USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=9 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 13 HIS :FLIP no HE2:sc= -2.57 F(o=-6.8!,f=-4) USER MOD Set 1.2: A 29 MET CE :methyl -178:sc= -1.46 (180deg=-0.668) USER MOD Set 2.1: A 12 CYS SG : rot 75:sc= -0.823 USER MOD Set 2.2: A 15 CYS SG : rot -43:sc= -2.88 USER MOD Set 2.3: A 28 HIS : no HE2:sc= -1.14 K(o=-11,f=-17!) USER MOD Set 2.4: A 32 HIS : no HD1:sc= -5.74! C(o=-11!,f=-19!) USER MOD Single : A 10 TYR OH : rot -40:sc= -0.465 USER MOD Single : A 18 LYS NZ :NH3+ 165:sc= -0.0166 (180deg=-0.201) USER MOD Single : A 20 LYS NZ :NH3+ -163:sc= -0.0146 (180deg=-0.224) USER MOD Single : A 21 ASN :FLIP amide:sc=-0.00849 F(o=-0.52,f=-0.0085) USER MOD ----------------------------------------------------------------- ATOM 85 N LEU A 9 -6.150 -8.537 -3.300 1.00 0.00 N ATOM 86 CA LEU A 9 -6.275 -8.023 -4.660 1.00 0.00 C ATOM 87 C LEU A 9 -5.103 -7.110 -5.007 1.00 0.00 C ATOM 88 O LEU A 9 -4.597 -7.132 -6.129 1.00 0.00 O ATOM 89 CB LEU A 9 -7.593 -7.264 -4.820 1.00 0.00 C ATOM 90 CG LEU A 9 -8.837 -8.122 -5.057 1.00 0.00 C ATOM 91 CD1 LEU A 9 -10.083 -7.401 -4.568 1.00 0.00 C ATOM 92 CD2 LEU A 9 -8.967 -8.475 -6.532 1.00 0.00 C ATOM 0 HA LEU A 9 -6.266 -8.871 -5.345 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -7.755 -6.664 -3.924 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.491 -6.570 -5.654 1.00 0.00 H new ATOM 0 HG LEU A 9 -8.731 -9.047 -4.490 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -10.958 -8.026 -4.745 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -9.991 -7.199 -3.501 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -10.194 -6.460 -5.107 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -9.857 -9.086 -6.683 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -9.051 -7.560 -7.119 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -8.086 -9.032 -6.852 1.00 0.00 H new ATOM 104 N TYR A 10 -4.676 -6.310 -4.036 1.00 0.00 N ATOM 105 CA TYR A 10 -3.565 -5.388 -4.239 1.00 0.00 C ATOM 106 C TYR A 10 -2.253 -6.005 -3.764 1.00 0.00 C ATOM 107 O TYR A 10 -2.224 -6.758 -2.790 1.00 0.00 O ATOM 108 CB TYR A 10 -3.822 -4.075 -3.498 1.00 0.00 C ATOM 109 CG TYR A 10 -5.020 -3.312 -4.016 1.00 0.00 C ATOM 110 CD1 TYR A 10 -4.904 -2.450 -5.099 1.00 0.00 C ATOM 111 CD2 TYR A 10 -6.268 -3.454 -3.422 1.00 0.00 C ATOM 112 CE1 TYR A 10 -5.996 -1.750 -5.575 1.00 0.00 C ATOM 113 CE2 TYR A 10 -7.366 -2.760 -3.892 1.00 0.00 C ATOM 114 CZ TYR A 10 -7.224 -1.908 -4.968 1.00 0.00 C ATOM 115 OH TYR A 10 -8.315 -1.214 -5.440 1.00 0.00 O ATOM 0 H TYR A 10 -5.082 -6.282 -3.101 1.00 0.00 H new ATOM 0 HA TYR A 10 -3.485 -5.184 -5.307 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -3.967 -4.288 -2.439 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -2.937 -3.443 -3.578 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -3.944 -2.325 -5.577 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -6.382 -4.118 -2.578 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -5.888 -1.083 -6.418 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -8.330 -2.884 -3.420 1.00 