USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 232 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 12 TYR OH : rot -23:sc= 0.747 USER MOD Set 1.2: A 26 CYS SG : rot 180:sc= 1.1 USER MOD Single : A 7 THR OG1 : rot -43:sc= 0.438 USER MOD Single : A 11 CYS SG : rot 96:sc= 0.287 USER MOD Single : A 13 SER OG : rot 180:sc= 0.143 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 GLN : amide:sc=-0.00665 X(o=-0.0066,f=0.4) USER MOD Single : A 21 SER OG : rot 180:sc= 0.324 USER MOD Single : A 22 LYS NZ :NH3+ -111:sc= 0 (180deg=-0.0889) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 35 ASN : amide:sc= -0.0301 X(o=-0.03,f=-0.23) USER MOD ----------------------------------------------------------------- ATOM 89 N THR A 7 5.199 4.893 -0.948 1.00 0.00 N ATOM 90 CA THR A 7 5.909 3.590 -0.814 1.00 0.00 C ATOM 91 C THR A 7 4.900 2.438 -0.749 1.00 0.00 C ATOM 92 O THR A 7 3.707 2.650 -0.667 1.00 0.00 O ATOM 93 CB THR A 7 6.686 3.699 0.499 1.00 0.00 C ATOM 94 OG1 THR A 7 5.821 4.165 1.524 1.00 0.00 O ATOM 95 CG2 THR A 7 7.847 4.678 0.326 1.00 0.00 C ATOM 0 HA THR A 7 6.564 3.387 -1.661 1.00 0.00 H new ATOM 0 HB THR A 7 7.077 2.719 0.772 1.00 0.00 H new ATOM 0 HG1 THR A 7 5.268 4.897 1.178 1.00 0.00 H new ATOM 0 HG21 THR A 7 8.400 4.755 1.262 1.00 0.00 H new ATOM 0 HG22 THR A 7 8.512 4.319 -0.460 1.00 0.00 H new ATOM 0 HG23 THR A 7 7.458 5.659 0.052 1.00 0.00 H new ATOM 103 N GLY A 8 5.371 1.220 -0.792 1.00 0.00 N ATOM 104 CA GLY A 8 4.440 0.055 -0.738 1.00 0.00 C ATOM 105 C GLY A 8 3.962 -0.169 0.699 1.00 0.00 C ATOM 106 O GLY A 8 2.845 -0.584 0.932 1.00 0.00 O ATOM 0 H GLY A 8 6.360 0.981 -0.862 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.585 0.232 -1.391 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.942 -0.840 -1.106 1.00 0.00 H new ATOM 110 N ALA A 9 4.798 0.100 1.665 1.00 0.00 N ATOM 111 CA ALA A 9 4.385 -0.102 3.084 1.00 0.00 C ATOM 112 C ALA A 9 3.093 0.667 3.374 1.00 0.00 C ATOM 113 O ALA A 9 2.134 0.121 3.883 1.00 0.00 O ATOM 114 CB ALA A 9 5.541 0.455 3.916 1.00 0.00 C ATOM 0 H ALA A 9 5.747 0.450 1.534 1.00 0.00 H new ATOM 0 HA ALA A 9 4.187 -1.149 3.312 1.00 0.00 H new ATOM 0 HB1 ALA A 9 5.313 0.343 4.976 1.00 0.00 H new ATOM 0 HB2 ALA A 9 6.454 -0.091 3.681 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.680 1.511 3.684 1.00 0.00 H new ATOM 120 N GLU A 10 3.062 1.931 3.052 1.00 0.00 N ATOM 121 CA GLU A 10 1.835 2.739 3.306 1.00 0.00 C ATOM 122 C GLU A 10 0.657 2.181 2.503 1.00 0.00 C ATOM 123 O GLU A 10 -0.448 2.070 2.996 1.00 0.00 O ATOM 124 CB GLU A 10 2.184 4.146 2.824 1.00 0.00 C ATOM 125 CG GLU A 10 3.281 4.732 3.713 1.00 0.00 C ATOM 126 CD GLU A 10 2.776 4.823 5.153 1.00 0.00 C ATOM 127 OE1 GLU A 10 2.025 5.741 5.440 1.00 0.00 O ATOM 128 OE2 GLU A 10 3.147 3.973 5.946 1.00 0.00 O ATOM 0 H GLU A 10 3.835 2.440 2.623 1.00 0.00 H new ATOM 0 HA GLU A 10 1.542 2.724 4.356 1.00 0.00 H new ATOM 0 HB2 GLU A 10 2.520 4.114 1.787 1.00 0.00 H new ATOM 0 HB3 GLU A 10 1.299 4.782 2.853 1.00 0.00 H new ATOM 0 HG2 GLU A 10 4.173 4.107 3.668 1.00 0.00 H new ATOM 0 HG3 GLU A 10 3.566 5.721 3.353 1.00 0.00 H new ATOM 135 N CYS A 11 0.886 1.836 1.268 1.00 0.00 N ATOM 136 CA CYS A 11 -0.219 1.292 0.427 1.00 0.00 C ATOM 137 C CYS A 11 -0.678 -0.073 0.958 1.00 0.00 C ATOM 138 O CYS A 11 -1.817 -0.459 0.786 1.00 0.00 O ATOM 139 CB CYS A 11 0.386 1.151 -0.972 1.00 0.00 C ATOM 140 SG CYS A 11 0.620 2.795 -1.695 1.00 0.00 S ATOM 0 H CYS A 11 1.791 1.907 0.803 1.00 0.00 H new ATOM 0 HA CYS A 11 -1.097 1.938 0.431 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.340 0.627 -0.916 