USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=5 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 110:sc= -1.21 USER MOD Set 1.2: A 13 HIS : no HD1:sc= -1.83 X(o=-14,f=-13) USER MOD Set 1.3: A 15 CYS SG : rot -40:sc= -2.21 USER MOD Set 1.4: A 28 HIS : no HD1:sc= -1.33 K(o=-14,f=-18!) USER MOD Set 1.5: A 29 MET CE :methyl -147:sc= -4.21! (180deg=-2.99!) USER MOD Set 1.6: A 32 HIS : no HE2:sc= -2.79! C(o=-14!,f=-19!) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= -3.55! C(o=-3.5!,f=-8.5!) USER MOD ----------------------------------------------------------------- ATOM 85 N LEU A 9 -6.204 -8.556 -3.276 1.00 0.00 N ATOM 86 CA LEU A 9 -6.225 -8.129 -4.671 1.00 0.00 C ATOM 87 C LEU A 9 -5.054 -7.201 -4.975 1.00 0.00 C ATOM 88 O LEU A 9 -4.461 -7.265 -6.052 1.00 0.00 O ATOM 89 CB LEU A 9 -7.545 -7.424 -4.989 1.00 0.00 C ATOM 90 CG LEU A 9 -8.689 -8.323 -5.460 1.00 0.00 C ATOM 91 CD1 LEU A 9 -10.024 -7.608 -5.314 1.00 0.00 C ATOM 92 CD2 LEU A 9 -8.469 -8.756 -6.902 1.00 0.00 C ATOM 0 HA LEU A 9 -6.133 -9.016 -5.298 1.00 0.00 H new ATOM 0 HB2 LEU A 9 -7.873 -6.890 -4.097 1.00 0.00 H new ATOM 0 HB3 LEU A 9 -7.358 -6.675 -5.758 1.00 0.00 H new ATOM 0 HG LEU A 9 -8.706 -9.215 -4.833 1.00 0.00 H new ATOM 0 HD11 LEU A 9 -10.826 -8.263 -5.654 1.00 0.00 H new ATOM 0 HD12 LEU A 9 -10.186 -7.349 -4.268 1.00 0.00 H new ATOM 0 HD13 LEU A 9 -10.018 -6.699 -5.916 1.00 0.00 H new ATOM 0 HD21 LEU A 9 -9.293 -9.395 -7.220 1.00 0.00 H new ATOM 0 HD22 LEU A 9 -8.424 -7.876 -7.543 1.00 0.00 H new ATOM 0 HD23 LEU A 9 -7.532 -9.308 -6.977 1.00 0.00 H new ATOM 104 N TYR A 10 -4.724 -6.341 -4.017 1.00 0.00 N ATOM 105 CA TYR A 10 -3.623 -5.399 -4.182 1.00 0.00 C ATOM 106 C TYR A 10 -2.309 -6.008 -3.704 1.00 0.00 C ATOM 107 O TYR A 10 -2.259 -6.671 -2.668 1.00 0.00 O ATOM 108 CB TYR A 10 -3.909 -4.108 -3.413 1.00 0.00 C ATOM 109 CG TYR A 10 -5.274 -3.523 -3.699 1.00 0.00 C ATOM 110 CD1 TYR A 10 -6.398 -3.961 -3.008 1.00 0.00 C ATOM 111 CD2 TYR A 10 -5.441 -2.533 -4.660 1.00 0.00 C ATOM 112 CE1 TYR A 10 -7.647 -3.430 -3.265 1.00 0.00 C ATOM 113 CE2 TYR A 10 -6.686 -1.996 -4.923 1.00 0.00 C ATOM 114 CZ TYR A 10 -7.785 -2.448 -4.223 1.00 0.00 C ATOM 115 OH TYR A 10 -9.028 -1.915 -4.484 1.00 0.00 O ATOM 0 H TYR A 10 -5.203 -6.277 -3.119 1.00 0.00 H new ATOM 0 HA TYR A 10 -3.531 -5.169 -5.244 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -3.824 -4.305 -2.344 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -3.147 -3.370 -3.663 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -6.293 -4.730 -2.257 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -4.583 -2.178 -5.211 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -8.510 -3.782 -2.719 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -6.798 -1.227 -5.673 1.00 0.00 H new ATOM 0 HH TYR A 10 -8.951 -1.234 -5.185 1.00 0.00 H new ATOM 125 N ASP A 11 -1.246 -5.778 -4.467 1.00 0.00 N ATOM 126 CA ASP A 11 0.071 -6.302 -4.122 1.00 0.00 C ATOM 127 C ASP A 11 1.149 -5.244 -4.333 1.00 0.00 C ATOM 128 O ASP A 11 1.060 -4.426 -5.249 1.00 0.00 O ATOM 