USER MOD reduce.3.24.130724 H: found=0, std=0, add=348, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 349 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 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 5 GLN :FLIP amide:sc= -1.33 F(o=-4.1,f=-1.3) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 GLN :FLIP amide:sc= 1.18 F(o=-1.3,f=1.2) USER MOD Single : A 14 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -3.32! C(o=-3.3!,f=-5.4!) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ -120:sc= -0.344 (180deg=-1.4) USER MOD Single : A 37 HIS :FLIP no HD1:sc= -6.27! C(o=-7.4!,f=-6.3!) USER MOD ----------------------------------------------------------------- ATOM 50 N LYS A 4 -22.426 -4.401 4.539 1.00 0.00 N ATOM 51 CA LYS A 4 -21.274 -5.297 4.569 1.00 0.00 C ATOM 52 C LYS A 4 -20.425 -5.148 3.319 1.00 0.00 C ATOM 53 O LYS A 4 -19.262 -5.541 3.306 1.00 0.00 O ATOM 54 CB LYS A 4 -21.749 -6.741 4.691 1.00 0.00 C ATOM 55 CG LYS A 4 -22.307 -7.088 6.062 1.00 0.00 C ATOM 56 CD LYS A 4 -21.287 -7.829 6.911 1.00 0.00 C ATOM 57 CE LYS A 4 -21.045 -9.238 6.391 1.00 0.00 C ATOM 58 NZ LYS A 4 -20.444 -10.120 7.431 1.00 0.00 N ATOM 0 HA LYS A 4 -20.663 -5.032 5.431 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -22.516 -6.926 3.939 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -20.916 -7.408 4.468 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -22.612 -6.175 6.573 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -23.200 -7.702 5.947 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -20.348 -7.276 6.917 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -21.636 -7.876 7.942 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -21.988 -9.667 6.053 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -20.385 -9.197 5.525 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -20.295 -11.071 7.036 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -19.532 -9.725 7.736 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -21.085 -10.181 8.248 1.00 0.00 H new ATOM 72 N GLN A 5 -21.008 -4.588 2.269 1.00 0.00 N ATOM 73 CA GLN A 5 -20.305 -4.401 1.019 1.00 0.00 C ATOM 74 C GLN A 5 -19.568 -3.071 1.010 1.00 0.00 C ATOM 75 O GLN A 5 -18.515 -2.942 0.389 1.00 0.00 O ATOM 76 CB GLN A 5 -21.310 -4.527 -0.138 1.00 0.00 C ATOM 77 CG GLN A 5 -21.375 -3.333 -1.077 1.00 0.00 C ATOM 78 CD GLN A 5 -20.348 -3.334 -2.173 1.00 0.00 C ATOM 79 OE1 GLN A 5 -19.183 -3.868 -1.905 1.00 0.00 O flip ATOM 80 NE2 GLN A 5 -20.608 -2.848 -3.274 1.00 0.00 N flip ATOM 0 H GLN A 5 -21.972 -4.255 2.264 1.00 0.00 H new ATOM 0 HA GLN A 5 -19.544 -5.172 0.896 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -21.058 -5.413 -0.721 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -22.302 -4.693 0.281 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -22.367 -3.298 -1.528 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -21.259 -2.421 -0.491 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -21.527 -2.440 -3.447 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -19.905 -2.853 -4.013 1.00 0.00 H new ATOM 89 N ILE A 6 -20.098 -2.095 1.731 1.00 0.00 N ATOM 90 CA ILE A 6 -19.457 -0.808 1.815 1.00 0.00 C ATOM 91 C ILE A 6 -18.432 -0.818 2.942 1.00 0.00 C ATOM 92 O ILE A 6 -17.435 -0.099 2.900 1.00 0.00 O ATOM 93 CB ILE A 6 -20.444 0.346 2.025 1.00 0.00 C ATOM 94 CG1 ILE A 6 -21.586 -0.018 2.973 1.00 0.00 C ATOM 95 CG2 ILE A 6 -20.978 0.804 0.688 1.00 0.00 C ATOM 96 CD1 ILE A 6 -21.113 -0.490 4.325 1.00 0.00 C ATOM 0 H ILE A 6 -20.966 -2.176 2.261 1.00 0.00 H new ATOM 0 HA ILE A 6 -18.969 -0.635 0.856 1.00 0.00 H new ATOM 0 HB ILE A 6 -19.902 1.162 2.502 1.00 0.00 H new ATOM 0 HG12 ILE A 6 -22.230 0.851 3.105 1.00 0.00 H new ATOM 0 HG13 ILE A 6 -22.193 -0.799 2.516 1.00 0.00 H new ATOM 0 HG21 ILE A 6 -21.680 1.624 0.838 1.00 0.00 H new ATOM 0 HG22 ILE A 6 -20.152 1.143 0.063 1.00 0.00 H new ATOM 0 HG23 ILE A 6 -21.488 -0.025 0.197 1.00 0.00 H new ATOM 0 HD11 ILE A 6 -21.974 -0.732 4.948 1.00 0.00 H new ATOM 0 HD12 ILE A 6 -20.492 -1.378 4.204 1.00 0.00 H new ATOM 0 HD13 ILE A 6 -20.530 0.298 4.802 1.00 0.00 H new ATOM 108 N VAL A 7 -18.669 -1.688 3.927 1.00 0.00 N ATOM 109 CA VAL A 7 -17.775 -1.860 5.047 1.00 0.00 C ATOM 110 C VAL A 7 -16.596 -2.671 4.564 1.00 0.00 C ATOM 111 O VAL A 7 -15.449 -2.379 4.869 1.00 0.00 O ATOM 112 CB VAL A 7 -18.485 -2.573 6.214 1.00 0.00 C ATOM 113 CG1 VAL A 7 -18.416 -4.089 6.084 1.00 0.00 C ATOM 114 CG2 VAL A 7 -17.897 -2.116 7.521 1.00 0.00 C ATOM 0 H VAL A 7 -19.492 -2.289 3.959 1.00 0.00 H new ATOM 0 HA VAL A 7 -17.445 -0.890 5.420 1.00 0.00 H new ATOM 0 HB VAL A 7 -19.541 -2.304 6.183 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -18.929 -4.550 6.928 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -18.896 -4.397 5.155 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -17.373 -4.406 6.076 