0.00 H new ATOM 0 HH TYR A 10 -8.045 -0.303 -5.680 1.00 0.00 H new ATOM 125 N ASP A 11 -1.168 -5.679 -4.458 1.00 0.00 N ATOM 126 CA ASP A 11 0.149 -6.198 -4.107 1.00 0.00 C ATOM 127 C ASP A 11 1.215 -5.116 -4.245 1.00 0.00 C ATOM 128 O ASP A 11 1.078 -4.194 -5.050 1.00 0.00 O ATOM 129 CB ASP A 11 0.501 -7.394 -4.994 1.00 0.00 C ATOM 130 CG ASP A 11 0.402 -7.069 -6.471 1.00 0.00 C ATOM 131 OD1 ASP A 11 -0.723 -6.809 -6.946 1.00 0.00 O ATOM 132 OD2 ASP A 11 1.449 -7.075 -7.152 1.00 0.00 O ATOM 0 H ASP A 11 -1.174 -5.058 -5.267 1.00 0.00 H new ATOM 0 HA ASP A 11 0.119 -6.522 -3.067 1.00 0.00 H new ATOM 0 HB2 ASP A 11 1.514 -7.726 -4.765 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -0.167 -8.224 -4.762 1.00 0.00 H new ATOM 137 N CYS A 12 2.276 -5.233 -3.454 1.00 0.00 N ATOM 138 CA CYS A 12 3.364 -4.264 -3.485 1.00 0.00 C ATOM 139 C CYS A 12 4.479 -4.728 -4.419 1.00 0.00 C ATOM 140 O CYS A 12 4.660 -5.926 -4.640 1.00 0.00 O ATOM 141 CB CYS A 12 3.922 -4.045 -2.077 1.00 0.00 C ATOM 142 SG CYS A 12 5.359 -2.928 -2.012 1.00 0.00 S ATOM 0 H CYS A 12 2.405 -5.990 -2.783 1.00 0.00 H new ATOM 0 HA CYS A 12 2.966 -3.321 -3.861 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.132 -3.641 -1.444 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.206 -5.010 -1.656 1.00 0.00 H new ATOM 0 HG CYS A 12 4.961 -1.699 -2.160 1.00 0.00 H new ATOM 147 N HIS A 13 5.223 -3.772 -4.964 1.00 0.00 N ATOM 148 CA HIS A 13 6.321 -4.082 -5.873 1.00 0.00 C ATOM 149 C HIS A 13 7.655 -3.623 -5.291 1.00 0.00 C ATOM 150 O HIS A 13 8.543 -3.184 -6.022 1.00 0.00 O ATOM 151 CB HIS A 13 6.089 -3.419 -7.231 1.00 0.00 C ATOM 152 CG HIS A 13 5.965 -1.929 -7.157 1.00 0.00 C ATOM 153 ND1 HIS A 13 6.897 -0.973 -6.932 1.00 0.00 N flip ATOM 154 CD2 HIS A 13 4.768 -1.264 -7.322 1.00 0.00 C flip ATOM 155 CE1 HIS A 13 6.253 0.240 -6.966 1.00 0.00 C flip ATOM 156 NE2 HIS A 13 4.969 0.036 -7.204 1.00 0.00 N flip ATOM 0 H HIS A 13 5.086 -2.776 -4.792 1.00 0.00 H new ATOM 0 HA HIS A 13 6.356 -5.163 -6.006 1.00 0.00 H new ATOM 0 HB2 HIS A 13 6.914 -3.674 -7.896 1.00 0.00 H new ATOM 0 HB3 HIS A 13 5.182 -3.829 -7.676 1.00 0.00 H new ATOM 0 HD1 HIS A 13 7.892 -1.125 -6.768 1.00 0.00 H new ATOM 0 HD2 HIS A 13 3.815 -1.733 -7.517 1.00 0.00 H new ATOM 0 HE1 HIS A 13 6.720 1.203 -6.822 1.00 0.00 H new ATOM 164 N ILE A 14 7.787 -3.727 -3.973 1.00 0.00 N ATOM 165 CA ILE A 14 9.012 -3.323 -3.294 1.00 0.00 C ATOM 166 C ILE A 14 9.439 -4.365 -2.265 1.00 0.00 C ATOM 167 O ILE A 14 10.571 -4.848 -2.288 1.00 0.00 O ATOM 168 CB ILE A 14 8.844 -1.963 -2.592 1.00 0.00 C ATOM 169 CG1 ILE A 14 8.492 -0.878 -3.612 1.00 0.00 C ATOM 170 CG2 ILE A 14 10.113 -1.596 -1.838 1.00 0.00 C ATOM 171 CD1 ILE A 14 7.004 -0.705 -3.820 1.00 0.00 C ATOM 0 H ILE A 14 7.061 -4.088 -3.354 1.00 0.00 H new ATOM 0 HA ILE A 14 9.783 -3.234 -4.059 1.00 0.00 H new ATOM 0 HB ILE A 14 8.027 -2.040 -1.874 1.00 0.00 H new ATOM 0 HG12 ILE A 14 8.917 0.070 -3.283 1.00 0.00 H new ATOM 0 HG13 ILE A 14 8.958 -1.123 -4.566 1.00 0.00 H new ATOM 0 HG21 ILE A 14 9.979 -0.632 -1.347 1.00 0.00 H new ATOM 0 HG22 ILE A 14 10.324 -2.359 -1.088 1.00 