USER MOD reduce.3.24.130724 H: found=0, std=0, add=242, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 243 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 7 THR OG1 : rot 180:sc= 0.0137 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 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 17 LYS NZ :NH3+ -168:sc= 1.35 (180deg=0.945) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 MET CE :methyl 178:sc= -14.1! (180deg=-14.3!) USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc= 0 K(o=0,f=-0.9) USER MOD ----------------------------------------------------------------- ATOM 76 N GLU A 6 -15.239 4.477 -2.769 1.00 0.00 N ATOM 77 CA GLU A 6 -14.503 4.812 -3.972 1.00 0.00 C ATOM 78 C GLU A 6 -13.216 4.003 -4.036 1.00 0.00 C ATOM 79 O GLU A 6 -12.960 3.315 -5.022 1.00 0.00 O ATOM 80 CB GLU A 6 -14.203 6.308 -3.982 1.00 0.00 C ATOM 81 CG GLU A 6 -13.767 6.730 -5.383 1.00 0.00 C ATOM 82 CD GLU A 6 -12.285 7.074 -5.410 1.00 0.00 C ATOM 83 OE1 GLU A 6 -11.871 7.867 -4.536 1.00 0.00 O ATOM 84 OE2 GLU A 6 -11.594 6.540 -6.304 1.00 0.00 O ATOM 0 HA GLU A 6 -15.103 4.568 -4.849 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -15.087 6.869 -3.680 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -13.419 6.537 -3.261 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -13.971 5.925 -6.089 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -14.351 7.592 -5.705 1.00 0.00 H new ATOM 91 N THR A 7 -12.404 4.084 -2.979 1.00 0.00 N ATOM 92 CA THR A 7 -11.152 3.358 -2.923 1.00 0.00 C ATOM 93 C THR A 7 -11.374 1.986 -2.304 1.00 0.00 C ATOM 94 O THR A 7 -11.683 1.027 -3.007 1.00 0.00 O ATOM 95 CB THR A 7 -10.136 4.159 -2.113 1.00 0.00 C ATOM 96 OG1 THR A 7 -10.635 5.458 -1.887 1.00 0.00 O ATOM 97 CG2 THR A 7 -8.823 4.246 -2.885 1.00 0.00 C ATOM 0 H THR A 7 -12.600 4.649 -2.153 1.00 0.00 H new ATOM 0 HA THR A 7 -10.765 3.218 -3.932 1.00 0.00 H new ATOM 0 HB THR A 7 -9.963 3.664 -1.157 1.00 0.00 H new ATOM 0 HG1 THR A 7 -9.984 5.972 -1.365 1.00 0.00 H new ATOM 0 HG21 THR A 7 -8.098 4.818 -2.306 1.00 0.00 H new ATOM 0 HG22 THR A 7 -8.437 3.242 -3.060 1.00 0.00 H new ATOM 0 HG23 THR A 7 -8.995 4.740 -3.841 1.00 0.00 H new ATOM 105 N PHE A 8 -11.218 1.895 -0.981 1.00 0.00 N ATOM 106 CA PHE A 8 -11.403 0.643 -0.276 1.00 0.00 C ATOM 107 C PHE A 8 -11.552 -0.496 -1.275 1.00 0.00 C ATOM 108 O PHE A 8 -10.715 -1.394 -1.326 1.00 0.00 O ATOM 109 CB PHE A 8 -12.635 0.742 0.620 1.00 0.00 C ATOM 110 CG PHE A 8 -12.803 2.098 1.264 1.00 0.00 C ATOM 111 CD1 PHE A 8 -12.793 3.254 0.474 1.00 0.00 C ATOM 112 CD2 PHE A 8 -12.968 2.199 2.650 1.00 0.00 C ATOM 113 CE1 PHE A 8 -12.947 4.511 1.071 1.00 0.00 C ATOM 114 CE2 PHE A 8 -13.123 3.456 3.247 1.00 0.00 C ATOM 115 CZ PHE A 8 -13.112 4.611 2.458 1.00 0.00 C ATOM 0 H PHE A 8 -10.963 2.681 -0.383 1.00 0.00 H new ATOM 0 HA PHE A 8 -10.532 0.440 0.347 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -13.523 0.516 0.030 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -12.569 -0.016 1.400 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -12.667 3.176 -0.596 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -12.976 1.307 3.259 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -12.939 5.403 0.462 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -13.251 3.534 4.317 1.00 0.00 H new ATOM 0 HZ PHE A 8 -13.231 5.580 2.919 1.00 0.00 H new ATOM 125 N SER A 9 -12.624 -0.457 -2.071 1.00 0.00 N ATOM 126 CA SER A 9 -12.875 -1.482 -3.063 1.00 0.00 C ATOM 127 C SER A 9 -11.555 -2.017 -3.600 1.00 0.00 C ATOM 128 O SER A 9 -11.259 -3.201 -3.459 1.00 0.00 O ATOM 129 CB SER A 9 -13.722 -0.901 -4.191 1.00 0.00 C ATOM 130 OG SER A 9 -14.119 -1.936 -5.062 1.00 0.00 O ATOM 0 H SER A 9 -13.329 0.280 -2.040 1.00 0.00 H new ATOM 0 HA SER A 9 -13.419 -2.309 -2.606 1.00 0.00 H new ATOM 0 HB2 SER A 9 -14.599 -0.400 -3.781 1.00 0.00 H new ATOM 0 HB3 SER A 9 -13.152 -0.150 -4.738 1.00 0.00 H new ATOM 0 HG SER A 9 -14.665 -1.563 -5.786 1.00 0.00 H new ATOM 136 N ASP A 10 -10.760 -1.139 -4.216 1.00 0.00 N ATOM 137 CA ASP A 10 -9.478 -1.526 -4.769 1.00 0.00 C ATOM 138 C ASP A 10 -8.360 -1.081 -3.838 1.00 0.00 C ATOM 139 O ASP A 10 -7.244 -1.591 -3.916 1.00 0.00 O ATOM 140 CB ASP A 10 -9.312 -0.900 -6.151 1.00 0.00 C ATOM 141 CG ASP A 10 -9.630 -1.908 -7.246 1.00 0.00 C ATOM 142 OD1 ASP A 10 -9.701 -3.109 -6.908 1.00 0.00 O ATOM 143 OD2 ASP A 10 -9.795 -1.459 -8.401 1.00 0.00 O ATOM 0 H ASP A 10 -10.991 -0.153 -4.340 1.00 0.00 H new ATOM 0 HA ASP A 10 -9.432 -2.611 -4.868 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -9.970 -0.036 -6.245 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -8.291 -0.538 -6.270 1.00 0.00 H new ATOM 148 N LEU A 11 -8.660 -0.126 -2.954 1.00 0.00 N ATOM 149 CA LEU A 11 -7.681 0.382 -2.014 1.00 0.00 C ATOM 150 C LEU A 11 -7.315 -0.704 -1.012 1.00 0.00 C ATOM 151 O LEU A 11 -6.199 -1.217 -1.029 1.00 0.00 O ATOM 152 CB LEU A 11 -8.248 1.606 -1.301 1.00 0.00 C ATOM 153 CG LEU A 11 -7.117 2.579 -0.984 1.00 0.00 C ATOM 154 CD1 LEU A 11 -7.535 3.488 0.169 1.00 0.00 C ATOM 155 CD2 LEU A 11 -5.868 1.797 -0.588 1.00 0.00 C ATOM 0 H LEU A 11 -9.580 0.307 -2.877 1.00 0.00 H new ATOM 0 HA LEU A 11 -6.777 0.675 -2.548 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -8.995 2.092 -1.929 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -8.751 1.304 -0.382 1.00 0.00 H new ATOM 0 HG LEU A 11 -6.902 3.185 -1.865 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -6.727 4.183 0.396 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -8.427 4.048 -0.114 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -7.751 2.883 1.050 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.060 2.492 -0.362 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -6.082 1.191 0.292 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -5.568 1.148 -1.411 1.00 0.00 H new ATOM 167 N TRP A 12 -8.260 -1.055 -0.136 1.00 0.00 N ATOM 168 CA TRP A 12 -8.030 -2.078 0.863 1.00 0.00 C ATOM 169 C TRP A 12 -7.468 -3.330 0.204 1.00 0.00 C ATOM 170 O TRP A 12 -6.612 -4.003 0.773 1.00 0.00 O ATOM 171 CB TRP A 12 -9.338 -2.387 1.585 1.00 0.00 C ATOM 172 CG TRP A 12 -9.864 -3.770 1.369 1.00 0.00 C ATOM 173 CD1 TRP A 12 -11.035 -4.075 0.767 1.00 0.00 C ATOM 174 CD2 TRP A 12 -9.264 -5.048 1.743 1.00 0.00 C ATOM 175 NE1 TRP A 12 -11.199 -5.444 0.743 1.00 0.00 N ATOM 176 CE2 TRP A 12 -10.134 -6.094 1.333 1.00 0.00 C ATOM 177 CE3 TRP A 12 -8.074 -5.430 2.387 1.00 0.00 C ATOM 178 CZ2 TRP A 12 -9.841 -7.443 1.549 1.00 0.00 C ATOM 179 CZ3 TRP A 12 -7.770 -6.781 2.609 1.00 0.00 C ATOM 180 CH2 TRP A 12 -8.649 -7.787 2.192 1.00 0.00 C ATOM 0 H TRP A 12 -9.191 -0.639 -0.106 1.00 0.00 H new ATOM 0 HA TRP A 12 -7.303 -1.720 1.592 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -9.191 -2.232 2.654 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -10.093 -1.672 1.260 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -11.735 -3.357 0.366 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -12.007 -5.918 0.339 