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.270 0.553 -1.605 1.00 0.00 H new ATOM 0 HG CYS A 11 1.845 3.184 -1.501 1.00 0.00 H new ATOM 145 N TYR A 12 0.201 -0.803 1.595 1.00 0.00 N ATOM 146 CA TYR A 12 -0.173 -2.150 2.133 1.00 0.00 C ATOM 147 C TYR A 12 -1.349 -2.047 3.110 1.00 0.00 C ATOM 148 O TYR A 12 -2.134 -2.966 3.252 1.00 0.00 O ATOM 149 CB TYR A 12 1.072 -2.634 2.866 1.00 0.00 C ATOM 150 CG TYR A 12 1.431 -4.028 2.412 1.00 0.00 C ATOM 151 CD1 TYR A 12 0.520 -5.081 2.572 1.00 0.00 C ATOM 152 CD2 TYR A 12 2.687 -4.269 1.846 1.00 0.00 C ATOM 153 CE1 TYR A 12 0.869 -6.375 2.162 1.00 0.00 C ATOM 154 CE2 TYR A 12 3.037 -5.561 1.441 1.00 0.00 C ATOM 155 CZ TYR A 12 2.128 -6.615 1.599 1.00 0.00 C ATOM 156 OH TYR A 12 2.478 -7.890 1.202 1.00 0.00 O ATOM 0 H TYR A 12 1.167 -0.524 1.768 1.00 0.00 H new ATOM 0 HA TYR A 12 -0.486 -2.828 1.339 1.00 0.00 H new ATOM 0 HB2 TYR A 12 1.903 -1.955 2.675 1.00 0.00 H new ATOM 0 HB3 TYR A 12 0.896 -2.627 3.942 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -0.449 -4.896 3.011 1.00 0.00 H new ATOM 0 HD2 TYR A 12 3.387 -3.456 1.722 1.00 0.00 H new ATOM 0 HE1 TYR A 12 0.167 -7.187 2.280 1.00 0.00 H new ATOM 0 HE2 TYR A 12 4.008 -5.746 1.006 1.00 0.00 H new ATOM 0 HH TYR A 12 1.937 -8.545 1.691 1.00 0.00 H new ATOM 166 N SER A 13 -1.474 -0.948 3.798 1.00 0.00 N ATOM 167 CA SER A 13 -2.600 -0.808 4.765 1.00 0.00 C ATOM 168 C SER A 13 -3.895 -0.509 4.010 1.00 0.00 C ATOM 169 O SER A 13 -4.943 -1.043 4.317 1.00 0.00 O ATOM 170 CB SER A 13 -2.217 0.366 5.670 1.00 0.00 C ATOM 171 OG SER A 13 -0.841 0.677 5.483 1.00 0.00 O ATOM 0 H SER A 13 -0.850 -0.144 3.734 1.00 0.00 H new ATOM 0 HA SER A 13 -2.766 -1.717 5.342 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.833 1.235 5.437 1.00 0.00 H new ATOM 0 HB3 SER A 13 -2.405 0.112 6.713 1.00 0.00 H new ATOM 0 HG SER A 13 -0.594 1.430 6.060 1.00 0.00 H new ATOM 177 N TRP A 14 -3.827 0.339 3.020 1.00 0.00 N ATOM 178 CA TRP A 14 -5.050 0.674 2.235 1.00 0.00 C ATOM 179 C TRP A 14 -5.660 -0.599 1.646 1.00 0.00 C ATOM 180 O TRP A 14 -6.773 -0.973 1.957 1.00 0.00 O ATOM 181 CB TRP A 14 -4.544 1.587 1.120 1.00 0.00 C ATOM 182 CG TRP A 14 -5.670 2.414 0.594 1.00 0.00 C ATOM 183 CD1 TRP A 14 -6.230 3.463 1.239 1.00 0.00 C ATOM 184 CD2 TRP A 14 -6.383 2.282 -0.671 1.00 0.00 C ATOM 185 NE1 TRP A 14 -7.238 3.987 0.450 1.00 0.00 N ATOM 186 CE2 TRP A 14 -7.371 3.292 -0.737 1.00 0.00 C ATOM 187 CE3 TRP A 14 -6.267 1.394 -1.756 1.00 0.00 C ATOM 188 CZ2 TRP A 14 -8.216 3.417 -1.841 1.00 0.00 C ATOM 189 CZ3 TRP A 14 -7.116 1.516 -2.868 1.00 0.00 C ATOM 190 CH2 TRP A 14 -8.087 2.526 -2.911 1.00 0.00 C ATOM 0 H TRP A 14 -2.976 0.815 2.720 1.00 0.00 H new ATOM 0 HA TRP A 14 -5.824 1.146 2.840 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -3.752 2.233 1.498 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -4.113 0.990 0.316 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -5.938 3.831 2.211 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -7.813 4.788 0.712 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -5.521 0.614 -1.734 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -8.964 4.196 -1.869 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -7.020 0.828 -3.695 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -8.735 2.616 -3.770 1.00 0.00 H new ATOM 201 N CYS A 15 -4.931 -1.270 0.799 1.00 0.00 N ATOM 202 CA CYS A 15 -5.458 -2.529 0.186 1.00 0.00 C ATOM 203 C CYS A 15 -6.138 -3.393 1.256 1.00 0.00 C ATOM 204 O CYS A 15 -7.087 -4.099 0.979 1.00 0.00 O ATOM 205 CB CYS A 15 -4.243 -3.260 -0.420 1.00 0.00 