USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 204 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 Set 1.1: A 12 CYS SG : rot 55:sc= -0.234 USER MOD Set 1.2: A 15 CYS SG : rot -153:sc= -1.04 USER MOD Set 1.3: A 28 HIS : no HE2:sc= -0.462 K(o=-5.4,f=-10) USER MOD Set 1.4: A 32 HIS : no HD1:sc= -3.68! C(o=-5.4!,f=-9.8!) USER MOD Set 2.1: A 13 HIS :FLIP no HD1:sc= -0.2 F(o=-1.7,f=-0.26) USER MOD Set 2.2: A 29 MET CE :methyl -131:sc= -0.0593 (180deg=-0.193) USER MOD Single : A 10 TYR OH : rot 180:sc=-0.00104 USER MOD Single : A 18 LYS NZ :NH3+ -168:sc= 0 (180deg=-0.0597) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -4.12 K(o=-4.1,f=-11!) USER MOD ----------------------------------------------------------------- ATOM 85 N LEU A 9 -6.063 -8.938 -2.926 1.00 0.00 N ATOM 86 CA LEU A 9 -6.131 -8.528 -4.325 1.00 0.00 C ATOM 87 C LEU A 9 -5.006 -7.555 -4.662 1.00 0.00 C ATOM 88 O LEU A 9 -4.338 -7.693 -5.687 1.00 0.00 O ATOM 89 CB LEU A 9 -7.486 -7.882 -4.622 1.00 0.00 C ATOM 90 CG LEU A 9 -8.625 -8.842 -4.967 1.00 0.00 C ATOM 91 CD1 LEU A 9 -9.971 -8.157 -4.792 1.00 0.00 C ATOM 92 CD2 LEU A 9 -8.471 -9.363 -6.389 1.00 0.00 C ATOM 0 HA LEU A 9 -6.015 -9.417 -4.945 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -7.784 -7.294 -3.754 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.360 -7.186 -5.451 1.00 0.00 H new ATOM 0 HG LEU A 9 -8.580 -9.690 -4.284 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -10.770 -8.855 -5.042 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -10.083 -7.833 -3.757 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -10.027 -7.291 -5.451 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -9.290 -10.045 -6.617 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -8.490 -8.526 -7.087 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -7.522 -9.892 -6.482 1.00 0.00 H new ATOM 104 N TYR A 10 -4.801 -6.572 -3.793 1.00 0.00 N ATOM 105 CA TYR A 10 -3.757 -5.575 -3.999 1.00 0.00 C ATOM 106 C TYR A 10 -2.381 -6.153 -3.680 1.00 0.00 C ATOM 107 O TYR A 10 -2.216 -6.895 -2.712 1.00 0.00 O ATOM 108 CB TYR A 10 -4.018 -4.344 -3.129 1.00 0.00 C ATOM 109 CG TYR A 10 -5.384 -3.731 -3.342 1.00 0.00 C ATOM 110 CD1 TYR A 10 -5.583 -2.746 -4.301 1.00 0.00 C ATOM 111 CD2 TYR A 10 -6.476 -4.139 -2.586 1.00 0.00 C ATOM 112 CE1 TYR A 10 -6.829 -2.183 -4.499 1.00 0.00 C ATOM 113 CE2 TYR A 10 -7.726 -3.583 -2.777 1.00 0.00 C ATOM 114 CZ TYR A 10 -7.897 -2.605 -3.735 1.00 0.00 C ATOM 115 OH TYR A 10 -9.140 -2.047 -3.930 1.00 0.00 O ATOM 0 H TYR A 10 -5.344 -6.444 -2.939 1.00 0.00 H new ATOM 0 HA TYR A 10 -3.774 -5.281 -5.048 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -3.913 -4.622 -2.080 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -3.256 -3.594 -3.338 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -4.749 -2.415 -4.902 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -6.345 -4.905 -1.836 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -6.966 -1.417 -5.248 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -8.564 -3.912 -2.180 1.00 0.00 H new ATOM 0 HH TYR A 10 -9.782 -2.455 -3.313 1.00 0.00 H new ATOM 125 N ASP A 11 -1.397 -5.807 -4.502 1.00 0.00 N ATOM 126 CA ASP A 11 -0.034 -6.289 -4.309 1.00 0.00 C ATOM 127 C ASP A 11 0.974 -5.160 -4.500 1.00 0.00 C ATOM 128 O ASP A 11 0.798 -4.295 -5.358 1.00 0.00 O ATOM 129 CB ASP A 11 0.269 -7.430 -5.281 1.00 0.00 C ATOM 130 CG ASP A 11 1.740 -7.512 -5.638 1.00 0.00 C ATOM 131 OD1 ASP A 11 2.161 -6.813 -6.583 1.00 0.00 O ATOM 132 OD2 ASP A 11 2.471 -8.276 -4.972 1.00 0.00 O ATOM 0 H ASP A 11 -1.517 -5.194 -5.309 1.00 0.00 H new ATOM 0 HA ASP A 11 0.052 -6.660 -3.288 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -0.047 -8.374 -4.838 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -0.315 -7.293 -6.191 1.00 0.00 H new ATOM 137 N CYS A 12 2.031 -5.175 -3.694 1.00 0.00 N ATOM 138 CA CYS A 12 3.067 -4.152 -3.772 1.00 0.00 C ATOM 139 C CYS A 12 4.221 -4.614 -4.657 1.00 0.00 C ATOM 140 O CYS A 12 4.849 -5.640 -4.392 1.00 0.00 O ATOM 141 CB CYS A 12 3.586 -3.814 -2.373 1.00 0.00 C ATOM 142 SG CYS A 12 4.745 -2.410 -2.330 1.00 0.00 S ATOM 0 H CYS A 12 2.192 -5.885 -2.979 1.00 0.00 H new ATOM 0 HA CYS A 12 2.628 -3.258 -4.215 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.737 -3.591 -1.726 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.080 -4.692 -1.958 1.00 0.00 H new ATOM 0 HG CYS A 12 4.194 -1.375 -2.892 1.00 0.00 H new ATOM 147 N HIS A 13 4.496 -3.850 -5.709 1.00 0.00 N ATOM 148 CA HIS A 13 5.576 -4.180 -6.633 1.00 0.00 C ATOM 149 C HIS A 13 6.930 -3.788 -6.048 1.00 0.00 C ATOM 150 O HIS A 13 7.965 -3.950 -6.694 1.00 0.00 O ATOM 151 CB HIS A 13 5.363 -3.474 -7.972 1.00 0.00 C ATOM 152 CG HIS A 13 5.193 -1.991 -7.848 1.00 0.00 C ATOM 153 ND1 HIS A 13 6.036 -1.040 -7.382 1.00 0.00 N flip ATOM 154 CD2 HIS A 13 4.044 -1.331 -8.227 1.00 0.00 C flip ATOM 155 CE1 HIS A 13 5.387 0.166 -7.488 1.00 0.00 C flip ATOM 156 NE2 HIS A 13 4.187 -0.037 -8.001 1.00 0.00 N flip ATOM 0 H HIS A 13 3.986 -2.998 -5.943 1.00 0.00 H new ATOM 0 HA HIS A 13 5.567 -5.258 -6.793 1.00 0.00 H new ATOM 0 HB2 HIS A 13 6.214 -3.681 -8.621 1.00 0.00 H new ATOM 0 HB3 HIS A 13 4.482 -3.893 -8.458 1.00 0.00 H new ATOM 0 HD2 HIS A 13 3.164 -1.798 -8.644 1.00 0.00 H new ATOM 0 HE1 HIS A 13 5.792 1.124 -7.199 1.00 0.00 H new ATOM 0 HE2 HIS A 13 3.489 0.683 -8.190 1.00 0.00 H new ATOM 164 N ILE A 14 6.913 -3.273 -4.823 1.00 0.00 N ATOM 165 CA ILE A 14 8.139 -2.859 -4.153 1.00 0.00 C ATOM 166 C ILE A 14 8.737 -4.005 -3.344 1.00 0.00 C ATOM 167 O ILE A 14 9.878 -4.410 -3.568 1.00 0.00 O ATOM 168 CB ILE A 14 7.893 -1.660 -3.219 1.00 0.00 C ATOM 169 CG1 ILE A 14 7.128 -0.560 -3.956 1.00 0.00 C ATOM 170 CG2 ILE A 14 9.213 -1.126 -2.683 1.00 0.00 C ATOM 171 CD1 ILE A 14 7.946 0.136 -5.021 1.00 0.00 C ATOM 0 H ILE A 14 6.064 -3.133 -4.275 1.00 0.00 H new ATOM 0 HA ILE A 14 8.840 -2.563 -4.933 1.00 0.00 H new ATOM 0 HB ILE A 14 7.289 -1.994 -2.375 1.00 0.00 H new ATOM 0 HG12 ILE A 14 6.240 -0.993 -4.417 1.00 0.00 H new ATOM 0 HG13 ILE A 14 6.784 0.179 -3.233 1.00 0.00 H new ATOM 0 HG21 ILE A 14 9.022 -0.279 -2.024 1.00 0.00 H new ATOM 0 HG22 ILE A 14 9.724 -1.911 -2.125 1.00 0.00 H new ATOM 0 HG23 