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 Single : A 7 THR OG1 : rot -23:sc= 0.657 USER MOD Single : A 11 CYS SG : rot 180:sc= 0 USER MOD Single : A 12 TYR OH : rot 180:sc= -0.038 USER MOD Single : A 13 SER OG : rot 180:sc= 0.133 USER MOD Single : A 17 LYS NZ :NH3+ -118:sc= -0.0719 (180deg=-0.746) USER MOD Single : A 18 GLN : amide:sc= -1.14 K(o=-1.1,f=-2.1!) USER MOD Single : A 21 SER OG : rot 180:sc= 0.105 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 CYS SG : rot 101:sc= 1.05 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 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 89 N THR A 7 7.620 2.157 0.730 1.00 0.00 N ATOM 90 CA THR A 7 7.613 0.730 0.290 1.00 0.00 C ATOM 91 C THR A 7 6.174 0.247 0.078 1.00 0.00 C ATOM 92 O THR A 7 5.307 1.007 -0.300 1.00 0.00 O ATOM 93 CB THR A 7 8.277 -0.028 1.443 1.00 0.00 C ATOM 94 OG1 THR A 7 7.619 0.295 2.659 1.00 0.00 O ATOM 95 CG2 THR A 7 9.750 0.369 1.536 1.00 0.00 C ATOM 0 HA THR A 7 8.134 0.579 -0.656 1.00 0.00 H new ATOM 0 HB THR A 7 8.204 -1.101 1.264 1.00 0.00 H new ATOM 0 HG1 THR A 7 7.167 1.160 2.567 1.00 0.00 H new ATOM 0 HG21 THR A 7 10.221 -0.171 2.357 1.00 0.00 H new ATOM 0 HG22 THR A 7 10.253 0.120 0.602 1.00 0.00 H new ATOM 0 HG23 THR A 7 9.827 1.441 1.716 1.00 0.00 H new ATOM 103 N GLY A 8 5.909 -1.009 0.318 1.00 0.00 N ATOM 104 CA GLY A 8 4.525 -1.522 0.134 1.00 0.00 C ATOM 105 C GLY A 8 3.656 -1.024 1.287 1.00 0.00 C ATOM 106 O GLY A 8 2.531 -0.606 1.096 1.00 0.00 O ATOM 0 H GLY A 8 6.591 -1.699 0.633 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.120 -1.180 -0.818 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.527 -2.612 0.107 1.00 0.00 H new ATOM 110 N ALA A 9 4.173 -1.054 2.487 1.00 0.00 N ATOM 111 CA ALA A 9 3.380 -0.570 3.650 1.00 0.00 C ATOM 112 C ALA A 9 2.770 0.793 3.323 1.00 0.00 C ATOM 113 O ALA A 9 1.734 1.165 3.838 1.00 0.00 O ATOM 114 CB ALA A 9 4.387 -0.447 4.794 1.00 0.00 C ATOM 0 H ALA A 9 5.109 -1.393 2.710 1.00 0.00 H new ATOM 0 HA ALA A 9 2.559 -1.240 3.906 1.00 0.00 H new ATOM 0 HB1 ALA A 9 3.878 -0.094 5.691 1.00 0.00 H new ATOM 0 HB2 ALA A 9 4.835 -1.421 4.991 1.00 0.00 H new ATOM 0 HB3 ALA A 9 5.167 0.262 4.517 1.00 0.00 H new ATOM 120 N GLU A 10 3.406 1.538 2.461 1.00 0.00 N ATOM 121 CA GLU A 10 2.867 2.878 2.088 1.00 0.00 C ATOM 122 C GLU A 10 1.485 2.725 1.447 1.00 0.00 C ATOM 123 O GLU A 10 0.514 3.308 1.889 1.00 0.00 O ATOM 124 CB GLU A 10 3.862 3.437 1.064 1.00 0.00 C ATOM 125 CG GLU A 10 4.971 4.251 1.751 1.00 0.00 C ATOM 126 CD GLU A 10 5.272 3.684 3.143 1.00 0.00 C ATOM 127 OE1 GLU A 10 5.755 2.566 3.212 1.00 0.00 O ATOM 128 OE2 GLU A 10 5.013 4.377 4.112 1.00 0.00 O ATOM 0 H GLU A 10 4.277 1.277 1.998 1.00 0.00 H new ATOM 0 HA GLU A 10 2.756 3.533 2.952 1.00 0.00 H new ATOM 0 HB2 GLU A 10 4.306 2.617 0.500 1.00 0.00 H new ATOM 0 HB3 GLU A 10 3.335 4.068 0.348 1.00 0.00 H new ATOM 0 HG2 GLU A 10 5.874 4.232 1.141 1.00 0.00 H new ATOM 0 HG3 GLU A 10 4.665 5.294 1.835 1.00 0.00 H new ATOM 135 N CYS A 11 1.396 1.949 0.401 1.00 0.00 N ATOM 136 CA CYS A 11 0.084 1.757 -0.284 1.00 0.00 C ATOM 137 C CYS A 11 -0.638 0.526 0.273 1.00 0.00 C ATOM 138 O CYS A 11 -1.810 0.322 0.032 1.00 0.00 O ATOM 139 CB CYS A 11 0.436 1.541 -1.756 1.00 0.00 C ATOM 140 SG CYS A 11 0.337 3.115 -2.641 1.00 0.00 S ATOM 0 H CYS A 11 2.177 1.438 -0.010 1.00 0.00 H new ATOM 0 HA CYS A 11 -0.581 2.608 -0.138 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.440 1.126 -1.843 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.247 0.818 -2.201 1.00 0.00 