USER MOD reduce.3.24.130724 H: found=0, std=0, add=203, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 203 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 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 MET CE :methyl 173:sc= 0 (180deg=-0.0487) USER MOD Single : A 15 THR OG1 : rot 35:sc= 0.1 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 ASN : amide:sc= 1.18 K(o=1.2,f=-7.9!) USER MOD Single : A 21 HIS : no HD1:sc= -0.0108 X(o=-0.011,f=-0.28) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= 0.279 X(o=0.28,f=-0.038) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 GLN : amide:sc= 1.14 K(o=1.1,f=0) USER MOD ----------------------------------------------------------------- ATOM 58 N PRO A 4 -14.528 -2.844 -24.944 1.00 0.00 N ATOM 59 CA PRO A 4 -15.591 -3.724 -24.455 1.00 0.00 C ATOM 60 C PRO A 4 -15.249 -4.471 -23.155 1.00 0.00 C ATOM 61 O PRO A 4 -14.172 -5.056 -23.006 1.00 0.00 O ATOM 62 CB PRO A 4 -15.890 -4.694 -25.602 1.00 0.00 C ATOM 63 CG PRO A 4 -15.545 -3.859 -26.832 1.00 0.00 C ATOM 64 CD PRO A 4 -14.315 -3.082 -26.366 1.00 0.00 C ATOM 0 HA PRO A 4 -16.460 -3.126 -24.181 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -15.282 -5.597 -25.540 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -16.933 -5.011 -25.605 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -15.327 -4.483 -27.699 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -16.362 -3.195 -27.115 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -13.402 -3.652 -26.537 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -14.212 -2.144 -26.911 1.00 0.00 H new ATOM 72 N GLY A 5 -16.199 -4.460 -22.218 1.00 0.00 N ATOM 73 CA GLY A 5 -16.141 -5.178 -20.938 1.00 0.00 C ATOM 74 C GLY A 5 -15.383 -4.487 -19.798 1.00 0.00 C ATOM 75 O GLY A 5 -15.547 -4.896 -18.649 1.00 0.00 O ATOM 0 H GLY A 5 -17.064 -3.931 -22.332 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -17.162 -5.364 -20.605 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -15.681 -6.150 -21.113 1.00 0.00 H new ATOM 79 N TRP A 6 -14.583 -3.448 -20.063 1.00 0.00 N ATOM 80 CA TRP A 6 -13.794 -2.749 -19.036 1.00 0.00 C ATOM 81 C TRP A 6 -14.633 -1.794 -18.165 1.00 0.00 C ATOM 82 O TRP A 6 -15.522 -1.089 -18.649 1.00 0.00 O ATOM 83 CB TRP A 6 -12.617 -2.011 -19.678 1.00 0.00 C ATOM 84 CG TRP A 6 -11.569 -2.880 -20.306 1.00 0.00 C ATOM 85 CD1 TRP A 6 -11.522 -3.193 -21.617 1.00 0.00 C ATOM 86 CD2 TRP A 6 -10.437 -3.580 -19.694 1.00 0.00 C ATOM 87 NE1 TRP A 6 -10.440 -4.006 -21.876 1.00 0.00 N ATOM 88 CE2 TRP A 6 -9.762 -4.312 -20.719 1.00 0.00 C ATOM 89 CE3 TRP A 6 -9.907 -3.680 -18.387 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -8.667 -5.144 -20.457 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -8.775 -4.479 -18.121 1.00 0.00 C ATOM 92 CH2 TRP A 6 -8.165 -5.221 -19.148 1.00 0.00 C ATOM 0 H TRP A 6 -14.462 -3.065 -21.000 1.00 0.00 H new ATOM 0 HA TRP A 6 -13.413 -3.516 -18.361 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -13.007 -1.336 -20.440 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -12.141 -1.392 -18.917 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -12.231 -2.855 -22.358 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -10.176 -4.337 -22.804 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -10.376 -3.137 -17.580 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -8.214 -5.719 -21.251 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -8.373 -4.521 -17.119 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -7.313 -5.848 -18.931 1.00 0.00 H new ATOM 103 N GLU A 7 -14.307 -1.745 -16.875 1.00 0.00 N ATOM 104 CA GLU A 7 -14.961 -0.958 -15.823 1.00 0.00 C ATOM 105 C GLU A 7 -13.917 -0.427 -14.819 1.00 0.00 C ATOM 106 O GLU A 7 -12.982 -1.148 -14.456 1.00 0.00 O ATOM 107 CB GLU A 7 -15.994 -1.865 -15.124 1.00 0.00 C ATOM 108 CG GLU A 7 -16.819 -1.166 -14.034 1.00 0.00 C ATOM 109 CD GLU A 7 -17.655 -2.171 -13.217 1.00 0.00 C ATOM 110 OE1 GLU A 7 -17.068 -3.021 -12.500 1.00 0.00 O ATOM 111 OE2 GLU A 7 -18.910 -2.107 -13.263 1.00 0.00 O ATOM 0 H GLU A 7 -13.526 -2.290 -16.509 1.00 0.00 H new ATOM 0 HA GLU A 7 -15.464 -0.092 -16.253 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -16.674 -2.266 -15.875 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -15.473 -2.713 -14.680 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -16.152 -0.621 -13.367 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -17.480 -0.431 -14.493 1.00 0.00 H new ATOM 118 N LYS A 8 -14.080 0.813 -14.333 1.00 0.00 N ATOM 119 CA LYS A 8 -13.259 1.376 -13.245 1.00 0.00 C ATOM 120 C LYS A 8 -13.604 0.732 -11.902 1.00 0.00 C ATOM 121 O LYS A 8 -14.778 0.608 -11.540 1.00 0.00 O ATOM 122 CB LYS A 8 -13.415 2.902 -13.154 1.00 0.00 C ATOM 123 CG LYS A 8 -12.544 3.580 -14.214 1.00 0.00 C ATOM 124 CD LYS A 8 -12.788 5.093 -14.313 1.00 0.00 C ATOM 125 CE LYS A 8 -12.267 5.818 -13.064 1.00 0.00 C ATOM 126 NZ LYS A 8 -12.526 7.280 -13.127 1.00 0.00 N ATOM 0 H LYS A 8 -14.788 1.458 -14.684 1.00 0.00 H new ATOM 0 HA LYS A 8 -12.218 1.152 -13.480 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -14.459 3.179 -13.298 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -13.128 3.247 -12.161 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -11.494 3.401 -13.982 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -12.739 3.122 -15.184 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -12.292 5.487 -15.200 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -13.854 5.286 -14.431 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -12.744 5.402 -12.177 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -11.196 5.643 -12.962 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -12.160 7.735 -12.266 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -12.050 7.681 -13.960 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -13.550 7.448 -13.199 1.00 0.00 H new ATOM 140 N ARG A 9 -12.569 0.359 -11.156 1.00 0.00 N ATOM 141 CA ARG A 9 -12.658 -0.366 -9.874 1.00 0.00 C ATOM 142 C ARG A 9 -11.588 0.099 -8.877 1.00 0.00 C ATOM 143 O ARG A 9 -10.522 0.558 -9.279 1.00 0.00 O ATOM 144 CB ARG A 9 -12.584 -1.872 -10.190 1.00 0.00 C ATOM 145 CG ARG A 9 -13.036 -2.762 -9.022 1.00 0.00 C ATOM 146 CD ARG A 9 -13.284 -4.209 -9.470 1.00 0.00 C ATOM 147 NE ARG A 9 -14.501 -4.335 -10.302 1.00 0.00 N ATOM 148 CZ ARG A 9 -15.142 -5.453 -10.590 1.00 0.00 C ATOM 149 NH1 ARG A 9 -14.741 -6.618 -10.163 1.00 0.00 N ATOM 150 NH2 ARG A 9 -16.216 -5.420 -11.322 1.00 0.00 N ATOM 0 H ARG A 9 -11.606 0.556 -11.429 1.00 0.00 H new ATOM 0 HA ARG A 9 -13.603 -0.151 -9.376 