129 CB ASP A 11 0.385 -7.543 -4.960 1.00 0.00 C ATOM 130 CG ASP A 11 0.844 -7.193 -6.362 1.00 0.00 C ATOM 131 OD1 ASP A 11 -0.009 -6.798 -7.184 1.00 0.00 O ATOM 132 OD2 ASP A 11 2.056 -7.316 -6.638 1.00 0.00 O ATOM 0 H ASP A 11 -1.270 -5.232 -5.328 1.00 0.00 H new ATOM 0 HA ASP A 11 0.060 -6.578 -3.068 1.00 0.00 H new ATOM 0 HB2 ASP A 11 1.159 -8.128 -4.463 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -0.503 -8.173 -5.018 1.00 0.00 H new ATOM 137 N CYS A 12 2.166 -5.265 -3.478 1.00 0.00 N ATOM 138 CA CYS A 12 3.261 -4.307 -3.569 1.00 0.00 C ATOM 139 C CYS A 12 4.342 -4.805 -4.524 1.00 0.00 C ATOM 140 O CYS A 12 4.477 -6.008 -4.754 1.00 0.00 O ATOM 141 CB CYS A 12 3.864 -4.057 -2.185 1.00 0.00 C ATOM 142 SG CYS A 12 5.299 -2.935 -2.191 1.00 0.00 S ATOM 0 H CYS A 12 2.254 -5.935 -2.714 1.00 0.00 H new ATOM 0 HA CYS A 12 2.860 -3.371 -3.958 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.094 -3.642 -1.535 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.165 -5.012 -1.754 1.00 0.00 H new ATOM 0 HG CYS A 12 4.970 -1.807 -1.635 1.00 0.00 H new ATOM 147 N HIS A 13 5.112 -3.873 -5.077 1.00 0.00 N ATOM 148 CA HIS A 13 6.182 -4.217 -6.006 1.00 0.00 C ATOM 149 C HIS A 13 7.540 -3.801 -5.449 1.00 0.00 C ATOM 150 O HIS A 13 8.427 -3.387 -6.196 1.00 0.00 O ATOM 151 CB HIS A 13 5.946 -3.546 -7.360 1.00 0.00 C ATOM 152 CG HIS A 13 6.044 -2.053 -7.314 1.00 0.00 C ATOM 153 ND1 HIS A 13 4.941 -1.227 -7.250 1.00 0.00 N ATOM 154 CD2 HIS A 13 7.124 -1.236 -7.321 1.00 0.00 C ATOM 155 CE1 HIS A 13 5.338 0.033 -7.221 1.00 0.00 C ATOM 156 NE2 HIS A 13 6.658 0.055 -7.263 1.00 0.00 N ATOM 0 H HIS A 13 5.015 -2.874 -4.898 1.00 0.00 H new ATOM 0 HA HIS A 13 6.180 -5.299 -6.140 1.00 0.00 H new ATOM 0 HB2 HIS A 13 6.673 -3.928 -8.077 1.00 0.00 H new ATOM 0 HB3 HIS A 13 4.959 -3.826 -7.728 1.00 0.00 H new ATOM 0 HD2 HIS A 13 8.159 -1.542 -7.364 1.00 0.00 H new ATOM 0 HE1 HIS A 13 4.693 0.898 -7.171 1.00 0.00 H new ATOM 0 HE2 HIS A 13 7.237 0.894 -7.254 1.00 0.00 H new ATOM 164 N ILE A 14 7.694 -3.913 -4.134 1.00 0.00 N ATOM 165 CA ILE A 14 8.944 -3.549 -3.478 1.00 0.00 C ATOM 166 C ILE A 14 9.359 -4.605 -2.460 1.00 0.00 C ATOM 167 O ILE A 14 10.481 -5.110 -2.496 1.00 0.00 O ATOM 168 CB ILE A 14 8.831 -2.186 -2.770 1.00 0.00 C ATOM 169 CG1 ILE A 14 8.555 -1.078 -3.789 1.00 0.00 C ATOM 170 CG2 ILE A 14 10.102 -1.889 -1.988 1.00 0.00 C ATOM 171 CD1 ILE A 14 7.082 -0.823 -4.019 1.00 0.00 C ATOM 0 H ILE A 14 6.969 -4.253 -3.502 1.00 0.00 H new ATOM 0 HA ILE A 14 9.702 -3.483 -4.258 1.00 0.00 H new ATOM 0 HB ILE A 14 7.997 -2.225 -2.070 1.00 0.00 H new ATOM 0 HG12 ILE A 14 9.026 -0.156 -3.448 1.00 0.00 H new ATOM 0 HG13 ILE A 14 9.022 -1.343 -4.737 1.00 0.00 H new ATOM 0 HG21 ILE A 14 10.007 -0.922 -1.493 1.00 0.00 H new ATOM 0 HG22 ILE A 14 10.259 -2.666 -1.240 1.00 0.00 H new ATOM 0 HG23 ILE A 14 10.952 -1.865 -2.670 1.00 0.00 H new ATOM 0 HD11 ILE A 14 6.961 -0.026 -4.752 1.00 0.00 H new ATOM 0 HD12 ILE A 14 6.609 -1.732 -4.390 1.00 0.00 H new ATOM 0 HD13 ILE A 14 6.613 -0.527 -3.081 1.00 0.00 H new ATOM 183 