USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 207 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 1 LEU N :NH3+ -119:sc= -0.309 (180deg=-1.94!) USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot -80:sc= 1.28 USER MOD Single : A 14 ASN : amide:sc= 1.13 K(o=1.1,f=-0.19) USER MOD Single : A 15 LYS NZ :NH3+ -113:sc= -0.528 (180deg=-1.28) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 SER OG : rot 47:sc= 0.145 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -14.871 8.579 0.648 1.00 0.00 N ATOM 2 CA LEU A 1 -13.794 7.601 0.923 1.00 0.00 C ATOM 3 C LEU A 1 -14.385 6.213 1.116 1.00 0.00 C ATOM 4 O LEU A 1 -15.523 6.073 1.561 1.00 0.00 O ATOM 5 CB LEU A 1 -12.988 8.008 2.164 1.00 0.00 C ATOM 6 CG LEU A 1 -11.845 9.003 1.924 1.00 0.00 C ATOM 7 CD1 LEU A 1 -12.371 10.344 1.442 1.00 0.00 C ATOM 8 CD2 LEU A 1 -11.021 9.179 3.192 1.00 0.00 C ATOM 0 H1 LEU A 1 -14.722 9.005 -0.289 1.00 0.00 H new ATOM 0 H2 LEU A 1 -15.792 8.096 0.666 1.00 0.00 H new ATOM 0 H3 LEU A 1 -14.857 9.324 1.373 1.00 0.00 H new ATOM 0 HA LEU A 1 -13.119 7.586 0.067 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -13.673 8.441 2.893 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -12.571 7.107 2.614 1.00 0.00 H new ATOM 0 HG LEU A 1 -11.205 8.596 1.142 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -11.536 11.026 1.281 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -12.913 10.207 0.506 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -13.042 10.762 2.192 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -10.214 9.888 3.006 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -11.659 9.557 3.991 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -10.599 8.218 3.488 1.00 0.00 H new ATOM 22 N ARG A 2 -13.617 5.188 0.766 1.00 0.00 N ATOM 23 CA ARG A 2 -14.062 3.812 0.923 1.00 0.00 C ATOM 24 C ARG A 2 -12.906 2.944 1.379 1.00 0.00 C ATOM 25 O ARG A 2 -11.775 3.101 0.915 1.00 0.00 O ATOM 26 CB ARG A 2 -14.602 3.266 -0.395 1.00 0.00 C ATOM 27 CG ARG A 2 -15.358 1.947 -0.263 1.00 0.00 C ATOM 28 CD ARG A 2 -16.547 2.067 0.681 1.00 0.00 C ATOM 29 NE ARG A 2 -17.298 0.815 0.784 1.00 0.00 N ATOM 30 CZ ARG A 2 -17.898 0.387 1.897 1.00 0.00 C ATOM 31 NH1 ARG A 2 -17.811 1.094 3.019 1.00 0.00 N ATOM 32 NH2 ARG A 2 -18.586 -0.749 1.885 1.00 0.00 N ATOM 0 H ARG A 2 -12.682 5.286 0.371 1.00 0.00 H new ATOM 0 HA ARG A 2 -14.856 3.795 1.669 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -15.265 4.009 -0.839 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -13.770 3.128 -1.086 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -15.705 1.627 -1.246 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -14.681 1.175 0.102 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -16.196 2.361 1.670 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -17.209 2.858 0.330 1.00 0.00 H new ATOM 0 HE ARG A 2 -17.367 0.231 -0.049 