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -7.382 -4.669 2.717 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -10.527 -8.210 1.223 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -6.849 -7.047 3.106 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -8.407 -8.825 2.366 1.00 0.00 H new ATOM 191 N LYS A 13 -7.954 -3.641 -1.000 1.00 0.00 N ATOM 192 CA LYS A 13 -7.499 -4.808 -1.728 1.00 0.00 C ATOM 193 C LYS A 13 -6.078 -4.587 -2.225 1.00 0.00 C ATOM 194 O LYS A 13 -5.297 -5.531 -2.321 1.00 0.00 O ATOM 195 CB LYS A 13 -8.444 -5.078 -2.896 1.00 0.00 C ATOM 196 CG LYS A 13 -8.462 -6.574 -3.200 1.00 0.00 C ATOM 197 CD LYS A 13 -7.533 -6.866 -4.375 1.00 0.00 C ATOM 198 CE LYS A 13 -8.157 -7.941 -5.261 1.00 0.00 C ATOM 199 NZ LYS A 13 -8.256 -7.483 -6.656 1.00 0.00 N ATOM 0 H LYS A 13 -8.665 -3.093 -1.485 1.00 0.00 H new ATOM 0 HA LYS A 13 -7.500 -5.675 -1.068 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -9.449 -4.733 -2.652 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -8.121 -4.521 -3.776 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -8.145 -7.138 -2.323 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -9.476 -6.896 -3.436 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -7.363 -5.957 -4.952 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -6.561 -7.199 -4.010 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -7.556 -8.849 -5.215 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -9.149 -8.195 -4.887 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -8.683 -8.232 -7.238 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -8.849 -6.630 -6.700 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -7.306 -7.264 -7.018 1.00 0.00 H new ATOM 213 N LEU A 14 -5.743 -3.334 -2.542 1.00 0.00 N ATOM 214 CA LEU A 14 -4.420 -2.994 -3.027 1.00 0.00 C ATOM 215 C LEU A 14 -3.377 -3.360 -1.981 1.00 0.00 C ATOM 216 O LEU A 14 -2.348 -3.949 -2.305 1.00 0.00 O ATOM 217 CB LEU A 14 -4.364 -1.504 -3.349 1.00 0.00 C ATOM 218 CG LEU A 14 -4.241 -1.314 -4.858 1.00 0.00 C ATOM 219 CD1 LEU A 14 -2.766 -1.266 -5.247 1.00 0.00 C ATOM 220 CD2 LEU A 14 -4.919 -2.479 -5.574 1.00 0.00 C ATOM 0 H LEU A 14 -6.379 -2.540 -2.468 1.00 0.00 H new ATOM 0 HA LEU A 14 -4.206 -3.556 -3.936 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.262 -1.008 -2.981 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -3.515 -1.043 -2.843 1.00 0.00 H new ATOM 0 HG LEU A 14 -4.723 -0.380 -5.147 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -2.678 -1.130 -6.325 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -2.282 -0.434 -4.736 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -2.283 -2.200 -4.958 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -4.832 -2.344 -6.652 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -4.438 -3.413 -5.285 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.973 -2.513 -5.297 1.00 0.00 H new ATOM 232 N LEU A 15 -3.645 -3.008 -0.721 1.00 0.00 N ATOM 233 CA LEU A 15 -2.731 -3.300 0.366 1.00 0.00 C ATOM 234 C LEU A 15 -2.679 -4.802 0.607 1.00 0.00 C ATOM 235 O LEU A 15 -1.838 -5.282 1.364 1.00 0.00 O ATOM 236 CB LEU A 15 -3.186 -2.566 1.624 1.00 0.00 C ATOM 237 CG LEU A 15 -2.766 -1.102 1.538 1.00 0.00 C ATOM 238 CD1 LEU A 15 -3.482 -0.302 2.623 1.00 0.00 C ATOM 239 CD2 LEU A 15 -1.257 -0.993 1.738 1.00 0.00 C ATOM 0 H LEU A 15 -4.493 -2.519 -0.436 1.00 0.00 H new ATOM 0 HA LEU A 15 -1.729 -2.959 0.105 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -4.268 -2.639 