N CYS A 15 8.445 -4.937 -1.554 1.00 0.00 N ATOM 184 CA CYS A 15 8.714 -5.935 -0.526 1.00 0.00 C ATOM 185 C CYS A 15 7.927 -7.215 -0.792 1.00 0.00 C ATOM 186 O CYS A 15 7.968 -8.156 0.000 1.00 0.00 O ATOM 187 CB CYS A 15 8.360 -5.383 0.856 1.00 0.00 C ATOM 188 SG CYS A 15 6.652 -4.765 0.994 1.00 0.00 S ATOM 0 H CYS A 15 7.511 -4.529 -1.511 1.00 0.00 H new ATOM 0 HA CYS A 15 9.778 -6.171 -0.553 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.513 -6.166 1.598 1.00 0.00 H new ATOM 0 HB3 CYS A 15 9.049 -4.574 1.100 1.00 0.00 H new ATOM 0 HG CYS A 15 6.334 -4.123 -0.091 1.00 0.00 H new ATOM 193 N GLU A 16 7.211 -7.242 -1.911 1.00 0.00 N ATOM 194 CA GLU A 16 6.414 -8.406 -2.280 1.00 0.00 C ATOM 195 C GLU A 16 5.288 -8.635 -1.276 1.00 0.00 C ATOM 196 O GLU A 16 5.005 -9.770 -0.893 1.00 0.00 O ATOM 197 CB GLU A 16 7.299 -9.651 -2.364 1.00 0.00 C ATOM 198 CG GLU A 16 7.870 -9.900 -3.750 1.00 0.00 C ATOM 199 CD GLU A 16 8.888 -11.023 -3.769 1.00 0.00 C ATOM 200 OE1 GLU A 16 9.951 -10.870 -3.132 1.00 0.00 O ATOM 201 OE2 GLU A 16 8.623 -12.055 -4.421 1.00 0.00 O ATOM 0 H GLU A 16 7.166 -6.471 -2.578 1.00 0.00 H new ATOM 0 HA GLU A 16 5.972 -8.217 -3.258 1.00 0.00 H new ATOM 0 HB2 GLU A 16 8.120 -9.551 -1.655 1.00 0.00 H new ATOM 0 HB3 GLU A 16 6.718 -10.521 -2.058 1.00 0.00 H new ATOM 0 HG2 GLU A 16 7.057 -10.140 -4.436 1.00 0.00 H new ATOM 0 HG3 GLU A 16 8.337 -8.986 -4.116 1.00 0.00 H new ATOM 208 N ARG A 17 4.650 -7.549 -0.853 1.00 0.00 N ATOM 209 CA ARG A 17 3.557 -7.630 0.108 1.00 0.00 C ATOM 210 C ARG A 17 2.208 -7.643 -0.603 1.00 0.00 C ATOM 211 O ARG A 17 2.132 -7.456 -1.818 1.00 0.00 O ATOM 212 CB ARG A 17 3.620 -6.454 1.085 1.00 0.00 C ATOM 213 CG ARG A 17 4.401 -6.757 2.353 1.00 0.00 C ATOM 214 CD ARG A 17 4.148 -5.709 3.426 1.00 0.00 C ATOM 215 NE ARG A 17 2.874 -5.921 4.109 1.00 0.00 N ATOM 216 CZ ARG A 17 2.724 -6.733 5.149 1.00 0.00 C ATOM 217 NH1 ARG A 17 3.763 -7.406 5.624 1.00 0.00 N ATOM 218 NH2 ARG A 17 1.533 -6.873 5.716 1.00 0.00 N ATOM 0 H ARG A 17 4.871 -6.602 -1.161 1.00 0.00 H new ATOM 0 HA ARG A 17 3.664 -8.561 0.664 1.00 0.00 H new ATOM 0 HB2 ARG A 17 4.075 -5.600 0.583 1.00 0.00 H new ATOM 0 HB3 ARG A 17 2.605 -6.162 1.355 1.00 0.00 H new ATOM 0 HG2 ARG A 17 4.119 -7.740 2.729 1.00 0.00 H new ATOM 0 HG3 ARG A 17 5.466 -6.796 2.125 1.00 0.00 H new ATOM 0 HD2 ARG A 17 4.958 -5.733 4.155 1.00 0.00 H new ATOM 0 HD3 ARG A 17 4.156 -4.717 2.973 1.00 0.00 H new ATOM 0 HE ARG A 17 2.055 -5.418 3.768 1.00 0.00 H new ATOM 0 HH11 ARG A 17 4.680 -7.301 5.190 1.00 0.00 H new ATOM 0 HH12 ARG A 17 3.645 -8.029 6.423 1.00 0.00 H new ATOM 0 HH21 ARG A 17 0.732 -6.357 5.353 1.00 0.00 H new ATOM 0 HH22 ARG A 17 1.419 -7.497 6.515 1.00 0.00 H new ATOM 232 N LYS A 18 1.144 -7.865 0.161 1.00 0.00 N ATOM 233 CA LYS A 18 -0.204 -7.902 -0.395 1.00 0.00 C ATOM 234 C LYS A 18 -1.222 -7.378 0.612 1.00 0.00 C ATOM 235 O LYS A 18 -1.111 -7.631 1.812 1.00 0.00 O ATOM 236 CB LYS A 18 -0.568 -9.330 -0.809 1.00 0.00 C ATOM 237 CG LYS A 18 -0.150 -9.677 -2.227 1.00 0.00 C ATOM 238 CD LYS A 18 -1.057 -10.735 -2.832 1.00 0.00 C ATOM 239 CE LYS A 18 -0.679 -12.131 -2.360 1.00 0.00 C ATOM 240 NZ LYS A 18 -1.420 -13.188 -3.103 1.00 0.00 N ATOM 0 H LYS A 18 1.189 -8.022 1.168 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.225 -7.259 -1.275 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -0.098 -10.030 -0.119 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.646 -9.463 -0.714 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -0.174 -8.779 -2.845 1.00 0.00 H new ATOM 0 HG3 LYS A 18 0.879 -10.036 -2.227 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.092 -10.526 -2.561 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -0.996 -10.689 -3.919 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.393 -12.280 -2.489 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.887 -12.223 -1.294 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.134 -14.124 -2.752 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.442 -13.062 -2.959 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.202 -13.117 -4.117 1.00 0.00 H new ATOM 254 N PHE A 19 -2.216 -6.648 0.117 1.00 0.00 N ATOM 255 CA PHE A 19 -3.255 -6.088 0.974 1.00 0.00 C ATOM 256 C PHE A 19 -4.643 -6.452 0.455 1.00 0.00 C ATOM 257 O PHE A 19 -4.782 -7.058 -0.608 1.00 0.00 O ATOM 258 CB PHE A 19 -3.112 -4.567 1.059 1.00 0.00 C ATOM 259 CG PHE A 19 -1.766 -4.118 1.552 1.00 0.00 C ATOM 260 CD1 PHE A 19 -0.708 -3.960 0.672 1.00 0.00 C ATOM 261 CD2 PHE A 19 -1.560 -3.853 2.897 1.00 0.00 C ATOM 262 CE1 PHE A 19 0.531 -3.548 1.124 1.00 0.00 C ATOM 263 CE2 PHE A 19 -0.322 -3.440 3.354 1.00 0.00 C ATOM 264 CZ PHE A 19 0.724 -3.286 2.466 1.00 0.00 C ATOM 0 H PHE A 19 -2.324 -6.430 -0.874 1.00 0.00 H new ATOM 0 HA PHE A 19 -3.136 -6.513 1.971 1.00 0.00 H new ATOM 0 HB2 PHE A 19 -3.291 -4.138 0.073 1.00 0.00 H new ATOM 0 HB3 PHE A 19 -3.883 -4.174 1.722 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.853 -4.161 -0.379 1.00 0.00 H new ATOM 0 HD2 PHE A 19 -2.375 -3.970 3.596 1.00 0.00 H new ATOM 0 HE1 PHE A 19 1.348 -3.431 0.428 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.173 -3.238 4.405 1.00 0.00 H new ATOM 0 HZ PHE A 19 1.691 -2.961 2.820 1.00 0.00 H new ATOM 274 N LYS A 20 -5.668 -6.078 1.212 1.00 0.00 N ATOM 275 CA LYS A 20 -7.046 -6.363 0.830 1.00 0.00 C ATOM 276 C LYS A 20 -7.661 -5.179 0.091 1.00 0.00 C ATOM 277 O LYS A 20 -8.348 -5.353 -0.915 1.00 0.00 O ATOM 278 CB LYS A 20 -7.882 -6.695 2.069 1.00 0.00 C ATOM 279 CG LYS A 20 -7.587 -8.066 2.652 1.00 0.00 C ATOM 280 CD LYS A 20 -8.376 -8.311 3.927 1.00 0.00 C ATOM 281 CE LYS A 20 -8.093 -9.690 4.502 1.00 0.00 C ATOM 282 NZ LYS A 20 -6.817 -9.719 5.270 1.00 0.00 N ATOM 0 H LYS A 20 -5.571 -5.576 2.095 1.00 0.00 H new ATOM 0 HA LYS A 20 -7.041 -7.224 0.161 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -7.701 -5.938 2.832 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -8.939 -6.640 1.809 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -7.831 -8.834 1.919 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -6.521 -8.152 2.861 