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -18.402 -2.622 8.344 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -16.834 -2.355 7.545 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -18.029 -1.039 7.622 1.00 0.00 H new ATOM 124 N TYR A 8 -16.917 -3.655 3.736 1.00 0.00 N ATOM 125 CA TYR A 8 -15.925 -4.499 3.103 1.00 0.00 C ATOM 126 C TYR A 8 -15.031 -3.608 2.285 1.00 0.00 C ATOM 127 O TYR A 8 -13.808 -3.655 2.376 1.00 0.00 O ATOM 128 CB TYR A 8 -16.600 -5.492 2.176 1.00 0.00 C ATOM 129 CG TYR A 8 -16.490 -6.882 2.691 1.00 0.00 C ATOM 130 CD1 TYR A 8 -15.289 -7.336 3.188 1.00 0.00 C ATOM 131 CD2 TYR A 8 -17.579 -7.725 2.734 1.00 0.00 C ATOM 132 CE1 TYR A 8 -15.166 -8.570 3.706 1.00 0.00 C ATOM 133 CE2 TYR A 8 -17.469 -8.982 3.248 1.00 0.00 C ATOM 134 CZ TYR A 8 -16.255 -9.414 3.742 1.00 0.00 C ATOM 135 OH TYR A 8 -16.135 -10.677 4.272 1.00 0.00 O ATOM 0 H TYR A 8 -17.878 -3.888 3.486 1.00 0.00 H new ATOM 0 HA TYR A 8 -15.361 -5.047 3.858 1.00 0.00 H new ATOM 0 HB2 TYR A 8 -17.651 -5.228 2.062 1.00 0.00 H new ATOM 0 HB3 TYR A 8 -16.147 -5.433 1.186 1.00 0.00 H new ATOM 0 HD1 TYR A 8 -14.427 -6.686 3.161 1.00 0.00 H new ATOM 0 HD2 TYR A 8 -18.532 -7.385 2.356 1.00 0.00 H new ATOM 0 HE1 TYR A 8 -14.214 -8.900 4.094 1.00 0.00 H new ATOM 0 HE2 TYR A 8 -18.327 -9.637 3.269 1.00 0.00 H new ATOM 0 HH TYR A 8 -16.999 -11.137 4.220 1.00 0.00 H new ATOM 145 N TRP A 9 -15.692 -2.751 1.515 1.00 0.00 N ATOM 146 CA TRP A 9 -15.011 -1.776 0.690 1.00 0.00 C ATOM 147 C TRP A 9 -14.177 -0.912 1.584 1.00 0.00 C ATOM 148 O TRP A 9 -12.947 -0.871 1.525 1.00 0.00 O ATOM 149 CB TRP A 9 -16.039 -0.876 0.019 1.00 0.00 C ATOM 150 CG TRP A 9 -16.206 -1.153 -1.398 1.00 0.00 C ATOM 151 CD1 TRP A 9 -17.287 -1.639 -2.012 1.00 0.00 C ATOM 152 CD2 TRP A 9 -15.237 -0.937 -2.370 1.00 0.00 C ATOM 153 NE1 TRP A 9 -17.026 -1.751 -3.360 1.00 0.00 N ATOM 154 CE2 TRP A 9 -15.766 -1.321 -3.593 1.00 0.00 C ATOM 155 CE3 TRP A 9 -13.965 -0.454 -2.296 1.00 0.00 C ATOM 156 CZ2 TRP A 9 -15.051 -1.233 -4.766 1.00 0.00 C ATOM 157 CZ3 TRP A 9 -13.237 -0.357 -3.453 1.00 0.00 C ATOM 158 CH2 TRP A 9 -13.791 -0.750 -4.683 1.00 0.00 C ATOM 0 H TRP A 9 -16.709 -2.717 1.449 1.00 0.00 H new ATOM 0 HA TRP A 9 -14.404 -2.286 -0.058 1.00 0.00 H new ATOM 0 HB2 TRP A 9 -16.999 -0.995 0.521 1.00 0.00 H new ATOM 0 HB3 TRP A 9 -15.739 0.164 0.146 1.00 0.00 H new ATOM 0 HD1 TRP A 9 -18.217 -1.902 -1.530 1.00 0.00 H new ATOM 0 HE1 TRP A 9 -17.675 -2.100 -4.065 1.00 0.00 H new ATOM 0 HE3 TRP A 9 -13.541 -0.155 -1.349 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 -15.478 -1.536 -5.711 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 -12.227 0.025 -3.419 1.00 0.00 H new ATOM 0 HH2 TRP A 9 -13.198 -0.664 -5.581 1.00 0.00 H new ATOM 169 N LYS A 10 -14.918 -0.234 2.423 1.00 0.00 N ATOM 170 CA LYS A 10 -14.376 0.673 3.406 1.00 0.00 C ATOM 171 C LYS A 10 -13.237 0.022 4.175 1.00 0.00 C ATOM 172 O LYS A 10 -12.159 0.592 4.300 1.00 0.00 O ATOM 173 CB LYS A 10 -15.491 1.098 4.360 1.00 0.00 C ATOM 174 CG LYS A 10 -14.999 1.827 5.590 1.00 0.00 C ATOM 175 CD LYS A 10 -15.652 1.295 6.856 1.00 0.00 C ATOM 176 CE LYS A 10 -16.771 2.207 7.335 1.00 0.00 C ATOM 177 NZ LYS A 10 -16.699 2.451 8.802 1.00 0.00 N ATOM 0 H LYS A 10 -15.936 -0.297 2.443 1.00 0.00 H new ATOM 0 HA LYS A 10 -13.974 1.551 2.900 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -16.190 1.740 3.824 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -16.046 0.213 4.672 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -13.917 1.722 5.667 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -15.210 2.892 5.491 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -16.050 0.297 6.669 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -14.901 1.197 7.640 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -16.716 3.158 6.806 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -17.734 1.760 7.088 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -17.479 3.077 9.089 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -16.777 1.546 9.309 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -15.791 2.901 9.035 1.00 0.00 H new ATOM 191 N GLN A 11 -13.470 -1.182 4.679 1.00 0.00 N ATOM 192 CA GLN A 11 -12.441 -1.886 5.431 1.00 0.00 C ATOM 193 C GLN A 11 -11.378 -2.460 4.507 1.00 0.00 C ATOM 194 O GLN A 11 -10.468 -3.164 4.939 1.00 0.00 O ATOM 195 CB GLN A 11 -13.058 -2.982 6.303 1.00 0.00 C ATOM 196 CG GLN A 11 -13.403 -4.256 5.545 1.00 0.00 C ATOM 197 CD GLN A 11 -13.712 -5.451 6.447 1.00 0.00 C ATOM 198 OE1 GLN A 11 -13.502 -5.323 7.766 1.00 0.00 O flip ATOM 199 NE2 GLN A 11 -14.132 -6.499 5.958 1.00 0.00 N flip ATOM 0 H GLN A 11 -14.351 -1.687 4.583 1.00 0.00 H new ATOM 0 HA GLN A 11 -11.955 -1.164 6.087 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -12.363 -3.227 7.107 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -13.963 -2.594 6.771 