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -17.284 1.967 3.032 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -18.271 0.763 3.867 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -18.656 -1.294 1.026 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -19.045 -1.076 2.735 1.00 0.00 H new ATOM 46 N LEU A 3 -13.211 2.015 2.275 1.00 0.00 N ATOM 47 CA LEU A 3 -12.206 1.154 2.878 1.00 0.00 C ATOM 48 C LEU A 3 -11.423 0.345 1.867 1.00 0.00 C ATOM 49 O LEU A 3 -10.306 -0.082 2.152 1.00 0.00 O ATOM 50 CB LEU A 3 -12.837 0.211 3.899 1.00 0.00 C ATOM 51 CG LEU A 3 -14.214 -0.360 3.535 1.00 0.00 C ATOM 52 CD1 LEU A 3 -14.104 -1.439 2.468 1.00 0.00 C ATOM 53 CD2 LEU A 3 -14.887 -0.916 4.770 1.00 0.00 C ATOM 0 H LEU A 3 -14.161 1.838 2.603 1.00 0.00 H new ATOM 0 HA LEU A 3 -11.504 1.825 3.373 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -12.154 -0.622 4.064 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -12.926 0.742 4.847 1.00 0.00 H new ATOM 0 HG LEU A 3 -14.818 0.451 3.129 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -15.097 -1.822 2.234 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -13.656 -1.017 1.568 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -13.479 -2.253 2.836 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -15.864 -1.319 4.502 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -14.271 -1.709 5.194 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -15.012 -0.121 5.505 1.00 0.00 H new ATOM 65 N ILE A 4 -12.014 0.101 0.711 1.00 0.00 N ATOM 66 CA ILE A 4 -11.309 -0.594 -0.348 1.00 0.00 C ATOM 67 C ILE A 4 -10.055 0.183 -0.743 1.00 0.00 C ATOM 68 O ILE A 4 -8.968 -0.377 -0.832 1.00 0.00 O ATOM 69 CB ILE A 4 -12.207 -0.821 -1.586 1.00 0.00 C ATOM 70 CG1 ILE A 4 -13.337 -1.802 -1.255 1.00 0.00 C ATOM 71 CG2 ILE A 4 -11.392 -1.329 -2.768 1.00 0.00 C ATOM 72 CD1 ILE A 4 -12.854 -3.169 -0.817 1.00 0.00 C ATOM 0 H ILE A 4 -12.971 0.371 0.484 1.00 0.00 H new ATOM 0 HA ILE A 4 -11.023 -1.574 0.035 1.00 0.00 H new ATOM 0 HB ILE A 4 -12.646 0.137 -1.865 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -13.955 -1.376 -0.465 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -13.974 -1.916 -2.132 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -12.049 -1.480 -3.625 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -10.626 -0.597 -3.023 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -10.918 -2.274 -2.504 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -13.712 -3.806 -0.601 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -12.261 -3.618 -1.614 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -12.242 -3.069 0.079 1.00 0.00 H new ATOM 84 N HIS A 5 -10.208 1.485 -0.931 1.00 0.00 N ATOM 85 CA HIS A 5 -9.076 2.340 -1.267 1.00 0.00 C ATOM 86 C HIS A 5 -8.111 2.416 -0.090 1.00 0.00 C ATOM 87 O HIS A 5 -6.893 2.485 -0.271 1.00 0.00 O ATOM 88 CB HIS A 5 -9.542 3.746 -1.657 1.00 0.00 C