1.729 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -2.748 -3.030 2.507 1.00 0.00 H new ATOM 0 HG LEU A 15 -3.032 -0.705 0.559 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -3.182 0.744 2.562 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -4.560 -0.379 2.481 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -3.216 -0.699 3.603 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -0.956 0.053 1.677 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -0.990 -1.390 2.717 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -0.745 -1.564 0.963 1.00 0.00 H new ATOM 251 N LYS A 16 -3.581 -5.544 -0.038 1.00 0.00 N ATOM 252 CA LYS A 16 -3.632 -6.985 0.110 1.00 0.00 C ATOM 253 C LYS A 16 -2.509 -7.628 -0.692 1.00 0.00 C ATOM 254 O LYS A 16 -2.508 -8.839 -0.901 1.00 0.00 O ATOM 255 CB LYS A 16 -4.991 -7.496 -0.358 1.00 0.00 C ATOM 256 CG LYS A 16 -5.562 -8.451 0.687 1.00 0.00 C ATOM 257 CD LYS A 16 -6.236 -9.628 -0.013 1.00 0.00 C ATOM 258 CE LYS A 16 -5.169 -10.564 -0.574 1.00 0.00 C ATOM 259 NZ LYS A 16 -5.769 -11.816 -1.060 1.00 0.00 N ATOM 0 H LYS A 16 -4.285 -5.161 -0.669 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.500 -7.250 1.159 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -5.672 -6.660 -0.513 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -4.890 -8.006 -1.316 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -4.767 -8.810 1.340 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -6.281 -7.929 1.318 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -6.874 -10.165 0.689 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -6.878 -9.268 -0.817 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -4.639 -10.070 -1.389 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -4.432 -10.785 0.198 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -5.023 -12.435 -1.436 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -6.254 -12.296 -0.275 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -6.455 -11.603 -1.812 1.00 0.00 H new ATOM 273 N LYS A 17 -1.552 -6.813 -1.141 1.00 0.00 N ATOM 274 CA LYS A 17 -0.432 -7.306 -1.916 1.00 0.00 C ATOM 275 C LYS A 17 0.664 -6.251 -1.972 1.00 0.00 C ATOM 276 O LYS A 17 1.848 -6.580 -1.938 1.00 0.00 O ATOM 277 CB LYS A 17 -0.906 -7.667 -3.321 1.00 0.00 C ATOM 278 CG LYS A 17 0.148 -7.239 -4.339 1.00 0.00 C ATOM 279 CD LYS A 17 0.222 -5.716 -4.386 1.00 0.00 C ATOM 280 CE LYS A 17 0.161 -5.248 -5.837 1.00 0.00 C ATOM 281 NZ LYS A 17 1.111 -4.151 -6.078 1.00 0.00 N ATOM 0 H LYS A 17 -1.538 -5.807 -0.976 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.024 -8.199 -1.443 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -1.081 -8.740 -3.393 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -1.854 -7.174 -3.534 1.00 0.00 H new ATOM 0 HG2 LYS A 17 1.119 -7.653 -4.068 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -0.102 -7.632 -5.324 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -0.602 -5.284 -3.818 1.00 0.00 H new ATOM 0 HD3 LYS A 17 1.145 -5.372 -3.920 1.00 0.00 H new ATOM 0 HE2 LYS A 17 0.387 -6.082 -6.502 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -0.850 -4.917 -6.074 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 0.912 -3.716 -7.002 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 1.012 -3.435 -5.330 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 2.081 -4.525 -6.073 1.00 0.00 H new ATOM 295 N TRP A 18 0.268 -4.979 -2.058 1.00 0.00 N ATOM 296 CA TRP A 18 1.219 -3.888 -2.116 1.00 0.00 C