C ATOM 206 SG CYS A 15 -2.764 -2.996 0.602 1.00 0.00 S ATOM 0 H CYS A 15 -3.992 -1.004 0.502 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.205 -2.319 -0.580 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -4.454 -4.327 -0.496 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.062 -2.898 -1.432 1.00 0.00 H new ATOM 211 N ILE A 16 -5.671 -3.338 2.475 1.00 0.00 N ATOM 212 CA ILE A 16 -6.308 -4.155 3.552 1.00 0.00 C ATOM 213 C ILE A 16 -7.462 -3.380 4.196 1.00 0.00 C ATOM 214 O ILE A 16 -8.582 -3.848 4.251 1.00 0.00 O ATOM 215 CB ILE A 16 -5.205 -4.404 4.576 1.00 0.00 C ATOM 216 CG1 ILE A 16 -3.976 -4.981 3.869 1.00 0.00 C ATOM 217 CG2 ILE A 16 -5.708 -5.395 5.628 1.00 0.00 C ATOM 218 CD1 ILE A 16 -4.245 -6.428 3.453 1.00 0.00 C ATOM 0 H ILE A 16 -4.880 -2.766 2.772 1.00 0.00 H new ATOM 0 HA ILE A 16 -6.722 -5.085 3.164 1.00 0.00 H new ATOM 0 HB ILE A 16 -4.934 -3.466 5.061 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -3.735 -4.380 2.992 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -3.112 -4.939 4.532 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -4.923 -5.576 6.362 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -6.584 -4.982 6.128 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -5.976 -6.334 5.144 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -3.366 -6.832 2.951 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -4.464 -7.026 4.338 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -5.097 -6.459 2.774 1.00 0.00 H new ATOM 230 N LYS A 17 -7.197 -2.200 4.687 1.00 0.00 N ATOM 231 CA LYS A 17 -8.278 -1.401 5.332 1.00 0.00 C ATOM 232 C LYS A 17 -9.549 -1.454 4.483 1.00 0.00 C ATOM 233 O LYS A 17 -10.646 -1.551 4.997 1.00 0.00 O ATOM 234 CB LYS A 17 -7.730 0.025 5.392 1.00 0.00 C ATOM 235 CG LYS A 17 -6.750 0.146 6.560 1.00 0.00 C ATOM 236 CD LYS A 17 -7.461 0.774 7.760 1.00 0.00 C ATOM 237 CE LYS A 17 -7.561 -0.254 8.889 1.00 0.00 C ATOM 238 NZ LYS A 17 -8.349 0.423 9.957 1.00 0.00 N ATOM 0 H LYS A 17 -6.279 -1.755 4.670 1.00 0.00 H new ATOM 0 HA LYS A 17 -8.541 -1.778 6.320 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -7.229 0.273 4.456 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -8.548 0.735 5.514 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -6.363 -0.837 6.827 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -5.895 0.757 6.270 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -6.914 1.653 8.101 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -8.457 1.111 7.471 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -8.055 -1.165 8.551 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -6.573 -0.542 9.249 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -8.460 -0.220 10.767 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -7.851 1.283 10.264 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -9.287 0.679 9.587 1.00 0.00 H new ATOM 252 N GLN A 18 -9.412 -1.399 3.190 1.00 0.00 N ATOM 253 CA GLN A 18 -10.603 -1.452 2.309 1.00 0.00 C ATOM 254 C GLN A 18 -11.465 -2.672 2.648 1.00 0.00 C ATOM 255 O GLN A 18 -12.663 -2.672 2.447 1.00 0.00 O ATOM 256 CB GLN A 18 -10.011 -1.577 0.916 1.00 0.00 C ATOM 257 CG GLN A 18 -10.991 -1.011 -0.097 1.00 0.00 C ATOM 258 CD GLN A 18 -10.489 0.346 -0.591 1.00 0.00 C ATOM 259 OE1 GLN A 18 -10.461 0.602 -1.779 1.00 0.00 O ATOM 260 NE2 GLN A 18 -10.089 1.234 0.277 1.00 0.00 N ATOM 0 H GLN A 18 -8.519 -1.319 2.704 1.00 0.00 H new ATOM 0 HA GLN A 18 -11.253 -0.583 2.414 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -9.063 -1.041 0.861 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -9.800 -2.622 0.690 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -11.100 -1.698 -0.936 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -11.977 -0.903 0.356 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -10.112 1.019 1.274 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -9.753 2.143 -0.041 1.00 0.00 H new ATOM 269 N ASP A 19 -10.858 -3.709 3.165 1.00 0.00 N ATOM 270 CA ASP A 19 -11.625 -4.941 3.532 1.00 0.00 C ATOM 271 C ASP A 19 -12.016 -5.740 2.281 1.00 0.00 C ATOM 272 O ASP A 19 -13.151 -6.145 2.125 1.00 0.00 O ATOM 273 CB ASP A 19 -12.876 -4.446 4.266 1.00 0.00 C ATOM 274 CG ASP A 19 -13.047 -5.223 5.572 1.00 0.00 C ATOM 275 OD1 ASP A 19 -12.350 -6.208 5.748 1.00 0.00 O ATOM 276 OD2 ASP A 19 -13.872 -4.819 6.376 1.00 0.00 O ATOM 0 H ASP A 19 -9.856 -3.757 3.351 1.00 0.00 H new ATOM 0 HA ASP A 19 -11.028 -5.609 4.153 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -12.789 -3.380 4.474 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -13.755 -4.577 3.635 1.00 0.00 H new ATOM 281 N LEU A 20 -11.083 -5.986 1.399 1.00 0.00 N ATOM 282 CA LEU A 20 -11.408 -6.778 0.171 1.00 0.00 C ATOM 283 C LEU A 20 -10.952 -8.226 0.357 1.00 0.00 C ATOM 284 O LEU A 20 -11.718 -9.156 0.204 1.00 0.00 O ATOM 285 CB LEU A 20 -10.624 -6.127 -0.976 1.00 0.00 C ATOM 286 CG LEU A 20 -10.604 -4.608 -0.815 1.00 0.00 C ATOM 287 CD1 LEU A 20 -10.164 -3.966 -2.132 1.00 0.00 C ATOM 288 CD2 LEU A 20 -12.007 -4.112 -0.450 1.00 0.00 C ATOM 0 H LEU A 20 -10.114 -5.676 1.473 1.00 0.00 H new ATOM 0 HA LEU A 20 -12.479 -6.785 -0.032 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -9.604 -6.511 -0.991 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -11.078 -6.392 -1.931 1.00 0.00 H new ATOM 0 HG LEU A 20 -9.907 -4.335 -0.023 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -10.149 -2.882 -2.021 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -9.166 -4.318 -2.393 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -10.863 -4.240 -2.922 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -11.991 -3.028 -0.335 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -12.706 -4.383 -1.241 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -12.323 -4.571 0.487 1.00 0.00 H new ATOM 300 N SER A 21 -9.703 -8.419 0.683 1.00 0.00 N ATOM 301 CA SER A 21 -9.183 -9.801 0.881 1.00 0.00 C ATOM 302 C SER A 21 -7.699 -9.750 1.255 1.00 0.00 C ATOM 303 O SER A 21 -6.958 -8.911 0.780 1.00 0.00 O ATOM 304 CB SER A 21 -9.372 -10.494 -0.469 1.00 0.00 C ATOM 305 OG SER A 21 -8.183 -11.195 -0.812 1.00 0.00 O ATOM 0 H SER A 21 -9.018 -7.676 0.821 1.00 0.00 H new ATOM 0 HA SER A 21 -9.699 -10.329 1.683 1.00 0.00 H new ATOM 0 HB2 SER A 21 -10.213 -11.185 -0.420 1.00 0.00 H new ATOM 0 HB3 SER A 21 -9.608 -9.758 -1.238 1.00 0.00 H new ATOM 0 HG SER A 21 -8.304 -11.641 -1.676 1.00 0.00 H new ATOM 311 N LYS A 22 -7.258 -10.639 2.104 1.00 0.00 N ATOM 312 CA LYS A 22 -5.823 -10.638 2.508 1.00 0.00 C ATOM 313 C LYS A 22 -4.923 -10.584 1.271 1.00 0.00 C ATOM 314 O LYS A 22 -4.131 -9.678 1.109 1.00 0.00 O ATOM 315 CB LYS A 22 -5.624 -11.949 3.265 1.00 0.00 C ATOM 316 CG LYS A 22 -6.552 -11.974 4.480 1.00 0.00 C ATOM 317 CD LYS A 22 -5.877 -12.734 5.622 1.00 0.00 C ATOM 318 CE LYS A 22 -5.737 -14.208 5.238 1.00 0.00 C ATOM 319 NZ LYS A 22 -7.060 -14.813 5.554 1.00 0.00 N ATOM 0 H LYS A 22 -7.830 -11.366 2.535 1.00 0.00 H new ATOM 0 HA LYS A 22 -5.567 -9.773 3.120 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -5.837 -12.796 2.612 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -4.586 -12.045 3.583 