.367 -2.467 4.434 1.00 0.00 C ATOM 114 CZ3 TRP A 7 3.478 -0.424 3.701 1.00 0.00 C ATOM 115 CH2 TRP A 7 2.758 -1.145 4.664 1.00 0.00 C ATOM 0 H TRP A 7 5.479 -1.746 -2.055 1.00 0.00 H new ATOM 0 HA TRP A 7 2.773 -2.653 -1.634 1.00 0.00 H new ATOM 0 HB2 TRP A 7 4.686 -3.789 -0.605 1.00 0.00 H new ATOM 0 HB3 TRP A 7 5.269 -2.293 0.097 1.00 0.00 H new ATOM 0 HD1 TRP A 7 2.957 -5.238 0.801 1.00 0.00 H new ATOM 0 HE1 TRP A 7 1.914 -5.092 3.228 1.00 0.00 H new ATOM 0 HE3 TRP A 7 4.386 -0.443 1.744 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 1.820 -3.017 5.185 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 3.770 0.595 3.909 1.00 0.00 H new ATOM 0 HH2 TRP A 7 2.501 -0.671 5.600 1.00 0.00 H new ATOM 126 N PHE A 8 3.634 0.318 -0.704 1.00 0.00 N ATOM 127 CA PHE A 8 3.124 1.585 -0.184 1.00 0.00 C ATOM 128 C PHE A 8 1.849 1.984 -0.889 1.00 0.00 C ATOM 129 O PHE A 8 0.877 2.438 -0.275 1.00 0.00 O ATOM 130 CB PHE A 8 4.179 2.718 -0.387 1.00 0.00 C ATOM 131 CG PHE A 8 4.070 3.940 0.539 1.00 0.00 C ATOM 132 CD1 PHE A 8 4.661 3.944 1.805 1.00 0.00 C ATOM 133 CD2 PHE A 8 3.341 5.061 0.118 1.00 0.00 C ATOM 134 CE1 PHE A 8 4.536 5.057 2.634 1.00 0.00 C ATOM 135 CE2 PHE A 8 3.218 6.172 0.946 1.00 0.00 C ATOM 136 CZ PHE A 8 3.814 6.169 2.205 1.00 0.00 C ATOM 0 H PHE A 8 4.557 0.385 -1.134 1.00 0.00 H new ATOM 0 HA PHE A 8 2.923 1.448 0.878 1.00 0.00 H new ATOM 0 HB2 PHE A 8 5.171 2.285 -0.262 1.00 0.00 H new ATOM 0 HB3 PHE A 8 4.110 3.066 -1.418 1.00 0.00 H new ATOM 0 HD1 PHE A 8 5.217 3.081 2.142 1.00 0.00 H new ATOM 0 HD2 PHE A 8 2.872 5.062 -0.855 1.00 0.00 H new ATOM 0 HE1 PHE A 8 4.999 5.058 3.610 1.00 0.00 H new ATOM 0 HE2 PHE A 8 2.661 7.036 0.613 1.00 0.00 H new ATOM 0 HZ PHE A 8 3.716 7.030 2.850 1.00 0.00 H new ATOM 146 N SER A 9 1.841 1.833 -2.202 1.00 0.00 N ATOM 147 CA SER A 9 0.663 2.153 -3.006 1.00 0.00 C ATOM 148 C SER A 9 -0.457 1.182 -2.712 1.00 0.00 C ATOM 149 O SER A 9 -1.631 1.540 -2.578 1.00 0.00 O ATOM 150 CB SER A 9 1.010 2.190 -4.515 1.00 0.00 C ATOM 151 OG SER A 9 -0.087 2.623 -5.328 1.00 0.00 O ATOM 0 H SER A 9 2.637 1.490 -2.740 1.00 0.00 H new ATOM 0 HA SER A 9 0.319 3.150 -2.732 1.00 0.00 H new ATOM 0 HB2 SER A 9 1.858 2.857 -4.672 1.00 0.00 H new ATOM 0 HB3 SER A 9 1.323 1.196 -4.835 1.00 0.00 H new ATOM 0 HG SER A 9 0.186 2.630 -6.269 1.00 0.00 H new ATOM 157 N GLU A 10 -0.098 -0.084 -2.597 1.00 0.00 N ATOM 158 CA GLU A 10 -1.046 -1.142 -2.252 1.00 0.00 C ATOM 159 C GLU A 10 -1.296 -1.254 -0.767 1.00 0.00 C ATOM 160 O GLU A 10 -1.813 -2.273 -0.279 1.00 0.00 O ATOM 161 CB GLU A 10 -0.482 -2.473 -2.850 1.00 0.00 C ATOM 162 CG GLU A 10 -0.212 -2.471 -4.393 1.00 0.00 C ATOM 163 CD GLU A 10 -0.833 -3.577 -5.247 1.00 0.00 C ATOM 164 OE1 GLU A 10 -0.323 -4.681 -5.384 1.00 0.00 O ATOM 165 OE2 GLU A 10 -2.007 -3.219 -5.840 1.00 0.00 O ATOM 0 H GLU A 10 0.857 -0.413 -2.739 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.023 -0.909 -2.675 1.00 0.00 H new ATOM 0 HB2 GLU A 10 0.450 -2.712 -2.338 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -1.184 -3.276 -2.625 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -0.557 -1.515 -4.788 1.00 0.00 H new ATOM 0 HG3 GLU A 10 0.867 -2.506 -4.540 1.00 0.00 H new ATOM 172 N THR A 11 -0.927 -0.242 -0.008 1.00 0.00 N ATOM 173 CA THR A 11 -1.197 -0.196 1.429 1.00 0.00 C ATOM 174 C THR A 11 -2.221 0.877 1.729 1.00 0.00 