ATOM 297 C TRP A 18 1.847 -3.675 -0.746 1.00 0.00 C ATOM 298 O TRP A 18 3.057 -3.486 -0.637 1.00 0.00 O ATOM 299 CB TRP A 18 0.511 -2.622 -2.589 1.00 0.00 C ATOM 300 CG TRP A 18 1.352 -1.700 -3.412 1.00 0.00 C ATOM 301 CD1 TRP A 18 1.149 -1.413 -4.716 1.00 0.00 C ATOM 302 CD2 TRP A 18 2.531 -0.935 -3.015 1.00 0.00 C ATOM 303 NE1 TRP A 18 2.114 -0.530 -5.151 1.00 0.00 N ATOM 304 CE2 TRP A 18 2.994 -0.201 -4.140 1.00 0.00 C ATOM 305 CE3 TRP A 18 3.257 -0.788 -1.820 1.00 0.00 C ATOM 306 CZ2 TRP A 18 4.114 0.633 -4.084 1.00 0.00 C ATOM 307 CZ3 TRP A 18 4.382 0.047 -1.752 1.00 0.00 C ATOM 308 CH2 TRP A 18 4.813 0.757 -2.880 1.00 0.00 C ATOM 0 H TRP A 18 -0.709 -4.688 -2.089 1.00 0.00 H new ATOM 0 HA TRP A 18 2.013 -4.131 -2.822 1.00 0.00 H new ATOM 0 HB2 TRP A 18 -0.364 -2.909 -3.172 1.00 0.00 H new ATOM 0 HB3 TRP A 18 0.149 -2.078 -1.716 1.00 0.00 H new ATOM 0 HD1 TRP A 18 0.352 -1.814 -5.325 1.00 0.00 H new ATOM 0 HE1 TRP A 18 2.171 -0.165 -6.102 1.00 0.00 H new ATOM 0 HE3 TRP A 18 2.943 -1.328 -0.939 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 4.436 1.175 -4.961 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 4.921 0.143 -0.821 1.00 0.00 H new ATOM 0 HH2 TRP A 18 5.681 1.397 -2.820 1.00 0.00 H new ATOM 319 N LYS A 19 1.021 -3.704 0.302 1.00 0.00 N ATOM 320 CA LYS A 19 1.499 -3.514 1.657 1.00 0.00 C ATOM 321 C LYS A 19 2.870 -4.157 1.817 1.00 0.00 C ATOM 322 O LYS A 19 3.765 -3.573 2.424 1.00 0.00 O ATOM 323 CB LYS A 19 0.500 -4.121 2.638 1.00 0.00 C ATOM 324 CG LYS A 19 0.958 -3.842 4.067 1.00 0.00 C ATOM 325 CD LYS A 19 -0.145 -4.244 5.042 1.00 0.00 C ATOM 326 CE LYS A 19 0.196 -5.593 5.669 1.00 0.00 C ATOM 327 NZ LYS A 19 -0.761 -5.939 6.731 1.00 0.00 N ATOM 0 H LYS A 19 0.015 -3.858 0.229 1.00 0.00 H new ATOM 0 HA LYS A 19 1.593 -2.448 1.866 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -0.491 -3.698 2.473 1.00 0.00 H new ATOM 0 HB3 LYS A 19 0.419 -5.196 2.474 1.00 0.00 H new ATOM 0 HG2 LYS A 19 1.870 -4.399 4.283 1.00 0.00 H new ATOM 0 HG3 LYS A 19 1.195 -2.784 4.185 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -0.252 -3.487 5.819 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -1.101 -4.304 4.522 1.00 0.00 H new ATOM 0 HE2 LYS A 19 0.188 -6.367 4.901 1.00 0.00 H new ATOM 0 HE3 LYS A 19 1.205 -5.562 6.080 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -0.507 -6.860 7.141 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -0.734 -5.211 7.473 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -1.720 -5.991 6.331 1.00 0.00 H new ATOM 341 N MET A 20 3.032 -5.364 1.271 1.00 0.00 N ATOM 342 CA MET A 20 4.291 -6.078 1.358 1.00 0.00 C ATOM 343 C MET A 20 5.449 -5.091 1.319 1.00 0.00 C ATOM 344 O MET A 20 6.388 -5.201 2.104 1.00 0.00 O ATOM 345 CB MET A 20 4.391 -7.074 0.207 1.00 0.00 C ATOM 346 CG MET A 20 5.795 -7.022 -0.390 1.00 0.00 C ATOM 347 SD MET A 20 5.821 -6.844 -2.191 1.00 0.00 S ATOM 348 CE MET A 20 4.792 -5.364 -2.351 1.00 0.00 C ATOM 0 H MET A 20 2.300 -5.862 0.764 1.00 0.00 H new ATOM 0 HA MET A 20 4.338 -6.625 2.300 1.00 0.00 H new ATOM 0 HB2 MET A 20 4.173 -8.081 0.563 1.00 0.00 H new ATOM 0 HB3 MET A 20 3.650 -6.839 -0.557 1.00 0.00 H new ATOM 0 HG2 MET A 20 6.338 -6.188 0.055 1.00 0.00 H new ATOM 0 HG3 MET A 20 6.329 -7.932 -0.117 1.00 0.00 H new ATOM 0 HE1 MET A 20 4.724 -5.080 -3.401 1.00 0.00 H new ATOM 0 HE2 MET A 20 3.794 -5.572 -1.966 1.00 0.00 H new ATOM 0 HE3 MET A 20 5.238 -4.548 -1.782 1.00 0.00 H new ATOM 358 N ARG A 21 5.380 -4.125 0.401 1.00 0.00 