USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 231 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 5 GLN : amide:sc= -0.836 X(o=-0.84,f=-0.84) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.561 USER MOD Single : A 17 GLN :FLIP amide:sc= 0 F(o=-0.53,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 172:sc=-0.00597 (180deg=-0.0891) USER MOD Single : A 26 GLN : amide:sc= 0.863 K(o=0.86,f=-0.88) USER MOD Single : A 28 GLN : amide:sc= 0.34 X(o=0.34,f=0) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 74 N GLN A 5 -9.053 -6.171 1.078 1.00 0.00 N ATOM 75 CA GLN A 5 -9.415 -6.156 2.484 1.00 0.00 C ATOM 76 C GLN A 5 -8.237 -6.573 3.381 1.00 0.00 C ATOM 77 O GLN A 5 -7.914 -5.867 4.335 1.00 0.00 O ATOM 78 CB GLN A 5 -10.646 -7.041 2.657 1.00 0.00 C ATOM 79 CG GLN A 5 -11.889 -6.258 2.225 1.00 0.00 C ATOM 80 CD GLN A 5 -11.914 -5.901 0.736 1.00 0.00 C ATOM 81 OE1 GLN A 5 -12.109 -6.770 -0.109 1.00 0.00 O ATOM 82 NE2 GLN A 5 -11.704 -4.624 0.403 1.00 0.00 N ATOM 0 HA GLN A 5 -9.660 -5.143 2.804 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -10.545 -7.947 2.059 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -10.741 -7.354 3.697 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -12.776 -6.845 2.462 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -11.949 -5.340 2.809 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -11.545 -3.927 1.130 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -11.703 -4.347 -0.579 1.00 0.00 H new ATOM 91 N ASP A 6 -7.588 -7.709 3.083 1.00 0.00 N ATOM 92 CA ASP A 6 -6.389 -8.174 3.794 1.00 0.00 C ATOM 93 C ASP A 6 -5.286 -7.107 3.726 1.00 0.00 C ATOM 94 O ASP A 6 -4.517 -6.921 4.665 1.00 0.00 O ATOM 95 CB ASP A 6 -5.863 -9.458 3.132 1.00 0.00 C ATOM 96 CG ASP A 6 -6.494 -10.718 3.714 1.00 0.00 C ATOM 97 OD1 ASP A 6 -7.181 -11.431 2.985 1.00 0.00 O ATOM 98 OD2 ASP A 6 -6.234 -10.972 5.028 1.00 0.00 O ATOM 0 H ASP A 6 -7.884 -8.336 2.335 1.00 0.00 H new ATOM 0 HA ASP A 6 -6.654 -8.365 4.834 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -6.062 -9.418 2.061 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -4.781 -9.508 3.254 1.00 0.00 H new ATOM 104 N PHE A 7 -5.242 -6.407 2.594 1.00 0.00 N ATOM 105 CA PHE A 7 -4.411 -5.265 2.288 1.00 0.00 C ATOM 106 C PHE A 7 -4.614 -4.239 3.375 1.00 0.00 C ATOM 107 O PHE A 7 -3.653 -3.916 4.046 1.00 0.00 O ATOM 108 CB PHE A 7 -4.827 -4.748 0.912 1.00 0.00 C ATOM 109 CG PHE A 7 -4.148 -3.516 0.362 1.00 0.00 C ATOM 110 CD1 PHE A 7 -4.536 -2.229 0.787 1.00 0.00 C ATOM 111 CD2 PHE A 7 -3.204 -3.660 -0.668 1.00 0.00 C ATOM 112 CE1 PHE A 7 -4.073 -1.098 0.096 1.00 0.00 C ATOM 113 CE2 PHE A 7 -2.776 -2.533 -1.387 1.00 0.00 C ATOM 114 CZ PHE A 7 -3.232 -1.259 -1.017 1.00 0.00 C ATOM 0 H PHE A 7 -5.842 -6.653 1.806 1.00 0.00 H new ATOM 0 HA PHE A 7 -3.350 -5.512 2.254 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -4.675 -5.556 0.196 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.898 -4.548 0.945 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -5.187 -2.114 1.641 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -2.808 -4.636 -0.906 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -4.362 -0.109 0.419 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -2.099 -2.646 -2.221 1.00 0.00 H new ATOM 0 HZ PHE A 7 -2.934 -0.395 -1.593 1.00 0.00 H new