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -14.264 -4.064 4.905 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -12.571 -4.514 4.890 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -14.282 -6.568 4.952 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -14.330 -7.299 6.559 1.00 0.00 H new ATOM 208 N TRP A 12 -11.498 -2.144 3.237 1.00 0.00 N ATOM 209 CA TRP A 12 -10.549 -2.589 2.239 1.00 0.00 C ATOM 210 C TRP A 12 -9.753 -1.412 1.696 1.00 0.00 C ATOM 211 O TRP A 12 -8.568 -1.541 1.450 1.00 0.00 O ATOM 212 CB TRP A 12 -11.278 -3.302 1.112 1.00 0.00 C ATOM 213 CG TRP A 12 -10.371 -4.087 0.290 1.00 0.00 C ATOM 214 CD1 TRP A 12 -10.199 -5.412 0.304 1.00 0.00 C ATOM 215 CD2 TRP A 12 -9.490 -3.564 -0.651 1.00 0.00 C ATOM 216 NE1 TRP A 12 -9.218 -5.759 -0.579 1.00 0.00 N ATOM 217 CE2 TRP A 12 -8.772 -4.625 -1.193 1.00 0.00 C ATOM 218 CE3 TRP A 12 -9.260 -2.285 -1.069 1.00 0.00 C ATOM 219 CZ2 TRP A 12 -7.806 -4.440 -2.160 1.00 0.00 C ATOM 220 CZ3 TRP A 12 -8.300 -2.068 -2.039 1.00 0.00 C ATOM 221 CH2 TRP A 12 -7.574 -3.157 -2.583 1.00 0.00 C ATOM 0 H TRP A 12 -12.256 -1.571 2.866 1.00 0.00 H new ATOM 0 HA TRP A 12 -9.852 -3.286 2.705 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -12.045 -3.954 1.531 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -11.789 -2.568 0.489 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -10.753 -6.104 0.921 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -8.876 -6.705 -0.751 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -9.817 -1.460 -0.650 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -7.254 -5.274 -2.568 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -8.102 -1.064 -2.384 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -6.827 -2.973 -3.342 1.00 0.00 H new ATOM 232 N LEU A 13 -10.393 -0.259 1.526 1.00 0.00 N ATOM 233 CA LEU A 13 -9.701 0.917 1.021 1.00 0.00 C ATOM 234 C LEU A 13 -9.268 1.812 2.166 1.00 0.00 C ATOM 235 O LEU A 13 -8.474 2.725 1.976 1.00 0.00 O ATOM 236 CB LEU A 13 -10.600 1.691 0.054 1.00 0.00 C ATOM 237 CG LEU A 13 -9.951 2.912 -0.601 1.00 0.00 C ATOM 238 CD1 LEU A 13 -8.918 2.481 -1.631 1.00 0.00 C ATOM 239 CD2 LEU A 13 -11.013 3.796 -1.241 1.00 0.00 C ATOM 0 H LEU A 13 -11.382 -0.116 1.729 1.00 0.00 H new ATOM 0 HA LEU A 13 -8.812 0.588 0.483 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -10.933 1.011 -0.731 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -11.490 2.017 0.592 1.00 0.00 H new ATOM 0 HG LEU A 13 -9.441 3.489 0.170 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -8.468 3.363 -2.086 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -8.144 1.889 -1.144 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -9.402 1.882 -2.403 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -10.537 4.661 -1.703 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -11.549 3.228 -2.001 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -11.714 4.133 -0.478 1.00 0.00 H new ATOM 251 N SER A 14 -9.770 1.539 3.362 1.00 0.00 N ATOM 252 CA SER A 14 -9.391 2.327 4.519 1.00 0.00 C ATOM 253 C SER A 14 -8.091 1.805 5.085 1.00 0.00 C ATOM 254 O SER A 14 -7.181 2.570 5.390 1.00 0.00 O ATOM 255 CB SER A 14 -10.480 2.301 5.594 1.00 0.00 C ATOM 256 OG SER A 14 -10.691 3.592 6.140 1.00 0.00 O ATOM 0 H SER A 14 -10.432 0.787 3.553 1.00 0.00 H new ATOM 0 HA SER A 14 -9.263 3.361 4.200 1.00 0.00 H new ATOM 0 HB2 SER A 14 -11.410 1.928 5.165 1.00 0.00 H new ATOM 0 HB3 SER A 14 -10.196 1.610 6.387 1.00 0.00 H new ATOM 0 HG SER A 14 -11.393 3.548 6.823 1.00 0.00 H new ATOM 262 N LEU A 15 -8.015 0.494 5.219 1.00 0.00 N ATOM 263 CA LEU A 15 -6.835 -0.149 5.734 1.00 0.00 C ATOM 264 C LEU A 15 -5.806 -0.340 4.647 1.00 0.00 C ATOM 265 O LEU A 15 -4.693 0.169 4.741 1.00 0.00 O ATOM 266 CB LEU A 15 -7.216 -1.486 6.347 1.00 0.00 C ATOM 267 CG LEU A 15 -8.333 -1.408 7.379 1.00 0.00 C ATOM 268 CD1 LEU A 15 -8.227 -0.129 8.194 1.00 0.00 C ATOM 269 CD2 LEU A 15 -9.660 -1.474 6.667 1.00 0.00 C ATOM 0 H LEU A 15 -8.769 -0.147 4.973 1.00 0.00 H new ATOM 0 HA LEU A 15 -6.393 0.487 6.501 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -7.521 -2.164 5.550 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -6.334 -1.922 6.816 1.00 0.00 H new ATOM 0 HG LEU A 15 -8.246 -2.247 8.069 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -9.035 -0.095 8.925 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -7.268 -0.106 8.712 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -8.301 0.733 7.530 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -10.468 -1.419 7.397 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -9.742 -0.639 5.972 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -9.731 -2.412 6.117 1.00 0.00 H new ATOM 281 N ARG A 16 -6.184 -1.065 3.611 1.00 0.00 N ATOM 282 CA ARG A 16 -5.269 -1.314 2.501 1.00 0.00 C ATOM 283 C ARG A 16 -4.560 -0.034 2.087 1.00 0.00 C ATOM 284 