USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 197 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 -156:sc= 2.72 USER MOD Set 1.2: A 13 HIS : no HD1:sc= -0.0237 X(o=5.7,f=5.7) USER MOD Set 1.3: A 15 CYS SG : rot -130:sc= 2.93 USER MOD Set 1.4: A 28 HIS : no HD1:sc= 0.0893 K(o=5.7,f=2.5) USER MOD Set 1.5: A 29 MET CE :methyl -155:sc= 0 (180deg=-0.438) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -179:sc= 0.761 (180deg=0.761) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 ASN : amide:sc= 1.14 K(o=1.1,f=0) USER MOD ----------------------------------------------------------------- ATOM 87 N LEU A 9 6.023 3.221 -4.638 1.00 0.00 N ATOM 88 CA LEU A 9 5.422 3.170 -5.978 1.00 0.00 C ATOM 89 C LEU A 9 3.924 2.813 -5.992 1.00 0.00 C ATOM 90 O LEU A 9 3.220 3.180 -6.937 1.00 0.00 O ATOM 91 CB LEU A 9 6.216 2.136 -6.798 1.00 0.00 C ATOM 92 CG LEU A 9 7.684 2.504 -7.096 1.00 0.00 C ATOM 93 CD1 LEU A 9 8.351 1.353 -7.851 1.00 0.00 C ATOM 94 CD2 LEU A 9 7.819 3.770 -7.944 1.00 0.00 C ATOM 0 HA LEU A 9 5.478 4.171 -6.405 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.200 1.186 -6.264 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.701 1.978 -7.745 1.00 0.00 H new ATOM 0 HG LEU A 9 8.165 2.688 -6.135 1.00 0.00 H new ATOM 0 HD11 LEU A 9 9.389 1.610 -8.063 1.00 0.00 H new ATOM 0 HD12 LEU A 9 8.318 0.450 -7.241 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.822 1.177 -8.788 1.00 0.00 H new ATOM 0 HD21 LEU A 9 8.874 3.979 -8.121 1.00 0.00 H new ATOM 0 HD22 LEU A 9 7.313 3.624 -8.898 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.366 4.610 -7.418 1.00 0.00 H new ATOM 106 N TYR A 10 3.435 2.117 -4.962 1.00 0.00 N ATOM 107 CA TYR A 10 2.059 1.600 -4.866 1.00 0.00 C ATOM 108 C TYR A 10 1.321 2.209 -3.674 1.00 0.00 C ATOM 109 O TYR A 10 1.917 2.388 -2.614 1.00 0.00 O ATOM 110 CB TYR A 10 2.085 0.067 -4.783 1.00 0.00 C ATOM 111 CG TYR A 10 2.759 -0.568 -5.986 1.00 0.00 C ATOM 112 CD1 TYR A 10 4.158 -0.726 -6.008 1.00 0.00 C ATOM 113 CD2 TYR A 10 1.990 -0.936 -7.107 1.00 0.00 C ATOM 114 CE1 TYR A 10 4.794 -1.236 -7.156 1.00 0.00 C ATOM 115 CE2 TYR A 10 2.621 -1.455 -8.253 1.00 0.00 C ATOM 116 CZ TYR A 10 4.026 -1.602 -8.283 1.00 0.00 C ATOM 117 OH TYR A 10 4.647 -2.107 -9.384 1.00 0.00 O ATOM 0 H TYR A 10 4.000 1.888 -4.144 1.00 0.00 H new ATOM 0 HA TYR A 10 1.513 1.891 -5.763 1.00 0.00 H new ATOM 0 HB2 TYR A 10 2.608 -0.236 -3.876 1.00 0.00 H new ATOM 0 HB3 TYR A 10 1.064 -0.307 -4.703 1.00 0.00 H new ATOM 0 HD1 TYR A 10 4.744 -0.455 -5.142 1.00 0.00 H new ATOM 0 HD2 TYR A 10 0.916 -0.820 -7.087 1.00 0.00 H new ATOM 0 HE1 TYR A 10 5.868 -1.347 -7.175 1.00 0.00 H new ATOM 0 HE2 TYR A 10 2.030 -1.741 -9.111 1.00 0.00 H new ATOM 0 HH TYR A 10 3.979 -2.310 -10.072 1.00 0.00 H new ATOM 127 N ASP A 11 0.031 2.510 -3.826 1.00 0.00 N ATOM 128 CA ASP A 11 -0.760 3.265 -2.846 1.00 0.00 C ATOM 129 C ASP A 11 -2.083 2.587 -2.451 1.00 0.00 C ATOM 130 