ILE A 14 9.840 -0.805 -3.515 1.00 0.00 H new ATOM 0 HD11 ILE A 14 7.340 0.904 -5.502 1.00 0.00 H new ATOM 0 HD12 ILE A 14 8.821 0.598 -4.564 1.00 0.00 H new ATOM 0 HD13 ILE A 14 8.268 -0.592 -5.766 1.00 0.00 H new ATOM 183 N CYS A 15 7.958 -4.526 -2.402 1.00 0.00 N ATOM 184 CA CYS A 15 8.408 -5.627 -1.559 1.00 0.00 C ATOM 185 C CYS A 15 7.642 -6.907 -1.881 1.00 0.00 C ATOM 186 O CYS A 15 7.790 -7.919 -1.196 1.00 0.00 O ATOM 187 CB CYS A 15 8.230 -5.272 -0.081 1.00 0.00 C ATOM 188 SG CYS A 15 6.580 -4.622 0.334 1.00 0.00 S ATOM 0 H CYS A 15 7.011 -4.203 -2.203 1.00 0.00 H new ATOM 0 HA CYS A 15 9.466 -5.796 -1.760 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.420 -6.161 0.521 1.00 0.00 H new ATOM 0 HB3 CYS A 15 8.981 -4.532 0.197 1.00 0.00 H new ATOM 0 HG CYS A 15 6.668 -3.848 1.375 1.00 0.00 H new ATOM 193 N GLU A 16 6.824 -6.853 -2.927 1.00 0.00 N ATOM 194 CA GLU A 16 6.035 -8.008 -3.339 1.00 0.00 C ATOM 195 C GLU A 16 5.038 -8.402 -2.252 1.00 0.00 C ATOM 196 O GLU A 16 4.814 -9.586 -2.001 1.00 0.00 O ATOM 197 CB GLU A 16 6.950 -9.191 -3.660 1.00 0.00 C ATOM 198 CG GLU A 16 7.413 -9.228 -5.107 1.00 0.00 C ATOM 199 CD GLU A 16 8.038 -10.557 -5.486 1.00 0.00 C ATOM 200 OE1 GLU A 16 8.878 -11.059 -4.711 1.00 0.00 O ATOM 201 OE2 GLU A 16 7.686 -11.094 -6.557 1.00 0.00 O ATOM 0 H GLU A 16 6.690 -6.023 -3.504 1.00 0.00 H new ATOM 0 HA GLU A 16 5.479 -7.734 -4.236 1.00 0.00 H new ATOM 0 HB2 GLU A 16 7.823 -9.151 -3.009 1.00 0.00 H new ATOM 0 HB3 GLU A 16 6.424 -10.118 -3.432 1.00 0.00 H new ATOM 0 HG2 GLU A 16 6.564 -9.030 -5.761 1.00 0.00 H new ATOM 0 HG3 GLU A 16 8.136 -8.430 -5.274 1.00 0.00 H new ATOM 208 N ARG A 17 4.445 -7.401 -1.611 1.00 0.00 N ATOM 209 CA ARG A 17 3.474 -7.641 -0.550 1.00 0.00 C ATOM 210 C ARG A 17 2.056 -7.687 -1.111 1.00 0.00 C ATOM 211 O ARG A 17 1.845 -7.513 -2.312 1.00 0.00 O ATOM 212 CB ARG A 17 3.576 -6.553 0.520 1.00 0.00 C ATOM 213 CG ARG A 17 4.519 -6.905 1.659 1.00 0.00 C ATOM 214 CD ARG A 17 4.298 -6.003 2.864 1.00 0.00 C ATOM 215 NE ARG A 17 4.919 -6.542 4.071 1.00 0.00 N ATOM 216 CZ ARG A 17 6.193 -6.346 4.392 1.00 0.00 C ATOM 217 NH1 ARG A 17 6.977 -5.628 3.599 1.00 0.00 N ATOM 218 NH2 ARG A 17 6.686 -6.868 5.508 1.00 0.00 N ATOM 0 H ARG A 17 4.620 -6.416 -1.808 1.00 0.00 H new ATOM 0 HA ARG A 17 3.699 -8.607 -0.098 1.00 0.00 H new ATOM 0 HB2 ARG A 17 3.913 -5.627 0.054 1.00 0.00 H new ATOM 0 HB3 ARG A 17 2.583 -6.362 0.927 1.00 0.00 H new ATOM 0 HG2 ARG A 17 4.369 -7.945 1.949 1.00 0.00 H new ATOM 0 HG3 ARG A 17 5.551 -6.815 1.320 1.00 0.00 H new ATOM 0 HD2 ARG A 17 4.707 -5.014 2.657 1.00 0.00 H new ATOM 0 HD3 ARG A 17 3.228 -5.877 3.032 1.00 0.00 H new ATOM 0 HE ARG A 17 4.343 -7.099 4.702 1.00 0.00 H new ATOM 0 HH11 ARG A 17 6.602 -5.225 2.740 1.00 0.00 H new ATOM 0 HH12 ARG A 17 7.955 -5.479 3.848 1.00 0.00 H new ATOM 0 HH21 ARG A 17 6.086 -7.421 6.121 1.00 0.00 H new ATOM 0 HH22 ARG A 17 7.664 -6.717 5.753 1.00 0.00 H new ATOM 232 N LYS A 18 1.086 -7.922 -0.234 1.00 0.00 N ATOM 233 CA LYS A 18 -0.313 -7.990 -0.640 1.00 0.00 C ATOM 234 C LYS A 18 -1.226 -7.468 0.464 1.00 0.00 C ATOM 235 O