O ARG A 16 -3.420 -0.054 1.640 1.00 0.00 O ATOM 285 CB ARG A 16 -6.006 -1.907 1.304 1.00 0.00 C ATOM 286 CG ARG A 16 -6.249 -3.405 1.407 1.00 0.00 C ATOM 287 CD ARG A 16 -4.963 -4.167 1.686 1.00 0.00 C ATOM 288 NE ARG A 16 -5.170 -5.612 1.674 1.00 0.00 N ATOM 289 CZ ARG A 16 -4.203 -6.501 1.455 1.00 0.00 C ATOM 290 NH1 ARG A 16 -2.959 -6.098 1.225 1.00 0.00 N ATOM 291 NH2 ARG A 16 -4.480 -7.798 1.468 1.00 0.00 N ATOM 0 H ARG A 16 -7.106 -1.490 3.510 1.00 0.00 H new ATOM 0 HA ARG A 16 -4.526 -2.034 2.843 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -6.965 -1.401 1.193 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -5.432 -1.704 0.400 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -6.969 -3.603 2.201 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -6.692 -3.766 0.479 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -4.215 -3.902 0.939 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -4.566 -3.866 2.655 1.00 0.00 H new ATOM 0 HE ARG A 16 -6.113 -5.962 1.844 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -2.739 -5.102 1.215 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -2.223 -6.784 1.058 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -5.433 -8.114 1.646 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -3.740 -8.479 1.300 1.00 0.00 H new ATOM 305 N ASN A 17 -5.260 1.071 2.248 1.00 0.00 N ATOM 306 CA ASN A 17 -4.749 2.380 1.905 1.00 0.00 C ATOM 307 C ASN A 17 -3.444 2.685 2.644 1.00 0.00 C ATOM 308 O ASN A 17 -2.364 2.512 2.079 1.00 0.00 O ATOM 309 CB ASN A 17 -5.822 3.409 2.216 1.00 0.00 C ATOM 310 CG ASN A 17 -6.458 3.989 0.978 1.00 0.00 C ATOM 311 OD1 ASN A 17 -6.138 3.603 -0.145 1.00 0.00 O ATOM 312 ND2 ASN A 17 -7.370 4.924 1.185 1.00 0.00 N ATOM 0 H ASN A 17 -6.208 1.084 2.624 1.00 0.00 H new ATOM 0 HA ASN A 17 -4.511 2.412 0.842 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -6.594 2.947 2.832 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -5.385 4.215 2.805 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -7.843 5.359 0.393 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -7.600 5.210 2.137 1.00 0.00 H new ATOM 319 N PRO A 18 -3.500 3.142 3.916 1.00 0.00 N ATOM 320 CA PRO A 18 -2.310 3.449 4.676 1.00 0.00 C ATOM 321 C PRO A 18 -1.336 2.298 4.675 1.00 0.00 C ATOM 322 O PRO A 18 -0.140 2.468 4.911 1.00 0.00 O ATOM 323 CB PRO A 18 -2.809 3.716 6.096 1.00 0.00 C ATOM 324 CG PRO A 18 -4.192 3.200 6.103 1.00 0.00 C ATOM 325 CD PRO A 18 -4.685 3.399 4.709 1.00 0.00 C ATOM 0 HA PRO A 18 -1.776 4.298 4.250 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -2.191 3.207 6.836 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -2.781 4.779 6.334 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -4.219 2.147 6.385 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -4.811 3.738 6.821 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -5.494 2.712 4.463 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -5.066 4.408 4.554 1.00 0.00 H new ATOM 333 N ILE A 19 -1.863 1.119 4.408 1.00 0.00 N ATOM 334 CA ILE A 19 -1.034 -0.072 4.376 1.00 0.00 C ATOM 335 C ILE A 19 -0.170 -0.087 3.124 1.00 0.00 C ATOM 336 O ILE A 19 1.003 -0.437 3.173 1.00 0.00 O ATOM 337 CB ILE A 19 -1.880 -1.356 4.462 1.00 0.00 C ATOM 338 CG1 ILE A 19 -2.681 -1.352 5.765 1.00 0.00 C ATOM 339 CG2 ILE A 19 -1.000 -2.596 4.382 1.00 0.00 C ATOM 340 CD1 ILE A 19 -3.458 -2.628 6.014 1.00 0.00 C ATOM 0 H ILE A 19 -2.851 0.960 4.212 1.00 0.00 H new ATOM 0 HA ILE A 19 -0.385 -0.045 5.251 1.00 0.00 H new ATOM 0 HB ILE A 19 -2.567 -1.381 3.616 1.00 0.00 H new ATOM 0 HG12 ILE A 19 -1.999 -1.186 6.599 1.00 0.00 H new ATOM 0 HG13 ILE A 19 -3.376 -0.513 5.750 1.00 0.00 H new ATOM 0 HG21 ILE A 19 -1.622 -3.489 4.445 1.00 0.00 H new ATOM 0 HG22 ILE A 19 -0.458 -2.597 3.436 1.00 0.00 H new ATOM 0 HG23 ILE A 19 -0.288 -2.591 5.208 1.00 0.00 H new ATOM 0 HD11 ILE A 19 -3.999 -2.546 6.957 1.00 0.00 H new ATOM 0 HD12 ILE A 19 -4.167 -2.787 5.201 1.00 0.00 H new ATOM 0 HD13 ILE A 19 -2.768 -3.470 6.063 1.00 0.00 H new ATOM 352 N LEU A 20 -0.755 0.355 2.025 1.00 0.00 N ATOM 353 CA LEU A 20 -0.060 0.446 0.741 1.00 0.00 C ATOM 354 C LEU A 20 1.083 1.393 0.916 1.00 0.00 C ATOM 355 O LEU A 20 2.220 1.119 0.541 1.00 0.00 O ATOM 356 CB LEU A 20 -0.989 0.949 -0.371 1.00 0.00 C ATOM 357 CG LEU A 20 -2.174 0.040 -0.712 1.00 0.00 C ATOM 358 CD1 LEU A 20 -2.414 0.014 -2.215 1.00 0.00 C ATOM 359 CD2 LEU A 20 -1.955 -1.370 -0.180 1.00 0.00 C ATOM 0 H LEU A 20 -1.727 0.663 1.991 1.00 0.00 H new ATOM 0 HA LEU A 20 0.288 -0.543 0.444 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -1.376 1.926 -0.081 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.397 1.096 -1.274 1.00 0.00 H new ATOM 0 HG LEU A 20 -3.061 0.448 -0.227 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -3.260 -0.637 -2.437 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -2.631 