ATOM 124 N VAL A 8 -5.845 -3.771 3.594 1.00 0.00 N ATOM 125 CA VAL A 8 -6.136 -2.770 4.612 1.00 0.00 C ATOM 126 C VAL A 8 -5.619 -3.192 5.989 1.00 0.00 C ATOM 127 O VAL A 8 -5.193 -2.329 6.757 1.00 0.00 O ATOM 128 CB VAL A 8 -7.641 -2.455 4.597 1.00 0.00 C ATOM 129 CG1 VAL A 8 -8.161 -1.854 5.911 1.00 0.00 C ATOM 130 CG2 VAL A 8 -7.886 -1.478 3.451 1.00 0.00 C ATOM 0 H VAL A 8 -6.664 -4.077 3.069 1.00 0.00 H new ATOM 0 HA VAL A 8 -5.600 -1.850 4.380 1.00 0.00 H new ATOM 0 HB VAL A 8 -8.184 -3.391 4.468 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -9.230 -1.659 5.824 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -7.986 -2.556 6.727 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -7.637 -0.920 6.116 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -8.946 -1.228 3.406 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -7.306 -0.570 3.617 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -7.581 -1.937 2.510 1.00 0.00 H new ATOM 140 N SER A 9 -5.607 -4.496 6.295 1.00 0.00 N ATOM 141 CA SER A 9 -5.069 -4.965 7.569 1.00 0.00 C ATOM 142 C SER A 9 -3.554 -4.725 7.646 1.00 0.00 C ATOM 143 O SER A 9 -3.052 -4.239 8.657 1.00 0.00 O ATOM 144 CB SER A 9 -5.429 -6.438 7.793 1.00 0.00 C ATOM 145 OG SER A 9 -5.096 -6.827 9.108 1.00 0.00 O ATOM 0 H SER A 9 -5.960 -5.233 5.684 1.00 0.00 H new ATOM 0 HA SER A 9 -5.525 -4.389 8.374 1.00 0.00 H new ATOM 0 HB2 SER A 9 -6.494 -6.590 7.620 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.897 -7.063 7.076 1.00 0.00 H new ATOM 0 HG SER A 9 -5.332 -7.769 9.240 1.00 0.00 H new ATOM 151 N VAL A 10 -2.833 -5.061 6.570 1.00 0.00 N ATOM 152 CA VAL A 10 -1.376 -5.012 6.477 1.00 0.00 C ATOM 153 C VAL A 10 -0.855 -3.591 6.189 1.00 0.00 C ATOM 154 O VAL A 10 0.238 -3.233 6.626 1.00 0.00 O ATOM 155 CB VAL A 10 -0.943 -6.020 5.396 1.00 0.00 C ATOM 156 CG1 VAL A 10 0.553 -5.938 5.071 1.00 0.00 C ATOM 157 CG2 VAL A 10 -1.261 -7.456 5.840 1.00 0.00 C ATOM 0 H VAL A 10 -3.270 -5.387 5.708 1.00 0.00 H new ATOM 0 HA VAL A 10 -0.936 -5.284 7.436 1.00 0.00 H new ATOM 0 HB VAL A 10 -1.505 -5.759 4.499 1.00 0.00 H new ATOM 0 HG11 VAL A 10 0.799 -6.671 4.303 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.792 -4.938 4.708 1.00 0.00 H new ATOM 0 HG13 VAL A 10 1.133 -6.146 5.970 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -0.948 -8.155 5.064 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -0.727 -7.678 6.764 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.333 -7.556 6.007 1.00 0.00 H new ATOM 167 N PHE A 11 -1.618 -2.794 5.435 1.00 0.00 N ATOM 168 CA PHE A 11 -1.267 -1.479 4.923 1.00 0.00 C ATOM 169 C PHE A 11 -1.665 -0.428 5.951 1.00 0.00 C ATOM 170 O PHE A 11 -0.952 0.557 6.132 1.00 0.00 O ATOM 171 CB PHE A 11 -1.972 -1.260 3.567 1.00 0.00 C ATOM 172 CG PHE A 11 -1.223 -1.871 2.388 1.00 0.00 C ATOM 173 CD1 PHE A 11 -0.939 -3.251 2.368 1.00 0.00 C ATOM 174 CD2 PHE A 11 -0.794 -1.067 1.313 1.00 0.00 C ATOM 175 CE1 PHE A 11 -0.246 -3.822 1.292 1.00 0.00 C ATOM 176 CE2 PHE A 11 -0.133 -1.651 0.213 1.00 0.00 C ATOM 177 CZ PHE A 11 0.094 -3.038 0.183 1.00 0.00 C ATOM 0 H PHE A 11 -2.557 -3.074 5.151 1.00 0.00 H new ATOM 0 HA PHE A 11 -0.193 -1.398 4.756 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -2.973 -1.689 3.613 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -2.091 -0.190 3.397 