O ASP A 11 -2.762 1.970 -3.278 1.00 0.00 O ATOM 131 CB ASP A 11 -0.998 4.694 -3.360 1.00 0.00 C ATOM 132 CG ASP A 11 -1.992 4.769 -4.536 1.00 0.00 C ATOM 133 OD1 ASP A 11 -1.624 4.378 -5.671 1.00 0.00 O ATOM 134 OD2 ASP A 11 -3.128 5.259 -4.337 1.00 0.00 O ATOM 0 H ASP A 11 -0.506 2.232 -4.648 1.00 0.00 H new ATOM 0 HA ASP A 11 -0.173 3.296 -1.928 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -1.370 5.309 -2.541 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -0.046 5.122 -3.672 1.00 0.00 H new ATOM 139 N CYS A 12 -2.438 2.728 -1.173 1.00 0.00 N ATOM 140 CA CYS A 12 -3.731 2.367 -0.600 1.00 0.00 C ATOM 141 C CYS A 12 -4.780 3.451 -0.912 1.00 0.00 C ATOM 142 O CYS A 12 -4.570 4.639 -0.647 1.00 0.00 O ATOM 143 CB CYS A 12 -3.538 2.167 0.908 1.00 0.00 C ATOM 144 SG CYS A 12 -5.137 1.826 1.696 1.00 0.00 S ATOM 0 H CYS A 12 -1.800 3.116 -0.478 1.00 0.00 H new ATOM 0 HA CYS A 12 -4.104 1.441 -1.038 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.850 1.341 1.089 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -3.089 3.058 1.347 1.00 0.00 H new ATOM 0 HG CYS A 12 -5.076 2.143 2.955 1.00 0.00 H new ATOM 149 N HIS A 13 -5.933 3.029 -1.436 1.00 0.00 N ATOM 150 CA HIS A 13 -7.078 3.903 -1.717 1.00 0.00 C ATOM 151 C HIS A 13 -8.069 4.029 -0.538 1.00 0.00 C ATOM 152 O HIS A 13 -9.096 4.700 -0.671 1.00 0.00 O ATOM 153 CB HIS A 13 -7.740 3.480 -3.038 1.00 0.00 C ATOM 154 CG HIS A 13 -8.297 2.078 -3.062 1.00 0.00 C ATOM 155 ND1 HIS A 13 -7.712 0.978 -3.652 1.00 0.00 N ATOM 156 CD2 HIS A 13 -9.518 1.679 -2.589 1.00 0.00 C ATOM 157 CE1 HIS A 13 -8.560 -0.059 -3.538 1.00 0.00 C ATOM 158 NE2 HIS A 13 -9.675 0.317 -2.886 1.00 0.00 N ATOM 0 H HIS A 13 -6.102 2.054 -1.682 1.00 0.00 H new ATOM 0 HA HIS A 13 -6.702 4.919 -1.839 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -8.548 4.178 -3.260 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -7.007 3.576 -3.839 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -10.235 2.303 -2.077 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -8.373 -1.053 -3.916 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -10.475 -0.271 -2.654 1.00 0.00 H new ATOM 166 N ILE A 14 -7.771 3.415 0.616 1.00 0.00 N ATOM 167 CA ILE A 14 -8.590 3.486 1.843 1.00 0.00 C ATOM 168 C ILE A 14 -7.967 4.440 2.878 1.00 0.00 C ATOM 169 O ILE A 14 -8.684 5.252 3.469 1.00 0.00 O ATOM 170 CB ILE A 14 -8.794 2.088 2.462 1.00 0.00 C ATOM 171 CG1 ILE A 14 -9.202 0.996 1.454 1.00 0.00 C ATOM 172 CG2 ILE A 14 -9.800 2.141 3.627 1.00 0.00 C ATOM 173 CD1 ILE A 14 -10.555 1.181 0.772 1.00 0.00 C ATOM 0 H ILE A 14 -6.935 2.841 0.729 1.00 0.00 H new ATOM 0 HA ILE A 14 -9.565 3.881 1.557 1.00 0.00 H new ATOM 0 HB ILE A 14 -7.812 1.798 2.836 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -8.434 0.938 0.682 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -9.207 0.037 1.971 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -9.925 1.142 4.045 