1.023 -2.566 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -1.524 -0.363 -2.719 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -2.812 -1.993 -0.437 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -1.054 -1.791 -0.626 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.842 -1.337 0.904 1.00 0.00 H new ATOM 371 N VAL A 21 0.764 2.483 1.575 1.00 0.00 N ATOM 372 CA VAL A 21 1.713 3.478 1.919 1.00 0.00 C ATOM 373 C VAL A 21 2.848 2.828 2.667 1.00 0.00 C ATOM 374 O VAL A 21 4.021 2.964 2.327 1.00 0.00 O ATOM 375 CB VAL A 21 1.040 4.438 2.865 1.00 0.00 C ATOM 376 CG1 VAL A 21 2.064 5.031 3.797 1.00 0.00 C ATOM 377 CG2 VAL A 21 0.257 5.479 2.100 1.00 0.00 C ATOM 0 H VAL A 21 -0.185 2.693 1.886 1.00 0.00 H new ATOM 0 HA VAL A 21 2.081 3.981 1.025 1.00 0.00 H new ATOM 0 HB VAL A 21 0.314 3.906 3.480 1.00 0.00 H new ATOM 0 HG11 VAL A 21 1.575 5.725 4.480 1.00 0.00 H new ATOM 0 HG12 VAL A 21 2.541 4.234 4.368 1.00 0.00 H new ATOM 0 HG13 VAL A 21 2.818 5.563 3.218 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.221 6.163 2.801 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.932 6.038 1.452 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.505 4.989 1.494 1.00 0.00 H new ATOM 387 N PHE A 22 2.440 2.097 3.699 1.00 0.00 N ATOM 388 CA PHE A 22 3.343 1.386 4.554 1.00 0.00 C ATOM 389 C PHE A 22 4.218 0.484 3.713 1.00 0.00 C ATOM 390 O PHE A 22 5.364 0.217 4.050 1.00 0.00 O ATOM 391 CB PHE A 22 2.510 0.595 5.529 1.00 0.00 C ATOM 392 CG PHE A 22 2.996 -0.766 5.683 1.00 0.00 C ATOM 393 CD1 PHE A 22 4.204 -0.989 6.267 1.00 0.00 C ATOM 394 CD2 PHE A 22 2.258 -1.801 5.203 1.00 0.00 C ATOM 395 CE1 PHE A 22 4.691 -2.260 6.379 1.00 0.00 C ATOM 396 CE2 PHE A 22 2.718 -3.085 5.308 1.00 0.00 C ATOM 397 CZ PHE A 22 3.944 -3.322 5.899 1.00 0.00 C ATOM 0 H PHE A 22 1.459 1.990 3.956 1.00 0.00 H new ATOM 0 HA PHE A 22 3.998 2.063 5.102 1.00 0.00 H new ATOM 0 HB2 PHE A 22 2.516 1.094 6.498 1.00 0.00 H new ATOM 0 HB3 PHE A 22 1.475 0.574 5.188 1.00 0.00 H new ATOM 0 HD1 PHE A 22 4.781 -0.157 6.644 1.00 0.00 H new ATOM 0 HD2 PHE A 22 1.303 -1.609 4.736 1.00 0.00 H new ATOM 0 HE1 PHE A 22 5.652 -2.435 6.839 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.127 -3.907 4.932 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.318 -4.331 5.986 1.00 0.00 H new ATOM 407 N LEU A 23 3.672 0.054 2.596 1.00 0.00 N ATOM 408 CA LEU A 23 4.451 -0.797 1.677 1.00 0.00 C ATOM 409 C LEU A 23 5.290 0.072 0.775 1.00 0.00 C ATOM 410 O LEU A 23 6.383 -0.298 0.351 1.00 0.00 O ATOM 411 CB LEU A 23 3.571 -1.664 0.790 1.00 0.00 C ATOM 412 CG LEU A 23 2.860 -2.811 1.486 1.00 0.00 C ATOM 413 CD1 LEU A 23 1.435 -2.406 1.738 1.00 0.00 C ATOM 414 CD2 LEU A 23 2.928 -4.079 0.648 1.00 0.00 C ATOM 0 H LEU A 23 2.720 0.263 2.294 1.00 0.00 H new ATOM 0 HA LEU A 23 5.065 -1.448 2.300 1.00 0.00 H new ATOM 0 HB2 LEU A 23 2.821 -1.027 0.321 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.186 -2.075 -0.010 1.00 0.00 H new ATOM 0 HG LEU A 23 3.351 -3.027 2.435 1.00 0.00 H new ATOM 0 HD11 LEU A 23 0.909 -3.219 2.238 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.415 -1.518 2.370 1.00 0.00 H new ATOM 0 HD13 LEU A 23 0.946 -2.187 0.789 1.00 0.00 H new ATOM 0 HD21 LEU A 23 2.412 -4.886 1.167 1.00 0.00 H new ATOM 0 HD22 LEU A 23 2.450 -3.904 -0.316 1.00 0.00 H new ATOM 0 HD23 LEU A 23 3.970 -4.356 0.492 1.00 0.00 H new ATOM 426 N LYS A 24 4.739 1.227 0.487 1.00 0.00 N ATOM 427 CA LYS A 24 5.362 2.197 -0.368 1.00 0.00 C ATOM 428 C LYS A 24 6.618 2.733 0.274 1.00 0.00 C ATOM 429 O LYS A 24 7.656 2.877 -0.367 1.00 0.00 O ATOM 430 CB LYS A 24 4.348 3.301 -0.621 1.00 0.00 C ATOM 431 CG LYS A 24 3.898 3.359 -2.053 1.00 0.00 C ATOM 432 CD LYS A 24 2.476 2.849 -2.189 1.00 0.00 C ATOM 433 CE LYS A 24 2.283 2.080 -3.485 1.00 0.00 C ATOM 434 NZ LYS A 24 0.933 2.305 -4.071 1.00 0.00 N ATOM 0 H LYS A 24 3.831 1.520 0.848 1.00 0.00 H new ATOM 0 HA LYS A 24 5.660 1.747 -1.315 1.00 0.00 H new ATOM 0 HB2 LYS A 24 3.481 3.147 0.022 1.00 0.00 H new ATOM 0 HB3 LYS A 24 4.785 4.260 -0.343 1.00 0.00 H new ATOM 0 HG2 LYS A 24 3.958 4.385 -2.417 1.00 0.00 H new ATOM 0 HG3 LYS A 24 4.565 2.761 -2.674 1.00 0.00 H new ATOM 0 HD2 LYS A 24 2.237 2.205 -1.343 1.00 0.00 H new ATOM 0 HD3 LYS A 24 1.782 3.689 -2.156 1.00 0.00 H new ATOM 0 HE2 LYS A 24 3.045 2.383 -4.203 1.00 0.00 H new ATOM 0 HE3 LYS A 24 2.425 1.015 -3.299 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 0.843 1.762 -4.954 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 0.205 1.993 -3.397 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 0.806 3.317 -4.272 1.00 0.00 H new ATOM 448 N THR A 25 6.500 2.999 1.555 1.00 0.00 N ATOM 449 CA THR A 25 7.592 3.501 2.352 1.00 0.00 C ATOM 450 C THR A 25 8.622 2.407 2.576 1.00 0.00 C ATOM 451 O THR A 25 9.821 2.631 2.447 1.00 0.00 O ATOM 452 CB THR A 25 7.065 4.000 3.694 1.00 0.00 C ATOM 453 OG1 THR A 25 