H new ATOM 0 HG CYS A 11 0.639 2.929 -3.892 1.00 0.00 H new ATOM 145 N TYR A 12 0.054 -0.298 1.008 1.00 0.00 N ATOM 146 CA TYR A 12 -0.594 -1.518 1.568 1.00 0.00 C ATOM 147 C TYR A 12 -1.813 -1.134 2.414 1.00 0.00 C ATOM 148 O TYR A 12 -2.921 -1.560 2.156 1.00 0.00 O ATOM 149 CB TYR A 12 0.487 -2.177 2.428 1.00 0.00 C ATOM 150 CG TYR A 12 -0.144 -3.113 3.438 1.00 0.00 C ATOM 151 CD1 TYR A 12 -0.593 -4.379 3.041 1.00 0.00 C ATOM 152 CD2 TYR A 12 -0.275 -2.713 4.774 1.00 0.00 C ATOM 153 CE1 TYR A 12 -1.170 -5.244 3.977 1.00 0.00 C ATOM 154 CE2 TYR A 12 -0.854 -3.578 5.710 1.00 0.00 C ATOM 155 CZ TYR A 12 -1.301 -4.844 5.312 1.00 0.00 C ATOM 156 OH TYR A 12 -1.869 -5.697 6.235 1.00 0.00 O ATOM 0 H TYR A 12 1.039 -0.181 1.246 1.00 0.00 H new ATOM 0 HA TYR A 12 -0.958 -2.190 0.791 1.00 0.00 H new ATOM 0 HB2 TYR A 12 1.180 -2.729 1.793 1.00 0.00 H new ATOM 0 HB3 TYR A 12 1.068 -1.412 2.944 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -0.494 -4.688 2.011 1.00 0.00 H new ATOM 0 HD2 TYR A 12 0.071 -1.737 5.082 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -1.514 -6.220 3.670 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -0.956 -3.269 6.740 1.00 0.00 H new ATOM 0 HH TYR A 12 -1.883 -5.265 7.115 1.00 0.00 H new ATOM 166 N SER A 13 -1.619 -0.334 3.427 1.00 0.00 N ATOM 167 CA SER A 13 -2.770 0.068 4.287 1.00 0.00 C ATOM 168 C SER A 13 -3.929 0.585 3.428 1.00 0.00 C ATOM 169 O SER A 13 -5.062 0.629 3.863 1.00 0.00 O ATOM 170 CB SER A 13 -2.225 1.184 5.179 1.00 0.00 C ATOM 171 OG SER A 13 -1.043 1.716 4.597 1.00 0.00 O ATOM 0 H SER A 13 -0.717 0.058 3.696 1.00 0.00 H new ATOM 0 HA SER A 13 -3.160 -0.768 4.867 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.972 1.969 5.296 1.00 0.00 H new ATOM 0 HB3 SER A 13 -2.011 0.797 6.175 1.00 0.00 H new ATOM 0 HG SER A 13 -0.692 2.433 5.166 1.00 0.00 H new ATOM 177 N TRP A 14 -3.657 0.982 2.214 1.00 0.00 N ATOM 178 CA TRP A 14 -4.747 1.501 1.339 1.00 0.00 C ATOM 179 C TRP A 14 -5.573 0.350 0.754 1.00 0.00 C ATOM 180 O TRP A 14 -6.765 0.475 0.553 1.00 0.00 O ATOM 181 CB TRP A 14 -4.033 2.266 0.224 1.00 0.00 C ATOM 182 CG TRP A 14 -5.047 2.935 -0.647 1.00 0.00 C ATOM 183 CD1 TRP A 14 -5.703 4.076 -0.334 1.00 0.00 C ATOM 184 CD2 TRP A 14 -5.532 2.530 -1.961 1.00 0.00 C ATOM 185 NE1 TRP A 14 -6.558 4.399 -1.372 1.00 0.00 N ATOM 186 CE2 TRP A 14 -6.489 3.476 -2.397 1.00 0.00 C ATOM 187 CE3 TRP A 14 -5.239 1.445 -2.808 1.00 0.00 C ATOM 188 CZ2 TRP A 14 -7.131 3.353 -3.630 1.00 0.00 C ATOM 189 CZ3 TRP A 14 -5.884 1.317 -4.050 1.00 0.00 C ATOM 190 CH2 TRP A 14 -6.829 2.270 -4.459 1.00 0.00 C ATOM 0 H TRP A 14 -2.729 0.969 1.791 1.00 0.00 H new ATOM 0 HA TRP A 14 -5.442 2.133 1.892 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -3.358 3.008 0.651 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -3.423 1.583 -0.368 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -5.579 4.642 0.577 1.00 0.00 H new ATOM 0 HE1 TRP A 14 -7.165 5.219 -1.380 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -4.514 0.706 -2.502 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 -7.856 4.090 -3.941 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -5.651 0.481 -4.693 1.00 0.00 H new ATOM 0 HH2 TRP A 14 -7.323 2.166 -5.414 1.00 0.00 H new ATOM 201 N CYS A 15 -4.961 -0.773 0.483 1.00 0.00 N ATOM 202 CA CYS A 15 -5.757 -1.914 -0.085 1.00 0.00 C ATOM 203 C CYS A 15 -6.460 -2.679 1.037 1.00 0.00 C ATOM 204 O CYS A 15 -7.640 -2.958 0.959 1.00 0.00 O ATOM 205 CB CYS A 15 -4.822 -2.860 -0.887 1.00 0.00 C ATOM 206 SG CYS