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -6.785 -10.957 4.794 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -7.497 -12.451 4.220 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -4.896 -12.306 5.829 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -6.465 -12.639 6.535 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -5.494 -14.320 4.181 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -4.938 -14.689 5.802 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -6.962 -15.459 6.363 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -7.738 -14.061 5.792 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -7.406 -15.342 4.728 1.00 0.00 H new ATOM 333 N ASP A 23 -5.039 -11.544 0.394 1.00 0.00 N ATOM 334 CA ASP A 23 -4.190 -11.534 -0.830 1.00 0.00 C ATOM 335 C ASP A 23 -4.470 -10.263 -1.631 1.00 0.00 C ATOM 336 O ASP A 23 -3.609 -9.741 -2.311 1.00 0.00 O ATOM 337 CB ASP A 23 -4.611 -12.772 -1.624 1.00 0.00 C ATOM 338 CG ASP A 23 -3.768 -13.974 -1.189 1.00 0.00 C ATOM 339 OD1 ASP A 23 -2.982 -13.820 -0.270 1.00 0.00 O ATOM 340 OD2 ASP A 23 -3.921 -15.028 -1.786 1.00 0.00 O ATOM 0 H ASP A 23 -5.682 -12.332 0.472 1.00 0.00 H new ATOM 0 HA ASP A 23 -3.125 -11.550 -0.601 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -5.669 -12.979 -1.460 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -4.483 -12.593 -2.691 1.00 0.00 H new ATOM 345 N TRP A 24 -5.671 -9.758 -1.544 1.00 0.00 N ATOM 346 CA TRP A 24 -6.013 -8.515 -2.290 1.00 0.00 C ATOM 347 C TRP A 24 -4.882 -7.501 -2.146 1.00 0.00 C ATOM 348 O TRP A 24 -4.499 -6.842 -3.092 1.00 0.00 O ATOM 349 CB TRP A 24 -7.283 -7.979 -1.622 1.00 0.00 C ATOM 350 CG TRP A 24 -8.090 -7.218 -2.623 1.00 0.00 C ATOM 351 CD1 TRP A 24 -9.312 -7.585 -3.069 1.00 0.00 C ATOM 352 CD2 TRP A 24 -7.765 -5.969 -3.307 1.00 0.00 C ATOM 353 NE1 TRP A 24 -9.751 -6.654 -3.994 1.00 0.00 N ATOM 354 CE2 TRP A 24 -8.834 -5.640 -4.172 1.00 0.00 C ATOM 355 CE3 TRP A 24 -6.658 -5.102 -3.263 1.00 0.00 C ATOM 356 CZ2 TRP A 24 -8.805 -4.496 -4.969 1.00 0.00 C ATOM 357 CZ3 TRP A 24 -6.626 -3.948 -4.064 1.00 0.00 C ATOM 358 CH2 TRP A 24 -7.698 -3.647 -4.915 1.00 0.00 C ATOM 0 H TRP A 24 -6.430 -10.153 -0.988 1.00 0.00 H new ATOM 0 HA TRP A 24 -6.159 -8.701 -3.354 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -7.870 -8.804 -1.218 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -7.021 -7.333 -0.784 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -9.857 -8.463 -2.754 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -10.644 -6.711 -4.484 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -5.828 -5.325 -2.609 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -9.633 -4.268 -5.624 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -5.771 -3.290 -4.024 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -7.668 -2.759 -5.529 1.00 0.00 H new ATOM 369 N CYS A 25 -4.351 -7.363 -0.964 1.00 0.00 N ATOM 370 CA CYS A 25 -3.258 -6.376 -0.753 1.00 0.00 C ATOM 371 C CYS A 25 -1.880 -6.997 -0.996 1.00 0.00 C ATOM 372 O CYS A 25 -1.080 -6.480 -1.749 1.00 0.00 O ATOM 373 CB CYS A 25 -3.378 -5.972 0.710 1.00 0.00 C ATOM 374 SG CYS A 25 -2.049 -4.820 1.099 1.00 0.00 S ATOM 0 H CYS A 25 -4.627 -7.891 -0.136 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.348 -5.537 -1.443 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -4.347 -5.509 0.896 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.317 -6.851 1.351 1.00 0.00 H new ATOM 379 N CYS A 26 -1.584 -8.083 -0.340 1.00 0.00 N ATOM 380 CA CYS A 26 -0.243 -8.711 -0.512 1.00 0.00 C ATOM 381 C CYS A 26 0.161 -8.742 -1.990 1.00 0.00 C ATOM 382 O CYS A 26 1.239 -8.314 -2.351 1.00 0.00 O ATOM 383 CB CYS A 26 -0.397 -10.129 0.038 1.00 0.00 C ATOM 384 SG CYS A 26 0.739 -10.359 1.429 1.00 0.00 S ATOM 0 H CYS A 26 -2.210 -8.563 0.307 1.00 0.00 H new ATOM 0 HA CYS A 26 0.537 -8.153 0.006 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -1.424 -10.296 0.361 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -0.186 -10.859 -0.743 1.00 0.00 H new ATOM 0 HG CYS A 26 0.609 -11.563 1.901 1.00 0.00 H new ATOM 389 N ASP A 27 -0.683 -9.243 -2.848 1.00 0.00 N ATOM 390 CA ASP A 27 -0.320 -9.295 -4.294 1.00 0.00 C ATOM 391 C ASP A 27 -0.479 -7.915 -4.943 1.00 0.00 C ATOM 392 O ASP A 27 0.062 -7.652 -5.999 1.00 0.00 O ATOM 393 CB ASP A 27 -1.298 -10.291 -4.917 1.00 0.00 C ATOM 394 CG ASP A 27 -1.138 -11.657 -4.248 1.00 0.00 C ATOM 395 OD1 ASP A 27 -0.012 -12.118 -4.152 1.00 0.00 O ATOM 396 OD2 ASP A 27 -2.143 -12.220 -3.846 1.00 0.00 O ATOM 0 H ASP A 27 -1.603 -9.617 -2.614 1.00 0.00 H new ATOM 0 HA ASP A 27 0.718 -9.593 -4.440 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -2.321 -9.934 -4.797 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -1.113 -10.376 -5.988 1.00 0.00 H new ATOM 401 N PHE A 28 -1.221 -7.034 -4.329 1.00 0.00 N ATOM 402 CA PHE A 28 -1.415 -5.682 -4.931 1.00 0.00 C ATOM 403 C PHE A 28 -0.105 -4.885 -4.925 1.00 0.00 C ATOM 404 O PHE A 28 0.434 -4.558 -5.964 1.00 0.00 O ATOM 405 CB PHE A 28 -2.446 -4.993 -4.040 1.00 0.00 C ATOM 406 CG PHE A 28 -2.492 -3.527 -4.387 1.00 0.00 C ATOM 407 CD1 PHE A 28 -2.801 -3.126 -5.692 1.00 0.00 C ATOM 408 CD2 PHE A 28 -2.214 -2.568 -3.407 1.00 0.00 C ATOM 409 CE1 PHE A 28 -2.837 -1.765 -6.017 1.00 0.00 C ATOM 410 CE2 PHE A 28 -2.247 -1.209 -3.730 1.00 0.00 C ATOM 411 CZ PHE A 28 -2.559 -0.806 -5.035 1.00 0.00 C ATOM 0 H PHE A 28 -1.699 -7.189 -3.442 1.00 0.00 H new ATOM 0 HA PHE A 28 -1.739 -5.750 -5.969 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -3.428 -5.445 -4.182 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -2.184 -5.123 -2.990 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -3.012 -3.867 -6.449 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -1.974 -2.878 -2.401 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -3.079 -1.455 -7.023 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -2.032 -0.469 -2.973 1.00 0.00 H new ATOM 0 HZ PHE A 28 -2.585 0.245 -5.284 1.00 0.00 H new ATOM 421 N VAL A 29 0.405 -4.559 -3.767 1.00 0.00 N ATOM 422 CA VAL A 29 1.677 -3.769 -3.722 1.00 0.00 C ATOM 423 C VAL A 29 2.803 -4.557 -4.402 1.00 0.00 C ATOM 424 O VAL A 29 3.494 -4.051 -5.263 1.00 0.00 O ATOM 425 CB VAL A 29 1.997 -3.485 -2.228 1.00 0.00 C ATOM 426 CG1 VAL A 29 1.427 -4.571 -1.308 1.00 0.00 C ATOM 427 CG2 VAL A 29 3.516 -3.414 -2.023 1.00 0.00 C ATOM 0 H VAL A 29 0.005 -4.800 -2.860 1.00 0.00 H new ATOM 0 HA VAL A 29 1.577 -2.825 -4.258 1.00 0.00 H new ATOM 0 HB VAL A 29 1.532 -2.533 -1.971 1.00 0.00 H new ATOM 0 HG11 VAL A 29 1.672 -4.336 -0.272 1.00 0.00 H new ATOM 0 HG12 VAL A 29 0.344 -4.614 -1.424 1.00 0.00 H new ATOM 0 HG13 VAL A 29 1.859 -5.536 -1.573 1.00 0.00 H new ATOM 0 HG21 VAL A 29 3.733 -3.215 -0.973 1.00 0.00 H new ATOM 0 HG22 VAL A 29 3.967 -4.363 -2.313 1.00 0.00 H new ATOM 0 HG23 VAL A 29 3.929 -2.614 -2.637 1.00 0.00 H new ATOM 437 N LYS A 30 2.992 -5.791 -4.034 1.00 0.00 N ATOM 438 CA LYS A 30 4.073 -6.586 -4.680 1.00 0.00 C ATOM 439 C LYS A 30 4.030 -6.393 -6.200 1.00 0.00 C ATOM 440 O LYS A 30 5.026 -6.528 -6.881 1.00 0.00 O ATOM 441 CB LYS A 30 3.766 -8.039 -4.313 1.00 0.00 C ATOM 442 CG LYS A 30 4.904 -8.942 -4.797 