0.00 H new ATOM 0 HG23 ILE A 14 10.947 -1.534 -2.537 1.00 0.00 H new ATOM 0 HD11 ILE A 14 6.828 0.080 -4.555 1.00 0.00 H new ATOM 0 HD12 ILE A 14 6.576 -1.641 -4.179 1.00 0.00 H new ATOM 0 HD13 ILE A 14 6.534 -0.429 -2.876 1.00 0.00 H new ATOM 183 N CYS A 15 8.524 -4.708 -1.365 1.00 0.00 N ATOM 184 CA CYS A 15 8.804 -5.693 -0.327 1.00 0.00 C ATOM 185 C CYS A 15 8.086 -7.008 -0.618 1.00 0.00 C ATOM 186 O CYS A 15 8.158 -7.953 0.168 1.00 0.00 O ATOM 187 CB CYS A 15 8.379 -5.159 1.042 1.00 0.00 C ATOM 188 SG CYS A 15 6.615 -4.717 1.152 1.00 0.00 S ATOM 0 H CYS A 15 7.582 -4.318 -1.333 1.00 0.00 H new ATOM 0 HA CYS A 15 9.878 -5.879 -0.318 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.602 -5.911 1.799 1.00 0.00 H new ATOM 0 HB3 CYS A 15 8.978 -4.280 1.279 1.00 0.00 H new ATOM 0 HG CYS A 15 6.260 -4.079 0.077 1.00 0.00 H new ATOM 193 N GLU A 16 7.394 -7.060 -1.751 1.00 0.00 N ATOM 194 CA GLU A 16 6.663 -8.259 -2.145 1.00 0.00 C ATOM 195 C GLU A 16 5.532 -8.553 -1.163 1.00 0.00 C ATOM 196 O GLU A 16 5.317 -9.702 -0.774 1.00 0.00 O ATOM 197 CB GLU A 16 7.609 -9.458 -2.224 1.00 0.00 C ATOM 198 CG GLU A 16 8.214 -9.666 -3.603 1.00 0.00 C ATOM 199 CD GLU A 16 9.518 -10.437 -3.558 1.00 0.00 C ATOM 200 OE1 GLU A 16 9.529 -11.554 -3.000 1.00 0.00 O ATOM 201 OE2 GLU A 16 10.529 -9.923 -4.082 1.00 0.00 O ATOM 0 H GLU A 16 7.324 -6.287 -2.412 1.00 0.00 H new ATOM 0 HA GLU A 16 6.230 -8.082 -3.130 1.00 0.00 H new ATOM 0 HB2 GLU A 16 8.413 -9.324 -1.500 1.00 0.00 H new ATOM 0 HB3 GLU A 16 7.066 -10.358 -1.935 1.00 0.00 H new ATOM 0 HG2 GLU A 16 7.502 -10.201 -4.231 1.00 0.00 H new ATOM 0 HG3 GLU A 16 8.386 -8.696 -4.070 1.00 0.00 H new ATOM 208 N ARG A 17 4.815 -7.508 -0.765 1.00 0.00 N ATOM 209 CA ARG A 17 3.708 -7.654 0.173 1.00 0.00 C ATOM 210 C ARG A 17 2.370 -7.663 -0.561 1.00 0.00 C ATOM 211 O ARG A 17 2.312 -7.437 -1.770 1.00 0.00 O ATOM 212 CB ARG A 17 3.730 -6.521 1.201 1.00 0.00 C ATOM 213 CG ARG A 17 4.536 -6.845 2.448 1.00 0.00 C ATOM 214 CD ARG A 17 4.317 -5.808 3.539 1.00 0.00 C ATOM 215 NE ARG A 17 4.800 -6.269 4.837 1.00 0.00 N ATOM 216 CZ ARG A 17 4.455 -5.709 5.991 1.00 0.00 C ATOM 217 NH1 ARG A 17 3.628 -4.673 6.008 1.00 0.00 N ATOM 218 NH2 ARG A 17 4.938 -6.186 7.132 1.00 0.00 N ATOM 0 H ARG A 17 4.980 -6.551 -1.077 1.00 0.00 H new ATOM 0 HA ARG A 17 3.826 -8.607 0.689 1.00 0.00 H new ATOM 0 HB2 ARG A 17 4.143 -5.627 0.734 1.00 0.00 H new ATOM 0 HB3 ARG A 17 2.706 -6.286 1.492 1.00 0.00 H new ATOM 0 HG2 ARG A 17 4.254 -7.830 2.819 1.00 0.00 H new ATOM 0 HG3 ARG A 17 5.595 -6.891 2.196 1.00 0.00 H new ATOM 0 HD2 ARG A 17 4.829 -4.884 3.269 1.00 0.00 H new ATOM 0 HD3 ARG A 17 3.255 -5.575 3.610 1.00 0.00 H new ATOM 0 HE ARG A 17 5.437 -7.065 4.859 1.00 0.00 H new ATOM 0 HH11 ARG A 17 3.255 -4.304 5.133 1.00 0.00 H new ATOM 0 HH12 ARG A 17 3.365 -4.245 6.896 1.00 0.00 H new ATOM 0 HH21 ARG A 17 5.574 -6.983 7.123 1.00 0.00 H new ATOM 0 HH22 ARG A 17 4.673 -5.755 8.018 1.00 0.00 H new ATOM 232 N LYS A 18 1.298 -7.925 0.178 1.00 0.00 N ATOM 233 CA LYS A 18 -0.040 -7.963 -0.401 1.00 0.00 C ATOM 234 C LYS A 18 -1.082 -7.481 0.603 1.00 