ATOM 89 CG HIS A 5 -10.188 3.827 -3.004 1.00 0.00 C ATOM 90 ND1 HIS A 5 -9.755 4.681 -3.995 1.00 0.00 N ATOM 91 CD2 HIS A 5 -11.256 3.172 -3.517 1.00 0.00 C ATOM 92 CE1 HIS A 5 -10.529 4.549 -5.054 1.00 0.00 C ATOM 93 NE2 HIS A 5 -11.446 3.639 -4.791 1.00 0.00 N ATOM 0 H HIS A 5 -11.101 1.973 -0.857 1.00 0.00 H new ATOM 0 HA HIS A 5 -8.563 1.903 -2.124 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -10.247 4.104 -0.907 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -8.685 4.419 -1.636 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -11.848 2.421 -3.015 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -10.429 5.094 -5.981 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -12.178 3.332 -5.432 1.00 0.00 H new ATOM 102 N ALA A 6 -8.668 2.377 1.118 1.00 0.00 N ATOM 103 CA ALA A 6 -7.868 2.430 2.332 1.00 0.00 C ATOM 104 C ALA A 6 -6.934 1.230 2.426 1.00 0.00 C ATOM 105 O ALA A 6 -5.726 1.390 2.587 1.00 0.00 O ATOM 106 CB ALA A 6 -8.768 2.504 3.557 1.00 0.00 C ATOM 0 H ALA A 6 -9.673 2.309 1.279 1.00 0.00 H new ATOM 0 HA ALA A 6 -7.255 3.330 2.295 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -8.155 2.543 4.457 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -9.387 3.400 3.500 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -9.408 1.622 3.592 1.00 0.00 H new ATOM 112 N VAL A 7 -7.492 0.028 2.297 1.00 0.00 N ATOM 113 CA VAL A 7 -6.699 -1.190 2.407 1.00 0.00 C ATOM 114 C VAL A 7 -5.745 -1.343 1.223 1.00 0.00 C ATOM 115 O VAL A 7 -4.604 -1.768 1.398 1.00 0.00 O ATOM 116 CB VAL A 7 -7.584 -2.454 2.556 1.00 0.00 C ATOM 117 CG1 VAL A 7 -8.612 -2.550 1.442 1.00 0.00 C ATOM 118 CG2 VAL A 7 -6.729 -3.712 2.604 1.00 0.00 C ATOM 0 H VAL A 7 -8.484 -0.126 2.117 1.00 0.00 H new ATOM 0 HA VAL A 7 -6.107 -1.094 3.317 1.00 0.00 H new ATOM 0 HB VAL A 7 -8.123 -2.366 3.499 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -9.214 -3.448 1.579 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -9.258 -1.673 1.467 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -8.102 -2.598 0.480 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -7.373 -4.586 2.709 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -6.152 -3.795 1.683 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -6.049 -3.658 3.455 1.00 0.00 H new ATOM 128 N ARG A 8 -6.199 -0.975 0.026 1.00 0.00 N ATOM 129 CA ARG A 8 -5.352 -1.048 -1.157 1.00 0.00 C ATOM 130 C ARG A 8 -4.118 -0.177 -0.987 1.00 0.00 C ATOM 131 O ARG A 8 -2.993 -0.674 -1.027 1.00 0.00 O ATOM 132 CB ARG A 8 -6.120 -0.638 -2.415 1.00 0.00 C ATOM 133 CG ARG A 8 -6.736 -1.807 -3.171 1.00 0.00 C ATOM 134 CD ARG A 8 -7.733 -2.576 -2.322 1.00 0.00 C ATOM 135 NE ARG A 8 -8.447 -3.592 -3.090 1.00 0.00 N ATOM 136 CZ ARG A 8 -9.243 -4.515 -2.549 1.00 0.00 C ATOM 137 NH1 ARG A 8 -9.385 -4.589 -1.231 1.00 0.00 N ATOM 138 NH2 ARG A 8 -9.893 -5.368 -3.328 1.00 0.00 N ATOM 0 H ARG A 8 -7.142 -0.626 -0.147 