1.00 0.00 C ATOM 443 CD LYS A 30 5.599 -9.579 -3.591 1.00 0.00 C ATOM 444 CE LYS A 30 4.808 -10.806 -3.132 1.00 0.00 C ATOM 445 NZ LYS A 30 5.199 -11.001 -1.709 1.00 0.00 N ATOM 0 H LYS A 30 2.452 -6.281 -3.321 1.00 0.00 H new ATOM 0 HA LYS A 30 5.067 -6.284 -4.349 1.00 0.00 H new ATOM 0 HB2 LYS A 30 3.646 -8.135 -3.234 1.00 0.00 H new ATOM 0 HB3 LYS A 30 2.825 -8.348 -4.767 1.00 0.00 H new ATOM 0 HG2 LYS A 30 4.512 -9.717 -5.456 1.00 0.00 H new ATOM 0 HG3 LYS A 30 5.621 -8.362 -5.378 1.00 0.00 H new ATOM 0 HD2 LYS A 30 6.616 -9.868 -3.855 1.00 0.00 H new ATOM 0 HD3 LYS A 30 5.674 -8.857 -2.778 1.00 0.00 H new ATOM 0 HE2 LYS A 30 3.735 -10.643 -3.228 1.00 0.00 H new ATOM 0 HE3 LYS A 30 5.053 -11.682 -3.733 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 4.698 -11.826 -1.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 6.225 -11.160 -1.650 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 4.948 -10.154 -1.161 1.00 0.00 H new ATOM 459 N ASP A 31 2.876 -6.087 -6.738 1.00 0.00 N ATOM 460 CA ASP A 31 2.762 -5.899 -8.215 1.00 0.00 C ATOM 461 C ASP A 31 3.205 -4.492 -8.639 1.00 0.00 C ATOM 462 O ASP A 31 3.609 -4.281 -9.766 1.00 0.00 O ATOM 463 CB ASP A 31 1.279 -6.102 -8.525 1.00 0.00 C ATOM 464 CG ASP A 31 0.977 -7.599 -8.626 1.00 0.00 C ATOM 465 OD1 ASP A 31 1.903 -8.356 -8.863 1.00 0.00 O ATOM 466 OD2 ASP A 31 -0.177 -7.960 -8.465 1.00 0.00 O ATOM 0 H ASP A 31 2.008 -5.959 -6.217 1.00 0.00 H new ATOM 0 HA ASP A 31 3.403 -6.596 -8.755 1.00 0.00 H new ATOM 0 HB2 ASP A 31 0.668 -5.649 -7.744 1.00 0.00 H new ATOM 0 HB3 ASP A 31 1.021 -5.605 -9.460 1.00 0.00 H new ATOM 471 N ILE A 32 3.121 -3.523 -7.766 1.00 0.00 N ATOM 472 CA ILE A 32 3.530 -2.141 -8.164 1.00 0.00 C ATOM 473 C ILE A 32 5.041 -1.945 -7.991 1.00 0.00 C ATOM 474 O ILE A 32 5.505 -0.876 -7.645 1.00 0.00 O ATOM 475 CB ILE A 32 2.732 -1.198 -7.251 1.00 0.00 C ATOM 476 CG1 ILE A 32 3.341 -1.155 -5.845 1.00 0.00 C ATOM 477 CG2 ILE A 32 1.288 -1.694 -7.152 1.00 0.00 C ATOM 478 CD1 ILE A 32 2.853 0.104 -5.127 1.00 0.00 C ATOM 0 H ILE A 32 2.791 -3.624 -6.806 1.00 0.00 H new ATOM 0 HA ILE A 32 3.322 -1.944 -9.216 1.00 0.00 H new ATOM 0 HB ILE A 32 2.762 -0.196 -7.678 1.00 0.00 H new ATOM 0 HG12 ILE A 32 3.053 -2.044 -5.283 1.00 0.00 H new ATOM 0 HG13 ILE A 32 4.429 -1.155 -5.906 1.00 0.00 H new ATOM 0 HG21 ILE A 32 0.718 -1.028 -6.505 1.00 0.00 H new ATOM 0 HG22 ILE A 32 0.839 -1.707 -8.145 1.00 0.00 H new ATOM 0 HG23 ILE A 32 1.277 -2.701 -6.735 1.00 0.00 H new ATOM 0 HD11 ILE A 32 3.282 0.141 -4.126 1.00 0.00 H new ATOM 0 HD12 ILE A 32 3.163 0.986 -5.688 1.00 0.00 H new ATOM 0 HD13 ILE A 32 1.766 0.083 -5.055 1.00 0.00 H new ATOM 490 N ARG A 33 5.814 -2.966 -8.254 1.00 0.00 N ATOM 491 CA ARG A 33 7.297 -2.844 -8.124 1.00 0.00 C ATOM 492 C ARG A 33 7.669 -2.020 -6.888 1.00 0.00 C ATOM 493 O ARG A 33 7.991 -0.853 -6.985 1.00 0.00 O ATOM 494 CB ARG A 33 7.747 -2.129 -9.399 1.00 0.00 C ATOM 495 CG ARG A 33 9.201 -2.491 -9.702 1.00 0.00 C ATOM 496 CD ARG A 33 9.352 -2.807 -11.191 1.00 0.00 C ATOM 497 NE ARG A 33 9.054 -1.524 -11.887 1.00 0.00 N ATOM 498 CZ ARG A 33 9.946 -0.570 -11.914 1.00 0.00 C ATOM 499 NH1 ARG A 33 11.107 -0.744 -11.342 1.00 0.00 N ATOM 500 NH2 ARG A 33 9.677 0.559 -12.515 1.00 0.00 N ATOM 0 H ARG A 33 5.481 -3.882 -8.554 1.00 0.00 H new ATOM 0 HA ARG A 33 7.776 -3.816 -8.005 1.00 0.00 H new ATOM 0 HB2 ARG A 33 7.108 -2.416 -10.234 1.00 0.00 H new ATOM 0 HB3 ARG A 33 7.648 -1.050 -9.278 1.00 0.00 H new ATOM 0 HG2 ARG A 33 9.857 -1.665 -9.427 1.00 0.00 H new ATOM 0 HG3 ARG A 33 9.504 -3.351 -9.105 1.00 0.00 H new ATOM 0 HD2 