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -13.205 -2.084 -11.061 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -11.560 -2.130 -10.459 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -12.277 -2.749 -8.240 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -13.949 -2.355 -8.587 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -12.422 -4.566 -10.034 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -13.378 -4.848 -8.592 1.00 0.00 H new ATOM 0 HE ARG A 9 -14.883 -3.473 -10.692 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -13.904 -6.689 -9.584 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -15.264 -7.459 -10.408 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -16.565 -4.529 -11.675 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -16.709 -6.285 -11.543 1.00 0.00 H new ATOM 164 N MET A 10 -11.884 0.032 -7.577 1.00 0.00 N ATOM 165 CA MET A 10 -10.974 0.437 -6.491 1.00 0.00 C ATOM 166 C MET A 10 -10.346 -0.739 -5.728 1.00 0.00 C ATOM 167 O MET A 10 -11.021 -1.725 -5.422 1.00 0.00 O ATOM 168 CB MET A 10 -11.681 1.394 -5.519 1.00 0.00 C ATOM 169 CG MET A 10 -12.041 2.722 -6.196 1.00 0.00 C ATOM 170 SD MET A 10 -12.847 3.948 -5.125 1.00 0.00 S ATOM 171 CE MET A 10 -11.458 4.418 -4.055 1.00 0.00 C ATOM 0 H MET A 10 -12.782 -0.312 -7.237 1.00 0.00 H new ATOM 0 HA MET A 10 -10.146 0.954 -6.977 1.00 0.00 H new ATOM 0 HB2 MET A 10 -12.587 0.922 -5.137 1.00 0.00 H new ATOM 0 HB3 MET A 10 -11.036 1.585 -4.662 1.00 0.00 H new ATOM 0 HG2 MET A 10 -11.130 3.162 -6.602 1.00 0.00 H new ATOM 0 HG3 MET A 10 -12.698 2.514 -7.040 1.00 0.00 H new ATOM 0 HE1 MET A 10 -11.754 5.254 -3.421 1.00 0.00 H new ATOM 0 HE2 MET A 10 -11.177 3.570 -3.430 1.00 0.00 H new ATOM 0 HE3 MET A 10 -10.608 4.712 -4.671 1.00 0.00 H new ATOM 181 N PHE A 11 -9.061 -0.616 -5.385 1.00 0.00 N ATOM 182 CA PHE A 11 -8.350 -1.517 -4.472 1.00 0.00 C ATOM 183 C PHE A 11 -8.704 -1.182 -3.010 1.00 0.00 C ATOM 184 O PHE A 11 -9.125 -0.063 -2.698 1.00 0.00 O ATOM 185 CB PHE A 11 -6.829 -1.398 -4.687 1.00 0.00 C ATOM 186 CG PHE A 11 -6.282 -2.010 -5.963 1.00 0.00 C ATOM 187 CD1 PHE A 11 -5.606 -1.210 -6.906 1.00 0.00 C ATOM 188 CD2 PHE A 11 -6.375 -3.400 -6.174 1.00 0.00 C ATOM 189 CE1 PHE A 11 -5.029 -1.795 -8.046 1.00 0.00 C ATOM 190 CE2 PHE A 11 -5.812 -3.982 -7.325 1.00 0.00 C ATOM 191 CZ PHE A 11 -5.136 -3.180 -8.260 1.00 0.00 C ATOM 0 H PHE A 11 -8.470 0.133 -5.744 1.00 0.00 H new ATOM 0 HA PHE A 11 -8.657 -2.541 -4.682 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -6.563 -0.341 -4.673 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -6.326 -1.865 -3.840 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -5.531 -0.144 -6.752 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -6.880 -4.021 -5.449 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -4.502 -1.179 -8.759 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -5.900 -5.046 -7.490 1.00 0.00 H new ATOM 0 HZ PHE A 11 -4.700 -3.627 -9.141 1.00 0.00 H new ATOM 231 N THR A 15 -6.793 3.005 -4.164 1.00 0.00 N ATOM 232 CA THR A 15 -6.231 3.294 -5.504 1.00 0.00 C ATOM 233 C THR A 15 -7.141 2.741 -6.609 1.00 0.00 C ATOM 234 O THR A 15 -7.755 1.688 -6.439 1.00 0.00 O ATOM 235 CB THR A 15 -4.807 2.721 -5.657 1.00 0.00 C ATOM 236 OG1 THR A 15 -3.975 3.126 -4.591 1.00 