LYS A 18 -0.984 -7.705 1.648 1.00 0.00 O ATOM 236 CB LYS A 18 -0.694 -9.430 -0.992 1.00 0.00 C ATOM 237 CG LYS A 18 0.158 -10.032 -2.097 1.00 0.00 C ATOM 238 CD LYS A 18 -0.628 -11.037 -2.922 1.00 0.00 C ATOM 239 CE LYS A 18 -0.664 -12.402 -2.253 1.00 0.00 C ATOM 240 NZ LYS A 18 0.635 -13.118 -2.384 1.00 0.00 N ATOM 0 H LYS A 18 1.243 -8.069 0.763 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.440 -7.361 -1.521 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -0.606 -10.049 -0.099 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.740 -9.456 -1.296 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.529 -9.238 -2.745 1.00 0.00 H new ATOM 0 HG3 LYS A 18 1.029 -10.520 -1.661 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -1.646 -10.674 -3.066 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.179 -11.127 -3.911 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.908 -12.283 -1.197 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -1.457 -13.004 -2.698 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.514 -14.111 -2.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.956 -13.076 -3.372 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 1.343 -12.667 -1.771 1.00 0.00 H new ATOM 254 N PHE A 19 -2.277 -6.757 0.070 1.00 0.00 N ATOM 255 CA PHE A 19 -3.227 -6.201 1.027 1.00 0.00 C ATOM 256 C PHE A 19 -4.659 -6.568 0.648 1.00 0.00 C ATOM 257 O PHE A 19 -4.891 -7.303 -0.313 1.00 0.00 O ATOM 258 CB PHE A 19 -3.081 -4.680 1.098 1.00 0.00 C ATOM 259 CG PHE A 19 -1.706 -4.228 1.503 1.00 0.00 C ATOM 260 CD1 PHE A 19 -0.658 -4.260 0.598 1.00 0.00 C ATOM 261 CD2 PHE A 19 -1.463 -3.772 2.788 1.00 0.00 C ATOM 262 CE1 PHE A 19 0.608 -3.846 0.968 1.00 0.00 C ATOM 263 CE2 PHE A 19 -0.200 -3.356 3.164 1.00 0.00 C ATOM 264 CZ PHE A 19 0.837 -3.392 2.252 1.00 0.00 C ATOM 0 H PHE A 19 -2.493 -6.552 -0.906 1.00 0.00 H new ATOM 0 HA PHE A 19 -3.008 -6.626 2.006 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.323 -4.254 0.124 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -3.808 -4.286 1.808 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.832 -4.612 -0.408 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -2.270 -3.741 3.505 1.00 0.00 H new ATOM 0 HE1 PHE A 19 1.417 -3.878 0.254 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.024 -3.003 4.169 1.00 0.00 H new ATOM 0 HZ PHE A 19 1.825 -3.066 2.543 1.00 0.00 H new ATOM 274 N LYS A 20 -5.617 -6.051 1.409 1.00 0.00 N ATOM 275 CA LYS A 20 -7.027 -6.323 1.155 1.00 0.00 C ATOM 276 C LYS A 20 -7.696 -5.132 0.476 1.00 0.00 C ATOM 277 O LYS A 20 -8.506 -5.300 -0.435 1.00 0.00 O ATOM 278 CB LYS A 20 -7.749 -6.648 2.465 1.00 0.00 C ATOM 279 CG LYS A 20 -7.356 -7.989 3.059 1.00 0.00 C ATOM 280 CD LYS A 20 -8.041 -9.140 2.340 1.00 0.00 C ATOM 281 CE LYS A 20 -9.460 -9.348 2.845 1.00 0.00 C ATOM 282 NZ LYS A 20 -10.288 -10.116 1.874 1.00 0.00 N ATOM 0 H LYS A 20 -5.443 -5.441 2.208 1.00 0.00 H new ATOM 0 HA LYS A 20 -7.092 -7.183 0.489 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -7.538 -5.863 3.191 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -8.825 -6.639 2.289 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -6.275 -8.112 2.997 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -7.620 -8.011 4.116 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -8.061 -8.941 1.269 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -7.465 -10.054 2.484 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -9.432 -9.878 3.797 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -9.924 -8.380 3.032 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -11.248 -10.236 2.255 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -10.336 -9.599 0.973 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -9.859 -11.050 1.715 1.00 0.00 H new ATOM 296 N ASN A 21 -7.351 -3.930 0.924 1.00 0.00 N ATOM 297 CA ASN A 21 -7.918 -2.711 0.358 1.00 0.00 C ATOM 298 C ASN A 21 -6.831 -1.850 -0.278 1.00 0.00 C ATOM 299 O ASN A 21 -5.682 -1.859 0.162 1.00 0.00 O ATOM 300 CB ASN A 21 -8.648 -1.913 1.440 1.00 0.00 C ATOM 301 CG ASN A 21 -7.809 -1.730 2.690 1.00 0.00 C ATOM 302 OD1 ASN A 21 -7.394 -0.618 3.015 1.00 0.00 O ATOM 303 ND2 ASN A 21 -7.554 -2.825 3.396 1.00 0.00 N ATOM 0 H ASN A 21 -6.681 -3.773 1.677 1.00 0.00 H new ATOM 0 HA ASN A 21 -8.630 -2.997 -0.416 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -8.922 -0.935 1.044 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -9.576 -2.423 1.700 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -6.993 -2.765 4.246 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -7.919 -3.727 3.089 1.00 0.00 H new ATOM 310 N GLU A 22 -7.204 -1.107 -1.315 1.00 0.00 N ATOM 311 CA GLU A 22 -6.260 -0.240 -2.012 1.00 0.00 C ATOM 312 C GLU A 22 -5.568 0.707 -1.035 1.00 0.00 C ATOM 313 O GLU A 22 -4.429 1.120 -1.255 1.00 0.00 O ATOM 314 CB GLU A 22 -6.978 0.565 -3.097 1.00 0.00 C ATOM 315 CG GLU A 22 -6.035 1.326 -4.014 1.00 0.00 C ATOM 316 CD GLU A 22 -6.698 2.522 -4.669 1.00 0.00 C ATOM 317 OE1 GLU A 22 -7.672 3.050 -4.092 1.00 0.00 O ATOM 318 OE2 GLU A 22 -6.243 2.931 -5.758 1.00 0.00 O ATOM 0 H GLU A 22 -8.152 -1.088 -1.691 1.00 0.00 H new ATOM 0 HA GLU A 22 -5.503 -0.871 -2.478 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -7.587 -0.112 -3.696 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -7.659 1.272 -2.623 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -5.171 1.663 -3.442 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -5.663 0.653 -4.787 1.00 0.00 H new ATOM 325 N LEU A 23 -6.264 1.046 0.044 1.00 0.00 N ATOM 326 CA LEU A 23 -5.718 1.945 1.055 1.00 0.00 C ATOM 327 C LEU A 23 -4.551 1.293 1.790 1.00 0.00 C ATOM 328 O LEU A 23 -3.425 1.789 1.751 1.00 0.00 O ATOM 329 CB LEU A 23 -6.806 2.342 2.054 1.00 0.00 C ATOM 330 CG LEU A 23 -6.325 3.022 3.336 1.00 0.00 C ATOM 331 CD1 LEU A 23 -5.672 4.358 3.018 1.00 0.00 C ATOM 332 CD2 LEU A 23 -7.481 3.209 4.307 1.00 0.00 C ATOM 0 H LEU A 23 -7.207 0.712 0.242 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.352 2.839 0.551 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -7.505 3.011 1.552 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.363 1.446 2.329 1.00 0.00 H new ATOM 0 HG LEU