N ATOM 359 CA ARG A 21 6.420 -3.125 0.263 1.00 0.00 C ATOM 360 C ARG A 21 6.048 -1.881 1.055 1.00 0.00 C ATOM 361 O ARG A 21 6.882 -1.322 1.765 1.00 0.00 O ATOM 362 CB ARG A 21 6.608 -2.789 -1.214 1.00 0.00 C ATOM 363 CG ARG A 21 7.449 -3.875 -1.880 1.00 0.00 C ATOM 364 CD ARG A 21 7.211 -3.851 -3.387 1.00 0.00 C ATOM 365 NE ARG A 21 7.246 -5.202 -3.947 1.00 0.00 N ATOM 366 CZ ARG A 21 8.381 -5.903 -4.079 1.00 0.00 C ATOM 367 NH1 ARG A 21 9.547 -5.371 -3.690 1.00 0.00 N ATOM 368 NH2 ARG A 21 8.349 -7.137 -4.600 1.00 0.00 N ATOM 0 H ARG A 21 4.608 -4.021 -0.257 1.00 0.00 H new ATOM 0 HA ARG A 21 7.359 -3.515 0.657 1.00 0.00 H new ATOM 0 HB2 ARG A 21 5.639 -2.711 -1.707 1.00 0.00 H new ATOM 0 HB3 ARG A 21 7.097 -1.820 -1.318 1.00 0.00 H new ATOM 0 HG2 ARG A 21 8.506 -3.714 -1.665 1.00 0.00 H new ATOM 0 HG3 ARG A 21 7.187 -4.852 -1.475 1.00 0.00 H new ATOM 0 HD2 ARG A 21 6.246 -3.391 -3.599 1.00 0.00 H new ATOM 0 HD3 ARG A 21 7.970 -3.235 -3.868 1.00 0.00 H new ATOM 0 HE ARG A 21 6.370 -5.628 -4.250 1.00 0.00 H new ATOM 0 HH11 ARG A 21 9.572 -4.432 -3.293 1.00 0.00 H new ATOM 0 HH12 ARG A 21 10.410 -5.905 -3.791 1.00 0.00 H new ATOM 0 HH21 ARG A 21 7.461 -7.543 -4.896 1.00 0.00 H new ATOM 0 HH22 ARG A 21 9.212 -7.671 -4.701 1.00 0.00 H new ATOM 382 N ARG A 22 4.791 -1.447 0.933 1.00 0.00 N ATOM 383 CA ARG A 22 4.316 -0.272 1.636 1.00 0.00 C ATOM 384 C ARG A 22 4.322 -0.532 3.136 1.00 0.00 C ATOM 385 O ARG A 22 3.675 0.187 3.895 1.00 0.00 O ATOM 386 CB ARG A 22 2.910 0.074 1.154 1.00 0.00 C ATOM 387 CG ARG A 22 2.496 1.428 1.723 1.00 0.00 C ATOM 388 CD ARG A 22 2.577 2.487 0.628 1.00 0.00 C ATOM 389 NE ARG A 22 3.865 2.429 -0.064 1.00 0.00 N ATOM 390 CZ ARG A 22 4.288 3.394 -0.893 1.00 0.00 C ATOM 391 NH1 ARG A 22 3.520 4.469 -1.116 1.00 0.00 N ATOM 392 NH2 ARG A 22 5.478 3.283 -1.498 1.00 0.00 N ATOM 0 H ARG A 22 4.088 -1.900 0.349 1.00 0.00 H new ATOM 0 HA ARG A 22 4.975 0.571 1.430 1.00 0.00 H new ATOM 0 HB2 ARG A 22 2.884 0.102 0.065 1.00 0.00 H new ATOM 0 HB3 ARG A 22 2.206 -0.696 1.470 1.00 0.00 H new ATOM 0 HG2 ARG A 22 1.481 1.374 2.117 1.00 0.00 H new ATOM 0 HG3 ARG A 22 3.146 1.699 2.555 1.00 0.00 H new ATOM 0 HD2 ARG A 22 1.769 2.338 -0.088 1.00 0.00 H new ATOM 0 HD3 ARG A 22 2.438 3.477 1.063 1.00 0.00 H new ATOM 0 HE ARG A 22 4.467 1.620 0.091 1.00 0.00 H new ATOM 0 HH11 ARG A 22 2.614 4.553 -0.655 1.00 0.00 H new ATOM 0 HH12 ARG A 22 3.841 5.203 -1.747 1.00 0.00 H new ATOM 0 HH21 ARG A 22 6.062 2.464 -1.328 1.00 0.00 H new ATOM 0 HH22 ARG A 22 5.800 4.017 -2.129 1.00 0.00 H new ATOM 406 N ASN A 23 5.056 -1.562 3.563 1.00 0.00 N ATOM 407 CA ASN A 23 5.142 -1.907 4.968 1.00 0.00 C ATOM 408 C ASN A 23 6.531 -2.441 5.287 1.00 0.00 C ATOM 409 O ASN A 23 6.744 -3.034 6.342 1.00 0.00 O ATOM 410 CB ASN A 23 4.074 -2.945 5.301 1.00 0.00 C ATOM 411 CG ASN A 23 3.319 -2.562 6.565 1.00 0.00 C ATOM 412 OD1 ASN A 23 3.633 -3.049 7.649 1.00 0.00 O ATOM 413 ND2 ASN A 23 2.323 -1.685 6.425 1.00 0.00 N ATOM 0 H ASN A 23 5.598 -2.168 2.947 1.00 0.00 H new ATOM 0 HA ASN A 23 4.970 -1.018 5.575 1.00 0.00 H new ATOM 0 HB2 ASN A 23 3.376 -3.034 4.469 1.00 0.00 H new ATOM 0 HB3 ASN A 23 4.539 -3.922 5.433 1.00 0.00 H new ATOM 0 HD21 ASN A 23 1.784 -1.391 7.240 1.00 0.00 H new ATOM 0 HD22 ASN A 23 2.100 -1.309 5.503 1.00 0.00 H new ATOM 420 N GLN A 24 7.478 -2.229 4.370 1.00 0.00 N ATOM 421 CA GLN A 24 8.839 -2.690 4.558 1.00 0.00 C ATOM 422 C GLN A 24 9.740 -2.089 3.488 1.00 0.00 C ATOM 423 O GLN A 24 10.171 -0.944 3.608 1.00 