A 15 -3.062 -2.598 -0.528 1.00 0.00 S ATOM 0 H CYS A 15 -3.967 -0.953 0.624 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.517 -1.518 -0.758 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.082 -3.894 -0.662 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -4.995 -2.713 -1.953 1.00 0.00 H new ATOM 211 N ILE A 16 -5.759 -3.016 2.084 1.00 0.00 N ATOM 212 CA ILE A 16 -6.418 -3.754 3.201 1.00 0.00 C ATOM 213 C ILE A 16 -7.695 -3.019 3.616 1.00 0.00 C ATOM 214 O ILE A 16 -8.594 -3.592 4.200 1.00 0.00 O ATOM 215 CB ILE A 16 -5.402 -3.752 4.343 1.00 0.00 C ATOM 216 CG1 ILE A 16 -4.128 -4.488 3.894 1.00 0.00 C ATOM 217 CG2 ILE A 16 -6.014 -4.438 5.568 1.00 0.00 C ATOM 218 CD1 ILE A 16 -4.182 -5.971 4.282 1.00 0.00 C ATOM 0 H ILE A 16 -4.768 -2.815 2.215 1.00 0.00 H new ATOM 0 HA ILE A 16 -6.701 -4.769 2.921 1.00 0.00 H new ATOM 0 HB ILE A 16 -5.141 -2.727 4.607 1.00 0.00 H new ATOM 0 HG12 ILE A 16 -4.012 -4.395 2.814 1.00 0.00 H new ATOM 0 HG13 ILE A 16 -3.255 -4.021 4.350 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -5.291 -4.438 6.384 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -6.910 -3.900 5.877 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -6.277 -5.465 5.316 1.00 0.00 H new ATOM 0 HD11 ILE A 16 -3.269 -6.467 3.952 1.00 0.00 H new ATOM 0 HD12 ILE A 16 -4.273 -6.061 5.364 1.00 0.00 H new ATOM 0 HD13 ILE A 16 -5.042 -6.441 3.805 1.00 0.00 H new ATOM 230 N LYS A 17 -7.776 -1.753 3.313 1.00 0.00 N ATOM 231 CA LYS A 17 -8.987 -0.963 3.677 1.00 0.00 C ATOM 232 C LYS A 17 -10.203 -1.471 2.896 1.00 0.00 C ATOM 233 O LYS A 17 -11.325 -1.387 3.354 1.00 0.00 O ATOM 234 CB LYS A 17 -8.636 0.475 3.277 1.00 0.00 C ATOM 235 CG LYS A 17 -9.909 1.303 3.077 1.00 0.00 C ATOM 236 CD LYS A 17 -9.550 2.616 2.381 1.00 0.00 C ATOM 237 CE LYS A 17 -10.715 3.600 2.512 1.00 0.00 C ATOM 238 NZ LYS A 17 -10.686 4.049 3.934 1.00 0.00 N ATOM 0 H LYS A 17 -7.050 -1.228 2.825 1.00 0.00 H new ATOM 0 HA LYS A 17 -9.244 -1.042 4.733 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -8.016 0.932 4.048 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -8.050 0.470 2.358 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -10.630 0.745 2.479 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -10.381 1.504 4.039 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -8.650 3.041 2.825 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -9.331 2.434 1.329 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -10.598 4.442 1.830 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -11.664 3.122 2.269 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -11.571 3.770 4.404 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -9.881 3.607 4.421 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -10.586 5.084 3.969 1.00 0.00 H new ATOM 252 N GLN A 18 -9.989 -1.989 1.720 1.00 0.00 N ATOM 253 CA GLN A 18 -11.132 -2.495 0.911 1.00 0.00 C ATOM 254 C GLN A 18 -11.742 -3.735 1.571 1.00 0.00 C ATOM 255 O GLN A 18 -12.887 -4.072 1.342 1.00 0.00 O ATOM 256 CB GLN A 18 -10.524 -2.844 -0.448 1.00 0.00 C ATOM 257 CG GLN A 18 -9.701 -1.658 -0.963 1.00 0.00 C ATOM 258 CD GLN A 18 -10.488 -0.359 -0.765 1.00 0.00 C ATOM 259 OE1 GLN A 18 -11.690 -0.332 -0.936 1.00 0.00 O ATOM 260 NE2 GLN A 18 -9.855 0.725 -0.406 1.00 0.00 N ATOM 0 H GLN A 18 -9.072 -2.084 1.284 1.00 0.00 H new ATOM 0 HA GLN A 18 -11.935 -1.764 0.821 1.00 0.00 H new ATOM 0 HB2 GLN A 18 -9.891 -3.727 -0.359 1.00 0.00 H new ATOM 0 HB3 GLN A 18 -11.313 -3.088 -1.159 1.00 0.00 H new ATOM 0 HG2 GLN A 18 -8.751 -1.604 -0.431 1.00 0.00 H new ATOM 0 HG3 GLN A 18 -9.468 -1.796 -2.019 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -8.845 0.702 -0.262 1.00 0.00 H new ATOM 0 HE22 GLN A 18 -10.370 1.595 -0.269 1.00 0.00 H new ATOM 269 N ASP A 19 -10.990 -4.408 2.398 1.00 0.00 N ATOM 270 CA ASP A 19 -11.527 -5.622 3.084 1.00 0.00 C ATOM 271 C ASP A 19 -11.768 -6.757 2.081 1.00 0.00 C ATOM 272 O ASP A 19 -12.773 -7.437 2.136 1.00 0.00 O ATOM 273 CB ASP A 19 -12.851 -5.175 3.705 1.00 0.00 C ATOM 274 CG ASP A 19 -13.035 -5.860 5.060 1.00 0.00 C ATOM 275 OD1 ASP A 19 -12.810 -7.057 5.133 1.00 0.00 O ATOM 276 OD2 ASP A 19 -13.400 -5.177 6.002 1.00 0.00 O ATOM 0 H ASP A 19 -10.025 -4.171 2.630 1.00 0.00 H new ATOM 0 HA ASP A 19 -10.829 -6.006 3.828 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -12.860 -4.092 3.829 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -13.679 -5.427 3.043 1.00 0.00 H new ATOM 281 N LEU A 20 -10.858 -6.978 1.170 1.00 0.00 N ATOM 282 CA LEU A 20 -11.054 -8.081 0.183 1.00 0.00 C ATOM 283 C LEU A 20 -10.352 -9.349 0.673 1.00 0.00 C ATOM 284 O LEU A 20 -10.896 -10.434 0.628 1.00 0.00 O ATOM 285 CB LEU A 20 -10.409 -7.596 -1.122 1.00 0.00 C ATOM 286 CG LEU A 20 -10.671 -6.102 -1.323 1.00 0.00 C ATOM 287 CD1 LEU A 20 -10.387 -5.730 -2.779 1.00 0.00 C ATOM 288 CD2 LEU A 20 -12.132 -5.787 -0.994 1.00 0.00 C ATOM 0 H LEU A 20 -9.993 -6.447 1.066 1.00 0.00 H new ATOM 0 HA LEU A 20 -12.109 -8.317 0.046 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -9.336 -7.783 -1.096 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -10.810 -8.159 -1.965 1.00 0.00 H new ATOM 0 HG LEU A 20 -10.020 -5.528 -0.664 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -10.573 -4.666 -2.926 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -9.346 -5.953 -3.015 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -11.039 -6.306 -3.436 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -12.316 -4.722 -1.138 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -12.785 -6.360 -1.652 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -12.337 -6.054 0.043 1.00 0.00 H new ATOM 300 N SER A 21 -9.143 -9.214 1.139 1.00 0.00 N ATOM 301 CA SER A 21 -8.387 -10.399 1.633 1.00 0.00 C ATOM 302 C SER A 21 -6.962 -9.983 2.001 1.00 0.00 C ATOM 303 O SER A 21 -6.292 -9.301 1.250 1.00 0.00 O ATOM 304 CB SER A 21 -8.375 -11.377 0.461 1.00 0.00 C ATOM 305 OG SER A 21 -7.207 -12.183 0.535 1.00 0.00 O ATOM 0 H SER A 21 -8.642 -8.328 1.200 1.00 0.00 H new ATOM 0 HA SER A 21 -8.835 -10.841 2.523 1.00 0.00 H new ATOM 0 HB2 SER A 21 -9.266 -12.004 0.487 1.00 0.00 H new ATOM 0 HB3 SER A 21 -8.396 -10.832 -0.483 1.00 0.00 H new ATOM 0 HG SER A 21 -7.197 -12.813 -0.215 1.00 0.00 H new ATOM 311 N LYS A 22 -6.491 -10.378 3.151 1.00 0.00 N ATOM 312 CA LYS A 22 -5.110 -9.993 3.556 1.00 0.00 C ATOM 313 C LYS A 22 -4.129 -10.255 2.413 1.00 0.00 C ATOM 314 O LYS A 22 -3.095 -9.624 2.311 1.00 0.00 O ATOM 315 CB LYS A 22 -4.786 -10.870 4.772 1.00 0.00 C ATOM 316 CG LYS A 22 -4.568 -12.326 4.335 1.00 0.00 C ATOM 317 CD LYS A 22 -5.907 -13.065 4.307 1.00 0.00 C ATOM 318 CE LYS A 22 -5.685 -14.522 4.719 1.00 0.00 C ATOM 319 NZ LYS A 22 -5.903 -15.312 3.476 1.00 0.00 N ATOM 0 H LYS A 22 -7.000 -10.949 3.826 1.00 0.00 H new ATOM 0 HA LYS A 22 -5.032 -8.933 3.796 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -3.893 -10.495 5.272 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -5.601 -10.818 5.494 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -4.106 -12.354 3.348 