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -9.427 2.814 4.399 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -10.761 2.505 3.262 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -10.733 0.353 0.086 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -11.342 1.204 1.526 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -10.557 2.119 0.217 1.00 0.00 H new ATOM 185 N CYS A 15 -6.644 4.347 3.088 1.00 0.00 N ATOM 186 CA CYS A 15 -5.908 5.053 4.149 1.00 0.00 C ATOM 187 C CYS A 15 -4.610 5.755 3.714 1.00 0.00 C ATOM 188 O CYS A 15 -3.834 6.222 4.552 1.00 0.00 O ATOM 189 CB CYS A 15 -5.699 4.132 5.344 1.00 0.00 C ATOM 190 SG CYS A 15 -4.489 2.835 5.048 1.00 0.00 S ATOM 0 H CYS A 15 -6.041 3.763 2.509 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.547 5.887 4.440 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.380 4.727 6.200 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.652 3.675 5.611 1.00 0.00 H new ATOM 0 HG CYS A 15 -4.991 1.686 5.393 1.00 0.00 H new ATOM 195 N GLU A 16 -4.393 5.866 2.401 1.00 0.00 N ATOM 196 CA GLU A 16 -3.339 6.687 1.780 1.00 0.00 C ATOM 197 C GLU A 16 -1.880 6.266 2.082 1.00 0.00 C ATOM 198 O GLU A 16 -0.932 6.935 1.653 1.00 0.00 O ATOM 199 CB GLU A 16 -3.643 8.168 2.078 1.00 0.00 C ATOM 200 CG GLU A 16 -4.786 8.707 1.206 1.00 0.00 C ATOM 201 CD GLU A 16 -5.064 10.189 1.522 1.00 0.00 C ATOM 202 OE1 GLU A 16 -4.433 11.077 0.897 1.00 0.00 O ATOM 203 OE2 GLU A 16 -5.922 10.482 2.391 1.00 0.00 O ATOM 0 H GLU A 16 -4.963 5.372 1.714 1.00 0.00 H new ATOM 0 HA GLU A 16 -3.378 6.512 0.705 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -3.906 8.280 3.130 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -2.746 8.764 1.909 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -4.528 8.597 0.153 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -5.688 8.119 1.376 1.00 0.00 H new ATOM 210 N ARG A 17 -1.680 5.126 2.758 1.00 0.00 N ATOM 211 CA ARG A 17 -0.374 4.467 2.938 1.00 0.00 C ATOM 212 C ARG A 17 0.221 4.001 1.609 1.00 0.00 C ATOM 213 O ARG A 17 -0.506 3.730 0.654 1.00 0.00 O ATOM 214 CB ARG A 17 -0.507 3.291 3.918 1.00 0.00 C ATOM 215 CG ARG A 17 -0.114 3.725 5.332 1.00 0.00 C ATOM 216 CD ARG A 17 -0.449 2.638 6.355 1.00 0.00 C ATOM 217 NE ARG A 17 -1.874 2.707 6.731 1.00 0.00 N ATOM 218 CZ ARG A 17 -2.419 2.584 7.926 1.00 0.00 C ATOM 219 NH1 ARG A 17 -1.730 2.306 8.996 1.00 0.00 N ATOM 220 NH2 ARG A 17 -3.704 2.740 8.040 1.00 0.00 N ATOM 0 H ARG A 17 -2.443 4.621 3.209 1.00 0.00 H new ATOM 0 HA ARG A 17 0.314 5.202 3.355 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -1.533 2.923 3.916 1.00 0.00 H new ATOM 0 HB3 ARG A 17 0.128 2.467 3.594 1.00 0.00 H new ATOM 0 HG2 ARG A 17 0.953 3.943 5.365 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -0.636 4.646 5.591 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -0.223 1.656 5.939 1.00 0.00 H new ATOM 0 HD3 ARG A 17 0.174 2.759 7.241 1.00 0.00 