0.00 O ATOM 237 CG2 THR A 15 -4.128 3.157 -6.956 1.00 0.00 C ATOM 0 HA THR A 15 -6.173 4.378 -5.604 1.00 0.00 H new ATOM 0 HB THR A 15 -4.934 1.638 -5.663 1.00 0.00 H new ATOM 0 HG1 THR A 15 -4.503 3.184 -3.767 1.00 0.00 H new ATOM 0 HG21 THR A 15 -3.129 2.723 -7.008 1.00 0.00 H new ATOM 0 HG22 THR A 15 -4.717 2.815 -7.807 1.00 0.00 H new ATOM 0 HG23 THR A 15 -4.053 4.244 -6.980 1.00 0.00 H new ATOM 245 N VAL A 16 -7.222 3.421 -7.759 1.00 0.00 N ATOM 246 CA VAL A 16 -8.095 3.060 -8.890 1.00 0.00 C ATOM 247 C VAL A 16 -7.348 2.216 -9.931 1.00 0.00 C ATOM 248 O VAL A 16 -6.182 2.471 -10.243 1.00 0.00 O ATOM 249 CB VAL A 16 -8.701 4.332 -9.522 1.00 0.00 C ATOM 250 CG1 VAL A 16 -9.484 4.064 -10.813 1.00 0.00 C ATOM 251 CG2 VAL A 16 -9.663 5.023 -8.547 1.00 0.00 C ATOM 0 H VAL A 16 -6.669 4.260 -7.936 1.00 0.00 H new ATOM 0 HA VAL A 16 -8.910 2.444 -8.510 1.00 0.00 H new ATOM 0 HB VAL A 16 -7.843 4.963 -9.756 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -9.880 5.003 -11.200 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -8.821 3.617 -11.554 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -10.308 3.381 -10.604 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -10.077 5.916 -9.015 1.00 0.00 H new ATOM 0 HG22 VAL A 16 -10.473 4.340 -8.290 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -9.124 5.304 -7.642 1.00 0.00 H new ATOM 261 N TYR A 17 -8.045 1.226 -10.488 1.00 0.00 N ATOM 262 CA TYR A 17 -7.622 0.365 -11.595 1.00 0.00 C ATOM 263 C TYR A 17 -8.809 0.052 -12.529 1.00 0.00 C ATOM 264 O TYR A 17 -9.931 0.522 -12.314 1.00 0.00 O ATOM 265 CB TYR A 17 -6.972 -0.909 -11.026 1.00 0.00 C ATOM 266 CG TYR A 17 -7.905 -1.934 -10.395 1.00 0.00 C ATOM 267 CD1 TYR A 17 -8.318 -1.791 -9.055 1.00 0.00 C ATOM 268 CD2 TYR A 17 -8.300 -3.074 -11.127 1.00 0.00 C ATOM 269 CE1 TYR A 17 -9.095 -2.791 -8.441 1.00 0.00 C ATOM 270 CE2 TYR A 17 -9.095 -4.065 -10.522 1.00 0.00 C ATOM 271 CZ TYR A 17 -9.478 -3.936 -9.170 1.00 0.00 C ATOM 272 OH TYR A 17 -10.200 -4.920 -8.571 1.00 0.00 O ATOM 0 H TYR A 17 -8.980 0.988 -10.158 1.00 0.00 H new ATOM 0 HA TYR A 17 -6.879 0.882 -12.202 1.00 0.00 H new ATOM 0 HB2 TYR A 17 -6.424 -1.399 -11.831 1.00 0.00 H new ATOM 0 HB3 TYR A 17 -6.239 -0.611 -10.277 1.00 0.00 H new ATOM 0 HD1 TYR A 17 -8.037 -0.910 -8.497 1.00 0.00 H new ATOM 0 HD2 TYR A 17 -7.991 -3.186 -12.156 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -9.398 -2.681 -7.410 1.00 0.00 H new ATOM 0 HE2 TYR A 17 -9.412 -4.925 -11.093 1.00 0.00 H new ATOM 0 HH TYR A 17 -10.379 -5.634 -9.218 1.00 0.00 H new ATOM 282 N TYR A 18 -8.568 -0.739 -13.575 1.00 0.00 N ATOM 283 CA TYR A 18 -9.564 -1.157 -14.564 1.00 0.00 C ATOM 284 C TYR A 18 -9.687 -2.687 -14.579 1.00 0.00 C ATOM 285 O TYR A 18 -8.680 -3.394 -14.645 1.00 0.00 O ATOM 286 CB TYR A 18 -9.194 -0.591 -15.946 1.00 0.00 C ATOM 287 CG TYR A 18 -8.998 0.918 -15.965 1.00 0.00 C ATOM 288 CD1 TYR A 18 -10.067 1.774 -16.299 1.00 0.00 C ATOM 289 CD2 TYR A 18 -7.747 1.467 -15.617 1.00 0.00 C ATOM 290 CE1 TYR A 18 -9.896 3.171 -16.243 1.00 0.00 C ATOM 291 CE2 TYR A 18 -7.575 2.863 -15.555 1.00 0.00 C ATOM 292 CZ TYR A 18 -8.654 3.719 -15.855 1.00 0.00 C ATOM 293 OH TYR A 18 -8.487 5.066 -15.775 1.00 0.00 O ATOM 0 H TYR A 18 -7.641 -1.120 -13.764 1.00 0.00 H new ATOM 0 HA TYR A 18 -10.541 -0.758 -14.293 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -8.278 -1.070 -16.290 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -9.977 -0.854 -16.657 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -11.018 1.358 -16.598 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -6.916 0.813 -15.397 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -10.717 3.825 -16.498 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -6.617 3.278 -15.278 1.00 0.00 H new ATOM 0 HH TYR A 18 -7.570 5.266 -15.492 1.00 0.00 H new ATOM 303 N PHE A 19 -10.916 -3.203 -14.532 1.00 0.00 N ATOM 304 CA PHE A 19 -11.248 -4.633 -14.583 1.00 0.00 C ATOM 305 C PHE A 19 -12.180 -4.930 -15.761 1.00 0.00 C ATOM 306 O PHE A 19 -13.100 -4.158 -16.026 1.00 0.00 O ATOM 307 CB PHE A 19 -11.874 -5.068 -13.247 1.00 0.00 C ATOM 308 CG PHE A 19 -12.503 -6.454 -13.257 1.00 0.00 C ATOM 309 CD1 PHE A 19 -11.709 -7.591 -13.003 1.00 0.00 C ATOM 310 CD2 PHE A 19 -13.878 -6.617 -13.525 1.00 0.00 C ATOM 311 CE1 PHE A 19 -12.283 -8.874 -13.011 1.00 0.00 C ATOM 312 CE2 PHE A 19 -14.455 -7.899 -13.507 1.00 0.00 C ATOM 313 CZ PHE A 19 -13.658 -9.029 -13.258 1.00 0.00 C ATOM 0 H PHE A 19 -11.745 -2.613 -14.454 1.00 0.00 H new ATOM 0 HA PHE A 19 -10.335 -5.208 -14.738 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -11.105 -5.039 -12.475 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -12.636 -4.341 -12.965 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -10.654 -7.476 -12.801 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -14.490 -5.754 -13.745 1.00 0.00 H new ATOM 0 HE1 PHE A 19 -11.667 -9.742 -12.827 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -15.514 -8.016 -13.685 1.00 0.00 H new ATOM 0 HZ PHE A 19 -14.101 -10.014 -13.256 1.00 0.00 H new ATOM 323 N ASN A 20 -11.968 -6.048 -16.456 1.00 0.00 N ATOM 324 CA ASN A 20 -12.804 -6.492 -17.567 1.00 0.00 C ATOM 325 C ASN A 20 -13.762 -7.610 -17.125 1.00 0.00 C ATOM 326 O ASN A 20 -13.323 -8.705 -16.773 1.00 0.00 O ATOM 327 CB ASN A 20 -11.904 -6.906 -18.738 1.00 0.00 C ATOM 328 CG ASN A 20 -12.701 -7.074 -20.021 1.00 0.00 C ATOM 329 OD1 ASN A 20 -13.738 -7.719 -20.058 1.00 0.00 O ATOM 330 ND2 ASN A 20 -12.269 -6.469 -21.101 1.00 0.00 N ATOM 0 H ASN A 20 -11.194 -6.682 -16.257 1.00 0.00 H new ATOM 0 HA ASN A 20 -13.438 -5.672 -17.904 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -11.129 -6.154 -18.886 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -11.399 -7.841 -18.497 1.00 0.00 H new ATOM 0 HD21 ASN A 20 -12.798 -6.537 -21.970 1.00 0.00 H new ATOM 0 HD22 ASN A 20 -11.403 -5.930 -21.072 1.00 0.00 H new ATOM 337 N HIS A 21 -15.073 -7.364 -17.186 1.00 0.00 N ATOM 338 CA HIS A 21 -16.091 -8.327 -16.737 1.00 0.00 C ATOM 339 C HIS A 21 -16.317 -9.496 -17.716 1.00 0.00 C ATOM 340 O HIS A 21 -16.821 -10.548 -17.315 1.00 0.00 O ATOM 341 CB HIS A 21 -17.387 -7.575 -16.381 1.00 0.00 C ATOM 342 CG HIS A 21 -18.384 -7.420 -17.511 1.00 0.00 C ATOM 343 ND1 HIS A 21 -19.311 -8.387 -17.912 1.00 0.00 N ATOM 344 CD2 HIS A 21 -18.541 -6.317 -18.300 1.00 0.00 C ATOM 345 CE1 HIS A 21 -20.003 -7.846 -18.929 1.00 0.00 C ATOM 346 NE2 HIS A 21 -19.561 -6.602 -19.182 1.00 0.00 N ATOM 0 H HIS A 21 -15.462 -6.493 -17.547 1.00 0.00 H new ATOM 0 HA HIS A 21 -15.715 -8.815 -15.837 