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -3.882 -12.823 5.022 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -6.614 -12.587 4.984 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -6.341 -13.019 3.308 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -4.679 -14.672 5.111 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -6.380 -14.821 5.503 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -5.768 -16.323 3.679 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -6.871 -15.155 3.130 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -5.222 -15.011 2.750 1.00 0.00 H new ATOM 333 N ASP A 23 -4.446 -11.178 1.550 1.00 0.00 N ATOM 334 CA ASP A 23 -3.535 -11.480 0.411 1.00 0.00 C ATOM 335 C ASP A 23 -3.881 -10.582 -0.775 1.00 0.00 C ATOM 336 O ASP A 23 -3.120 -10.450 -1.714 1.00 0.00 O ATOM 337 CB ASP A 23 -3.799 -12.948 0.073 1.00 0.00 C ATOM 338 CG ASP A 23 -2.567 -13.548 -0.605 1.00 0.00 C ATOM 339 OD1 ASP A 23 -1.495 -12.990 -0.442 1.00 0.00 O ATOM 340 OD2 ASP A 23 -2.717 -14.556 -1.277 1.00 0.00 O ATOM 0 H ASP A 23 -5.298 -11.738 1.584 1.00 0.00 H new ATOM 0 HA ASP A 23 -2.487 -11.305 0.652 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -4.034 -13.504 0.981 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -4.665 -13.030 -0.584 1.00 0.00 H new ATOM 345 N TRP A 24 -5.026 -9.961 -0.737 1.00 0.00 N ATOM 346 CA TRP A 24 -5.431 -9.067 -1.855 1.00 0.00 C ATOM 347 C TRP A 24 -4.532 -7.822 -1.877 1.00 0.00 C ATOM 348 O TRP A 24 -3.961 -7.475 -2.891 1.00 0.00 O ATOM 349 CB TRP A 24 -6.906 -8.727 -1.563 1.00 0.00 C ATOM 350 CG TRP A 24 -7.085 -7.262 -1.281 1.00 0.00 C ATOM 351 CD1 TRP A 24 -7.231 -6.717 -0.052 1.00 0.00 C ATOM 352 CD2 TRP A 24 -7.138 -6.158 -2.227 1.00 0.00 C ATOM 353 NE1 TRP A 24 -7.370 -5.348 -0.186 1.00 0.00 N ATOM 354 CE2 TRP A 24 -7.320 -4.955 -1.507 1.00 0.00 C ATOM 355 CE3 TRP A 24 -7.046 -6.087 -3.626 1.00 0.00 C ATOM 356 CZ2 TRP A 24 -7.408 -3.722 -2.156 1.00 0.00 C ATOM 357 CZ3 TRP A 24 -7.134 -4.850 -4.283 1.00 0.00 C ATOM 358 CH2 TRP A 24 -7.314 -3.670 -3.549 1.00 0.00 C ATOM 0 H TRP A 24 -5.701 -10.035 0.024 1.00 0.00 H new ATOM 0 HA TRP A 24 -5.326 -9.524 -2.839 1.00 0.00 H new ATOM 0 HB2 TRP A 24 -7.523 -9.013 -2.415 1.00 0.00 H new ATOM 0 HB3 TRP A 24 -7.253 -9.309 -0.709 1.00 0.00 H new ATOM 0 HD1 TRP A 24 -7.238 -7.262 0.881 1.00 0.00 H new ATOM 0 HE1 TRP A 24 -7.494 -4.706 0.597 1.00 0.00 H new ATOM 0 HE3 TRP A 24 -6.907 -6.991 -4.201 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 -7.548 -2.816 -1.586 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 -7.063 -4.807 -5.360 1.00 0.00 H new ATOM 0 HH2 TRP A 24 -7.380 -2.721 -4.060 1.00 0.00 H new ATOM 369 N CYS A 25 -4.406 -7.149 -0.764 1.00 0.00 N ATOM 370 CA CYS A 25 -3.545 -5.930 -0.731 1.00 0.00 C ATOM 371 C CYS A 25 -2.076 -6.310 -0.928 1.00 0.00 C ATOM 372 O CYS A 25 -1.398 -5.784 -1.787 1.00 0.00 O ATOM 373 CB CYS A 25 -3.748 -5.332 0.659 1.00 0.00 C ATOM 374 SG CYS A 25 -2.593 -3.960 0.892 1.00 0.00 S ATOM 0 H CYS A 25 -4.859 -7.388 0.118 1.00 0.00 H new ATOM 0 HA CYS A 25 -3.806 -5.228 -1.523 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -4.774 -4.982 0.771 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -3.586 -6.093 1.422 1.00 0.00 H new ATOM 379 N CYS A 26 -1.578 -7.215 -0.130 1.00 0.00 N ATOM 380 CA CYS A 26 -0.149 -7.624 -0.265 1.00 0.00 C ATOM 381 C CYS A 26 0.207 -7.836 -1.739 1.00 0.00 C ATOM 382 O CYS A 26 1.321 -7.599 -2.157 1.00 0.00 O ATOM 383 CB CYS A 26 -0.040 -8.938 0.508 1.00 0.00 C ATOM 384 SG CYS A 26 -0.480 -8.660 2.243 1.00 0.00 S ATOM 0 H CYS A 26 -2.097 -7.689 0.609 1.00 0.00 H new ATOM 0 HA CYS A 26 0.535 -6.867 0.118 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.701 -9.685 0.070 1.00 0.00 H new ATOM 0 HB3 CYS A 26 0.975 -9.330 0.438 1.00 0.00 H new ATOM 0 HG CYS A 26 -1.699 -9.062 2.451 1.00 0.00 H new ATOM 389 N ASP A 27 -0.732 -8.279 -2.530 1.00 0.00 N ATOM 390 CA ASP A 27 -0.442 -8.503 -3.976 1.00 0.00 C ATOM 391 C ASP A 27 -0.598 -7.194 -4.756 1.00 0.00 C ATOM 392 O ASP A 27 0.245 -6.828 -5.549 1.00 0.00 O ATOM 393 CB ASP A 27 -1.477 -9.530 -4.436 1.00 0.00 C ATOM 394 CG ASP A 27 -0.831 -10.504 -5.423 1.00 0.00 C ATOM 395 OD1 ASP A 27 -0.825 -10.201 -6.604 1.00 0.00 O ATOM 396 OD2 ASP A 27 -0.353 -11.535 -4.982 1.00 0.00 O ATOM 0 H ASP A 27 -1.685 -8.495 -2.239 1.00 0.00 H new ATOM 0 HA ASP A 27 0.577 -8.852 -4.143 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -1.870 -10.074 -3.577 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -2.320 -9.025 -4.907 1.00 0.00 H new ATOM 401 N PHE A 28 -1.673 -6.488 -4.535 1.00 0.00 N ATOM 402 CA PHE A 28 -1.885 -5.204 -5.261 1.00 0.00 C ATOM 403 C PHE A 28 -0.638 -4.316 -5.139 1.00 0.00 C ATOM 404 O PHE A 28 -0.064 -3.895 -6.124 1.00 0.00 O ATOM 405 CB PHE A 28 -3.103 -4.567 -4.571 1.00 0.00 C ATOM 406 CG PHE A 28 -2.998 -3.057 -4.588 1.00 0.00 C ATOM 407 CD1 PHE A 28 -2.341 -2.396 -3.545 1.00 0.00 C ATOM 408 CD2 PHE A 28 -3.554 -2.324 -5.643 1.00 0.00 C ATOM 409 CE1 PHE A 28 -2.241 -1.000 -3.554 1.00 0.00 C ATOM 410 CE2 PHE A 28 -3.454 -0.928 -5.653 1.00 0.00 C ATOM 411 CZ PHE A 28 -2.797 -0.266 -4.608 1.00 0.00 C ATOM 0 H PHE A 28 -2.414 -6.745 -3.883 1.00 0.00 H new ATOM 0 HA PHE A 28 -2.056 -5.342 -6.329 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -4.017 -4.879 -5.076 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -3.170 -4.920 -3.542 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -1.911 -2.963 -2.733 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -4.060 -2.835 -6.449 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -1.735 -0.489 -2.748 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -3.883 -0.361 -6.466 1.00 0.00 H new ATOM 0 HZ PHE A 28 -2.719 0.811 -4.616 1.00 0.00 H new ATOM 421 N VAL A 29 -0.223 -4.021 -3.937 1.00 0.00 N ATOM 422 CA VAL A 29 0.977 -3.155 -3.753 1.00 0.00 C ATOM 423 C VAL A 29 2.221 -3.826 -4.344 1.00 0.00 C ATOM 424 O VAL A 29 3.174 -3.170 -4.715 1.00 0.00 O ATOM 425 CB VAL A 29 1.119 -2.991 -2.239 1.00 0.00 C ATOM 426 CG1 VAL A 29 1.397 -4.351 -1.596 1.00 0.00 C ATOM 427 CG2 VAL A 29 2.280 -2.040 -1.941 1.00 0.00 C ATOM 0 H VAL A 29 -0.663 -4.342 -3.074 1.00 0.00 H new ATOM 0 HA VAL A 29 0.872 -2.195 -4.259 1.00 0.00 H new ATOM 0 HB VAL A 29 0.195 -2.582 -1.830 1.00 0.00 H new ATOM 0 HG11 VAL A 29 1.498 -4.230 -0.517 1.00 0.00 H new ATOM 0 HG12 VAL A 29 0.571 -5.030 -1.809 1.00 0.00 H new ATOM 0 HG13 VAL A 29 2.320 -4.764 -2.002 1.00 0.00 H new ATOM 0 HG21 VAL A 29 2.385 -1.920 -0.863 1.00 0.00 H new ATOM 0 HG22 VAL A 29 3.202 -2.452 -2.352 1.00 0.00 H new ATOM 0 HG23 VAL A 29 2.082 -1.070 -2.396 1.00 0.00 H new ATOM 437 N LYS A 30 2.218 -5.128 -4.434 1.00 0.00 N ATOM 438 CA LYS A 30 3.401 -5.839 -4.999 1.00 0.00 C ATOM 439 C LYS A 30 3.492 -5.603 -6.510 1.00 0.00 C ATOM 440 O LYS A 30 4.556 -5.665 -7.095 1.00 0.00 O ATOM 441 CB LYS A 30 3.147 -7.319 -4.704 1.00 0.00 C ATOM 442 CG LYS A 30 4.428 -7.968 -4.174 1.00 0.00 C ATOM 443 CD LYS A 30 4.067 -9.149 -3.270 1.00 0.00 C ATOM 444 CE LYS A 30 3.267 -10.180 -4.070 1.00 0.00 C