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.036 -2.085 -1.275 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -6.911 0.058 -2.135 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -5.445 -0.102 -3.082 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -7.234 -1.436 -4.067 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -5.946 -2.481 -3.501 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.210 -3.052 -1.492 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -8.451 -1.880 -1.889 1.00 0.00 H new ATOM 0 HE ARG A 8 -8.330 -3.596 -4.103 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -8.884 -3.938 -0.627 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -9.995 -5.297 -0.823 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -9.784 -5.318 -4.341 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -10.502 -6.074 -2.914 1.00 0.00 H new ATOM 152 N GLY A 9 -4.336 1.115 -0.766 1.00 0.00 N ATOM 153 CA GLY A 9 -3.233 2.037 -0.572 1.00 0.00 C ATOM 154 C GLY A 9 -2.346 1.621 0.582 1.00 0.00 C ATOM 155 O GLY A 9 -1.134 1.845 0.560 1.00 0.00 O ATOM 0 H GLY A 9 -5.261 1.541 -0.718 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.640 2.091 -1.485 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.624 3.037 -0.387 1.00 0.00 H new ATOM 159 N TYR A 10 -2.957 1.002 1.587 1.00 0.00 N ATOM 160 CA TYR A 10 -2.228 0.467 2.726 1.00 0.00 C ATOM 161 C TYR A 10 -1.157 -0.529 2.282 1.00 0.00 C ATOM 162 O TYR A 10 0.031 -0.297 2.491 1.00 0.00 O ATOM 163 CB TYR A 10 -3.205 -0.190 3.713 1.00 0.00 C ATOM 164 CG TYR A 10 -2.562 -1.177 4.664 1.00 0.00 C ATOM 165 CD1 TYR A 10 -2.819 -2.536 4.544 1.00 0.00 C ATOM 166 CD2 TYR A 10 -1.700 -0.759 5.670 1.00 0.00 C ATOM 167 CE1 TYR A 10 -2.234 -3.449 5.395 1.00 0.00 C ATOM 168 CE2 TYR A 10 -1.113 -1.668 6.527 1.00 0.00 C ATOM 169 CZ TYR A 10 -1.384 -3.012 6.385 1.00 0.00 C ATOM 170 OH TYR A 10 -0.795 -3.924 7.230 1.00 0.00 O ATOM 0 H TYR A 10 -3.966 0.859 1.633 1.00 0.00 H new ATOM 0 HA TYR A 10 -1.722 1.292 3.226 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -3.695 0.591 4.295 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -3.984 -0.702 3.148 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -3.488 -2.884 3.771 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -1.486 0.293 5.783 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -2.442 -4.503 5.285 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -0.445 -1.328 7.305 1.00 0.00 H new ATOM 0 HH TYR A 10 -0.223 -3.453 7.872 1.00 0.00 H new ATOM 180 N TRP A 11 -1.556 -1.625 1.649 1.00 0.00 N ATOM 181 CA TRP A 11 -0.592 -2.668 1.324 1.00 0.00 C ATOM 182 C TRP A 11 0.313 -2.249 0.171 1.00 0.00 C ATOM 183 O TRP A 11 1.468 -2.663 0.103 1.00 0.00 O ATOM 184 CB TRP A 11 -1.278 -4.012 1.041 1.00 0.00 C ATOM 185 CG TRP A 11 -2.104 -4.089 -0.211 1.00 0.00 C ATOM 186 CD1 TRP A 11 -3.442 -3.858 -0.326 1.00 0.00 C ATOM 187 CD2 TRP