A 23 -5.581 2.380 3.808 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -5.336 4.828 3.942 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -4.817 4.198 2.361 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -6.394 5.007 2.523 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -7.120 3.694 5.214 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -8.248 3.830 3.844 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -7.905 2.237 4.560 1.00 0.00 H new ATOM 344 N ASP A 24 -4.827 0.177 2.456 1.00 0.00 N ATOM 345 CA ASP A 24 -3.800 -0.545 3.197 1.00 0.00 C ATOM 346 C ASP A 24 -2.534 -0.701 2.359 1.00 0.00 C ATOM 347 O ASP A 24 -1.421 -0.598 2.874 1.00 0.00 O ATOM 348 CB ASP A 24 -4.318 -1.921 3.621 1.00 0.00 C ATOM 349 CG ASP A 24 -3.671 -2.414 4.900 1.00 0.00 C ATOM 350 OD1 ASP A 24 -3.104 -1.581 5.637 1.00 0.00 O ATOM 351 OD2 ASP A 24 -3.731 -3.634 5.163 1.00 0.00 O ATOM 0 H ASP A 24 -5.754 -0.247 2.498 1.00 0.00 H new ATOM 0 HA ASP A 24 -3.556 0.033 4.088 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -5.398 -1.873 3.759 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -4.130 -2.639 2.822 1.00 0.00 H new ATOM 356 N ARG A 25 -2.713 -0.950 1.066 1.00 0.00 N ATOM 357 CA ARG A 25 -1.586 -1.122 0.158 1.00 0.00 C ATOM 358 C ARG A 25 -0.964 0.225 -0.198 1.00 0.00 C ATOM 359 O ARG A 25 0.257 0.381 -0.180 1.00 0.00 O ATOM 360 CB ARG A 25 -2.034 -1.841 -1.115 1.00 0.00 C ATOM 361 CG ARG A 25 -0.890 -2.460 -1.901 1.00 0.00 C ATOM 362 CD ARG A 25 -0.311 -1.478 -2.908 1.00 0.00 C ATOM 363 NE ARG A 25 -1.323 -0.993 -3.844 1.00 0.00 N ATOM 364 CZ ARG A 25 -1.039 -0.287 -4.932 1.00 0.00 C ATOM 365 NH1 ARG A 25 0.219 0.016 -5.220 1.00 0.00 N ATOM 366 NH2 ARG A 25 -2.015 0.118 -5.735 1.00 0.00 N ATOM 0 H ARG A 25 -3.628 -1.037 0.624 1.00 0.00 H new ATOM 0 HA ARG A 25 -0.834 -1.728 0.664 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -2.745 -2.623 -0.849 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -2.562 -1.134 -1.755 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.108 -2.782 -1.214 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -1.244 -3.350 -2.421 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.128 -0.632 -2.379 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.494 -1.960 -3.462 1.00 0.00 H new ATOM 0 HE ARG A 25 -2.301 -1.209 -3.651 1.00 0.00 H new ATOM 0 HH11 ARG A 25 0.972 -0.293 -4.605 1.00 0.00 H new ATOM 0 HH12 ARG A 25 0.434 0.558 -6.057 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -2.984 -0.113 -5.516 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -1.796 0.660 -6.571 1.00 0.00 H new ATOM 380 N ASP A 26 -1.812 1.195 -0.522 1.00 0.00 N ATOM 381 CA ASP A 26 -1.346 2.529 -0.882 1.00 0.00 C ATOM 382 C ASP A 26 -0.568 3.161 0.267 1.00 0.00 C ATOM 383 O ASP A 26 0.622 3.449 0.139 1.00 0.00 O ATOM 384 CB ASP A 26 -2.530 3.420 -1.264 1.00 0.00 C ATOM 385 CG ASP A 26 -2.831 3.376 -2.749 1.00 0.00 C ATOM 386 OD1 ASP A 26 -3.086 2.271 -3.271 1.00 0.00 O ATOM 387 OD2 ASP A 26 -2.813 4.448 -3.391 1.00 0.00 O ATOM 0 H ASP A 26 -2.826 1.082 -0.543 1.00 0.00 H new ATOM 0 HA ASP A 26 -0.680 