ARG A 33 10.359 -3.157 -11.421 1.00 0.00 H new ATOM 0 HD3 ARG A 33 8.663 -3.593 -11.500 1.00 0.00 H new ATOM 0 HE ARG A 33 8.152 -1.390 -12.343 1.00 0.00 H new ATOM 0 HH11 ARG A 33 11.318 -1.625 -10.874 1.00 0.00 H new ATOM 0 HH12 ARG A 33 11.803 0.001 -11.364 1.00 0.00 H new ATOM 0 HH21 ARG A 33 8.771 0.695 -12.963 1.00 0.00 H new ATOM 0 HH22 ARG A 33 10.373 1.304 -12.536 1.00 0.00 H new ATOM 514 N MET A 34 7.632 -2.619 -5.728 1.00 0.00 N ATOM 515 CA MET A 34 7.988 -1.866 -4.489 1.00 0.00 C ATOM 516 C MET A 34 8.618 -2.810 -3.459 1.00 0.00 C ATOM 517 O MET A 34 8.955 -3.937 -3.760 1.00 0.00 O ATOM 518 CB MET A 34 6.665 -1.309 -3.964 1.00 0.00 C ATOM 519 CG MET A 34 6.361 0.023 -4.652 1.00 0.00 C ATOM 520 SD MET A 34 7.465 1.304 -4.008 1.00 0.00 S ATOM 521 CE MET A 34 6.861 2.659 -5.043 1.00 0.00 C ATOM 0 H MET A 34 7.371 -3.595 -5.584 1.00 0.00 H new ATOM 0 HA MET A 34 8.713 -1.075 -4.683 1.00 0.00 H new ATOM 0 HB2 MET A 34 5.860 -2.019 -4.152 1.00 0.00 H new ATOM 0 HB3 MET A 34 6.721 -1.168 -2.885 1.00 0.00 H new ATOM 0 HG2 MET A 34 6.491 -0.075 -5.730 1.00 0.00 H new ATOM 0 HG3 MET A 34 5.322 0.304 -4.480 1.00 0.00 H new ATOM 0 HE1 MET A 34 7.414 3.569 -4.810 1.00 0.00 H new ATOM 0 HE2 MET A 34 7.005 2.406 -6.094 1.00 0.00 H new ATOM 0 HE3 MET A 34 5.800 2.819 -4.850 1.00 0.00 H new ATOM 531 N ASN A 35 8.780 -2.353 -2.246 1.00 0.00 N ATOM 532 CA ASN A 35 9.387 -3.219 -1.193 1.00 0.00 C ATOM 533 C ASN A 35 8.305 -3.702 -0.221 1.00 0.00 C ATOM 534 O ASN A 35 8.013 -3.044 0.758 1.00 0.00 O ATOM 535 CB ASN A 35 10.386 -2.316 -0.469 1.00 0.00 C ATOM 536 CG ASN A 35 11.771 -2.963 -0.487 1.00 0.00 C ATOM 537 OD1 ASN A 35 11.906 -4.147 -0.251 1.00 0.00 O ATOM 538 ND2 ASN A 35 12.816 -2.231 -0.759 1.00 0.00 N ATOM 0 H ASN A 35 8.518 -1.416 -1.938 1.00 0.00 H new ATOM 0 HA ASN A 35 9.863 -4.106 -1.610 1.00 0.00 H new ATOM 0 HB2 ASN A 35 10.424 -1.339 -0.951 1.00 0.00 H new ATOM 0 HB3 ASN A 35 10.064 -2.152 0.559 1.00 0.00 H new ATOM 0 HD21 ASN A 35 13.745 -2.653 -0.773 1.00 0.00 H new ATOM 0 HD22 ASN A 35 12.705 -1.237 -0.957 1.00 0.00 H new ATOM 545 N PRO A 36 7.741 -4.837 -0.529 1.00 0.00 N ATOM 546 CA PRO A 36 6.675 -5.412 0.325 1.00 0.00 C ATOM 547 C PRO A 36 7.258 -5.992 1.614 1.00 0.00 C ATOM 548 O PRO A 36 8.043 -6.918 1.576 1.00 0.00 O ATOM 549 CB PRO A 36 6.091 -6.527 -0.529 1.00 0.00 C ATOM 550 CG PRO A 36 7.187 -6.912 -1.471 1.00 0.00 C ATOM 551 CD PRO A 36 8.039 -5.687 -1.687 1.00 0.00 C ATOM 0 HA PRO A 36 5.939 -4.668 0.628 1.00 0.00 H new ATOM 0 HB2 PRO A 36 5.783 -7.374 0.085 1.00 0.00 H new ATOM 0 HB3 PRO A 36 5.208 -6.188 -1.070 1.00 0.00 H new ATOM 0 HG2 PRO A 36 7.782 -7.726 -1.057 1.00 0.00 H new ATOM 0 HG3 PRO A 36 6.775 -7.266 -2.416 1.00 0.00 H new ATOM 0 HD2 PRO A 36 9.098 -5.941 -1.734 1.00 0.00 H new ATOM 0 HD3 PRO A 36 7.790 -5.188 -2.623 1.00 0.00 H new ATOM 559 N PRO A 37 6.844 -5.436 2.716 1.00 0.00 N ATOM 560 CA PRO A 37 7.320 -5.920 4.024 1.00 0.00 C ATOM 561 C PRO A 37 6.504 -7.140 4.464 1.00 0.00 C ATOM 562 O PRO A 37 5.390 -7.343 4.022 1.00 0.00 O ATOM 563 CB PRO A 37 7.068 -4.739 4.954 1.00 0.00 C ATOM 564 CG PRO A 37 5.955 -3.958 4.317 1.00 0.00 C ATOM 565 CD PRO A 37 5.910 -4.316 2.849 1.00 0.00 C ATOM 0 HA PRO A 37 8.364 -6.234 4.014 1.00 0.00 H new ATOM 0 HB2 PRO A 37 6.789 -5.078 5.952 1.00 0.00 H new ATOM 0 HB3 PRO A 37 7.964 -4.128 5.064 1.00 0.00 H new ATOM 0 HG2 PRO A 37 5.004 -4.192 4.795 1.00 0.00 H new ATOM 0 HG3 PRO A 37 6.120 -2.888 4.443 1.00 0.00 H new ATOM 0 HD2 PRO A 37 4.904 -4.599 2.540 1.00 0.00 H new ATOM 0 HD3 PRO A 37 6.209 -3.473 2.226 1.00 0.00 H new