ATOM 445 NZ LYS A 30 4.144 -11.382 -4.138 1.00 0.00 N ATOM 0 H LYS A 30 1.448 -5.730 -4.141 1.00 0.00 H new ATOM 0 HA LYS A 30 4.338 -5.489 -4.567 1.00 0.00 H new ATOM 0 HB2 LYS A 30 2.346 -7.421 -3.971 1.00 0.00 H new ATOM 0 HB3 LYS A 30 2.818 -7.829 -5.609 1.00 0.00 H new ATOM 0 HG2 LYS A 30 5.046 -8.308 -5.005 1.00 0.00 H new ATOM 0 HG3 LYS A 30 5.015 -7.237 -3.618 1.00 0.00 H new ATOM 0 HD2 LYS A 30 4.973 -9.606 -2.872 1.00 0.00 H new ATOM 0 HD3 LYS A 30 3.483 -8.802 -2.417 1.00 0.00 H new ATOM 0 HE2 LYS A 30 2.320 -10.410 -3.582 1.00 0.00 H new ATOM 0 HE3 LYS A 30 3.030 -9.808 -5.067 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 3.663 -12.133 -4.672 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 5.035 -11.135 -4.614 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 4.348 -11.718 -3.175 1.00 0.00 H new ATOM 459 N ASP A 31 2.385 -5.341 -7.149 1.00 0.00 N ATOM 460 CA ASP A 31 2.409 -5.112 -8.623 1.00 0.00 C ATOM 461 C ASP A 31 2.820 -3.672 -8.953 1.00 0.00 C ATOM 462 O ASP A 31 3.221 -3.374 -10.059 1.00 0.00 O ATOM 463 CB ASP A 31 0.974 -5.381 -9.083 1.00 0.00 C ATOM 464 CG ASP A 31 0.860 -6.820 -9.588 1.00 0.00 C ATOM 465 OD1 ASP A 31 1.351 -7.706 -8.907 1.00 0.00 O ATOM 466 OD2 ASP A 31 0.285 -7.013 -10.647 1.00 0.00 O ATOM 0 H ASP A 31 1.464 -5.275 -6.715 1.00 0.00 H new ATOM 0 HA ASP A 31 3.133 -5.756 -9.122 1.00 0.00 H new ATOM 0 HB2 ASP A 31 0.280 -5.218 -8.258 1.00 0.00 H new ATOM 0 HB3 ASP A 31 0.698 -4.684 -9.874 1.00 0.00 H new ATOM 471 N ILE A 32 2.718 -2.771 -8.011 1.00 0.00 N ATOM 472 CA ILE A 32 3.098 -1.355 -8.297 1.00 0.00 C ATOM 473 C ILE A 32 4.585 -1.114 -8.013 1.00 0.00 C ATOM 474 O ILE A 32 4.977 -0.050 -7.575 1.00 0.00 O ATOM 475 CB ILE A 32 2.231 -0.512 -7.363 1.00 0.00 C ATOM 476 CG1 ILE A 32 2.512 -0.903 -5.911 1.00 0.00 C ATOM 477 CG2 ILE A 32 0.756 -0.755 -7.680 1.00 0.00 C ATOM 478 CD1 ILE A 32 2.166 0.269 -4.991 1.00 0.00 C ATOM 0 H ILE A 32 2.390 -2.952 -7.062 1.00 0.00 H new ATOM 0 HA ILE A 32 2.941 -1.101 -9.345 1.00 0.00 H new ATOM 0 HB ILE A 32 2.465 0.543 -7.505 1.00 0.00 H new ATOM 0 HG12 ILE A 32 1.923 -1.779 -5.639 1.00 0.00 H new ATOM 0 HG13 ILE A 32 3.561 -1.175 -5.793 1.00 0.00 H new ATOM 0 HG21 ILE A 32 0.137 -0.154 -7.014 1.00 0.00 H new ATOM 0 HG22 ILE A 32 0.555 -0.474 -8.714 1.00 0.00 H new ATOM 0 HG23 ILE A 32 0.522 -1.810 -7.538 1.00 0.00 H new ATOM 0 HD11 ILE A 32 2.366 -0.009 -3.956 1.00 0.00 H new ATOM 0 HD12 ILE A 32 2.774 1.133 -5.258 1.00 0.00 H new ATOM 0 HD13 ILE A 32 1.111 0.519 -5.102 1.00 0.00 H new ATOM 490 N ARG A 33 5.418 -2.086 -8.268 1.00 0.00 N ATOM 491 CA ARG A 33 6.878 -1.899 -8.021 1.00 0.00 C ATOM 492 C ARG A 33 7.127 -1.461 -6.575 1.00 0.00 C ATOM 493 O ARG A 33 7.827 -0.500 -6.322 1.00 0.00 O ATOM 494 CB ARG A 33 7.303 -0.793 -8.988 1.00 0.00 C ATOM 495 CG ARG A 33 7.611 -1.396 -10.359 1.00 0.00 C ATOM 496 CD ARG A 33 7.341 -0.351 -11.445 1.00 0.00 C ATOM 497 NE ARG A 33 5.975 -0.662 -11.949 1.00 0.00 N ATOM 498 CZ ARG A 33 5.791 -1.654 -12.778 1.00 0.00 C ATOM 499 NH1 ARG A 33 6.803 -2.383 -13.165 1.00 0.00 N ATOM 500 NH2 ARG A 33 4.593 -1.918 -13.219 1.00 0.00 N ATOM 0 H ARG A 33 5.153 -3.000 -8.636 1.00 0.00 H new ATOM 0 HA ARG A 33 7.439 -2.821 -8.174 1.00 0.00 H new ATOM 0 HB2 ARG A 33 6.510 -0.050 -9.077 1.00 0.00 H new ATOM 0 HB3 ARG A 33 8.182 -0.277 -8.601 1.00 0.00 H new ATOM 0 HG2 ARG A 33 8.651 -1.720 -10.401 1.00 0.00 H new ATOM 0 HG3 ARG A 33 6.995 -2.279 -10.527 1.00 0.00 H new ATOM 0 HD2 ARG A 33 7.392 0.660 -11.041 1.00 0.00 H new ATOM 0 HD3 ARG A 