2.435 -1.740 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -3.413 3.105 -0.708 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -2.318 4.448 -0.969 1.00 0.00 H new ATOM 392 N ARG A 27 -1.248 3.376 1.388 1.00 0.00 N ATOM 393 CA ARG A 27 -0.621 3.977 2.559 1.00 0.00 C ATOM 394 C ARG A 27 0.709 3.297 2.872 1.00 0.00 C ATOM 395 O ARG A 27 1.624 3.919 3.413 1.00 0.00 O ATOM 396 CB ARG A 27 -1.552 3.880 3.769 1.00 0.00 C ATOM 397 CG ARG A 27 -1.639 2.482 4.360 1.00 0.00 C ATOM 398 CD ARG A 27 -1.897 2.526 5.858 1.00 0.00 C ATOM 399 NE ARG A 27 -0.656 2.513 6.628 1.00 0.00 N ATOM 400 CZ ARG A 27 -0.576 2.091 7.885 1.00 0.00 C ATOM 401 NH1 ARG A 27 -1.658 1.650 8.510 1.00 0.00 N ATOM 402 NH2 ARG A 27 0.590 2.110 8.519 1.00 0.00 N ATOM 0 H ARG A 27 -2.233 3.143 1.510 1.00 0.00 H new ATOM 0 HA ARG A 27 -0.430 5.027 2.339 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -1.206 4.570 4.539 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -2.550 4.204 3.475 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -2.438 1.927 3.868 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -0.711 1.945 4.165 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -2.465 3.424 6.102 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -2.511 1.672 6.145 1.00 0.00 H new ATOM 0 HE ARG A 27 0.196 2.846 6.176 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -2.556 1.634 8.026 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -1.593 1.327 9.475 1.00 0.00 H new ATOM 0 HH21 ARG A 27 1.425 2.449 8.041 1.00 0.00 H new ATOM 0 HH22 ARG A 27 0.651 1.786 9.484 1.00 0.00 H new ATOM 416 N HIS A 28 0.809 2.017 2.528 1.00 0.00 N ATOM 417 CA HIS A 28 2.027 1.253 2.772 1.00 0.00 C ATOM 418 C HIS A 28 3.168 1.752 1.890 1.00 0.00 C ATOM 419 O HIS A 28 4.278 1.985 2.367 1.00 0.00 O ATOM 420 CB HIS A 28 1.782 -0.234 2.516 1.00 0.00 C ATOM 421 CG HIS A 28 3.008 -0.977 2.082 1.00 0.00 C ATOM 422 ND1 HIS A 28 4.014 -1.343 2.952 1.00 0.00 N ATOM 423 CD2 HIS A 28 3.386 -1.426 0.862 1.00 0.00 C ATOM 424 CE1 HIS A 28 4.958 -1.982 2.285 1.00 0.00 C ATOM 425 NE2 HIS A 28 4.601 -2.046 1.015 1.00 0.00 N ATOM 0 H HIS A 28 0.061 1.487 2.080 1.00 0.00 H new ATOM 0 HA HIS A 28 2.310 1.392 3.815 1.00 0.00 H new ATOM 0 HB2 HIS A 28 1.393 -0.692 3.426 1.00 0.00 H new ATOM 0 HB3 HIS A 28 1.013 -0.341 1.751 1.00 0.00 H new ATOM 0 HD1 HIS A 28 4.027 -1.150 3.954 1.00 0.00 H new ATOM 0 HD2 HIS A 28 2.834 -1.317 -0.060 1.00 0.00 H new ATOM 0 HE1 HIS A 28 5.867 -2.384 2.707 1.00 0.00 H new ATOM 433 N MET A 29 2.885 1.913 0.601 1.00 0.00 N ATOM 434 CA MET A 29 3.888 2.384 -0.347 1.00 0.00 C ATOM 435 C MET A 29 4.716 3.515 0.254 1.00 0.00 C ATOM 436 O MET A 29 5.886 3.691 -0.088 1.00 0.00 O ATOM 437 CB MET A 29 3.216 2.859 -1.638 1.00 0.00 C ATOM 438 CG MET A 29 2.332 1.806 -2.286 1.00 0.00 C ATOM 439 SD MET A 29 3.265 0.372 -2.856 1.00 0.00 S ATOM 440 CE MET A 29 3.868 0.966 -4.434 1.00 0.00 C ATOM 0 H MET A 29 1.971 1.724 0.190 1.00 0.00 H new ATOM 0 HA MET A 29 4.554 1.552 -0.576 1.00 0.00 H new ATOM 0 HB2 MET A 29 2.615 3.743 -1.421 1.00 0.00 H new ATOM 0 HB3 MET A 29 3.985 3.163 -2.348 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.576 1.482 -1.571 1.00 0.00 H new ATOM 0 HG3 MET A 29 1.804 2.250 -3.130 1.00 0.00 H new ATOM 0 HE1 MET A 29 3.666 0.222 -5.204 1.00 0.00 H new ATOM 0 HE2 MET A 29 3.364 1.898 -4.689 1.00 0.00 H new ATOM 0 HE3 MET A 29 4.942 1.140 -4.371 1.00 0.00 H new ATOM 450 N LEU A 30 4.102 4.280 1.151 1.00 0.00 N ATOM 451 CA LEU A 30 4.783 5.394 1.800 1.00 0.00 C ATOM 452 C LEU A 30 6.073 4.930 2.469 1.00 0.00 C ATOM 453 O LEU A 30 7.122 5.557 2.322 1.00 0.00 O ATOM 454 CB LEU A 30 3.864 6.046 2.835 1.00 0.00 C ATOM 455 CG LEU A 30 2.451 6.385 2.359 1.00 0.00 C ATOM 456 CD1 LEU A 30 1.547 6.686 3.544 1.00 0.00 C ATOM 457 CD2 LEU A 30 2.482 7.563 1.396 1.00 0.00 C ATOM 0 H LEU A 30 3.134 4.149 1.445 1.00 0.00 H new ATOM 0 HA LEU A 30 5.037 6.127 1.035 1.00 0.00 H new ATOM 0 HB2 LEU A 30 3.786 5.379 3.694 1.00 0.00 H new ATOM 0 HB3 LEU A 30 4.338 6.963 3.185 1.00 0.00 H new ATOM 0 HG LEU A 30 2.048 5.521 1.832 1.00 0.00 H new ATOM 0 HD11 LEU A 30 0.546 6.925 3.186 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.501 5.814 4.197 1.00 0.00 H new ATOM 0 HD13 LEU A 30 1.946 7.535 4.100 1.00 0.00 H new ATOM 0 HD21 LEU A 30 1.468 7.791 1.067 1.00 0.00 H new ATOM 0 HD22 LEU A 30 2.904 8.433 1.899 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.096 7.310 0.531 1.00 0.00 H new ATOM 469 N VAL A 31 5.987 3.825 3.203 1.00 0.00 N ATOM 470 CA VAL A 31 7.148 3.273 3.892 1.00 0.00 C ATOM 471 C VAL A 31 8.382 3.299 2.998 1.00 0.00 C ATOM 472 O VAL A 31 9.496 3.539 3.465 1.00 0.00 O ATOM 473 CB VAL A 31 6.892 1.826 4.353 1.00 0.00 C ATOM 474 CG1 VAL A 31 5.559 1.725 5.079 1.00 0.00 C ATOM 475 CG2 VAL A 31 6.936 0.874 3.167 1.00 0.00 C ATOM 0 H VAL A 31 5.126 3.295 3.336 1.00 0.00 H new ATOM 0 HA VAL A 31 7.324 3.899 4.767 1.00 0.00 H new ATOM 0 HB VAL A 31 7.680 1.540 5.049 1.00 0.00 H new ATOM 0 HG11 VAL A 31 5.395 0.695 5.397 1.00 0.00 H new ATOM 0 HG12 VAL A 31 5.570 2.377 5.952 1.00 0.00 H new ATOM 0 HG13 VAL A 31 4.755 2.030 4.408 1.00 0.00 H new ATOM 0 HG21 VAL A 31 6.753 -0.144 3.511 1.00 0.00 H new ATOM 0 HG22 VAL A 31 6.170 1.156 2.445 1.00 0.00 H new ATOM 0 HG23 VAL A 31 7.917 0.927 2.694 1.00 0.00 H new ATOM 485 N HIS A 32 8.177 3.051 1.708 1.00 0.00 N ATOM 486 CA HIS A 32 9.273 3.047 0.746 1.00 0.00 C ATOM 487 C HIS A 32 9.657 4.470 0.354 1.00 0.00 C ATOM 488 O HIS A 32 10.829 4.842 0.396 1.00 0.00 O ATOM 489 CB HIS A 32 8.884 2.250 -0.499 1.00 0.00 C ATOM 490 CG HIS A 32 8.366 0.877 -0.195 1.00 0.00 C ATOM 491 ND1 HIS A 32 9.087 -0.057 0.518 1.00 0.00 N ATOM 492 CD2 HIS A 32 7.191 0.285 -0.509 1.00 0.00 C ATOM 493 CE1 HIS A 32 8.378 -1.167 0.628 1.00 0.00 C ATOM 494 NE2 HIS A 32 7.223 -0.985 0.013 1.00 0.00 N ATOM 0 H HIS A 32 7.262 2.850 1.305 1.00 0.00 H new ATOM 0 HA HIS A 32 10.135 2.574 1.217 1.00 0.00 H new ATOM 0 HB2 HIS A 32 8.123 2.802 -1.051 1.00 0.00 H new ATOM 0 HB3 HIS A 32 9.753 2.165 -1.152 1.00 0.00 H new ATOM 0 HD2 HIS A 32 6.379 0.728 -1.066 1.00 0.00 H new ATOM 0 HE1 HIS A 32 8.690 -2.069 1.134 1.00 0.00 H new ATOM 0 HE2 HIS A 32 6.476 -1.676 -0.062 1.00 0.00 H new