0.00 O ATOM 424 CB GLN A 24 8.872 -4.214 4.497 1.00 0.00 C ATOM 425 CG GLN A 24 8.414 -4.787 5.836 1.00 0.00 C ATOM 426 CD GLN A 24 9.182 -6.057 6.174 1.00 0.00 C ATOM 427 OE1 GLN A 24 10.130 -6.021 6.955 1.00 0.00 O ATOM 428 NE2 GLN A 24 8.769 -7.181 5.583 1.00 0.00 N ATOM 0 H GLN A 24 7.318 -1.739 3.490 1.00 0.00 H new ATOM 0 HA GLN A 24 9.203 -2.370 5.534 1.00 0.00 H new ATOM 0 HB2 GLN A 24 8.224 -4.571 3.696 1.00 0.00 H new ATOM 0 HB3 GLN A 24 9.881 -4.558 4.268 1.00 0.00 H new ATOM 0 HG2 GLN A 24 8.562 -4.047 6.623 1.00 0.00 H new ATOM 0 HG3 GLN A 24 7.346 -5.002 5.798 1.00 0.00 H new ATOM 0 HE21 GLN A 24 7.976 -7.158 4.942 1.00 0.00 H new ATOM 0 HE22 GLN A 24 9.246 -8.062 5.773 1.00 0.00 H new ATOM 437 N PHE A 25 10.025 -2.864 2.439 1.00 0.00 N ATOM 438 CA PHE A 25 10.870 -2.403 1.357 1.00 0.00 C ATOM 439 C PHE A 25 10.649 -0.915 1.126 1.00 0.00 C ATOM 440 O PHE A 25 11.592 -0.182 0.838 1.00 0.00 O ATOM 441 CB PHE A 25 10.557 -3.200 0.093 1.00 0.00 C ATOM 442 CG PHE A 25 10.851 -2.447 -1.182 1.00 0.00 C ATOM 443 CD1 PHE A 25 10.143 -1.277 -1.483 1.00 0.00 C ATOM 444 CD2 PHE A 25 11.828 -2.920 -2.065 1.00 0.00 C ATOM 445 CE1 PHE A 25 10.413 -0.580 -2.667 1.00 0.00 C ATOM 446 CE2 PHE A 25 12.099 -2.223 -3.249 1.00 0.00 C ATOM 447 CZ PHE A 25 11.391 -1.053 -3.550 1.00 0.00 C ATOM 0 H PHE A 25 9.677 -3.816 2.324 1.00 0.00 H new ATOM 0 HA PHE A 25 11.917 -2.557 1.618 1.00 0.00 H new ATOM 0 HB2 PHE A 25 11.137 -4.123 0.102 1.00 0.00 H new ATOM 0 HB3 PHE A 25 9.505 -3.484 0.103 1.00 0.00 H new ATOM 0 HD1 PHE A 25 9.389 -0.912 -0.802 1.00 0.00 H new ATOM 0 HD2 PHE A 25 12.373 -3.823 -1.833 1.00 0.00 H new ATOM 0 HE1 PHE A 25 9.867 0.322 -2.899 1.00 0.00 H new ATOM 0 HE2 PHE A 25 12.854 -2.588 -3.930 1.00 0.00 H new ATOM 0 HZ PHE A 25 11.599 -0.516 -4.463 1.00 0.00 H new ATOM 457 N TRP A 26 9.397 -0.469 1.251 1.00 0.00 N ATOM 458 CA TRP A 26 9.064 0.928 1.057 1.00 0.00 C ATOM 459 C TRP A 26 9.936 1.798 1.951 1.00 0.00 C ATOM 460 O TRP A 26 10.450 2.825 1.511 1.00 0.00 O ATOM 461 CB TRP A 26 7.585 1.145 1.367 1.00 0.00 C ATOM 462 CG TRP A 26 7.272 1.371 2.811 1.00 0.00 C ATOM 463 CD1 TRP A 26 6.801 0.434 3.663 1.00 0.00 C ATOM 464 CD2 TRP A 26 7.394 2.597 3.595 1.00 0.00 C ATOM 465 NE1 TRP A 26 6.626 0.992 4.912 1.00 0.00 N ATOM 466 CE2 TRP A 26 6.977 2.327 4.926 1.00 0.00 C ATOM 467 CE3 TRP A 26 7.815 3.910 3.317 1.00 0.00 C ATOM 468 CZ2 TRP A 26 6.976 3.303 5.926 1.00 0.00 C ATOM 469 CZ3 TRP A 26 7.819 4.897 4.314 1.00 0.00 C ATOM 470 CH2 TRP A 26 7.401 4.598 5.616 1.00 0.00 C ATOM 0 H TRP A 26 8.602 -1.063 1.486 1.00 0.00 H new ATOM 0 HA TRP A 26 9.250 1.209 0.020 1.00 0.00 H new ATOM 0 HB2 TRP A 26 7.231 2.002 0.795 1.00 0.00 H new ATOM 0 HB3 TRP A 26 7.025 0.277 1.020 1.00 0.00 H new ATOM 0 HD1 TRP A 26 6.593 -0.594 3.405 1.00 0.00 H new ATOM 0 HE1 TRP A 26 6.280 0.482 5.725 1.00 0.00 H new ATOM 0 HE3 TRP A 26 8.141 4.163 2.319 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 6.651 3.060 6.927 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 8.148 5.897 4.075 1.00 0.00 H new ATOM 0 HH2 TRP A 26 7.407 5.364 6.377 1.00 0.00 H new ATOM 481 N VAL A 27 10.102 1.385 3.209 1.00 0.00 N ATOM 482 CA VAL A 27 10.909 2.125 4.158 1.00 0.00 C ATOM 483 C VAL A 27 12.096 2.754 3.443 1.00 0.00 C ATOM 484 O VAL A 27 12.438 3.906 3.698 1.00 0.00 O ATOM 485 CB VAL A 27 11.378 1.188 5.266 1.00 0.00 C ATOM 486 CG1 VAL A 27 10.181 0.434 5.837 1.00 0.00 C ATOM 487 CG2 VAL A 27 12.383 0.190 4.696 1.00 0.00 C ATOM 0 H VAL A 27 9.682 