0.00 C ATOM 235 O LYS A 18 -0.988 -7.769 1.796 1.00 0.00 O ATOM 236 CB LYS A 18 -0.379 -9.383 -0.861 1.00 0.00 C ATOM 237 CG LYS A 18 0.108 -9.700 -2.265 1.00 0.00 C ATOM 238 CD LYS A 18 -0.794 -10.711 -2.952 1.00 0.00 C ATOM 239 CE LYS A 18 -0.221 -11.150 -4.291 1.00 0.00 C ATOM 240 NZ LYS A 18 1.034 -11.935 -4.127 1.00 0.00 N ATOM 0 H LYS A 18 1.329 -8.114 1.180 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.055 -7.295 -1.262 1.00 0.00 H new ATOM 0 HB2 LYS A 18 0.060 -10.096 -0.163 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.459 -9.521 -0.820 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.144 -8.784 -2.854 1.00 0.00 H new ATOM 0 HG3 LYS A 18 1.125 -10.090 -2.219 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -0.924 -11.581 -2.308 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -1.782 -10.275 -3.103 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.959 -11.752 -4.822 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.023 -10.272 -4.906 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 1.255 -12.426 -5.017 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 1.815 -11.294 -3.882 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.909 -12.634 -3.367 1.00 0.00 H new ATOM 254 N PHE A 19 -2.075 -6.747 0.112 1.00 0.00 N ATOM 255 CA PHE A 19 -3.135 -6.225 0.967 1.00 0.00 C ATOM 256 C PHE A 19 -4.508 -6.613 0.429 1.00 0.00 C ATOM 257 O PHE A 19 -4.619 -7.331 -0.565 1.00 0.00 O ATOM 258 CB PHE A 19 -3.028 -4.702 1.076 1.00 0.00 C ATOM 259 CG PHE A 19 -1.696 -4.229 1.584 1.00 0.00 C ATOM 260 CD1 PHE A 19 -0.573 -4.282 0.775 1.00 0.00 C ATOM 261 CD2 PHE A 19 -1.568 -3.731 2.871 1.00 0.00 C ATOM 262 CE1 PHE A 19 0.654 -3.848 1.241 1.00 0.00 C ATOM 263 CE2 PHE A 19 -0.344 -3.296 3.342 1.00 0.00 C ATOM 264 CZ PHE A 19 0.768 -3.353 2.525 1.00 0.00 C ATOM 0 H PHE A 19 -2.168 -6.500 -0.873 1.00 0.00 H new ATOM 0 HA PHE A 19 -3.016 -6.662 1.958 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.211 -4.262 0.096 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -3.811 -4.337 1.740 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.657 -4.667 -0.231 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -2.435 -3.682 3.513 1.00 0.00 H new ATOM 0 HE1 PHE A 19 1.523 -3.896 0.601 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.257 -2.912 4.348 1.00 0.00 H new ATOM 0 HZ PHE A 19 1.725 -3.011 2.890 1.00 0.00 H new ATOM 274 N LYS A 20 -5.555 -6.133 1.093 1.00 0.00 N ATOM 275 CA LYS A 20 -6.922 -6.427 0.682 1.00 0.00 C ATOM 276 C LYS A 20 -7.570 -5.209 0.032 1.00 0.00 C ATOM 277 O LYS A 20 -8.245 -5.324 -0.990 1.00 0.00 O ATOM 278 CB LYS A 20 -7.752 -6.877 1.887 1.00 0.00 C ATOM 279 CG LYS A 20 -7.136 -8.035 2.652 1.00 0.00 C ATOM 280 CD LYS A 20 -6.049 -7.560 3.602 1.00 0.00 C ATOM 281 CE LYS A 20 -5.604 -8.672 4.540 1.00 0.00 C ATOM 282 NZ LYS A 20 -6.670 -9.035 5.514 1.00 0.00 N ATOM 0 H LYS A 20 -5.482 -5.538 1.919 1.00 0.00 H new ATOM 0 HA LYS A 20 -6.889 -7.233 -0.051 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -7.881 -6.033 2.564 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -8.746 -7.166 