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -17.875 -8.098 -15.559 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -17.122 -6.583 -16.015 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -17.975 -5.399 -18.244 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -20.800 -8.340 -19.466 1.00 0.00 H new ATOM 0 HE2 HIS A 21 -19.919 -5.976 -19.903 1.00 0.00 H new ATOM 354 N ILE A 22 -15.903 -9.339 -18.978 1.00 0.00 N ATOM 355 CA ILE A 22 -16.059 -10.332 -20.054 1.00 0.00 C ATOM 356 C ILE A 22 -14.879 -11.316 -20.069 1.00 0.00 C ATOM 357 O ILE A 22 -15.073 -12.520 -20.249 1.00 0.00 O ATOM 358 CB ILE A 22 -16.223 -9.610 -21.419 1.00 0.00 C ATOM 359 CG1 ILE A 22 -17.439 -8.652 -21.377 1.00 0.00 C ATOM 360 CG2 ILE A 22 -16.367 -10.618 -22.574 1.00 0.00 C ATOM 361 CD1 ILE A 22 -17.652 -7.815 -22.644 1.00 0.00 C ATOM 0 H ILE A 22 -15.434 -8.489 -19.292 1.00 0.00 H new ATOM 0 HA ILE A 22 -16.960 -10.917 -19.869 1.00 0.00 H new ATOM 0 HB ILE A 22 -15.321 -9.026 -21.601 1.00 0.00 H new ATOM 0 HG12 ILE A 22 -18.338 -9.240 -21.193 1.00 0.00 H new ATOM 0 HG13 ILE A 22 -17.321 -7.977 -20.530 1.00 0.00 H new ATOM 0 HG21 ILE A 22 -16.480 -10.079 -23.515 1.00 0.00 H new ATOM 0 HG22 ILE A 22 -15.478 -11.247 -22.621 1.00 0.00 H new ATOM 0 HG23 ILE A 22 -17.245 -11.242 -22.405 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -18.527 -7.177 -22.516 1.00 0.00 H new ATOM 0 HD12 ILE A 22 -16.774 -7.195 -22.822 1.00 0.00 H new ATOM 0 HD13 ILE A 22 -17.807 -8.477 -23.496 1.00 0.00 H new ATOM 373 N THR A 23 -13.660 -10.814 -19.846 1.00 0.00 N ATOM 374 CA THR A 23 -12.397 -11.576 -19.962 1.00 0.00 C ATOM 375 C THR A 23 -11.724 -11.884 -18.613 1.00 0.00 C ATOM 376 O THR A 23 -10.687 -12.546 -18.582 1.00 0.00 O ATOM 377 CB THR A 23 -11.409 -10.843 -20.885 1.00 0.00 C ATOM 378 OG1 THR A 23 -10.967 -9.658 -20.269 1.00 0.00 O ATOM 379 CG2 THR A 23 -12.014 -10.433 -22.230 1.00 0.00 C ATOM 0 H THR A 23 -13.513 -9.842 -19.572 1.00 0.00 H new ATOM 0 HA THR A 23 -12.672 -12.538 -20.394 1.00 0.00 H new ATOM 0 HB THR A 23 -10.600 -11.551 -21.063 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.337 -9.197 -20.861 1.00 0.00 H new ATOM 0 HG21 THR A 23 -11.259 -9.921 -22.828 1.00 0.00 H new ATOM 0 HG22 THR A 23 -12.356 -11.321 -22.761 1.00 0.00 H new ATOM 0 HG23 THR A 23 -12.858 -9.764 -22.061 1.00 0.00 H new ATOM 387 N ASN A 24 -12.293 -11.394 -17.502 1.00 0.00 N ATOM 388 CA ASN A 24 -11.765 -11.428 -16.127 1.00 0.00 C ATOM 389 C ASN A 24 -10.331 -10.871 -15.946 1.00 0.00 C ATOM 390 O ASN A 24 -9.661 -11.182 -14.956 1.00 0.00 O ATOM 391 CB ASN A 24 -12.058 -12.784 -15.446 1.00 0.00 C ATOM 392 CG ASN A 24 -11.229 -13.961 -15.942 1.00 0.00 C ATOM 393 OD1 ASN A 24 -11.728 -14.882 -16.576 1.00 0.00 O ATOM 394 ND2 ASN A 24 -9.951 -13.992 -15.640 1.00 0.00 N ATOM 0 H ASN A 24 -13.200 -10.929 -17.542 1.00 0.00 H new ATOM 0 HA ASN A 24 -12.331 -10.686 -15.564 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -11.896 -12.674 -14.374 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -13.113 -13.021 -15.586 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -9.377 -14.782 -15.934 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -9.533 -13.226 -15.112 1.00 0.00 H new ATOM 401 N ALA A 25 -9.852 -10.050 -16.886 1.00 0.00 N ATOM 402 CA ALA A 25 -8.560 -9.364 -16.813 1.00 0.00 C ATOM 403 C ALA A 25 -8.612 -8.113 -15.911 1.00 0.00 C ATOM 404 O ALA A 25 -9.682 -7.555 -15.660 1.00 0.00 O ATOM 405 CB ALA A 25 -8.119 -9.018 -18.241 1.00 0.00 C ATOM 0 H ALA A 25 -10.367 -9.839 -17.741 1.00 0.00 H new ATOM 0 HA ALA A 25 -7.827 -10.026 -16.351 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -7.157 -8.506 -18.211 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -8.024 -9.934 -18.824 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -8.862 -8.368 -18.704 1.00 0.00 H new ATOM 411 N SER A 26 -7.452 -7.635 -15.449 1.00 0.00 N ATOM 412 CA SER A 26 -7.314 -6.340 -14.761 1.00 0.00 C ATOM 413 C SER A 26 -5.963 -5.669 -15.041 1.00 0.00 C ATOM 414 O SER A 26 -4.956 -6.346 -15.272 1.00 0.00 O ATOM 415 CB SER A 26 -7.540 -6.474 -13.249 1.00 0.00 C ATOM 416 OG SER A 26 -6.625 -7.378 -12.649 1.00 0.00 O ATOM 0 H SER A 26 -6.570 -8.140 -15.542 1.00 0.00 H new ATOM 0 HA SER A 26 -8.093 -5.696 -15.170 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.441 -5.495 -12.780 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.559 -6.815 -13.064 1.00 0.00 H new ATOM 0 HG SER A 26 -6.802 -7.433 -11.687 1.00 0.00 H new ATOM 422 N GLN A 27 -5.946 -4.333 -15.033 1.00 0.00 N ATOM 423 CA GLN A 27 -4.752 -3.509 -15.258 1.00 0.00 C ATOM 424 C GLN A 27 -4.863 -2.131 -14.574 1.00 0.00 C ATOM 425 O GLN A 27 -5.963 -1.622 -14.359 1.00 0.00 O ATOM 426 CB GLN A 27 -4.490 -3.398 -16.770 1.00 0.00 C ATOM 427 CG GLN A 27 -5.532 -2.611 -17.576 1.00 0.00 C ATOM 428 CD GLN A 27 -5.060 -2.448 -19.019 1.00 0.00 C ATOM 429 OE1 GLN A 27 -5.033 -3.380 -19.813 1.00 0.00 O ATOM 430 NE2 GLN A 27 -4.634 -1.267 -19.403 1.00 0.00 N ATOM 0 H GLN A 27 -6.785 -3.778 -14.865 1.00 0.00 H new ATOM 0 HA GLN A 27 -3.893 -3.995 -14.794 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -3.517 -2.930 -16.917 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -4.425 -4.405 -17.183 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -6.490 -3.131 -17.554 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -5.691 -1.632 -17.124 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -4.651 -0.482 -18.752 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -4.286 -1.134 -20.353 1.00 0.00 H new ATOM 439 N PHE A 28 -3.728 -1.523 -14.216 1.00 0.00 N ATOM 440 CA PHE A 28 -3.670 -0.262 -13.463 1.00 0.00 C ATOM 441 C PHE A 28 -3.817 0.985 -14.357 1.00 0.00 C ATOM 442 O PHE A 28 -4.535 1.922 -14.006 1.00 0.00 O ATOM 443 CB PHE A 28 -2.359 -0.245 -12.662 1.00 0.00 C ATOM 444 CG PHE A 28 -1.983 1.112 -12.096 1.00 0.00 C ATOM 445 CD1 PHE A 28 -2.567 1.580 -10.904 1.00 0.00 C ATOM 446 CD2 PHE A 28 -1.064 1.923 -12.790 1.00 0.00 C ATOM 447 CE1 PHE A 28 -2.227 2.852 -10.407 1.00 0.00 C ATOM 448 CE2 PHE A 28 -0.728 3.195 -12.295 1.00 0.00 C ATOM 449 CZ PHE A 28 -1.309 3.659 -11.102 1.00 0.00 C ATOM 0 H PHE A 28 -2.807 -1.898 -14.444 1.00 0.00 H new ATOM 0 HA PHE A 28 -4.523 -0.217 -12.785 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -2.441 -0.957 -11.841 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -1.551 -0.593 -13.305 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -3.276 0.963 -10.371 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -0.616 1.566 -13.706 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -2.672 