C ATOM 175 O THR A 11 -3.110 0.730 2.573 1.00 0.00 O ATOM 176 CB THR A 11 0.113 0.048 2.251 1.00 0.00 C ATOM 177 OG1 THR A 11 0.839 -1.166 2.399 1.00 0.00 O ATOM 178 CG2 THR A 11 -0.074 0.572 3.692 1.00 0.00 C ATOM 0 H THR A 11 -0.431 0.576 -0.363 1.00 0.00 H new ATOM 0 HA THR A 11 -1.597 -1.164 1.730 1.00 0.00 H new ATOM 0 HB THR A 11 0.624 0.813 1.666 1.00 0.00 H new ATOM 0 HG1 THR A 11 1.688 -0.986 2.855 1.00 0.00 H new ATOM 0 HG21 THR A 11 0.901 0.702 4.161 1.00 0.00 H new ATOM 0 HG22 THR A 11 -0.595 1.529 3.666 1.00 0.00 H new ATOM 0 HG23 THR A 11 -0.660 -0.145 4.267 1.00 0.00 H new ATOM 186 N PHE A 12 -2.110 1.985 1.014 1.00 0.00 N ATOM 187 CA PHE A 12 -3.054 3.094 1.149 1.00 0.00 C ATOM 188 C PHE A 12 -4.395 2.708 0.567 1.00 0.00 C ATOM 189 O PHE A 12 -5.461 3.040 1.095 1.00 0.00 O ATOM 190 CB PHE A 12 -2.509 4.351 0.406 1.00 0.00 C ATOM 191 CG PHE A 12 -3.169 5.701 0.734 1.00 0.00 C ATOM 192 CD1 PHE A 12 -3.578 6.008 2.033 1.00 0.00 C ATOM 193 CD2 PHE A 12 -3.376 6.632 -0.292 1.00 0.00 C ATOM 194 CE1 PHE A 12 -4.171 7.239 2.307 1.00 0.00 C ATOM 195 CE2 PHE A 12 -3.968 7.860 -0.017 1.00 0.00 C ATOM 196 CZ PHE A 12 -4.361 8.166 1.283 1.00 0.00 C ATOM 0 H PHE A 12 -1.372 2.145 0.328 1.00 0.00 H new ATOM 0 HA PHE A 12 -3.174 3.324 2.208 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -1.444 4.435 0.620 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -2.606 4.179 -0.666 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -3.435 5.290 2.827 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -3.074 6.395 -1.302 1.00 0.00 H new ATOM 0 HE1 PHE A 12 -4.484 7.475 3.313 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -4.123 8.575 -0.811 1.00 0.00 H new ATOM 0 HZ PHE A 12 -4.814 9.123 1.499 1.00 0.00 H new ATOM 206 N GLN A 13 -4.352 2.009 -0.552 1.00 0.00 N ATOM 207 CA GLN A 13 -5.561 1.499 -1.193 1.00 0.00 C ATOM 208 C GLN A 13 -6.092 0.284 -0.469 1.00 0.00 C ATOM 209 O GLN A 13 -7.217 -0.173 -0.713 1.00 0.00 O ATOM 210 CB GLN A 13 -5.241 1.171 -2.668 1.00 0.00 C ATOM 211 CG GLN A 13 -4.382 2.227 -3.440 1.00 0.00 C ATOM 212 CD GLN A 13 -5.083 3.230 -4.363 1.00 0.00 C ATOM 213 OE1 GLN A 13 -5.486 2.899 -5.467 1.00 0.00 O ATOM 214 NE2 GLN A 13 -5.251 4.469 -3.975 1.00 0.00 N ATOM 0 H GLN A 13 -3.488 1.777 -1.043 1.00 0.00 H new ATOM 0 HA GLN A 13 -6.340 2.260 -1.151 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -4.719 0.215 -2.701 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -6.182 1.039 -3.202 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -3.821 2.798 -2.700 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -3.654 1.682 -4.040 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -4.921 4.765 -3.056 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -5.712 5.138 -4.591 1.00 0.00 H new ATOM 223 N LYS A 14 -5.286 -0.291 0.401 1.00 0.00 N ATOM 224 CA LYS A 14 -5.712 -1.401 1.249 1.00 0.00 C ATOM 225 C LYS A 14 -6.600 -0.924 2.374 1.00 0.00 C ATOM 226 O LYS A 14 -7.401 -1.679 2.938 1.00 0.00 O ATOM 227 CB LYS A 14 -4.456 -2.121 1.819 1.00 0.00 C ATOM 228 CG LYS A 14 -4.661 -3.633 2.084 1.00 0.00 C ATOM 229 CD LYS A 14 -4.987 -4.005 3.535 1.00 0.00 C ATOM 230 CE LYS A 14 -4.074 -3.221 4.488 1.00 0.00 C ATOM 231 NZ LYS A 14 -3.363 -4.154 5.379 1.00 0.00 N ATOM 0 H LYS A 14 -4.317 -0.007 0.545 1.00 0.00 H new ATOM 0 HA LYS A 14 -6.293 -2.098 0.646 