33 8.080 -0.412 -12.244 1.00 0.00 H new ATOM 0 HE ARG A 33 5.181 -0.099 -11.646 1.00 0.00 H new ATOM 0 HH11 ARG A 33 7.741 -2.178 -12.820 1.00 0.00 H new ATOM 0 HH12 ARG A 33 6.656 -3.157 -13.813 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.802 -1.350 -12.916 1.00 0.00 H new ATOM 0 HH22 ARG A 33 4.447 -2.692 -13.867 1.00 0.00 H new ATOM 514 N MET A 34 6.564 -2.153 -5.625 1.00 0.00 N ATOM 515 CA MET A 34 6.780 -1.768 -4.202 1.00 0.00 C ATOM 516 C MET A 34 7.050 -3.011 -3.353 1.00 0.00 C ATOM 517 O MET A 34 6.282 -3.950 -3.349 1.00 0.00 O ATOM 518 CB MET A 34 5.476 -1.098 -3.768 1.00 0.00 C ATOM 519 CG MET A 34 5.572 0.409 -4.009 1.00 0.00 C ATOM 520 SD MET A 34 6.767 1.129 -2.855 1.00 0.00 S ATOM 521 CE MET A 34 6.303 2.860 -3.097 1.00 0.00 C ATOM 0 H MET A 34 5.965 -2.966 -5.771 1.00 0.00 H new ATOM 0 HA MET A 34 7.638 -1.107 -4.081 1.00 0.00 H new ATOM 0 HB2 MET A 34 4.638 -1.514 -4.327 1.00 0.00 H new ATOM 0 HB3 MET A 34 5.286 -1.297 -2.713 1.00 0.00 H new ATOM 0 HG2 MET A 34 5.879 0.605 -5.036 1.00 0.00 H new ATOM 0 HG3 MET A 34 4.595 0.873 -3.874 1.00 0.00 H new ATOM 0 HE1 MET A 34 6.927 3.495 -2.468 1.00 0.00 H new ATOM 0 HE2 MET A 34 6.446 3.132 -4.143 1.00 0.00 H new ATOM 0 HE3 MET A 34 5.256 2.997 -2.826 1.00 0.00 H new ATOM 531 N ASN A 35 8.138 -3.023 -2.633 1.00 0.00 N ATOM 532 CA ASN A 35 8.455 -4.206 -1.782 1.00 0.00 C ATOM 533 C ASN A 35 7.575 -4.201 -0.529 1.00 0.00 C ATOM 534 O ASN A 35 7.722 -3.353 0.328 1.00 0.00 O ATOM 535 CB ASN A 35 9.927 -4.039 -1.404 1.00 0.00 C ATOM 536 CG ASN A 35 10.399 -5.266 -0.624 1.00 0.00 C ATOM 537 OD1 ASN A 35 10.669 -5.183 0.559 1.00 0.00 O ATOM 538 ND2 ASN A 35 10.509 -6.411 -1.239 1.00 0.00 N ATOM 0 H ASN A 35 8.821 -2.266 -2.597 1.00 0.00 H new ATOM 0 HA ASN A 35 8.272 -5.149 -2.297 1.00 0.00 H new ATOM 0 HB2 ASN A 35 10.531 -3.912 -2.302 1.00 0.00 H new ATOM 0 HB3 ASN A 35 10.058 -3.140 -0.802 1.00 0.00 H new ATOM 0 HD21 ASN A 35 10.821 -7.237 -0.728 1.00 0.00 H new ATOM 0 HD22 ASN A 35 10.283 -6.481 -2.231 1.00 0.00 H new ATOM 545 N PRO A 36 6.681 -5.150 -0.469 1.00 0.00 N ATOM 546 CA PRO A 36 5.760 -5.255 0.690 1.00 0.00 C ATOM 547 C PRO A 36 6.493 -5.792 1.919 1.00 0.00 C ATOM 548 O PRO A 36 7.384 -6.610 1.807 1.00 0.00 O ATOM 549 CB PRO A 36 4.710 -6.254 0.226 1.00 0.00 C ATOM 550 CG PRO A 36 5.390 -7.077 -0.822 1.00 0.00 C ATOM 551 CD PRO A 36 6.443 -6.206 -1.459 1.00 0.00 C ATOM 0 HA PRO A 36 5.339 -4.292 0.979 1.00 0.00 H new ATOM 0 HB2 PRO A 36 4.365 -6.875 1.052 1.00 0.00 H new ATOM 0 HB3 PRO A 36 3.834 -5.746 -0.178 1.00 0.00 H new ATOM 0 HG2 PRO A 36 5.841 -7.966 -0.381 1.00 0.00 H new ATOM 0 HG3 PRO A 36 4.672 -7.420 -1.567 1.00 0.00 H new ATOM 0 HD2 PRO A 36 7.353 -6.769 -1.668 1.00 0.00 H new ATOM 0 HD3 PRO A 36 6.099 -5.793 -2.407 1.00 0.00 H new ATOM 559 N PRO A 37 6.078 -5.316 3.058 1.00 0.00 N ATOM 560 CA PRO A 37 6.687 -5.757 4.333 1.00 0.00 C ATOM 561 C PRO A 37 6.210 -7.168 4.692 1.00 0.00 C ATOM 562 O PRO A 37 5.247 -7.666 4.143 1.00 0.00 O ATOM 563 CB PRO A 37 6.182 -4.735 5.344 1.00 0.00 C ATOM 564 CG PRO A 37 4.908 -4.209 4.763 1.00 0.00 C ATOM 565 CD PRO A 37 5.016 -4.327 3.264 1.00 0.00 C ATOM 0 HA PRO A 37 7.775 -5.806 4.295 1.00 0.00 H new ATOM 0 HB2 PRO A 37 6.011 -5.195 6.317 1.00 0.00 H new ATOM 0 HB3 PRO A 37 6.908 -3.935 5.492 1.00 0.00 H new ATOM 0 HG2 PRO A 37 4.054 -4.777 5.133 1.00 0.00 H new ATOM 0 HG3 PRO A 37 4.752 -3.171 5.056 1.00 0.00 H new ATOM 0 HD2 PRO A 37 4.075 -4.654 2.821 1.00 0.00 H new ATOM 0 HD3 PRO A 37 5.268 -3.370 2.806 1.00 0.00 H new