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -1.258 -3.875 3.190 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -0.972 -0.002 1.332 1.00 0.00 H new ATOM 0 HE1 PHE A 11 0.026 -4.867 1.318 1.00 0.00 H new ATOM 0 HE2 PHE A 11 0.199 -1.032 -0.607 1.00 0.00 H new ATOM 0 HZ PHE A 11 0.529 -3.497 -0.692 1.00 0.00 H new ATOM 187 N GLY A 12 -2.811 -0.635 6.610 1.00 0.00 N ATOM 188 CA GLY A 12 -3.320 0.267 7.626 1.00 0.00 C ATOM 189 C GLY A 12 -4.060 1.446 6.999 1.00 0.00 C ATOM 190 O GLY A 12 -4.392 2.389 7.716 1.00 0.00 O ATOM 0 H GLY A 12 -3.410 -1.444 6.445 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.992 -0.274 8.292 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.495 0.635 8.235 1.00 0.00 H new ATOM 194 N ILE A 13 -4.297 1.415 5.677 1.00 0.00 N ATOM 195 CA ILE A 13 -4.917 2.520 4.956 1.00 0.00 C ATOM 196 C ILE A 13 -5.865 1.993 3.884 1.00 0.00 C ATOM 197 O ILE A 13 -5.589 0.976 3.249 1.00 0.00 O ATOM 198 CB ILE A 13 -3.869 3.479 4.363 1.00 0.00 C ATOM 199 CG1 ILE A 13 -2.886 2.801 3.397 1.00 0.00 C ATOM 200 CG2 ILE A 13 -3.122 4.223 5.480 1.00 0.00 C ATOM 201 CD1 ILE A 13 -2.028 3.838 2.673 1.00 0.00 C ATOM 0 H ILE A 13 -4.061 0.619 5.085 1.00 0.00 H new ATOM 0 HA ILE A 13 -5.501 3.099 5.671 1.00 0.00 H new ATOM 0 HB ILE A 13 -4.423 4.200 3.762 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -2.244 2.114 3.948 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -3.438 2.207 2.668 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -2.386 4.896 5.040 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -3.833 4.800 6.071 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -2.616 3.502 6.122 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -1.341 3.332 1.995 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -2.671 4.509 2.104 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -1.459 4.414 3.403 1.00 0.00 H new ATOM 213 N THR A 14 -6.985 2.704 3.708 1.00 0.00 N ATOM 214 CA THR A 14 -8.087 2.333 2.833 1.00 0.00 C ATOM 215 C THR A 14 -7.732 2.344 1.357 1.00 0.00 C ATOM 216 O THR A 14 -6.772 2.969 0.924 1.00 0.00 O ATOM 217 CB THR A 14 -9.356 3.174 3.147 1.00 0.00 C ATOM 218 OG1 THR A 14 -9.930 3.743 1.995 1.00 0.00 O ATOM 219 CG2 THR A 14 -9.142 4.378 4.071 1.00 0.00 C ATOM 0 H THR A 14 -7.148 3.586 4.193 1.00 0.00 H new ATOM 0 HA THR A 14 -8.314 1.290 3.052 1.00 0.00 H new ATOM 0 HB THR A 14 -9.987 2.427 3.628 1.00 0.00 H new ATOM 0 HG1 THR A 14 -10.724 4.259 2.246 1.00 0.00 H new ATOM 0 HG21 THR A 14 -10.091 4.893 4.223 1.00 0.00 H new ATOM 0 HG22 THR A 14 -8.757 4.036 5.031 1.00 0.00 H new ATOM 0 HG23 THR A 14 -8.426 5.063 3.616 1.00 0.00 H new ATOM 227 N ARG A 15 -8.573 1.623 0.614 1.00 0.00 N ATOM 228 CA ARG A 15 -8.646 1.593 -0.837 1.00 0.00 C ATOM 229 C ARG A 15 -8.732 3.026 -1.362 1.00 0.00 C ATOM 230 O ARG A 15 -8.051 3.386 -2.321 1.00 0.00 O ATOM 231 CB ARG A 15 -9.926 0.817 -1.218 1.00 0.00 C ATOM 232 CG ARG A 15 -9.717 -0.417 -2.093 1.00 0.00 C ATOM 233 CD ARG A 15 -11.065 -1.147 -2.165 1.00 0.00 C ATOM 234 NE ARG A 15 -11.010 -2.304 -3.058 1.00 0.00 N ATOM 235 CZ ARG A 15 -11.964 -3.248 -3.153 1.00 0.00 C ATOM 236 NH1 ARG A 15 -13.077 -3.171 -2.407 1.00 0.00 N ATOM 237 NH2 ARG A 15 -11.809 -4.278 -3.995 1.00 0.00 N ATOM 0 H ARG A 15 -9.263 1.007 1.043 1.00 0.00 H new ATOM 0 HA ARG A 15 -7.767 1.113 -1.267 