8.127 4.219 4.605 1.00 0.00 O ATOM 454 CG2 THR A 25 6.089 3.039 4.345 1.00 0.00 C ATOM 0 H THR A 25 5.633 2.871 2.077 1.00 0.00 H new ATOM 0 HA THR A 25 8.066 4.328 1.823 1.00 0.00 H new ATOM 0 HB THR A 25 6.543 4.931 3.471 1.00 0.00 H new ATOM 0 HG1 THR A 25 7.766 4.540 5.458 1.00 0.00 H new ATOM 0 HG21 THR A 25 5.751 3.452 5.296 1.00 0.00 H new ATOM 0 HG22 THR A 25 5.232 2.891 3.689 1.00 0.00 H new ATOM 0 HG23 THR A 25 6.582 2.083 4.519 1.00 0.00 H new ATOM 462 N ARG A 26 8.148 1.211 2.895 1.00 0.00 N ATOM 463 CA ARG A 26 9.044 0.089 3.109 1.00 0.00 C ATOM 464 C ARG A 26 9.861 -0.153 1.850 1.00 0.00 C ATOM 465 O ARG A 26 11.057 -0.418 1.900 1.00 0.00 O ATOM 466 CB ARG A 26 8.228 -1.150 3.439 1.00 0.00 C ATOM 467 CG ARG A 26 7.634 -1.147 4.842 1.00 0.00 C ATOM 468 CD ARG A 26 8.619 -0.638 5.882 1.00 0.00 C ATOM 469 NE ARG A 26 8.051 -0.659 7.228 1.00 0.00 N ATOM 470 CZ ARG A 26 7.838 -1.772 7.928 1.00 0.00 C ATOM 471 NH1 ARG A 26 8.152 -2.955 7.417 1.00 0.00 N ATOM 472 NH2 ARG A 26 7.309 -1.700 9.142 1.00 0.00 N ATOM 0 H ARG A 26 7.158 0.996 3.010 1.00 0.00 H new ATOM 0 HA ARG A 26 9.717 0.309 3.937 1.00 0.00 H new ATOM 0 HB2 ARG A 26 7.420 -1.244 2.714 1.00 0.00 H new ATOM 0 HB3 ARG A 26 8.861 -2.030 3.326 1.00 0.00 H new ATOM 0 HG2 ARG A 26 6.740 -0.523 4.855 1.00 0.00 H new ATOM 0 HG3 ARG A 26 7.321 -2.158 5.104 1.00 0.00 H new ATOM 0 HD2 ARG A 26 9.520 -1.251 5.859 1.00 0.00 H new ATOM 0 HD3 ARG A 26 8.919 0.379 5.631 1.00 0.00 H new ATOM 0 HE ARG A 26 7.803 0.232 7.657 1.00 0.00 H new ATOM 0 HH11 ARG A 26 8.559 -3.016 6.484 1.00 0.00 H new ATOM 0 HH12 ARG A 26 7.987 -3.804 7.957 1.00 0.00 H new ATOM 0 HH21 ARG A 26 7.065 -0.793 9.539 1.00 0.00 H new ATOM 0 HH22 ARG A 26 7.146 -2.552 9.678 1.00 0.00 H new ATOM 486 N VAL A 27 9.178 -0.020 0.727 1.00 0.00 N ATOM 487 CA VAL A 27 9.752 -0.184 -0.589 1.00 0.00 C ATOM 488 C VAL A 27 10.601 1.030 -0.949 1.00 0.00 C ATOM 489 O VAL A 27 11.456 0.969 -1.825 1.00 0.00 O ATOM 490 CB VAL A 27 8.605 -0.319 -1.599 1.00 0.00 C ATOM 491 CG1 VAL A 27 8.962 0.298 -2.929 1.00 0.00 C ATOM 492 CG2 VAL A 27 8.195 -1.774 -1.753 1.00 0.00 C ATOM 0 H VAL A 27 8.185 0.211 0.709 1.00 0.00 H new ATOM 0 HA VAL A 27 10.386 -1.070 -0.607 1.00 0.00 H new ATOM 0 HB VAL A 27 7.749 0.233 -1.210 1.00 0.00 H new ATOM 0 HG11 VAL A 27 8.126 0.184 -3.619 1.00 0.00 H new ATOM 0 HG12 VAL A 27 9.177 1.358 -2.792 1.00 0.00 H new ATOM 0 HG13 VAL A 27 9.841 -0.201 -3.337 1.00 0.00 H new ATOM 0 HG21 VAL A 27 7.380 -1.848 -2.473 1.00 0.00 H new ATOM 0 HG22 VAL A 27 9.046 -2.356 -2.106 1.00 0.00 H new ATOM 0 HG23 VAL A 27 7.864 -2.163 -0.790 1.00 0.00 H new ATOM 502 N LEU A 28 10.335 2.126 -0.252 1.00 0.00 N ATOM 503 CA LEU A 28 11.015 3.376 -0.442 1.00 0.00 C ATOM 504 C LEU A 28 12.317 3.340 0.310 1.00 0.00 C ATOM 505 O LEU A 28 13.380 3.603 -0.235 1.00 0.00 O ATOM 506 CB LEU A 28 10.091 4.504 0.056 1.00 0.00 C ATOM 507 CG LEU A 28 10.457 5.165 1.387 1.00 0.00 C ATOM 508 CD1 LEU A 28 11.848 5.783 1.341 1.00 0.00 C ATOM 509 CD2 LEU A 28 9.425 6.222 1.761 1.00 0.00 C ATOM 0 H LEU A 28 9.621 2.159 0.476 1.00 0.00 H new ATOM 0 HA LEU A 28 11.243 3.555 -1.493 1.00 0.00 H new ATOM 0 HB2 LEU A 28 10.059 5.279 -0.710 1.00 0.00 H new ATOM 0 HB3 LEU A 28 9.082 4.101 0.144 1.00 0.00 H new ATOM 0 HG LEU A 28 10.460 4.387 2.150 1.00 0.00 H new ATOM 0 HD11 LEU A 28 12.074 6.243 2.303 1.00 0.00 H new ATOM 0 HD12 LEU A 28 12.584 5.008 1.128 1.00 0.00 H new ATOM 0 HD13 LEU A 28 11.884 6.541 0.559 1.00 0.00 H new ATOM 0 HD21 LEU A 28 9.702 6.681 2.710 1.00 0.00 H new ATOM 0 HD22 LEU A 28 9.389 6.986 0.985 1.00 0.00 H new ATOM 0 HD23 LEU A 28 8.444 5.756 1.856 1.00 0.00 H new ATOM 521 N LYS A 29 12.204 2.970 1.565 1.00 0.00 N ATOM 522 CA LYS A 29 13.355 2.853 2.438 1.00 0.00 C ATOM 523 C LYS A 29 14.218 1.711 1.960 1.00 0.00 C ATOM 524 O LYS A 29 15.428 1.690 2.169 1.00 0.00 O ATOM 525 CB LYS A 29 12.929 2.657 3.901 1.00 0.00 C ATOM 526 CG LYS A 29 12.323 1.294 4.201 1.00 0.00 C ATOM 527 CD LYS A 29 11.958 1.159 5.671 1.00 0.00 C ATOM 528 CE LYS A 29 13.067 0.488 6.465 1.00 0.00 C ATOM 529 NZ LYS A 29 12.711 -0.907 6.850 1.00 0.00 N ATOM 0 H LYS A 29 11.315 2.742 2.011 1.00 0.00 H new ATOM 0 HA LYS A 29 13.930 3.778 2.400 1.00 0.00 H new ATOM 0 HB2 LYS A 29 13.798 2.804 4.543 1.00 0.00 H new ATOM 0 HB3 LYS A 29 12.205 3.429 4.163 1.00 0.00 H new ATOM 0 HG2 LYS A 29 11.433 1.147 3.589 1.00 0.00 H new ATOM 0 HG3 LYS A 29 13.031 0.512 3.927 1.00 0.00 H new ATOM 0 HD2 LYS A 29 11.757 2.146 6.088 1.00 0.00 H new ATOM 0 HD3 LYS A 29 11.040 0.579 5.766 1.00 0.00 H new ATOM 0 HE2 LYS A 29 13.982 0.479 5.873 1.00 0.00 H new ATOM 0 HE3 LYS A 29 13.274 1.071 7.363 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 13.494 -1.329 7.390 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 11.852 -0.897 7.436 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 12.539 -1.470 5.993 1.00 