1.545 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -7.912 -8.554 3.215 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.717 -8.755 1.949 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -5.194 -7.202 3.029 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -6.417 -6.716 4.185 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -5.330 -9.551 3.957 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -4.711 -8.356 5.080 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.253 -9.571 6.302 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -7.114 -8.169 5.881 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -7.389 -9.619 5.041 1.00 0.00 H new ATOM 296 N ASN A 21 -7.358 -4.041 0.631 1.00 0.00 N ATOM 297 CA ASN A 21 -7.920 -2.801 0.109 1.00 0.00 C ATOM 298 C ASN A 21 -6.835 -1.937 -0.528 1.00 0.00 C ATOM 299 O ASN A 21 -5.653 -2.084 -0.221 1.00 0.00 O ATOM 300 CB ASN A 21 -8.617 -2.022 1.227 1.00 0.00 C ATOM 301 CG ASN A 21 -9.252 -2.935 2.258 1.00 0.00 C ATOM 302 OD1 ASN A 21 -8.441 -3.444 3.178 1.00 0.00 O flip ATOM 303 ND2 ASN A 21 -10.458 -3.179 2.228 1.00 0.00 N flip ATOM 0 H ASN A 21 -6.801 -3.928 1.478 1.00 0.00 H new ATOM 0 HA ASN A 21 -8.652 -3.057 -0.657 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -7.894 -1.371 1.718 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -9.383 -1.378 0.795 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -11.044 -2.766 1.503 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -10.871 -3.794 2.929 1.00 0.00 H new ATOM 310 N GLU A 22 -7.248 -1.037 -1.415 1.00 0.00 N ATOM 311 CA GLU A 22 -6.311 -0.151 -2.095 1.00 0.00 C ATOM 312 C GLU A 22 -5.607 0.765 -1.097 1.00 0.00 C ATOM 313 O GLU A 22 -4.442 1.121 -1.278 1.00 0.00 O ATOM 314 CB GLU A 22 -7.040 0.687 -3.147 1.00 0.00 C ATOM 315 CG GLU A 22 -6.110 1.334 -4.161 1.00 0.00 C ATOM 316 CD GLU A 22 -6.764 2.484 -4.901 1.00 0.00 C ATOM 317 OE1 GLU A 22 -7.967 2.379 -5.218 1.00 0.00 O ATOM 318 OE2 GLU A 22 -6.072 3.490 -5.164 1.00 0.00 O ATOM 0 H GLU A 22 -8.224 -0.902 -1.679 1.00 0.00 H new ATOM 0 HA GLU A 22 -5.560 -0.767 -2.589 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -7.754 0.053 -3.674 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -7.615 1.465 -2.645 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -5.217 1.696 -3.651 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -5.784 0.583 -4.880 1.00 0.00 H new ATOM 325 N LEU A 23 -6.323 1.144 -0.044 1.00 0.00 N ATOM 326 CA LEU A 23 -5.769 2.019 0.983 1.00 0.00 C ATOM 327 C LEU A 23 -4.680 1.306 1.777 1.00 0.00 C ATOM 328 O LEU A 23 -3.542 1.771 1.845 1.00 0.00 O ATOM 329 CB LEU A 23 -6.875 2.495 1.927 1.00 0.00 C ATOM 330 CG LEU A 23 -6.413 3.069 3.266 1.00 0.00 C ATOM 331 CD1 LEU A 23 -6.200 4.571 3.159 1.00 0.00 C ATOM 332 CD2 LEU A 23 -7.422 2.749 4.360 1.00 0.00 C ATOM 0 H LEU A 23 -7.288 0.859 0.121 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.325 2.883 0.488 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -7.463 3.255 1.412 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.542 1.656 2.125 1.00 0.00 H new ATOM 0 HG LEU A 23 -5.462 2.606 3.529 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -5.871 4.961 4.122 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -5.440 4.778 2.405 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -7.135 5.052 2.873 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -7.077 3.165 5.306 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -8.388 3.184 4.103 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -7.525 1.668 4.455 1.00 0.00 H new ATOM 344 N ASP A 24 -5.035 0.173 2.373 1.00 0.00 N ATOM 345 CA ASP A 24 -4.087 -0.607 3.159 1.00 0.00 C ATOM 346 C ASP A 24 -2.750 -0.728 2.435 1.00 0.00 C ATOM 347 O ASP A 24 -1.689 -0.699 3.060 1.00 0.00 O ATOM 348 CB ASP A 24 -4.653 -1.999 3.446 1.00 0.00 C ATOM 349 CG ASP A 24 -4.141 -2.575 4.752 1.00 0.00 C ATOM 350 OD1 ASP A 24 -3.737 -1.784 5.630 1.00 0.00 O ATOM 351 OD2 ASP A 24 -4.142 -3.816 4.894 1.00 0.00 O ATOM 0 H ASP A 24 -5.973 -0.226 2.327 1.00 0.00 H new ATOM 0 HA ASP A 24 -3.923 -0.088 4.103 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -5.741 -1.946 3.478 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -4.390 -2.670 2.629 1.00 0.00 H new ATOM 356 N ARG A 25 -2.808 -0.865 1.114 1.00 0.00 N ATOM 357 CA ARG A 25 -1.602 -0.993 0.305 1.00 0.00 C ATOM 358 C ARG A 25 -1.025 0.379 -0.031 1.00 0.00 C ATOM 359 O ARG A 25 0.185 0.590 0.042 1.00 0.00 O ATOM 360 CB ARG A 25 -1.905 -1.760 -0.983 1.00 0.00 C ATOM 361 CG ARG A 25 -0.668 -2.325 -1.661 1.00 0.00 C ATOM 362 CD ARG A 25 -0.032 -1.307 -2.596 1.00 0.00 C ATOM 363 NE ARG A 25 -0.942 -0.902 -3.664 1.00 0.00 N ATOM 364 CZ ARG A 25 -0.536 -0.396 -4.823 1.00 0.00 C ATOM 365 NH1 ARG A 25 0.758 -0.235 -5.063 1.00 0.00 N ATOM 366 NH2 ARG A 25 -1.425 -0.051 -5.746 1.00 0.00 N ATOM 0 H ARG A 25 -3.678 -0.890 0.581 1.00 0.00 H new ATOM 0 HA ARG A 25 -0.863 -1.547 0.884 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -2.590 -2.577 -0.757 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -2.419 -1.097 -1.678 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.056 -2.629 -0.905 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.936 -3.220 -2.223 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.270 -0.429 -2.025 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.873 -1.731 -3.032 1.00 0.00 H new ATOM 0 HE ARG A 25 -1.944 -1.014 -3.512 1.00 0.00 H new ATOM 0 HH11 ARG A 25 1.445 -0.500 -4.357 1.00 0.00 H new ATOM 0 HH12 ARG A 25 1.067 0.154 -5.954 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -2.421 -0.174 -5.566 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -1.112 0.337 -6.636 1.00 0.00 H new ATOM 380 N ASP A 26 -1.900 1.308 -0.401 1.00 0.00 N ATOM 381 CA ASP A 26 -1.478 2.660 -0.748 1.00 0.00 C ATOM 382 C ASP A 26 -0.661 3.282 0.381 1.00 0.00 C ATOM 383 O ASP A 26 0.498 3.648 0.192 1.00 0.00 O ATOM 384 CB ASP A 26 -2.695 3.534 -1.054 1.00 0.00 C ATOM 385 CG ASP A 26 -3.082 3.495 -2.520 1.00 0.00 C ATOM 386 OD1 ASP A 26 -2.768 2.489 -3.189 1.00 0.00 O ATOM 387 OD2 ASP A 26 -3.699 4.470 -2.997 1.00 0.00 O ATOM 0 H ASP A 26 -2.905 1.150 -0.468 1.00 0.00 H new ATOM 0 HA ASP A 26 -0.850 2.601 -1.637 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -3.539 3.201 -0.449 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -2.482 4.563 -0.765 1.00 0.00 H new ATOM 392 N ARG A 27 -1.275 3.398 1.554 1.00 0.00 N ATOM 393 CA ARG A 27 -0.606 3.977 2.712 1.00 0.00 C ATOM 394 C ARG A 27 0.722 3.274 2.981 1.00 0.00 C ATOM 395 O ARG A 27 1.671 3.885 3.473 1.00 0.00 O ATOM 396 CB ARG A 27 -1.504 3.881 3.947 1.00 0.00 C ATOM 397 CG ARG A 27 -1.780 2.454 4.391 1.00 0.00 C ATOM 398 CD ARG A 27 -2.029 2.375 5.889 1.00 0.00 C ATOM 399 NE ARG A 27 -3.441 2.550 6.219 1.00 0.00 N ATOM 400 CZ ARG A 27 -3.983 2.149 7.363 1.00 0.00 C ATOM 401 NH1 ARG A 27 -3.236 1.552 8.282 1.00 0.00 N ATOM 402 NH2 ARG A 27 -5.276 2.344 7.591 1.00 0.00 N ATOM 0 H ARG A 27 -2.235 3.099 1.727 1.00 0.00 H new ATOM 0 HA ARG A 27 -0.405 5.027 2.497 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -1.037 4.424 4.768 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -2.452 4.376 3.736 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -2.647 2.067 3.856 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -0.934 1.820 4.128 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -1.686 1.410 6.263 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -1.441 3.140 6.395 1.00 0.00 H new ATOM 0 HE ARG A 27 -4.044 3.005 5.533 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -2.242 1.400 8.111 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -3.655 1.245 9.160 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -5.855 2.802 6.887 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -5.691 2.035 8.470 1.00 0.00 H new ATOM 416 N HIS A 28 0.781 1.987 2.654 1.00 0.00 N ATOM 417 CA HIS A 28 1.993 1.201 2.859 1.00 0.00 C ATOM 418 C HIS A 28 3.111 1.676 1.936 1.00 0.00 C ATOM 419 O HIS A 28 4.235 1.914 2.378 1.00 0.00 O ATOM 420 CB HIS A 28 1.711 -0.282 2.618 1.00 0.00 C ATOM 421 CG HIS A 28 2.913 -1.055 2.169 1.00 0.00 C ATOM 422 ND1 HIS A 28 3.984 -1.326 2.994 1.00 0.00 N ATOM 423 CD2 HIS A 28 3.209 -1.616 0.974 1.00 0.00 C ATOM 424 CE1 HIS A 28 4.888 -2.020 2.325 1.00 0.00 C ATOM 425 NE2 HIS A 28 4.441 -2.210 1.096 1.00 0.00 N ATOM 0 H HIS A 28 0.004 1.466 2.246 1.00 0.00 H new ATOM 0 HA HIS A 28 2.316 1.338 3.891 1.00 0.00 H new ATOM 0 HB2 HIS A 28 1.327 -0.724 3.537 1.00 0.00 H new ATOM 0 HB3 HIS A 28 0.927 -0.377 1.867 1.00 0.00 H new ATOM 0 HD1 HIS A 28 4.066 -1.036 3.969 1.00 0.00 H new ATOM 0 HD2 HIS A 28 2.591 -1.600 0.088 1.00 0.00 H new ATOM 0 HE1 HIS A 28 5.831 -2.372 2.716 1.00 0.00 H new ATOM 433 N MET A 29 2.795 1.810 0.652 1.00 0.00 N ATOM 434 CA MET A 29 3.774 2.256 -0.333 1.00 0.00 C ATOM 435 C MET A 29 4.650 3.368 0.236 1.00 0.00 C ATOM 436 O MET A 29 5.816 3.504 -0.135 1.00 0.00 O ATOM 437 CB MET A 29 3.068 2.744 -1.600 1.00 0.00 C ATOM 438 CG MET A 29 2.262 1.664 -2.302 1.00 0.00 C ATOM 439 SD MET A 29 3.283 0.283 -2.851 1.00 0.00 S ATOM 440 CE MET A 29 4.043 0.984 -4.313 1.00 0.00 C ATOM 0 H MET A 29 1.870 1.616 0.269 1.00 0.00 H new ATOM 0 HA MET A 29 4.412 1.409 -0.585 1.00 0.00 H new ATOM 0 HB2 MET A 29 2.405 3.570 -1.341 1.00 0.00 H new ATOM 0 HB3 