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -3.629 -1.994 1.120 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -4.164 -1.636 2.750 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -5.468 -3.991 1.444 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -3.757 -4.163 1.784 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.032 -3.782 3.752 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.852 -5.076 3.685 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -3.357 -2.632 3.917 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -4.665 -2.520 5.077 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -2.746 -3.618 6.022 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -4.054 -4.698 5.935 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -2.786 -4.806 4.810 1.00 0.00 H new ATOM 245 N VAL A 15 -6.484 0.346 2.711 1.00 0.00 N ATOM 246 CA VAL A 15 -7.286 0.943 3.780 1.00 0.00 C ATOM 247 C VAL A 15 -8.537 1.564 3.198 1.00 0.00 C ATOM 248 O VAL A 15 -9.597 1.653 3.825 1.00 0.00 O ATOM 249 CB VAL A 15 -6.430 2.013 4.566 1.00 0.00 C ATOM 250 CG1 VAL A 15 -7.176 2.822 5.664 1.00 0.00 C ATOM 251 CG2 VAL A 15 -5.182 1.427 5.268 1.00 0.00 C ATOM 0 H VAL A 15 -5.839 0.995 2.260 1.00 0.00 H new ATOM 0 HA VAL A 15 -7.586 0.167 4.484 1.00 0.00 H new ATOM 0 HB VAL A 15 -6.163 2.678 3.744 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -6.485 3.523 6.132 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -8.001 3.373 5.213 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -7.565 2.138 6.418 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -4.648 2.224 5.785 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -5.492 0.670 5.989 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -4.526 0.973 4.525 1.00 0.00 H new ATOM 261 N LYS A 16 -8.417 2.023 1.964 1.00 0.00 N ATOM 262 CA LYS A 16 -9.535 2.607 1.230 1.00 0.00 C ATOM 263 C LYS A 16 -10.554 1.549 0.875 1.00 0.00 C ATOM 264 O LYS A 16 -11.770 1.760 0.908 1.00 0.00 O ATOM 265 CB LYS A 16 -8.990 3.298 -0.054 1.00 0.00 C ATOM 266 CG LYS A 16 -8.255 4.628 0.242 1.00 0.00 C ATOM 267 CD LYS A 16 -8.432 5.724 -0.810 1.00 0.00 C ATOM 268 CE LYS A 16 -7.410 5.514 -1.937 1.00 0.00 C ATOM 269 NZ LYS A 16 -7.315 6.740 -2.748 1.00 0.00 N ATOM 0 H LYS A 16 -7.543 2.003 1.439 1.00 0.00 H new ATOM 0 HA LYS A 16 -10.033 3.346 1.857 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -8.308 2.618 -0.565 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -9.818 3.491 -0.736 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -8.603 5.010 1.202 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -7.191 4.419 0.349 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -9.445 5.698 -1.212 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -8.294 6.705 -0.356 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -6.435 5.267 -1.517 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -7.710 4.674 -2.563 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -6.623 6.598 -3.511 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -8.245 6.957 -3.160 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -7.010 7.531 -2.146 1.00 0.00 H new ATOM 283 N GLU A 17 -10.057 0.371 0.537 1.00 0.00 N ATOM 284 CA GLU A 17 -10.912 -0.761 0.193 1.00 0.00 C ATOM 285 C GLU A 17 -11.620 -1.313 1.408 1.00 0.00 C ATOM 286 O GLU A 17 -12.687 -1.936 