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -10.428 0.509 -0.301 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -10.600 1.498 -1.737 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -9.379 -0.131 -3.089 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -8.949 -1.065 -1.670 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -11.356 -1.472 -1.166 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -11.834 -0.457 -2.512 1.00 0.00 H new ATOM 0 HE ARG A 15 -10.187 -2.403 -3.653 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -13.205 -2.392 -1.761 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -13.795 -3.891 -2.486 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -10.967 -4.348 -4.566 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -12.533 -4.993 -4.065 1.00 0.00 H new ATOM 251 N GLY A 16 -9.573 3.836 -0.706 1.00 0.00 N ATOM 252 CA GLY A 16 -9.806 5.222 -1.070 1.00 0.00 C ATOM 253 C GLY A 16 -8.541 6.052 -0.874 1.00 0.00 C ATOM 254 O GLY A 16 -8.093 6.724 -1.802 1.00 0.00 O ATOM 0 H GLY A 16 -10.114 3.533 0.104 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -10.128 5.281 -2.110 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -10.613 5.632 -0.463 1.00 0.00 H new ATOM 258 N GLN A 17 -7.960 5.996 0.332 1.00 0.00 N ATOM 259 CA GLN A 17 -6.766 6.760 0.656 1.00 0.00 C ATOM 260 C GLN A 17 -5.579 6.311 -0.199 1.00 0.00 C ATOM 261 O GLN A 17 -4.778 7.142 -0.619 1.00 0.00 O ATOM 262 CB GLN A 17 -6.471 6.633 2.152 1.00 0.00 C ATOM 263 CG GLN A 17 -5.243 7.458 2.563 1.00 0.00 C ATOM 264 CD GLN A 17 -5.138 7.612 4.078 1.00 0.00 C ATOM 265 OE1 GLN A 17 -5.372 6.528 4.818 1.00 0.00 O flip ATOM 266 NE2 GLN A 17 -4.855 8.699 4.576 1.00 0.00 N flip ATOM 0 H GLN A 17 -8.308 5.422 1.100 1.00 0.00 H new ATOM 0 HA GLN A 17 -6.938 7.812 0.427 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -7.339 6.964 2.723 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -6.305 5.585 2.402 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -4.341 6.978 2.184 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -5.298 8.444 2.101 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -4.683 9.506 3.976 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -4.792 8.795 5.590 1.00 0.00 H new ATOM 275 N PHE A 18 -5.466 5.008 -0.468 1.00 0.00 N ATOM 276 CA PHE A 18 -4.369 4.466 -1.247 1.00 0.00 C ATOM 277 C PHE A 18 -4.455 4.957 -2.689 1.00 0.00 C ATOM 278 O PHE A 18 -3.455 5.405 -3.241 1.00 0.00 O ATOM 279 CB PHE A 18 -4.406 2.940 -1.168 1.00 0.00 C ATOM 280 CG PHE A 18 -3.212 2.289 -1.824 1.00 0.00 C ATOM 281 CD1 PHE A 18 -2.021 2.134 -1.094 1.00 0.00 C ATOM 282 CD2 PHE A 18 -3.287 1.840 -3.154 1.00 0.00 C ATOM 283 CE1 PHE A 18 -0.927 1.474 -1.671 1.00 0.00 C ATOM 284 CE2 PHE A 18 -2.190 1.176 -3.732 1.00 0.00 C ATOM 285 CZ PHE A 18 -1.019 0.972 -2.980 1.00 0.00 C ATOM 0 H PHE A 18 -6.135 4.307 -0.149 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.418 4.810 -0.842 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.450 2.636 -0.122 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -5.318 2.578 -1.644 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -1.949 2.523 -0.089 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -4.185 2.005 -3.731 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -0.013 1.351 -1.109 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -2.247 