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -8.123 -7.549 4.665 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -9.442 -8.213 3.721 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -8.915 -9.988 5.152 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -8.046 -10.419 3.693 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -6.660 -10.676 5.646 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -6.029 -9.459 4.643 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -6.871 -9.042 6.058 1.00 0.00 H new ATOM 296 N ASN A 21 -7.410 -3.976 0.596 1.00 0.00 N ATOM 297 CA ASN A 21 -7.938 -2.763 -0.018 1.00 0.00 C ATOM 298 C ASN A 21 -6.808 -1.868 -0.517 1.00 0.00 C ATOM 299 O ASN A 21 -5.758 -1.768 0.117 1.00 0.00 O ATOM 300 CB ASN A 21 -8.807 -1.997 0.983 1.00 0.00 C ATOM 301 CG ASN A 21 -8.092 -1.749 2.297 1.00 0.00 C ATOM 302 OD1 ASN A 21 -7.681 -0.626 2.591 1.00 0.00 O ATOM 303 ND2 ASN A 21 -7.941 -2.799 3.096 1.00 0.00 N ATOM 0 H ASN A 21 -6.844 -3.815 1.429 1.00 0.00 H new ATOM 0 HA ASN A 21 -8.549 -3.055 -0.872 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -9.103 -1.043 0.548 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -9.722 -2.559 1.171 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -7.469 -2.693 3.994 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -8.298 -3.711 2.812 1.00 0.00 H new ATOM 310 N GLU A 22 -7.032 -1.220 -1.655 1.00 0.00 N ATOM 311 CA GLU A 22 -6.032 -0.334 -2.239 1.00 0.00 C ATOM 312 C GLU A 22 -5.449 0.600 -1.182 1.00 0.00 C ATOM 313 O GLU A 22 -4.256 0.904 -1.196 1.00 0.00 O ATOM 314 CB GLU A 22 -6.645 0.485 -3.377 1.00 0.00 C ATOM 315 CG GLU A 22 -5.659 0.829 -4.480 1.00 0.00 C ATOM 316 CD GLU A 22 -4.451 1.588 -3.966 1.00 0.00 C ATOM 317 OE1 GLU A 22 -3.507 0.935 -3.471 1.00 0.00 O ATOM 318 OE2 GLU A 22 -4.448 2.833 -4.058 1.00 0.00 O ATOM 0 H GLU A 22 -7.897 -1.292 -2.191 1.00 0.00 H new ATOM 0 HA GLU A 22 -5.227 -0.951 -2.638 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -7.478 -0.072 -3.807 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -7.056 1.408 -2.968 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -5.327 -0.089 -4.965 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -6.163 1.427 -5.239 1.00 0.00 H new ATOM 325 N LEU A 23 -6.300 1.051 -0.267 1.00 0.00 N ATOM 326 CA LEU A 23 -5.871 1.951 0.798 1.00 0.00 C ATOM 327 C LEU A 23 -4.768 1.315 1.637 1.00 0.00 C ATOM 328 O LEU A 23 -3.662 1.848 1.734 1.00 0.00 O ATOM 329 CB LEU A 23 -7.058 2.320 1.690 1.00 0.00 C ATOM 330 CG LEU A 23 -6.713 2.930 3.049 1.00 0.00 C ATOM 331 CD1 LEU A 23 -6.013 4.268 2.871 1.00 0.00 C ATOM 332 CD2 LEU A 23 -7.967 3.090 3.896 1.00 0.00 C ATOM 0 H LEU A 23 -7.290 0.808 -0.241 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.475 2.856 0.338 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -7.689 3.024 1.148 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -7.653 1.423 1.858 1.00 0.00 H new ATOM 0 HG LEU A 23 -6.033 2.254 3.567 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -5.775 4.687 3.849 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -5.093 