A 11 -1.650 -4.468 -1.515 1.00 0.00 C ATOM 188 NE1 TRP A 11 -3.847 -4.061 -1.621 1.00 0.00 N ATOM 189 CE2 TRP A 11 -2.767 -4.436 -2.372 1.00 0.00 C ATOM 190 CE3 TRP A 11 -0.410 -4.827 -2.041 1.00 0.00 C ATOM 191 CZ2 TRP A 11 -2.676 -4.750 -3.726 1.00 0.00 C ATOM 192 CZ3 TRP A 11 -0.318 -5.139 -3.384 1.00 0.00 C ATOM 193 CH2 TRP A 11 -1.446 -5.100 -4.212 1.00 0.00 C ATOM 0 H TRP A 11 -2.515 -1.813 1.357 1.00 0.00 H new ATOM 0 HA TRP A 11 0.038 -2.809 2.202 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -0.510 -4.784 0.992 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -1.919 -4.254 1.889 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -4.090 -3.559 0.485 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -4.800 -3.950 -1.968 1.00 0.00 H new ATOM 0 HE3 TRP A 11 0.465 -4.861 -1.409 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -3.544 -4.718 -4.368 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.639 -5.417 -3.801 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -1.343 -5.352 -5.257 1.00 0.00 H new ATOM 204 N LEU A 12 -0.201 -1.405 -0.711 1.00 0.00 N ATOM 205 CA LEU A 12 0.572 -0.902 -1.839 1.00 0.00 C ATOM 206 C LEU A 12 1.776 -0.086 -1.379 1.00 0.00 C ATOM 207 O LEU A 12 2.814 -0.085 -2.039 1.00 0.00 O ATOM 208 CB LEU A 12 -0.322 -0.058 -2.744 1.00 0.00 C ATOM 209 CG LEU A 12 -1.374 -0.848 -3.520 1.00 0.00 C ATOM 210 CD1 LEU A 12 -2.370 0.095 -4.175 1.00 0.00 C ATOM 211 CD2 LEU A 12 -0.709 -1.719 -4.572 1.00 0.00 C ATOM 0 H LEU A 12 -1.157 -1.051 -0.667 1.00 0.00 H new ATOM 0 HA LEU A 12 0.949 -1.759 -2.397 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -0.827 0.692 -2.135 1.00 0.00 H new ATOM 0 HB3 LEU A 12 0.307 0.478 -3.455 1.00 0.00 H new ATOM 0 HG LEU A 12 -1.910 -1.490 -2.820 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -3.113 -0.484 -4.724 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -2.867 0.689 -3.408 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -1.845 0.757 -4.863 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -1.471 -2.276 -5.117 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.153 -1.090 -5.267 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -0.026 -2.417 -4.088 1.00 0.00 H new ATOM 223 N THR A 13 1.640 0.596 -0.249 1.00 0.00 N ATOM 224 CA THR A 13 2.723 1.418 0.284 1.00 0.00 C ATOM 225 C THR A 13 3.626 0.620 1.220 1.00 0.00 C ATOM 226 O THR A 13 4.704 1.073 1.601 1.00 0.00 O ATOM 227 CB THR A 13 2.171 2.637 1.041 1.00 0.00 C ATOM 228 OG1 THR A 13 1.163 2.220 1.969 1.00 0.00 O ATOM 229 CG2 THR A 13 1.587 3.654 0.081 1.00 0.00 C ATOM 0 H THR A 13 0.792 0.597 0.317 1.00 0.00 H new ATOM 0 HA THR A 13 3.310 1.756 -0.570 1.00 0.00 H new ATOM 0 HB THR A 13 2.995 3.103 1.581 1.00 0.00 H new ATOM 0 HG1 THR A 13 0.319 2.077 1.492 1.00 0.00 H new ATOM 0 HG21 THR A 13 1.204 4.506 0.642 1.00 0.00 H new ATOM 0 HG22 THR A 13 2.362 3.992 -0.607 