0.823 -4.751 1.00 0.00 H new ATOM 0 HZ PHE A 18 -0.190 0.429 -3.409 1.00 0.00 H new ATOM 295 N ALA A 19 -5.652 4.905 -3.288 1.00 0.00 N ATOM 296 CA ALA A 19 -5.871 5.410 -4.636 1.00 0.00 C ATOM 297 C ALA A 19 -5.679 6.930 -4.724 1.00 0.00 C ATOM 298 O ALA A 19 -5.426 7.441 -5.813 1.00 0.00 O ATOM 299 CB ALA A 19 -7.281 5.023 -5.091 1.00 0.00 C ATOM 0 H ALA A 19 -6.486 4.513 -2.850 1.00 0.00 H new ATOM 0 HA ALA A 19 -5.128 4.960 -5.294 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -7.453 5.398 -6.100 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -7.380 3.938 -5.085 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -8.015 5.458 -4.412 1.00 0.00 H new ATOM 305 N ALA A 20 -5.744 7.644 -3.591 1.00 0.00 N ATOM 306 CA ALA A 20 -5.472 9.074 -3.521 1.00 0.00 C ATOM 307 C ALA A 20 -3.969 9.342 -3.411 1.00 0.00 C ATOM 308 O ALA A 20 -3.482 10.317 -3.982 1.00 0.00 O ATOM 309 CB ALA A 20 -6.235 9.697 -2.349 1.00 0.00 C ATOM 0 H ALA A 20 -5.990 7.233 -2.691 1.00 0.00 H new ATOM 0 HA ALA A 20 -5.819 9.540 -4.443 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -6.025 10.766 -2.305 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -7.305 9.543 -2.488 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -5.919 9.227 -1.418 1.00 0.00 H new ATOM 315 N LEU A 21 -3.233 8.491 -2.682 1.00 0.00 N ATOM 316 CA LEU A 21 -1.791 8.628 -2.502 1.00 0.00 C ATOM 317 C LEU A 21 -1.080 8.536 -3.860 1.00 0.00 C ATOM 318 O LEU A 21 -1.568 7.828 -4.742 1.00 0.00 O ATOM 319 CB LEU A 21 -1.275 7.521 -1.565 1.00 0.00 C ATOM 320 CG LEU A 21 -1.477 7.833 -0.074 1.00 0.00 C ATOM 321 CD1 LEU A 21 -1.122 6.598 0.758 1.00 0.00 C ATOM 322 CD2 LEU A 21 -0.616 9.014 0.389 1.00 0.00 C ATOM 0 H LEU A 21 -3.630 7.685 -2.200 1.00 0.00 H new ATOM 0 HA LEU A 21 -1.580 9.601 -2.057 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.784 6.587 -1.804 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -0.213 7.363 -1.754 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.523 8.104 0.067 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -1.265 6.819 1.816 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -1.767 5.768 0.470 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.081 6.327 0.581 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -0.791 9.199 1.449 1.00 0.00 H new ATOM 0 HD22 LEU A 21 0.437 8.781 0.231 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.881 9.903 -0.183 1.00 0.00 H new ATOM 334 N PRO A 22 0.063 9.221 -4.055 1.00 0.00 N ATOM 335 CA PRO A 22 0.834 9.155 -5.290 1.00 0.00 C ATOM 336 C PRO A 22 1.182 7.724 -5.700 1.00 0.00 C ATOM 337 O PRO A 22 1.461 6.888 -4.844 1.00 0.00 O ATOM 338 CB PRO A 22 2.122 9.929 -5.015 1.00 0.00 C ATOM 339 CG PRO A 22 1.718 10.931 -3.944 1.00 0.00 C ATOM 340 CD PRO A 22 0.685 10.155 -3.125 1.00 0.00 C ATOM 0 HA PRO A 22 0.249 9.570 -6.110 1.00 0.00 H new ATOM 0 HB2 PRO A 22 2.918 9.271 -4.668 1.00 0.00 H new ATOM 0 HB3 PRO A 22 2.489 10.428 -5.912 1.00 0.00 H new ATOM 0 HG2 PRO A 22 2.569 11.238 -3.336 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.293 11.837 -4.377 1.00 0.00 H new ATOM 0 HD2 PRO A 22 1.159 9.626 -2.298 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -0.056 10.827 -2.692 1.00 0.00 H new ATOM 348 N GLY A 23 1.209 7.468 -7.014 1.00 0.00 N ATOM 349 CA GLY A 23 1.562 6.178 -7.592 1.00 0.00 C ATOM 350 C