0.536 3.588 1.00 0.00 H new ATOM 0 HA VAL A 27 10.315 2.922 4.604 1.00 0.00 H new ATOM 0 HB VAL A 27 11.851 1.770 6.057 1.00 0.00 H new ATOM 0 HG11 VAL A 27 10.517 -0.236 6.629 1.00 0.00 H new ATOM 0 HG12 VAL A 27 9.463 1.146 6.244 1.00 0.00 H new ATOM 0 HG13 VAL A 27 9.707 -0.148 5.047 1.00 0.00 H new ATOM 0 HG21 VAL A 27 12.719 -0.480 5.487 1.00 0.00 H new ATOM 0 HG22 VAL A 27 11.910 -0.391 3.905 1.00 0.00 H new ATOM 0 HG23 VAL A 27 13.239 0.728 4.289 1.00 0.00 H new ATOM 497 N LYS A 28 12.726 1.992 2.545 1.00 0.00 N ATOM 498 CA LYS A 28 13.870 2.479 1.800 1.00 0.00 C ATOM 499 C LYS A 28 13.419 3.505 0.770 1.00 0.00 C ATOM 500 O LYS A 28 14.101 4.502 0.543 1.00 0.00 O ATOM 501 CB LYS A 28 14.571 1.305 1.122 1.00 0.00 C ATOM 502 CG LYS A 28 15.688 0.791 2.025 1.00 0.00 C ATOM 503 CD LYS A 28 16.765 1.864 2.165 1.00 0.00 C ATOM 504 CE LYS A 28 16.841 2.321 3.618 1.00 0.00 C ATOM 505 NZ LYS A 28 17.778 1.487 4.386 1.00 0.00 N ATOM 0 H LYS A 28 12.456 1.034 2.322 1.00 0.00 H new ATOM 0 HA LYS A 28 14.572 2.962 2.480 1.00 0.00 H new ATOM 0 HB2 LYS A 28 13.856 0.508 0.920 1.00 0.00 H new ATOM 0 HB3 LYS A 28 14.980 1.617 0.161 1.00 0.00 H new ATOM 0 HG2 LYS A 28 15.288 0.533 3.005 1.00 0.00 H new ATOM 0 HG3 LYS A 28 16.118 -0.119 1.607 1.00 0.00 H new ATOM 0 HD2 LYS A 28 17.730 1.470 1.846 1.00 0.00 H new ATOM 0 HD3 LYS A 28 16.536 2.711 1.518 1.00 0.00 H new ATOM 0 HE2 LYS A 28 17.159 3.363 3.659 1.00 0.00 H new ATOM 0 HE3 LYS A 28 15.851 2.272 4.070 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 17.811 1.819 5.371 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 17.459 0.497 4.365 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 18.727 1.554 3.966 1.00 0.00 H new ATOM 519 N VAL A 29 12.264 3.258 0.146 1.00 0.00 N ATOM 520 CA VAL A 29 11.728 4.158 -0.855 1.00 0.00 C ATOM 521 C VAL A 29 11.795 5.591 -0.347 1.00 0.00 C ATOM 522 O VAL A 29 11.674 6.534 -1.126 1.00 0.00 O ATOM 523 CB VAL A 29 10.289 3.764 -1.174 1.00 0.00 C ATOM 524 CG1 VAL A 29 9.359 4.320 -0.099 1.00 0.00 C ATOM 525 CG2 VAL A 29 9.894 4.335 -2.533 1.00 0.00 C ATOM 0 H VAL A 29 11.687 2.436 0.324 1.00 0.00 H new ATOM 0 HA VAL A 29 12.320 4.088 -1.768 1.00 0.00 H new ATOM 0 HB VAL A 29 10.207 2.677 -1.199 1.00 0.00 H new ATOM 0 HG11 VAL A 29 8.331 4.039 -0.326 1.00 0.00 H new ATOM 0 HG12 VAL A 29 9.640 3.912 0.872 1.00 0.00 H new ATOM 0 HG13 VAL A 29 9.441 5.407 -0.074 1.00 0.00 H new ATOM 0 HG21 VAL A 29 8.866 4.054 -2.761 1.00 0.00 H new ATOM 0 HG22 VAL A 29 9.976 5.422 -2.509 1.00 0.00 H new ATOM 0 HG23 VAL A 29 10.558 3.938 -3.301 1.00 0.00 H new ATOM 535 N GLN A 30 11.989 5.754 0.964 1.00 0.00 N ATOM 536 CA GLN A 30 12.070 7.069 1.567 1.00 0.00 C ATOM 537 C GLN A 30 13.527 7.491 1.692 1.00 0.00 C ATOM 538 O GLN A 30 13.870 8.637 1.409 1.00 0.00 O ATOM 539 CB GLN A 30 11.396 7.041 2.936 1.00 0.00 C ATOM 540 CG GLN A 30 12.459 6.918 4.025 1.00 0.00 C ATOM 541 CD GLN A 30 11.816 6.748 5.393 1.00 0.00 C ATOM 542 OE1 GLN A 30 10.621 6.985 5.554 1.00 0.00 O ATOM 543 NE2 GLN A 30 12.614 6.335 6.382 1.00 0.00 N ATOM 0 H GLN A 30 12.092 4.983 1.623 1.00 0.00 H new ATOM 0 HA GLN A 30 11.556 7.795 0.937 1.00 0.00 H new ATOM 0 HB2 GLN A 30 10.812 7.949 3.084 1.00 0.00 H new ATOM 0 HB3 GLN A 30 10.702 6.203 2.994 1.00 0.00 H new ATOM 0 HG2 GLN A 30 13.105 6.066 3.814 1.00 0.00 H new ATOM 0 HG3 GLN A 30 13.092 7.806 4.024 1.00 0.00 H new ATOM 0 HE21 GLN A 30 13.600 6.151 6.198 1.00 0.00 H new ATOM 0 HE22 GLN A 30 12.237 6.204 7.321 1.00 0.00 H new