1.307 1.00 0.00 O ATOM 287 CB GLU A 17 -10.032 -1.849 -0.487 1.00 0.00 C ATOM 288 CG GLU A 17 -10.139 -1.983 -2.043 1.00 0.00 C ATOM 289 CD GLU A 17 -8.989 -1.451 -2.901 1.00 0.00 C ATOM 290 OE1 GLU A 17 -9.051 -0.110 -3.130 1.00 0.00 O ATOM 291 OE2 GLU A 17 -8.098 -2.167 -3.338 1.00 0.00 O ATOM 0 H GLU A 17 -9.058 0.169 0.492 1.00 0.00 H new ATOM 0 HA GLU A 17 -11.691 -0.431 -0.495 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -8.991 -1.647 -0.236 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -10.285 -2.813 -0.046 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -10.266 -3.040 -2.277 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -11.050 -1.475 -2.358 1.00 0.00 H new ATOM 298 N LYS A 18 -11.042 -1.111 2.576 1.00 0.00 N ATOM 299 CA LYS A 18 -11.620 -1.604 3.824 1.00 0.00 C ATOM 300 C LYS A 18 -12.840 -0.802 4.209 1.00 0.00 C ATOM 301 O LYS A 18 -13.819 -1.322 4.756 1.00 0.00 O ATOM 302 CB LYS A 18 -10.546 -1.557 4.945 1.00 0.00 C ATOM 303 CG LYS A 18 -9.640 -2.814 4.983 1.00 0.00 C ATOM 304 CD LYS A 18 -10.184 -3.975 5.820 1.00 0.00 C ATOM 305 CE LYS A 18 -9.509 -3.964 7.199 1.00 0.00 C ATOM 306 NZ LYS A 18 -10.529 -4.159 8.244 1.00 0.00 N ATOM 0 H LYS A 18 -10.164 -0.605 2.693 1.00 0.00 H new ATOM 0 HA LYS A 18 -11.941 -2.636 3.683 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -9.923 -0.674 4.804 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -11.042 -1.447 5.909 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -9.484 -3.163 3.962 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -8.664 -2.529 5.375 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -11.265 -3.884 5.930 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -9.993 -4.923 5.316 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -8.759 -4.753 7.255 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -8.989 -3.019 7.354 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -10.074 -4.152 9.179 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -11.229 -3.391 8.194 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -11.006 -5.072 8.098 1.00 0.00 H new ATOM 320 N LEU A 19 -12.804 0.484 3.914 1.00 0.00 N ATOM 321 CA LEU A 19 -13.920 1.377 4.217 1.00 0.00 C ATOM 322 C LEU A 19 -15.181 0.921 3.524 1.00 0.00 C ATOM 323 O LEU A 19 -15.185 0.546 2.311 1.00 0.00 O ATOM 324 CB LEU A 19 -13.569 2.841 3.826 1.00 0.00 C ATOM 325 CG LEU A 19 -12.507 3.590 4.677 1.00 0.00 C ATOM 326 CD1 LEU A 19 -12.242 5.018 4.174 1.00 0.00 C ATOM 327 CD2 LEU A 19 -12.944 3.632 6.148 1.00 0.00 C ATOM 328 OXT LEU A 19 -16.239 0.934 4.228 1.00 0.00 O ATOM 0 H LEU A 19 -12.012 0.941 3.462 1.00 0.00 H new ATOM 0 HA LEU A 19 -14.100 1.344 5.291 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -13.225 2.837 2.792 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -14.490 3.424 3.853 1.00 0.00 H new ATOM 0 HG LEU A 19 -11.574 3.034 4.580 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -11.492 5.493 4.806 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -11.880 4.981 3.147 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -13.166 5.595 4.212 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -12.193 4.159 6.736 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -13.899 4.152 6.229 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -13.051 2.615 6.525 1.00 0.00 H new TER 340 LEU A 19