GLY A 23 2.892 5.631 -7.065 1.00 0.00 C ATOM 351 O GLY A 23 3.045 4.420 -6.927 1.00 0.00 O ATOM 0 H GLY A 23 0.980 8.172 -7.715 1.00 0.00 H new ATOM 0 HA2 GLY A 23 0.770 5.461 -7.378 1.00 0.00 H new ATOM 0 HA3 GLY A 23 1.619 6.275 -8.676 1.00 0.00 H new ATOM 355 N TRP A 24 3.851 6.512 -6.756 1.00 0.00 N ATOM 356 CA TRP A 24 5.122 6.102 -6.184 1.00 0.00 C ATOM 357 C TRP A 24 4.938 5.569 -4.770 1.00 0.00 C ATOM 358 O TRP A 24 5.444 4.498 -4.452 1.00 0.00 O ATOM 359 CB TRP A 24 6.150 7.245 -6.271 1.00 0.00 C ATOM 360 CG TRP A 24 6.057 8.282 -5.193 1.00 0.00 C ATOM 361 CD1 TRP A 24 5.471 9.496 -5.278 1.00 0.00 C ATOM 362 CD2 TRP A 24 6.538 8.167 -3.824 1.00 0.00 C ATOM 363 NE1 TRP A 24 5.483 10.107 -4.039 1.00 0.00 N ATOM 364 CE2 TRP A 24 6.106 9.312 -3.096 1.00 0.00 C ATOM 365 CE3 TRP A 24 7.196 7.150 -3.103 1.00 0.00 C ATOM 366 CZ2 TRP A 24 6.316 9.440 -1.716 1.00 0.00 C ATOM 367 CZ3 TRP A 24 7.454 7.292 -1.727 1.00 0.00 C ATOM 368 CH2 TRP A 24 7.028 8.439 -1.037 1.00 0.00 C ATOM 0 H TRP A 24 3.762 7.518 -6.897 1.00 0.00 H new ATOM 0 HA TRP A 24 5.524 5.276 -6.770 1.00 0.00 H new ATOM 0 HB2 TRP A 24 7.150 6.813 -6.249 1.00 0.00 H new ATOM 0 HB3 TRP A 24 6.037 7.739 -7.236 1.00 0.00 H new ATOM 0 HD1 TRP A 24 5.056 9.924 -6.178 1.00 0.00 H new ATOM 0 HE1 TRP A 24 5.084 11.026 -3.845 1.00 0.00 H new ATOM 0 HE3 TRP A 24 7.506 6.250 -3.613 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 5.935 10.298 -1.182 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 7.983 6.514 -1.198 1.00 0.00 H new ATOM 0 HH2 TRP A 24 7.248 8.550 0.014 1.00 0.00 H new ATOM 379 N LYS A 25 4.235 6.308 -3.908 1.00 0.00 N ATOM 380 CA LYS A 25 4.005 5.877 -2.542 1.00 0.00 C ATOM 381 C LYS A 25 3.238 4.549 -2.607 1.00 0.00 C ATOM 382 O LYS A 25 3.509 3.645 -1.820 1.00 0.00 O ATOM 383 CB LYS A 25 3.279 6.988 -1.768 1.00 0.00 C ATOM 384 CG LYS A 25 2.515 6.508 -0.535 1.00 0.00 C ATOM 385 CD LYS A 25 3.434 5.957 0.568 1.00 0.00 C ATOM 386 CE LYS A 25 4.323 7.014 1.236 1.00 0.00 C ATOM 387 NZ LYS A 25 3.542 8.082 1.887 1.00 0.00 N ATOM 0 H LYS A 25 3.817 7.209 -4.140 1.00 0.00 H new ATOM 0 HA LYS A 25 4.931 5.700 -1.995 1.00 0.00 H new ATOM 0 HB2 LYS A 25 4.010 7.735 -1.458 1.00 0.00 H new ATOM 0 HB3 LYS A 25 2.581 7.485 -2.441 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.930 7.335 -0.133 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.809 5.733 -0.832 1.00 0.00 H new ATOM 0 HD2 LYS A 25 2.820 5.481 1.332 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.070 5.182 0.141 1.00 0.00 H new ATOM 0 HE2 LYS A 25 4.960 6.532 1.977 1.00 0.00 H new ATOM 0 HE3 LYS A 25 4.982 7.455 0.488 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 4.180 8.693 2.436 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 3.058 8.649 1.162 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 2.837 7.658 2.523 1.00 0.00 H new ATOM 401 N GLN A 26 2.312 4.419 -3.569 1.00 0.00 N ATOM 402 CA GLN A 26 1.523 3.206 -3.739 1.00 0.00 C ATOM 403 C GLN A 26 2.439 2.015 -4.003 1.00 0.00 C ATOM 404 O GLN A 26 2.413 1.033 -3.262 1.00 0.00 O ATOM 405 CB GLN A 26 0.514 3.331 -4.890 1.00 0.00 C ATOM 406 CG GLN A 26 -0.678 4.241 -4.582 1.00 0.00 C ATOM 407 CD GLN A 26 -1.692 4.231 -5.728 1.00 0.00 C ATOM 408 OE1 GLN A 26 -1.856 3.226 -6.416 1.00 0.00 O ATOM 409 NE2 GLN A 26 -2.375 5.354 -5.943 1.00 0.00 N ATOM 0 H GLN A 26 