H new ATOM 0 HE ARG A 17 -2.525 2.872 5.964 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -0.721 2.173 8.932 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -2.200 2.222 9.897 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -4.267 2.952 7.216 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -4.150 2.650 8.953 1.00 0.00 H new ATOM 234 N LYS A 18 1.551 3.916 1.553 1.00 0.00 N ATOM 235 CA LYS A 18 2.314 3.628 0.323 1.00 0.00 C ATOM 236 C LYS A 18 3.434 2.610 0.546 1.00 0.00 C ATOM 237 O LYS A 18 3.988 2.512 1.642 1.00 0.00 O ATOM 238 CB LYS A 18 2.837 4.931 -0.299 1.00 0.00 C ATOM 239 CG LYS A 18 1.715 5.781 -0.922 1.00 0.00 C ATOM 240 CD LYS A 18 2.191 7.187 -1.315 1.00 0.00 C ATOM 241 CE LYS A 18 2.449 8.073 -0.087 1.00 0.00 C ATOM 242 NZ LYS A 18 1.188 8.539 0.555 1.00 0.00 N ATOM 0 H LYS A 18 2.145 4.047 2.372 1.00 0.00 H new ATOM 0 HA LYS A 18 1.629 3.162 -0.385 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.348 5.515 0.466 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.575 4.693 -1.065 1.00 0.00 H new ATOM 0 HG2 LYS A 18 1.326 5.273 -1.804 1.00 0.00 H new ATOM 0 HG3 LYS A 18 0.891 5.865 -0.213 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.105 7.109 -1.904 1.00 0.00 H new ATOM 0 HD3 LYS A 18 1.442 7.659 -1.951 1.00 0.00 H new ATOM 0 HE2 LYS A 18 3.039 7.517 0.641 1.00 0.00 H new ATOM 0 HE3 LYS A 18 3.042 8.937 -0.385 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 1.416 9.146 1.368 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.627 9.079 -0.134 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 0.640 7.717 0.880 1.00 0.00 H new ATOM 256 N PHE A 19 3.758 1.870 -0.515 1.00 0.00 N ATOM 257 CA PHE A 19 4.608 0.670 -0.480 1.00 0.00 C ATOM 258 C PHE A 19 5.574 0.559 -1.666 1.00 0.00 C ATOM 259 O PHE A 19 5.369 1.157 -2.727 1.00 0.00 O ATOM 260 CB PHE A 19 3.694 -0.563 -0.447 1.00 0.00 C ATOM 261 CG PHE A 19 2.700 -0.546 0.703 1.00 0.00 C ATOM 262 CD1 PHE A 19 3.070 -1.042 1.966 1.00 0.00 C ATOM 263 CD2 PHE A 19 1.436 0.053 0.535 1.00 0.00 C ATOM 264 CE1 PHE A 19 2.188 -0.932 3.055 1.00 0.00 C ATOM 265 CE2 PHE A 19 0.556 0.173 1.625 1.00 0.00 C ATOM 266 CZ PHE A 19 0.937 -0.314 2.888 1.00 0.00 C ATOM 0 H PHE A 19 3.428 2.093 -1.454 1.00 0.00 H new ATOM 0 HA PHE A 19 5.232 0.739 0.411 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.148 -0.627 -1.388 1.00 0.00 H new ATOM 0 HB3 PHE A 19 4.309 -1.460 -0.373 1.00 0.00 H new ATOM 0 HD1 PHE A 19 4.035 -1.509 2.100 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.141 0.422 -0.436 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.472 -1.323 4.021 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.410 0.638 1.493 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.268 -0.213 3.730 1.00 0.00 H new ATOM 276 N LYS A 20 6.625 -0.255 -1.487 1.00 0.00 N ATOM 277 CA LYS A 20 7.683 -0.478 -2.488 1.00 0.00 C ATOM 278 C LYS A 20 7.243 -1.356 -3.661 1.00 0.00 