0.00 H new ATOM 543 N ARG A 30 13.577 0.792 1.264 1.00 0.00 N ATOM 544 CA ARG A 30 14.236 -0.339 0.683 1.00 0.00 C ATOM 545 C ARG A 30 14.877 0.101 -0.609 1.00 0.00 C ATOM 546 O ARG A 30 15.939 -0.375 -0.992 1.00 0.00 O ATOM 547 CB ARG A 30 13.209 -1.424 0.442 1.00 0.00 C ATOM 548 CG ARG A 30 12.973 -2.286 1.655 1.00 0.00 C ATOM 549 CD ARG A 30 13.460 -3.713 1.451 1.00 0.00 C ATOM 550 NE ARG A 30 12.779 -4.374 0.338 1.00 0.00 N ATOM 551 CZ ARG A 30 13.282 -4.476 -0.894 1.00 0.00 C ATOM 552 NH1 ARG A 30 14.467 -3.955 -1.186 1.00 0.00 N ATOM 553 NH2 ARG A 30 12.592 -5.101 -1.838 1.00 0.00 N ATOM 0 H ARG A 30 12.572 0.819 1.090 1.00 0.00 H new ATOM 0 HA ARG A 30 15.008 -0.733 1.343 1.00 0.00 H new ATOM 0 HB2 ARG A 30 12.268 -0.966 0.139 1.00 0.00 H new ATOM 0 HB3 ARG A 30 13.538 -2.052 -0.386 1.00 0.00 H new ATOM 0 HG2 ARG A 30 13.483 -1.849 2.514 1.00 0.00 H new ATOM 0 HG3 ARG A 30 11.908 -2.297 1.889 1.00 0.00 H new ATOM 0 HD2 ARG A 30 14.534 -3.706 1.265 1.00 0.00 H new ATOM 0 HD3 ARG A 30 13.299 -4.285 2.365 1.00 0.00 H new ATOM 0 HE ARG A 30 11.861 -4.783 0.515 1.00 0.00 H new ATOM 0 HH11 ARG A 30 15.003 -3.471 -0.466 1.00 0.00 H new ATOM 0 HH12 ARG A 30 14.842 -4.039 -2.131 1.00 0.00 H new ATOM 0 HH21 ARG A 30 11.679 -5.502 -1.622 1.00 0.00 H new ATOM 0 HH22 ARG A 30 12.974 -5.181 -2.781 1.00 0.00 H new ATOM 567 N TRP A 31 14.223 1.069 -1.237 1.00 0.00 N ATOM 568 CA TRP A 31 14.668 1.672 -2.432 1.00 0.00 C ATOM 569 C TRP A 31 15.855 2.536 -2.089 1.00 0.00 C ATOM 570 O TRP A 31 16.869 2.525 -2.775 1.00 0.00 O ATOM 571 CB TRP A 31 13.528 2.486 -2.974 1.00 0.00 C ATOM 572 CG TRP A 31 13.170 2.043 -4.296 1.00 0.00 C ATOM 573 CD1 TRP A 31 12.239 1.169 -4.614 1.00 0.00 C ATOM 574 CD2 TRP A 31 13.803 2.425 -5.456 1.00 0.00 C ATOM 575 NE1 TRP A 31 12.217 0.983 -5.966 1.00 0.00 N ATOM 576 CE2 TRP A 31 13.192 1.769 -6.511 1.00 0.00 C ATOM 577 CE3 TRP A 31 14.826 3.283 -5.665 1.00 0.00 C ATOM 578 CZ2 TRP A 31 13.591 1.952 -7.815 1.00 0.00 C ATOM 579 CZ3 TRP A 31 15.258 3.493 -6.961 1.00 0.00 C ATOM 580 CH2 TRP A 31 14.633 2.825 -8.035 1.00 0.00 C ATOM 0 H TRP A 31 13.341 1.451 -0.896 1.00 0.00 H new ATOM 0 HA TRP A 31 14.971 0.946 -3.186 1.00 0.00 H new ATOM 0 HB2 TRP A 31 12.667 2.402 -2.311 1.00 0.00 H new ATOM 0 HB3 TRP A 31 13.807 3.539 -3.001 1.00 0.00 H new ATOM 0 HD1 TRP A 31 11.588 0.672 -3.909 1.00 0.00 H new ATOM 0 HE1 TRP A 31 11.585 0.367 -6.478 1.00 0.00 H new ATOM 0 HE3 TRP A 31 15.296 3.794 -4.837 1.00 0.00 H new ATOM 0 HZ2 TRP A 31 13.108 1.434 -8.630 1.00 0.00 H new ATOM 0 HZ3 TRP A 31 16.077 4.171 -7.152 1.00 0.00 H new ATOM 0 HH2 TRP A 31 14.977 3.001 -9.044 1.00 0.00 H new ATOM 591 N ARG A 32 15.733 3.234 -0.958 1.00 0.00 N ATOM 592 CA ARG A 32 16.795 4.057 -0.441 1.00 0.00 C ATOM 593 C ARG A 32 18.002 3.180 -0.194 1.00 0.00 C ATOM 594 O ARG A 32 19.128 3.483 -0.572 1.00 0.00 O ATOM 595 CB ARG A 32 16.306 4.601 0.869 1.00 0.00 C ATOM 596 CG ARG A 32 15.100 5.506 0.724 1.00 0.00 C ATOM 597 CD ARG A 32 15.498 6.865 0.220 1.00 0.00 C ATOM 598 NE ARG A 32 16.348 7.584 1.167 1.00 0.00 N ATOM 599 CZ ARG A 32 16.122 8.831 1.584 1.00 0.00 C ATOM 600 NH1 ARG A 32 15.074 9.515 1.139 1.00 0.00 N ATOM 601 NH2 ARG A 32 16.951 9.396 2.451 1.00 0.00 N ATOM 0 H ARG A 32 14.889 3.235 -0.385 1.00 0.00 H new ATOM 0 HA ARG A 32 17.065 4.858 -1.129 1.00 0.00 H new ATOM 0 HB2 ARG A 32 16.053 3.771 1.528 1.00 0.00 H new ATOM 0 HB3 ARG A 32 17.113 5.155 1.349 1.00 0.00 H new ATOM 0 HG2 ARG A 32 14.384 5.055 0.036 1.00 0.00 H new ATOM 0 HG3 ARG A 32 14.598 5.605 1.687 1.00 0.00 H new ATOM 0 HD2 ARG A 32 16.025 6.758 -0.728 1.00 0.00 H new ATOM 0 HD3 ARG A 32 14.602 7.453 0.022 1.00 0.00 H new ATOM 0 HE ARG A 32 17.168 7.101 1.533 1.00 0.00 H new ATOM 0 HH11 ARG A 32 14.432 9.087 0.472 1.00 0.00 H new ATOM 0 HH12 ARG A 32 14.911 10.468 1.465 1.00 0.00 H new ATOM 0 HH21 ARG A 32 17.758 8.877 2.797 1.00 0.00 H new ATOM 0 HH22 ARG A 32 16.781 10.349 2.772 1.00 0.00 H new ATOM 615 N LEU A 33 17.693 2.072 0.449 1.00 0.00 N ATOM 616 CA LEU A 33 18.614 1.040 0.810 1.00 0.00 C ATOM 617 C LEU A 33 19.180 0.382 -0.410 1.00 0.00 C ATOM 618 O LEU A 33 20.364 0.067 -0.497 1.00 0.00 O ATOM 619 CB LEU A 33 17.778 0.043 1.579 1.00 0.00 C ATOM 620 CG LEU A 33 17.577 0.356 3.046 1.00 0.00 C ATOM 621 CD1 LEU A 33 18.288 -0.652 3.933 1.00 0.00 C ATOM 622 CD2 LEU A 33 18.030 1.772 3.347 1.00 0.00 C ATOM 0 H LEU A 33 16.739 1.867 0.745 1.00 0.00 H new ATOM 0 HA LEU A 33 19.456 1.428 1.384 1.00 0.00 H new ATOM 0 HB2 LEU A 33 16.800 -0.028 1.103 1.00 0.00 H new ATOM 0 HB3 LEU A 33 18.246 -0.938 1.495 1.00 0.00 H new ATOM 0 HG LEU A 33 16.512 0.281 3.267 1.00 0.00 H new ATOM 0 HD11 LEU A 33 18.122 -0.396 4.980 1.00 0.00 H new ATOM 0 HD12 LEU A 33 17.896 -1.650 3.737 1.00 0.00 H new ATOM 0 HD13 LEU A 33 19.357 -0.634 3.720 1.00 0.00 H new ATOM 0 HD21 LEU A 33 17.880 1.985 4.405 1.00 0.00 H new ATOM 0 