2.095 5.152 -4.244 1.00 0.00 H new ATOM 0 HA GLN A 26 0.967 3.053 -2.814 1.00 0.00 H new ATOM 0 HB2 GLN A 26 1.030 3.712 -5.771 1.00 0.00 H new ATOM 0 HB3 GLN A 26 0.143 2.338 -5.143 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -1.162 3.912 -3.662 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -0.327 5.259 -4.412 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -2.214 6.170 -5.353 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -3.059 5.398 -6.698 1.00 0.00 H new ATOM 418 N LEU A 27 3.243 2.104 -5.070 1.00 0.00 N ATOM 419 CA LEU A 27 4.107 1.015 -5.498 1.00 0.00 C ATOM 420 C LEU A 27 5.126 0.678 -4.412 1.00 0.00 C ATOM 421 O LEU A 27 5.405 -0.497 -4.179 1.00 0.00 O ATOM 422 CB LEU A 27 4.707 1.358 -6.876 1.00 0.00 C ATOM 423 CG LEU A 27 6.043 2.113 -6.911 1.00 0.00 C ATOM 424 CD1 LEU A 27 7.273 1.206 -6.743 1.00 0.00 C ATOM 425 CD2 LEU A 27 6.176 2.829 -8.261 1.00 0.00 C ATOM 0 H LEU A 27 3.307 2.936 -5.656 1.00 0.00 H new ATOM 0 HA LEU A 27 3.540 0.094 -5.635 1.00 0.00 H new ATOM 0 HB2 LEU A 27 4.835 0.426 -7.426 1.00 0.00 H new ATOM 0 HB3 LEU A 27 3.973 1.951 -7.422 1.00 0.00 H new ATOM 0 HG LEU A 27 6.025 2.805 -6.069 1.00 0.00 H new ATOM 0 HD11 LEU A 27 8.179 1.811 -6.778 1.00 0.00 H new ATOM 0 HD12 LEU A 27 7.217 0.692 -5.784 1.00 0.00 H new ATOM 0 HD13 LEU A 27 7.296 0.471 -7.548 1.00 0.00 H new ATOM 0 HD21 LEU A 27 7.123 3.368 -8.295 1.00 0.00 H new ATOM 0 HD22 LEU A 27 6.147 2.095 -9.066 1.00 0.00 H new ATOM 0 HD23 LEU A 27 5.353 3.533 -8.382 1.00 0.00 H new ATOM 437 N GLN A 28 5.642 1.703 -3.723 1.00 0.00 N ATOM 438 CA GLN A 28 6.588 1.530 -2.633 1.00 0.00 C ATOM 439 C GLN A 28 5.973 0.686 -1.515 1.00 0.00 C ATOM 440 O GLN A 28 6.579 -0.298 -1.101 1.00 0.00 O ATOM 441 CB GLN A 28 7.083 2.880 -2.097 1.00 0.00 C ATOM 442 CG GLN A 28 8.436 2.670 -1.405 1.00 0.00 C ATOM 443 CD GLN A 28 8.820 3.860 -0.536 1.00 0.00 C ATOM 444 OE1 GLN A 28 9.692 4.646 -0.898 1.00 0.00 O ATOM 445 NE2 GLN A 28 8.174 3.983 0.625 1.00 0.00 N ATOM 0 H GLN A 28 5.409 2.678 -3.913 1.00 0.00 H new ATOM 0 HA GLN A 28 7.455 0.999 -3.025 1.00 0.00 H new ATOM 0 HB2 GLN A 28 7.183 3.596 -2.913 1.00 0.00 H new ATOM 0 HB3 GLN A 28 6.360 3.295 -1.395 1.00 0.00 H new ATOM 0 HG2 GLN A 28 8.394 1.771 -0.791 1.00 0.00 H new ATOM 0 HG3 GLN A 28 9.207 2.506 -2.158 1.00 0.00 H new ATOM 0 HE21 GLN A 28 7.457 3.306 0.884 1.00 0.00 H new ATOM 0 HE22 GLN A 28 8.397 4.754 1.254 1.00 0.00 H new ATOM 454 N MET A 29 4.774 1.042 -1.033 1.00 0.00 N ATOM 455 CA MET A 29 4.079 0.252 -0.027 1.00 0.00 C ATOM 456 C MET A 29 3.906 -1.206 -0.452 1.00 0.00 C ATOM 457 O MET A 29 4.114 -2.088 0.375 1.00 0.00 O ATOM 458 CB MET A 29 2.730 0.879 0.326 1.00 0.00 C ATOM 459 CG MET A 29 2.925 2.177 1.111 1.00 0.00 C ATOM 460 SD MET A 29 1.395 2.920 1.733 1.00 0.00 S ATOM 461 CE MET A 29 1.093 1.868 3.176 1.00 0.00 C ATOM 0 H MET A 29 4.270 1.877 -1.330 1.00 0.00 H new ATOM 0 HA MET A 29 4.705 0.253 0.865 1.00 0.00 H new ATOM 0 HB2 MET A 29 2.168 1.081 -0.586 1.00 0.00 H new ATOM 0 HB3 MET A 29 2.140 0.177 0.915 1.00 0.00 H new ATOM 0 HG2 MET A 29 3.587 1.980 1.955 1.00 0.00 H new ATOM 0 HG3 MET A 29 3.431 2.900 0.471 1.00 0.00 H new ATOM 0 HE1 MET A 29 0.181 2.192 3.678 1.00 0.00 H new ATOM 0 HE2 MET A 29 0.982 0.832 2.854 1.00 0.00 H new ATOM 0 HE3 MET A 29 1.934 1.946 3.865 1.00 0.00 H new ATOM 471 N LYS