3.209 -9.490 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -0.024 3.815 -12.831 1.00 0.00 H new ATOM 0 HZ PHE A 28 -1.050 4.635 -10.719 1.00 0.00 H new ATOM 459 N GLU A 29 -3.161 0.994 -15.519 1.00 0.00 N ATOM 460 CA GLU A 29 -3.250 2.062 -16.524 1.00 0.00 C ATOM 461 C GLU A 29 -4.491 1.890 -17.422 1.00 0.00 C ATOM 462 O GLU A 29 -5.037 0.790 -17.530 1.00 0.00 O ATOM 463 CB GLU A 29 -1.939 2.148 -17.329 1.00 0.00 C ATOM 464 CG GLU A 29 -1.581 0.919 -18.185 1.00 0.00 C ATOM 465 CD GLU A 29 -0.798 -0.156 -17.400 1.00 0.00 C ATOM 466 OE1 GLU A 29 0.447 -0.241 -17.555 1.00 0.00 O ATOM 467 OE2 GLU A 29 -1.417 -0.932 -16.630 1.00 0.00 O ATOM 0 H GLU A 29 -2.535 0.238 -15.797 1.00 0.00 H new ATOM 0 HA GLU A 29 -3.379 3.015 -16.011 1.00 0.00 H new ATOM 0 HB2 GLU A 29 -1.997 3.016 -17.985 1.00 0.00 H new ATOM 0 HB3 GLU A 29 -1.121 2.329 -16.632 1.00 0.00 H new ATOM 0 HG2 GLU A 29 -2.497 0.478 -18.579 1.00 0.00 H new ATOM 0 HG3 GLU A 29 -0.988 1.240 -19.041 1.00 0.00 H new ATOM 474 N ARG A 30 -4.953 2.962 -18.081 1.00 0.00 N ATOM 475 CA ARG A 30 -6.219 2.951 -18.838 1.00 0.00 C ATOM 476 C ARG A 30 -6.173 1.975 -20.035 1.00 0.00 C ATOM 477 O ARG A 30 -5.262 2.101 -20.860 1.00 0.00 O ATOM 478 CB ARG A 30 -6.575 4.380 -19.297 1.00 0.00 C ATOM 479 CG ARG A 30 -8.094 4.586 -19.429 1.00 0.00 C ATOM 480 CD ARG A 30 -8.506 5.422 -20.646 1.00 0.00 C ATOM 481 NE ARG A 30 -8.696 4.576 -21.843 1.00 0.00 N ATOM 482 CZ ARG A 30 -9.481 4.840 -22.871 1.00 0.00 C ATOM 483 NH1 ARG A 30 -10.089 5.981 -23.026 1.00 0.00 N ATOM 484 NH2 ARG A 30 -9.687 3.927 -23.768 1.00 0.00 N ATOM 0 H ARG A 30 -4.465 3.857 -18.106 1.00 0.00 H new ATOM 0 HA ARG A 30 -7.003 2.591 -18.171 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -6.173 5.100 -18.584 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -6.098 4.581 -20.256 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -8.579 3.612 -19.490 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -8.464 5.071 -18.526 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -9.430 5.956 -20.426 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -7.743 6.174 -20.848 1.00 0.00 H new ATOM 0 HE ARG A 30 -8.169 3.703 -21.878 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -9.969 6.721 -22.334 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -10.685 6.135 -23.839 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -9.244 3.013 -23.676 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -10.292 4.123 -24.565 1.00 0.00 H new ATOM 498 N PRO A 31 -7.124 1.029 -20.178 1.00 0.00 N ATOM 499 CA PRO A 31 -7.167 0.106 -21.315 1.00 0.00 C ATOM 500 C PRO A 31 -7.522 0.813 -22.629 1.00 0.00 C ATOM 501 O PRO A 31 -8.213 1.832 -22.633 1.00 0.00 O ATOM 502 CB PRO A 31 -8.180 -0.980 -20.936 1.00 0.00 C ATOM 503 CG PRO A 31 -9.109 -0.266 -19.957 1.00 0.00 C ATOM 504 CD PRO A 31 -8.168 0.682 -19.225 1.00 0.00 C ATOM 0 HA PRO A 31 -6.186 -0.329 -21.504 1.00 0.00 H new ATOM 0 HB2 PRO A 31 -8.720 -1.348 -21.808 1.00 0.00 H new ATOM 0 HB3 PRO A 31 -7.694 -1.840 -20.475 1.00 0.00 H new ATOM 0 HG2 PRO A 31 -9.904 0.272 -20.474 1.00 0.00 H new ATOM 0 HG3 PRO A 31 -9.590 -0.965 -19.273 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -8.698 1.572 -18.886 1.00 0.00 H new ATOM 0 HD3 PRO A 31 -7.746 0.206 -18.340 1.00 0.00 H new