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.775 3.197 -0.484 1.00 0.00 H new ATOM 237 N ASN A 14 3.184 -0.573 1.578 1.00 0.00 N ATOM 238 CA ASN A 14 3.910 -1.405 2.534 1.00 0.00 C ATOM 239 C ASN A 14 4.732 -2.486 1.842 1.00 0.00 C ATOM 240 O ASN A 14 5.669 -3.025 2.423 1.00 0.00 O ATOM 241 CB ASN A 14 2.934 -2.031 3.522 1.00 0.00 C ATOM 242 CG ASN A 14 2.655 -1.133 4.714 1.00 0.00 C ATOM 243 OD1 ASN A 14 3.321 -1.228 5.745 1.00 0.00 O ATOM 244 ND2 ASN A 14 1.672 -0.256 4.587 1.00 0.00 N ATOM 0 H ASN A 14 2.325 -0.992 1.223 1.00 0.00 H new ATOM 0 HA ASN A 14 4.608 -0.763 3.071 1.00 0.00 H new ATOM 0 HB2 ASN A 14 1.997 -2.252 3.011 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.337 -2.981 3.873 1.00 0.00 H new ATOM 0 HD21 ASN A 14 1.444 0.370 5.359 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.142 -0.207 3.717 1.00 0.00 H new ATOM 251 N LYS A 15 4.381 -2.800 0.598 1.00 0.00 N ATOM 252 CA LYS A 15 5.150 -3.762 -0.199 1.00 0.00 C ATOM 253 C LYS A 15 6.439 -3.131 -0.686 1.00 0.00 C ATOM 254 O LYS A 15 7.291 -3.785 -1.288 1.00 0.00 O ATOM 255 CB LYS A 15 4.346 -4.212 -1.414 1.00 0.00 C ATOM 256 CG LYS A 15 3.090 -4.980 -1.069 1.00 0.00 C ATOM 257 CD LYS A 15 3.414 -6.319 -0.420 1.00 0.00 C ATOM 258 CE LYS A 15 2.173 -7.183 -0.256 1.00 0.00 C ATOM 259 NZ LYS A 15 1.200 -6.591 0.698 1.00 0.00 N ATOM 0 H LYS A 15 3.572 -2.406 0.118 1.00 0.00 H new ATOM 0 HA LYS A 15 5.372 -4.620 0.436 1.00 0.00 H new ATOM 0 HB2 LYS A 15 4.074 -3.335 -2.002 1.00 0.00 H new ATOM 0 HB3 LYS A 15 4.979 -4.835 -2.045 1.00 0.00 H new ATOM 0 HG2 LYS A 15 2.474 -4.387 -0.393 1.00 0.00 H new ATOM 0 HG3 LYS A 15 2.504 -5.145 -1.973 1.00 0.00 H new ATOM 0 HD2 LYS A 15 4.148 -6.849 -1.027 1.00 0.00 H new ATOM 0 HD3 LYS A 15 3.870 -6.149 0.555 1.00 0.00 H new ATOM 0 HE2 LYS A 15 1.694 -7.316 -1.226 1.00 0.00 H new ATOM 0 HE3 LYS A 15 2.465 -8.173 0.093 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 1.135 -7.191 1.545 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 1.518 -5.639 0.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 0.266 -6.527 0.246 1.00 0.00 H new ATOM 273 N VAL A 16 6.548 -1.850 -0.437 1.00 0.00 N ATOM 274 CA VAL A 16 7.624 -1.037 -0.961 1.00 0.00 C ATOM 275 C VAL A 16 8.878 -1.178 -0.108 1.00 0.00 C ATOM 276 O VAL A 16 8.831 -0.979 1.107 1.00 0.00 O ATOM 277 CB VAL A 16 7.180 0.434 -0.997 1.00 0.00 C ATOM 278 CG1 VAL A 16 8.086 1.256 -1.903 1.00 0.00 C ATOM 279 CG2 VAL A 16 5.724 0.520 -1.436 1.00 0.00 C ATOM 0 H VAL A 16 5.886 -1.334 0.142 1.00 0.00 H new ATOM 0 HA VAL A 16 7.859 -1.377 -1.970 1.00 0.00 H new ATOM 0 HB VAL A 16 7.264 0.854 0.005 1.00 0.00 H new ATOM 0 HG11 VAL A 16 7.749 2.293 -1.910 1.00 0.00 H new ATOM 0 HG12 VAL A 16 9.110 1.209 -1.532 1.00 0.00 H new ATOM 0 HG13 VAL A 16 8.048 0.855 -2.916 1.00 0.00 H new ATOM 0 HG21 VAL A 16 5.412 1.564 -1.460 1.00 0.00 H new ATOM 0 HG22 VAL A 16 5.618 0.086 -2.430 1.00 0.00 H new ATOM 0 HG23 