A 30 3.553 -1.477 -1.716 1.00 0.00 N ATOM 472 CA LYS A 30 3.415 -2.851 -2.190 1.00 0.00 C ATOM 473 C LYS A 30 4.708 -3.644 -1.976 1.00 0.00 C ATOM 474 O LYS A 30 4.668 -4.714 -1.371 1.00 0.00 O ATOM 475 CB LYS A 30 2.977 -2.905 -3.659 1.00 0.00 C ATOM 476 CG LYS A 30 1.564 -2.349 -3.871 1.00 0.00 C ATOM 477 CD LYS A 30 1.169 -2.484 -5.346 1.00 0.00 C ATOM 478 CE LYS A 30 -0.203 -1.851 -5.606 1.00 0.00 C ATOM 479 NZ LYS A 30 -0.629 -2.040 -7.004 1.00 0.00 N ATOM 0 H LYS A 30 3.360 -0.765 -2.420 1.00 0.00 H new ATOM 0 HA LYS A 30 2.629 -3.318 -1.596 1.00 0.00 H new ATOM 0 HB2 LYS A 30 3.682 -2.337 -4.266 1.00 0.00 H new ATOM 0 HB3 LYS A 30 3.014 -3.937 -4.008 1.00 0.00 H new ATOM 0 HG2 LYS A 30 0.853 -2.888 -3.244 1.00 0.00 H new ATOM 0 HG3 LYS A 30 1.526 -1.302 -3.569 1.00 0.00 H new ATOM 0 HD2 LYS A 30 1.920 -2.004 -5.973 1.00 0.00 H new ATOM 0 HD3 LYS A 30 1.147 -3.537 -5.626 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -0.941 -2.293 -4.937 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -0.163 -0.786 -5.378 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -1.561 -1.600 -7.146 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 0.064 -1.597 -7.641 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -0.691 -3.057 -7.214 1.00 0.00 H new ATOM 493 N LYS A 31 5.849 -3.125 -2.449 1.00 0.00 N ATOM 494 CA LYS A 31 7.129 -3.818 -2.319 1.00 0.00 C ATOM 495 C LYS A 31 7.608 -3.885 -0.862 1.00 0.00 C ATOM 496 O LYS A 31 8.255 -4.856 -0.480 1.00 0.00 O ATOM 497 CB LYS A 31 8.192 -3.203 -3.247 1.00 0.00 C ATOM 498 CG LYS A 31 8.489 -1.722 -3.000 1.00 0.00 C ATOM 499 CD LYS A 31 9.630 -1.196 -3.879 1.00 0.00 C ATOM 500 CE LYS A 31 10.995 -1.579 -3.298 1.00 0.00 C ATOM 501 NZ LYS A 31 12.109 -1.028 -4.088 1.00 0.00 N ATOM 0 H LYS A 31 5.907 -2.225 -2.926 1.00 0.00 H new ATOM 0 HA LYS A 31 6.972 -4.848 -2.638 1.00 0.00 H new ATOM 0 HB2 LYS A 31 9.118 -3.767 -3.137 1.00 0.00 H new ATOM 0 HB3 LYS A 31 7.865 -3.325 -4.280 1.00 0.00 H new ATOM 0 HG2 LYS A 31 7.589 -1.138 -3.191 1.00 0.00 H new ATOM 0 HG3 LYS A 31 8.747 -1.577 -1.951 1.00 0.00 H new ATOM 0 HD2 LYS A 31 9.533 -1.601 -4.886 1.00 0.00 H new ATOM 0 HD3 LYS A 31 9.558 -0.112 -3.963 1.00 0.00 H new ATOM 0 HE2 LYS A 31 11.066 -1.218 -2.272 1.00 0.00 H new ATOM 0 HE3 LYS A 31 11.080 -2.665 -3.260 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 13.013 -1.312 -3.659 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 12.058 -1.392 -5.061 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 12.044 0.010 -4.103 1.00 0.00 H new ATOM 515 N GLU A 32 7.293 -2.867 -0.050 1.00 0.00 N ATOM 516 CA GLU A 32 7.731 -2.768 1.336 1.00 0.00 C ATOM 517 C GLU A 32 6.986 -3.773 2.212 1.00 0.00 C ATOM 518 O GLU A 32 7.618 -4.588 2.882 1.00 0.00 O ATOM 519 CB GLU A 32 7.532 -1.329 1.833 1.00 0.00 C ATOM 520 CG GLU A 32 8.700 -0.444 1.392 1.00 0.00 C ATOM 521 CD GLU A 32 8.522 1.000 1.849 1.00 0.00 C ATOM 522 OE1 GLU A 32 7.393 1.491 1.896 1.00 0.00 O ATOM 523 OE2 GLU A 32 9.667 1.666 2.168 1.00 0.00 O ATOM 0 H GLU A 32 6.717 -2.080 -0.349 1.00 0.00 H new ATOM 0 HA GLU A 32 8.792 -3.012 1.398 1.00 0.00 H new ATOM 0 HB2 GLU A 32 6.597 -0.929 1.442 1.00 0.00 H new ATOM 0 HB3 GLU A 32 7.452 -1.321 2.920 1.00 0.00 H new ATOM 0 HG2 GLU A 32 9.630 -0.841 1.798 1.00 0.00 H new ATOM 0 HG3 GLU A 32 8.788 -0.473 0.306 1.00 0.00 H new