MET A 29 3.813 3.138 -2.292 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.491 1.295 -1.626 1.00 0.00 H new ATOM 0 HG3 MET A 29 1.751 2.098 -3.162 1.00 0.00 H new ATOM 0 HE1 MET A 29 4.678 0.236 -4.787 1.00 0.00 H new ATOM 0 HE2 MET A 29 3.267 1.297 -5.012 1.00 0.00 H new ATOM 0 HE3 MET A 29 4.647 1.847 -4.031 1.00 0.00 H new ATOM 450 N LEU A 30 4.080 4.160 1.137 1.00 0.00 N ATOM 451 CA LEU A 30 4.810 5.261 1.757 1.00 0.00 C ATOM 452 C LEU A 30 6.119 4.771 2.367 1.00 0.00 C ATOM 453 O LEU A 30 7.175 5.371 2.162 1.00 0.00 O ATOM 454 CB LEU A 30 3.950 5.926 2.834 1.00 0.00 C ATOM 455 CG LEU A 30 2.525 6.295 2.421 1.00 0.00 C ATOM 456 CD1 LEU A 30 1.702 6.690 3.637 1.00 0.00 C ATOM 457 CD2 LEU A 30 2.540 7.421 1.397 1.00 0.00 C ATOM 0 H LEU A 30 3.116 4.061 1.455 1.00 0.00 H new ATOM 0 HA LEU A 30 5.042 5.992 0.983 1.00 0.00 H new ATOM 0 HB2 LEU A 30 3.896 5.257 3.693 1.00 0.00 H new ATOM 0 HB3 LEU A 30 4.457 6.832 3.167 1.00 0.00 H new ATOM 0 HG LEU A 30 2.063 5.420 1.963 1.00 0.00 H new ATOM 0 HD11 LEU A 30 0.691 6.949 3.323 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.662 5.855 4.336 1.00 0.00 H new ATOM 0 HD13 LEU A 30 2.162 7.549 4.124 1.00 0.00 H new ATOM 0 HD21 LEU A 30 1.517 7.670 1.115 1.00 0.00 H new ATOM 0 HD22 LEU A 30 3.021 8.299 1.828 1.00 0.00 H new ATOM 0 HD23 LEU A 30 3.092 7.102 0.513 1.00 0.00 H new ATOM 469 N VAL A 31 6.044 3.676 3.116 1.00 0.00 N ATOM 470 CA VAL A 31 7.224 3.103 3.753 1.00 0.00 C ATOM 471 C VAL A 31 8.404 3.063 2.789 1.00 0.00 C ATOM 472 O VAL A 31 9.562 3.114 3.206 1.00 0.00 O ATOM 473 CB VAL A 31 6.947 1.678 4.269 1.00 0.00 C ATOM 474 CG1 VAL A 31 5.607 1.620 4.986 1.00 0.00 C ATOM 475 CG2 VAL A 31 6.991 0.679 3.122 1.00 0.00 C ATOM 0 H VAL A 31 5.178 3.168 3.297 1.00 0.00 H new ATOM 0 HA VAL A 31 7.471 3.745 4.598 1.00 0.00 H new ATOM 0 HB VAL A 31 7.726 1.411 4.984 1.00 0.00 H new ATOM 0 HG11 VAL A 31 5.429 0.606 5.343 1.00 0.00 H new ATOM 0 HG12 VAL A 31 5.617 2.306 5.833 1.00 0.00 H new ATOM 0 HG13 VAL A 31 4.813 1.906 4.297 1.00 0.00 H new ATOM 0 HG21 VAL A 31 6.793 -0.323 3.504 1.00 0.00 H new ATOM 0 HG22 VAL A 31 6.235 0.941 2.382 1.00 0.00 H new ATOM 0 HG23 VAL A 31 7.977 0.702 2.657 1.00 0.00 H new ATOM 485 N HIS A 32 8.103 2.971 1.498 1.00 0.00 N ATOM 486 CA HIS A 32 9.140 2.925 0.473 1.00 0.00 C ATOM 487 C HIS A 32 9.444 4.323 -0.056 1.00 0.00 C ATOM 488 O HIS A 32 10.590 4.770 -0.036 1.00 0.00 O ATOM 489 CB HIS A 32 8.710 2.014 -0.678 1.00 0.00 C ATOM 490 CG HIS A 32 8.225 0.670 -0.228 1.00 0.00 C ATOM 491 ND1 HIS A 32 8.998 -0.200 0.511 1.00 0.00 N ATOM 492 CD2 HIS A 32 7.037 0.049 -0.416 1.00 0.00 C ATOM 493 CE1 HIS A 32 8.307 -1.299 0.757 1.00 0.00 C ATOM 494 NE2 HIS A 32 7.113 -1.173 0.206 1.00 0.00 N ATOM 0 H HIS A 32 7.150 2.927 1.137 1.00 0.00 H new ATOM 0 HA HIS A 32 10.046 2.522 0.926 1.00 0.00 H new ATOM 0 HB2 HIS A 32 7.919 2.506 -1.244 1.00 0.00 H new ATOM 0 HB3 HIS A 32 9.551 1.879 -1.358 1.00 0.00 H new ATOM 0 HD2 HIS A 32 6.187 0.442 -0.955 1.00 0.00 H new ATOM 0 HE1 HIS A 32 8.659 -2.155 1.314 1.00 0.00 H new ATOM 0 HE2 HIS A 32 6.369 -1.870 0.237 1.00 0.00 H new