VAL A 16 5.099 -0.029 -0.732 1.00 0.00 H new ATOM 289 N PRO A 17 10.004 -1.559 -0.734 1.00 0.00 N ATOM 290 CA PRO A 17 11.295 -1.675 -0.048 1.00 0.00 C ATOM 291 C PRO A 17 11.698 -0.370 0.627 1.00 0.00 C ATOM 292 O PRO A 17 11.537 0.712 0.058 1.00 0.00 O ATOM 293 CB PRO A 17 12.277 -2.012 -1.170 1.00 0.00 C ATOM 294 CG PRO A 17 11.440 -2.599 -2.251 1.00 0.00 C ATOM 295 CD PRO A 17 10.108 -1.914 -2.161 1.00 0.00 C ATOM 0 HA PRO A 17 11.267 -2.422 0.745 1.00 0.00 H new ATOM 0 HB2 PRO A 17 12.801 -1.121 -1.516 1.00 0.00 H new ATOM 0 HB3 PRO A 17 13.036 -2.717 -0.832 1.00 0.00 H new ATOM 0 HG2 PRO A 17 11.896 -2.439 -3.228 1.00 0.00 H new ATOM 0 HG3 PRO A 17 11.334 -3.676 -2.121 1.00 0.00 H new ATOM 0 HD2 PRO A 17 10.066 -1.031 -2.799 1.00 0.00 H new ATOM 0 HD3 PRO A 17 9.296 -2.571 -2.472 1.00 0.00 H new ATOM 303 N ILE A 18 12.234 -0.475 1.832 1.00 0.00 N ATOM 304 CA ILE A 18 12.610 0.686 2.597 1.00 0.00 C ATOM 305 C ILE A 18 14.121 0.817 2.583 1.00 0.00 C ATOM 306 O ILE A 18 14.848 -0.016 3.129 1.00 0.00 O ATOM 307 CB ILE A 18 12.094 0.621 4.050 1.00 0.00 C ATOM 308 CG1 ILE A 18 10.607 0.256 4.072 1.00 0.00 C ATOM 309 CG2 ILE A 18 12.313 1.963 4.739 1.00 0.00 C ATOM 310 CD1 ILE A 18 10.038 0.098 5.465 1.00 0.00 C ATOM 0 H ILE A 18 12.417 -1.364 2.298 1.00 0.00 H new ATOM 0 HA ILE A 18 12.150 1.560 2.137 1.00 0.00 H new ATOM 0 HB ILE A 18 12.649 -0.149 4.585 1.00 0.00 H new ATOM 0 HG12 ILE A 18 10.045 1.027 3.545 1.00 0.00 H new ATOM 0 HG13 ILE A 18 10.463 -0.674 3.523 1.00 0.00 H new ATOM 0 HG21 ILE A 18 11.946 1.910 5.764 1.00 0.00 H new ATOM 0 HG22 ILE A 18 13.377 2.199 4.746 1.00 0.00 H new ATOM 0 HG23 ILE A 18 11.772 2.741 4.200 1.00 0.00 H new ATOM 0 HD11 ILE A 18 8.981 -0.160 5.399 1.00 0.00 H new ATOM 0 HD12 ILE A 18 10.573 -0.694 5.989 1.00 0.00 H new ATOM 0 HD13 ILE A 18 10.149 1.034 6.012 1.00 0.00 H new ATOM 322 N LYS A 19 14.565 1.857 1.915 1.00 0.00 N ATOM 323 CA LYS A 19 15.973 2.144 1.687 1.00 0.00 C ATOM 324 C LYS A 19 16.782 2.274 2.990 1.00 0.00 C ATOM 325 O LYS A 19 18.017 2.276 2.959 1.00 0.00 O ATOM 326 CB LYS A 19 16.072 3.436 0.868 1.00 0.00 C ATOM 327 CG LYS A 19 17.478 3.772 0.422 1.00 0.00 C ATOM 328 CD LYS A 19 17.983 2.812 -0.646 1.00 0.00 C ATOM 329 CE LYS A 19 17.259 3.013 -1.969 1.00 0.00 C ATOM 330 NZ LYS A 19 17.719 2.056 -3.007 1.00 0.00 N ATOM 0 H LYS A 19 13.942 2.550 1.501 1.00 0.00 H new ATOM 0 HA LYS A 19 16.408 1.303 1.147 1.00 0.00 H new ATOM 0 HB2 LYS A 19 15.434 3.347 -0.011 1.00 0.00 H new ATOM 0 HB3 LYS A 19 15.683 4.262 1.463 1.00 0.00 H new ATOM 0 HG2 LYS A 19 17.502 4.790 0.034 1.00 0.00 H new ATOM 0 HG3 LYS A 19 18.148 3.743 1.282 1.00 0.00 H new ATOM 0 HD2 LYS A 19 19.053 2.959 -0.791 1.00 0.00 H new ATOM 0 HD3 LYS A 19 17.845 1.785 -0.307 1.00 0.00 H new ATOM 0 HE2 LYS A 19 16.186 2.894 -1.817 1.00 0.00 H new ATOM 0 HE3 LYS A 19 17.420 4.033 -2.319 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 