4.125 2.304 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -6.668 4.953 2.332 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -7.702 3.525 4.859 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -8.671 3.745 3.383 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -8.427 2.114 4.053 1.00 0.00 H new ATOM 344 N ASP A 24 -5.076 0.173 2.241 1.00 0.00 N ATOM 345 CA ASP A 24 -4.109 -0.539 3.070 1.00 0.00 C ATOM 346 C ASP A 24 -2.771 -0.674 2.350 1.00 0.00 C ATOM 347 O ASP A 24 -1.711 -0.609 2.972 1.00 0.00 O ATOM 348 CB ASP A 24 -4.645 -1.922 3.442 1.00 0.00 C ATOM 349 CG ASP A 24 -5.493 -1.896 4.698 1.00 0.00 C ATOM 350 OD1 ASP A 24 -6.056 -0.827 5.011 1.00 0.00 O ATOM 351 OD2 ASP A 24 -5.594 -2.946 5.368 1.00 0.00 O ATOM 0 H ASP A 24 -5.987 -0.280 2.173 1.00 0.00 H new ATOM 0 HA ASP A 24 -3.953 0.038 3.981 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -5.238 -2.313 2.615 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -3.809 -2.606 3.586 1.00 0.00 H new ATOM 356 N ARG A 25 -2.829 -0.865 1.036 1.00 0.00 N ATOM 357 CA ARG A 25 -1.622 -1.012 0.231 1.00 0.00 C ATOM 358 C ARG A 25 -0.976 0.345 -0.032 1.00 0.00 C ATOM 359 O ARG A 25 0.249 0.472 -0.024 1.00 0.00 O ATOM 360 CB ARG A 25 -1.949 -1.700 -1.096 1.00 0.00 C ATOM 361 CG ARG A 25 -0.722 -2.199 -1.841 1.00 0.00 C ATOM 362 CD ARG A 25 -0.133 -1.116 -2.732 1.00 0.00 C ATOM 363 NE ARG A 25 -1.067 -0.694 -3.772 1.00 0.00 N ATOM 364 CZ ARG A 25 -0.689 -0.145 -4.921 1.00 0.00 C ATOM 365 NH1 ARG A 25 0.598 0.047 -5.176 1.00 0.00 N ATOM 366 NH2 ARG A 25 -1.599 0.213 -5.818 1.00 0.00 N ATOM 0 H ARG A 25 -3.699 -0.922 0.506 1.00 0.00 H new ATOM 0 HA ARG A 25 -0.917 -1.629 0.788 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -2.615 -2.542 -0.905 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -2.492 -1.002 -1.733 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.030 -2.531 -1.125 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.990 -3.065 -2.447 1.00 0.00 H new ATOM 0 HD2 ARG A 25 0.143 -0.256 -2.122 1.00 0.00 H new ATOM 0 HD3 ARG A 25 0.782 -1.486 -3.195 1.00 0.00 H new ATOM 0 HE ARG A 25 -2.065 -0.828 -3.607 1.00 0.00 H new ATOM 0 HH11 ARG A 25 1.300 -0.227 -4.489 1.00 0.00 H new ATOM 0 HH12 ARG A 25 0.886 0.469 -6.059 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -2.590 0.067 -5.626 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -1.308 0.634 -6.700 1.00 0.00 H new ATOM 380 N ASP A 26 -1.806 1.354 -0.266 1.00 0.00 N ATOM 381 CA ASP A 26 -1.316 2.702 -0.532 1.00 0.00 C ATOM 382 C ASP A 26 -0.515 3.232 0.653 1.00 0.00 C ATOM 383 O ASP A 26 0.666 3.554 0.523 1.00 0.00 O ATOM 384 CB ASP A 26 -2.484 3.642 -0.836 1.00 0.00 C ATOM 385 CG ASP A 26 -2.783 3.733 -2.319 1.00 0.00 C ATOM 386 OD1 ASP A 26 -2.220 2.927 -3.088 1.00 0.00 O ATOM 387 OD2 ASP A 26 -3.578 4.613 -2.711 1.00 0.00 O ATOM 0 H ASP A 26 -2.822 1.265 -0.277 1.00 0.00 H new ATOM 0 HA ASP A 26 -0.660 2.659 -1.401 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -3.373 3.294 -0.310 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -2.255 