HD22 LEU A 33 19.087 1.876 3.102 1.00 0.00 H new ATOM 0 HD23 LEU A 33 17.449 2.475 2.750 1.00 0.00 H new ATOM 634 N PHE A 34 18.293 0.200 -1.347 1.00 0.00 N ATOM 635 CA PHE A 34 18.620 -0.417 -2.614 1.00 0.00 C ATOM 636 C PHE A 34 19.341 0.566 -3.482 1.00 0.00 C ATOM 637 O PHE A 34 20.033 0.212 -4.437 1.00 0.00 O ATOM 638 CB PHE A 34 17.361 -0.902 -3.278 1.00 0.00 C ATOM 639 CG PHE A 34 17.205 -2.348 -3.102 1.00 0.00 C ATOM 640 CD1 PHE A 34 17.562 -2.898 -1.903 1.00 0.00 C ATOM 641 CD2 PHE A 34 16.746 -3.149 -4.114 1.00 0.00 C ATOM 642 CE1 PHE A 34 17.464 -4.246 -1.698 1.00 0.00 C ATOM 643 CE2 PHE A 34 16.643 -4.504 -3.930 1.00 0.00 C ATOM 644 CZ PHE A 34 17.003 -5.063 -2.714 1.00 0.00 C ATOM 0 H PHE A 34 17.315 0.475 -1.259 1.00 0.00 H new ATOM 0 HA PHE A 34 19.274 -1.273 -2.450 1.00 0.00 H new ATOM 0 HB2 PHE A 34 16.499 -0.385 -2.856 1.00 0.00 H new ATOM 0 HB3 PHE A 34 17.389 -0.661 -4.341 1.00 0.00 H new ATOM 0 HD1 PHE A 34 17.925 -2.261 -1.110 1.00 0.00 H new ATOM 0 HD2 PHE A 34 16.464 -2.712 -5.060 1.00 0.00 H new ATOM 0 HE1 PHE A 34 17.746 -4.671 -0.746 1.00 0.00 H new ATOM 0 HE2 PHE A 34 16.283 -5.134 -4.730 1.00 0.00 H new ATOM 0 HZ PHE A 34 16.924 -6.129 -2.561 1.00 0.00 H new ATOM 654 N SER A 35 19.176 1.807 -3.108 1.00 0.00 N ATOM 655 CA SER A 35 19.828 2.905 -3.830 1.00 0.00 C ATOM 656 C SER A 35 21.136 3.286 -3.153 1.00 0.00 C ATOM 657 O SER A 35 22.092 3.690 -3.815 1.00 0.00 O ATOM 658 CB SER A 35 18.929 4.144 -3.950 1.00 0.00 C ATOM 659 OG SER A 35 18.837 4.572 -5.297 1.00 0.00 O ATOM 0 H SER A 35 18.603 2.098 -2.316 1.00 0.00 H new ATOM 0 HA SER A 35 20.028 2.542 -4.838 1.00 0.00 H new ATOM 0 HB2 SER A 35 17.934 3.915 -3.568 1.00 0.00 H new ATOM 0 HB3 SER A 35 19.329 4.950 -3.335 1.00 0.00 H new ATOM 0 HG SER A 35 18.258 5.361 -5.351 1.00 0.00 H new ATOM 665 N LYS A 36 21.176 3.151 -1.834 1.00 0.00 N ATOM 666 CA LYS A 36 22.378 3.483 -1.077 1.00 0.00 C ATOM 667 C LYS A 36 23.413 2.372 -1.186 1.00 0.00 C ATOM 668 O LYS A 36 24.608 2.590 -0.987 1.00 0.00 O ATOM 669 CB LYS A 36 22.020 3.760 0.385 1.00 0.00 C ATOM 670 CG LYS A 36 22.017 2.535 1.290 1.00 0.00 C ATOM 671 CD LYS A 36 21.732 2.913 2.737 1.00 0.00 C ATOM 672 CE LYS A 36 20.474 3.762 2.860 1.00 0.00 C ATOM 673 NZ LYS A 36 20.770 5.219 2.762 1.00 0.00 N ATOM 0 H LYS A 36 20.396 2.816 -1.268 1.00 0.00 H new ATOM 0 HA LYS A 36 22.818 4.386 -1.501 1.00 0.00 H new ATOM 0 HB2 LYS A 36 22.727 4.487 0.785 1.00 0.00 H new ATOM 0 HB3 LYS A 36 21.033 4.222 0.421 1.00 0.00 H new ATOM 0 HG2 LYS A 36 21.265 1.826 0.943 1.00 0.00 H new ATOM 0 HG3 LYS A 36 22.982 2.032 1.227 1.00 0.00 H new ATOM 0 HD2 LYS A 36 21.620 2.008 3.334 1.00 0.00 H new ATOM 0 HD3 LYS A 36 22.582 3.461 3.144 1.00 0.00 H new ATOM 0 HE2 LYS A 36 19.770 3.482 2.076 1.00 0.00 H new ATOM 0 HE3 LYS A 36 19.989 3.554 3.814 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 20.469 5.694 3.637 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 21.792 5.357 2.627 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 20.256 5.624 1.953 1.00 0.00 H new ATOM 687 N HIS A 37 22.937 1.186 -1.516 1.00 0.00 N ATOM 688 CA HIS A 37 23.786 0.022 -1.669 1.00 0.00 C ATOM 689 C HIS A 37 24.563 0.104 -2.976 1.00 0.00 C ATOM 690 O HIS A 37 25.794 0.157 -2.983 1.00 0.00 O ATOM 691 CB HIS A 37 22.913 -1.238 -1.599 1.00 0.00 C ATOM 692 CG HIS A 37 23.071 -2.204 -2.727 1.00 0.00 C ATOM 693 ND1 HIS A 37 22.410 -2.278 -3.896 1.00 0.00 N flip ATOM 694 CD2 HIS A 37 23.957 -3.259 -2.714 1.00 0.00 C flip ATOM 695 CE1 HIS A 37 22.895 -3.371 -4.571 1.00 0.00 C flip ATOM 696 NE2 HIS A 37 23.829 -3.946 -3.837 1.00 0.00 N flip ATOM 0 H HIS A 37 21.948 1.003 -1.686 1.00 0.00 H new ATOM 0 HA HIS A 37 24.520 -0.019 -0.864 1.00 0.00 H new ATOM 0 HB2 HIS A 37 23.134 -1.758 -0.667 1.00 0.00 H new ATOM 0 HB3 HIS A 37 21.868 -0.931 -1.553 1.00 0.00 H new ATOM 0 HD2 HIS A 37 24.646 -3.488 -1.915 1.00 0.00 H new ATOM 0 HE1 HIS A 37 22.566 -3.706 -5.544 1.00 0.00 H new ATOM 0 HE2 HIS A 37 24.361 -4.778 -4.092 1.00 0.00 H new ATOM 705 N GLU A 38 23.830 0.128 -4.072 1.00 0.00 N ATOM 706 CA GLU A 38 24.437 0.218 -5.396 1.00 0.00 C ATOM 707 C GLU A 38 24.030 1.512 -6.097 1.00 0.00 C ATOM 708 O GLU A 38 24.764 1.946 -7.010 1.00 0.00 O ATOM 709 CB GLU A 38 24.060 -0.995 -6.255 1.00 0.00 C ATOM 710 CG GLU A 38 22.627 -0.979 -6.773 1.00 0.00 C ATOM 711 CD GLU A 38 22.535 -1.355 -8.240 1.00 0.00 C ATOM 712 OE1 GLU A 38 23.321 -0.810 -9.043 1.00 0.00 O ATOM 713 OE2 GLU A 38 21.678 -2.195 -8.583 1.00 0.00 O ATOM 714 OXT GLU A 38 22.980 2.079 -5.729 1.00 0.00 O ATOM 0 H GLU A 38 22.811 0.087 -4.077 1.00 0.00 H new ATOM 0 HA GLU A 38 25.519 0.224 -5.265 1.00 0.00 H new ATOM 0 HB2 GLU A 38 24.740 -1.048 -7.105 1.00 0.00 H new ATOM 0 HB3 GLU A 38 24.211 -1.901 -5.669 1.00 0.00 H new ATOM 0 HG2 GLU A 38 22.024 -1.671 -6.185 1.00 0.00 H new ATOM 0 HG3 GLU A 38 22.203 0.015 -6.629 1.00 0.00 H new