17.200 2.228 -3.892 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 18.738 2.186 -3.172 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 17.542 1.083 -2.685 1.00 0.00 H new ATOM 344 N ARG A 20 16.097 2.385 4.126 1.00 0.00 N ATOM 345 CA ARG A 20 16.772 2.509 5.416 1.00 0.00 C ATOM 346 C ARG A 20 17.732 1.337 5.647 1.00 0.00 C ATOM 347 O ARG A 20 17.383 0.179 5.398 1.00 0.00 O ATOM 348 CB ARG A 20 15.758 2.582 6.566 1.00 0.00 C ATOM 349 CG ARG A 20 15.000 1.286 6.814 1.00 0.00 C ATOM 350 CD ARG A 20 14.282 1.307 8.153 1.00 0.00 C ATOM 351 NE ARG A 20 15.221 1.455 9.264 1.00 0.00 N ATOM 352 CZ ARG A 20 15.076 0.879 10.457 1.00 0.00 C ATOM 353 NH1 ARG A 20 14.004 0.141 10.721 1.00 0.00 N ATOM 354 NH2 ARG A 20 16.006 1.048 11.388 1.00 0.00 N ATOM 0 H ARG A 20 15.078 2.392 4.180 1.00 0.00 H new ATOM 0 HA ARG A 20 17.345 3.436 5.396 1.00 0.00 H new ATOM 0 HB2 ARG A 20 16.282 2.864 7.480 1.00 0.00 H new ATOM 0 HB3 ARG A 20 15.040 3.374 6.353 1.00 0.00 H new ATOM 0 HG2 ARG A 20 14.276 1.128 6.014 1.00 0.00 H new ATOM 0 HG3 ARG A 20 15.694 0.446 6.786 1.00 0.00 H new ATOM 0 HD2 ARG A 20 13.565 2.128 8.170 1.00 0.00 H new ATOM 0 HD3 ARG A 20 13.714 0.385 8.276 1.00 0.00 H new ATOM 0 HE ARG A 20 16.044 2.039 9.116 1.00 0.00 H new ATOM 0 HH11 ARG A 20 13.285 0.012 10.009 1.00 0.00 H new ATOM 0 HH12 ARG A 20 13.899 -0.297 11.636 1.00 0.00 H new ATOM 0 HH21 ARG A 20 16.829 1.617 11.190 1.00 0.00 H new ATOM 0 HH22 ARG A 20 15.898 0.609 12.302 1.00 0.00 H new ATOM 368 N PRO A 21 18.964 1.624 6.107 1.00 0.00 N ATOM 369 CA PRO A 21 19.952 0.587 6.413 1.00 0.00 C ATOM 370 C PRO A 21 19.453 -0.363 7.493 1.00 0.00 C ATOM 371 O PRO A 21 19.482 -0.039 8.681 1.00 0.00 O ATOM 372 CB PRO A 21 21.168 1.368 6.918 1.00 0.00 C ATOM 373 CG PRO A 21 20.976 2.757 6.419 1.00 0.00 C ATOM 374 CD PRO A 21 19.493 2.975 6.357 1.00 0.00 C ATOM 0 HA PRO A 21 20.170 -0.035 5.544 1.00 0.00 H new ATOM 0 HB2 PRO A 21 21.226 1.345 8.006 1.00 0.00 H new ATOM 0 HB3 PRO A 21 22.096 0.939 6.540 1.00 0.00 H new ATOM 0 HG2 PRO A 21 21.449 3.479 7.085 1.00 0.00 H new ATOM 0 HG3 PRO A 21 21.430 2.884 5.436 1.00 0.00 H new ATOM 0 HD2 PRO A 21 19.108 3.392 7.288 1.00 0.00 H new ATOM 0 HD3 PRO A 21 19.221 3.668 5.561 1.00 0.00 H new ATOM 382 N SER A 22 18.979 -1.520 7.074 1.00 0.00 N ATOM 383 CA SER A 22 18.443 -2.501 7.993 1.00 0.00 C ATOM 384 C SER A 22 19.488 -3.573 8.282 1.00 0.00 C ATOM 385 O SER A 22 20.158 -3.492 9.334 1.00 0.00 O ATOM 386 CB SER A 22 17.182 -3.128 7.400 1.00 0.00 C ATOM 387 OG SER A 22 16.308 -2.130 6.887 1.00 0.00 O ATOM 388 OXT SER A 22 19.660 -4.477 7.437 1.00 0.00 O ATOM 0 H SER A 22 18.955 -1.804 6.095 1.00 0.00 H new ATOM 0 HA SER A 22 18.184 -2.011 8.931 1.00 0.00 H new ATOM 0 HB2 SER A 22 17.456 -3.820 6.604 1.00 0.00 H new ATOM 0 HB3 SER A 22 16.667 -3.709 8.165 1.00 0.00 H new ATOM 0 HG SER A 22 16.820 -1.494 6.345 1.00 0.00 H new TER 394 SER A 22