4.636 -0.453 1.00 0.00 H new ATOM 392 N ARG A 27 -1.166 3.322 1.808 1.00 0.00 N ATOM 393 CA ARG A 27 -0.515 3.816 3.016 1.00 0.00 C ATOM 394 C ARG A 27 0.833 3.132 3.225 1.00 0.00 C ATOM 395 O ARG A 27 1.776 3.738 3.734 1.00 0.00 O ATOM 396 CB ARG A 27 -1.411 3.585 4.234 1.00 0.00 C ATOM 397 CG ARG A 27 -1.777 2.126 4.454 1.00 0.00 C ATOM 398 CD ARG A 27 -1.941 1.809 5.932 1.00 0.00 C ATOM 399 NE ARG A 27 -2.111 0.378 6.170 1.00 0.00 N ATOM 400 CZ ARG A 27 -1.828 -0.214 7.325 1.00 0.00 C ATOM 401 NH1 ARG A 27 -1.366 0.499 8.343 1.00 0.00 N ATOM 402 NH2 ARG A 27 -2.010 -1.521 7.464 1.00 0.00 N ATOM 0 H ARG A 27 -2.144 3.059 1.933 1.00 0.00 H new ATOM 0 HA ARG A 27 -0.345 4.886 2.896 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -0.905 3.962 5.123 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -2.326 4.166 4.117 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -2.704 1.899 3.927 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -1.003 1.487 4.028 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -1.068 2.166 6.478 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -2.804 2.347 6.324 1.00 0.00 H new ATOM 0 HE ARG A 27 -2.467 -0.198 5.407 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -1.227 1.504 8.240 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -1.149 0.042 9.229 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -2.367 -2.072 6.684 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -1.792 -1.975 8.351 1.00 0.00 H new ATOM 416 N HIS A 28 0.916 1.865 2.830 1.00 0.00 N ATOM 417 CA HIS A 28 2.148 1.099 2.974 1.00 0.00 C ATOM 418 C HIS A 28 3.222 1.613 2.021 1.00 0.00 C ATOM 419 O HIS A 28 4.360 1.852 2.424 1.00 0.00 O ATOM 420 CB HIS A 28 1.885 -0.384 2.712 1.00 0.00 C ATOM 421 CG HIS A 28 3.071 -1.115 2.162 1.00 0.00 C ATOM 422 ND1 HIS A 28 4.202 -1.381 2.905 1.00 0.00 N ATOM 423 CD2 HIS A 28 3.297 -1.639 0.935 1.00 0.00 C ATOM 424 CE1 HIS A 28 5.073 -2.034 2.157 1.00 0.00 C ATOM 425 NE2 HIS A 28 4.548 -2.205 0.958 1.00 0.00 N ATOM 0 H HIS A 28 0.145 1.348 2.408 1.00 0.00 H new ATOM 0 HA HIS A 28 2.505 1.222 3.996 1.00 0.00 H new ATOM 0 HB2 HIS A 28 1.575 -0.859 3.643 1.00 0.00 H new ATOM 0 HB3 HIS A 28 1.054 -0.479 2.013 1.00 0.00 H new ATOM 0 HD2 HIS A 28 2.620 -1.616 0.094 1.00 0.00 H new ATOM 0 HE1 HIS A 28 6.049 -2.371 2.473 1.00 0.00 H new ATOM 0 HE2 HIS A 28 4.998 -2.680 0.176 1.00 0.00 H new ATOM 433 N MET A 29 2.853 1.780 0.755 1.00 0.00 N ATOM 434 CA MET A 29 3.786 2.266 -0.255 1.00 0.00 C ATOM 435 C MET A 29 4.620 3.423 0.287 1.00 0.00 C ATOM 436 O MET A 29 5.765 3.620 -0.120 1.00 0.00 O ATOM 437 CB MET A 29 3.028 2.711 -1.507 1.00 0.00 C ATOM 438 CG MET A 29 2.677 1.567 -2.444 1.00 0.00 C ATOM 439 SD MET A 29 3.964 1.251 -3.667 1.00 0.00 S ATOM 440 CE MET A 29 3.763 -0.511 -3.921 1.00 0.00 C ATOM 0 H MET A 29 1.915 1.586 0.404 1.00 0.00 H new ATOM 0 HA MET A 29 4.458 1.449 -0.517 1.00 0.00 H new ATOM 0 HB2 MET A 29 2.111 3.217 -1.206 1.00 0.00 H new ATOM 0 HB3 MET A 29 3.632 3.440 -2.047 1.00 0.00 H new ATOM 0 HG2 MET A 29 2.507 0.663 -1.859 1.00 0.00 H new ATOM 0 HG3 MET A 29 1.743 1.796 -2.956 1.00 0.00 H new ATOM 0 HE1 MET A 29 4.733 -0.961 -4.133 1.00 0.00 H new ATOM 0 HE2 MET A 29 3.342 -0.962 -3.023 1.00 0.00 H new ATOM 0 HE3 MET A 29 3.092 -0.683 -4.762 1.00 0.00 H new ATOM 450 N LEU A 30 4.039 4.185 1.207 1.00 0.00 N ATOM 451 CA LEU A 30 4.728 5.323 1.805 1.00 0.00 C ATOM 452 C LEU A 30 6.070 4.898 2.393 1.00 0.00 C ATOM 453 O LEU A 30 7.077 5.589 2.233 1.00 0.00 O ATOM 454 CB LEU A 30 3.860 5.957 2.893 1.00 0.00 C ATOM 455 CG LEU A 30 2.396 6.203 2.524 1.00 0.00 C ATOM 456 CD1 LEU A 30 1.611 6.672 3.739 1.00 0.00 C ATOM 457 CD2 LEU A 30 2.294 7.220 1.396 1.00 0.00 C ATOM 0 H LEU A 30 3.092 4.035 1.555 1.00 0.00 H new ATOM 0 HA LEU A 30 4.911 6.058 1.021 1.00 0.00 H new ATOM 0 HB2 LEU A 30 3.889 5.315 3.773 1.00 0.00 H new ATOM 0 HB3 LEU A 30 4.307 6.909 3.178 1.00 0.00 H new ATOM 0 HG LEU A 30 1.965 5.263 2.179 1.00 0.00 H new ATOM 0 HD11 LEU A 30 0.572 6.842 3.457 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.656 5.910 4.517 1.00 0.00 H new ATOM 0 HD13 LEU A 30 2.042 7.600 4.114 1.00 0.00 H new ATOM 0 HD21 LEU A 30 1.245 7.383 1.147 1.00 0.00 H new ATOM 0 HD22 LEU A 30 2.742 8.162 1.714 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.822 6.845 0.519 1.00 0.00 H new ATOM 469 N VAL A 31 6.078 3.756 3.073 1.00 0.00 N ATOM 470 CA VAL A 31 7.297 3.237 3.682 1.00 0.00 C ATOM 471 C VAL A 31 8.427 3.149 2.662 1.00 0.00 C ATOM 472 O VAL A 31 9.602 3.083 3.025 1.00 0.00 O ATOM 473 CB VAL A 31 7.067 1.845 4.299 1.00 0.00 C ATOM 474 CG1 VAL A 31 5.844 1.856 5.203 1.00 0.00 C ATOM 475 CG2 VAL A 31 6.923 0.796 3.206 1.00 0.00 C ATOM 0 H VAL A 31 5.254 3.172 3.216 1.00 0.00 H new ATOM 0 HA VAL A 31 7.578 3.934 4.471 1.00 0.00 H new ATOM 0 HB VAL A 31 7.935 1.588 4.906 1.00 0.00 H new ATOM 0 HG11 VAL A 31 5.698 0.864 5.630 1.00 0.00 H new ATOM 0 HG12 VAL A 31 5.992 2.578 6.006 1.00 0.00 H new ATOM 0 HG13 VAL A 31 4.965 2.134 4.622 1.00 0.00 H new ATOM 0 HG21 VAL A 31 6.761 -0.182 3.659 1.00 0.00 H new ATOM 0 HG22 VAL A 31 6.073 1.047 2.571 1.00 0.00 H new ATOM 0 HG23 VAL A 31 7.831 0.771 2.604 1.00 0.00 H new ATOM 485 N HIS A 32 8.064 3.150 1.384 1.00 0.00 N ATOM 486 CA HIS A 32 9.047 3.071 0.309 1.00 0.00 C ATOM 487 C HIS A 32 9.296 4.447 -0.302 1.00 0.00 C ATOM 488 O HIS A 32 10.428 4.925 -0.338 1.00 0.00 O ATOM 489 CB HIS A 32 8.577 2.097 -0.771 1.00 0.00 C ATOM 490 CG HIS A 32 8.253 0.732 -0.248 1.00 0.00 C ATOM 491 ND1 HIS A 32 9.160 -0.043 0.445 1.00 0.00 N ATOM 492 CD2 HIS A 32 7.115 0.003 -0.318 1.00 0.00 C ATOM 493 CE1 HIS A 32 8.593 -1.189 0.777 1.00 0.00 C ATOM 494 NE2 HIS A 32 7.352 -1.186 0.326 1.00 0.00 N ATOM 0 H HIS A 32 7.096 3.205 1.067 1.00 0.00 H new ATOM 0 HA HIS A 32 9.983 2.707 0.732 1.00 0.00 H new ATOM 0 HB2 HIS A 32 7.694 2.508 -1.260 1.00 0.00 H new ATOM 0 HB3 HIS A 32 9.352 2.011 -1.533 1.00 0.00 H new ATOM 0 HD1 HIS A 32 10.118 0.227 0.666 1.00 0.00 H new ATOM 0 HD2 HIS A 32 6.192 0.301 -0.792 1.00 0.00 H new ATOM 0 HE1 HIS A 32 9.064 -1.992 1.324 1.00 0.00 H new