C ATOM 279 O LYS A 20 7.636 -1.105 -4.799 1.00 0.00 O ATOM 280 CB LYS A 20 8.918 -1.114 -1.822 1.00 0.00 C ATOM 281 CG LYS A 20 9.528 -0.266 -0.694 1.00 0.00 C ATOM 282 CD LYS A 20 10.787 -0.941 -0.129 1.00 0.00 C ATOM 283 CE LYS A 20 11.379 -0.189 1.072 1.00 0.00 C ATOM 284 NZ LYS A 20 12.003 1.106 0.687 1.00 0.00 N ATOM 0 H LYS A 20 6.767 -0.787 -0.628 1.00 0.00 H new ATOM 0 HA LYS A 20 7.923 0.505 -2.894 1.00 0.00 H new ATOM 0 HB2 LYS A 20 8.640 -2.088 -1.420 1.00 0.00 H new ATOM 0 HB3 LYS A 20 9.679 -1.289 -2.583 1.00 0.00 H new ATOM 0 HG2 LYS A 20 9.779 0.725 -1.072 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.795 -0.128 0.101 1.00 0.00 H new ATOM 0 HD2 LYS A 20 10.543 -1.960 0.171 1.00 0.00 H new ATOM 0 HD3 LYS A 20 11.539 -1.011 -0.915 1.00 0.00 H new ATOM 0 HE2 LYS A 20 10.593 -0.005 1.804 1.00 0.00 H new ATOM 0 HE3 LYS A 20 12.126 -0.818 1.557 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 12.386 1.572 1.534 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 12.772 0.933 0.009 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 11.287 1.720 0.249 1.00 0.00 H new ATOM 298 N ASN A 21 6.425 -2.373 -3.380 1.00 0.00 N ATOM 299 CA ASN A 21 5.938 -3.358 -4.348 1.00 0.00 C ATOM 300 C ASN A 21 4.407 -3.415 -4.369 1.00 0.00 C ATOM 301 O ASN A 21 3.739 -3.078 -3.389 1.00 0.00 O ATOM 302 CB ASN A 21 6.507 -4.754 -4.033 1.00 0.00 C ATOM 303 CG ASN A 21 8.015 -4.785 -3.900 1.00 0.00 C ATOM 304 OD1 ASN A 21 8.758 -4.760 -4.872 1.00 0.00 O ATOM 305 ND2 ASN A 21 8.507 -4.843 -2.687 1.00 0.00 N ATOM 0 H ASN A 21 6.071 -2.539 -2.438 1.00 0.00 H new ATOM 0 HA ASN A 21 6.282 -3.044 -5.334 1.00 0.00 H new ATOM 0 HB2 ASN A 21 6.063 -5.116 -3.106 1.00 0.00 H new ATOM 0 HB3 ASN A 21 6.207 -5.444 -4.821 1.00 0.00 H new ATOM 0 HD21 ASN A 21 9.517 -4.868 -2.547 1.00 0.00 H new ATOM 0 HD22 ASN A 21 7.880 -4.863 -1.883 1.00 0.00 H new ATOM 312 N GLU A 22 3.865 -3.940 -5.468 1.00 0.00 N ATOM 313 CA GLU A 22 2.426 -4.186 -5.617 1.00 0.00 C ATOM 314 C GLU A 22 1.948 -5.197 -4.568 1.00 0.00 C ATOM 315 O GLU A 22 0.916 -4.996 -3.935 1.00 0.00 O ATOM 316 CB GLU A 22 2.147 -4.694 -7.042 1.00 0.00 C ATOM 317 CG GLU A 22 0.660 -4.605 -7.408 1.00 0.00 C ATOM 318 CD GLU A 22 0.423 -5.047 -8.866 1.00 0.00 C ATOM 319 OE1 GLU A 22 0.463 -6.269 -9.152 1.00 0.00 O ATOM 320 OE2 GLU A 22 0.189 -4.177 -9.740 1.00 0.00 O ATOM 0 H GLU A 22 4.413 -4.209 -6.285 1.00 0.00 H new ATOM 0 HA GLU A 22 1.876 -3.258 -5.458 1.00 0.00 H new ATOM 0 HB2 GLU A 22 2.730 -4.111 -7.755 1.00 0.00 H new ATOM 0 HB3 GLU A 22 2.480 -5.728 -7.129 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.078 -5.234 -6.734 1.00 0.00 H new ATOM 0 HG3 GLU A 22 0.309 -3.582 -7.273 1.00 0.00 H new ATOM 327 N LEU A 23 2.765 -6.229 -4.311 1.00 0.00 N ATOM 328 CA LEU A 23 2.545 -7.238 -3.276 1.00 0.00 C ATOM 329 C LEU A 23 2.401 -6.609 -1.887 1.00 0.00 C ATOM 330 O LEU A 23 1.412 -6.881 -1.214 1.00 0.00 O ATOM 331 CB LEU A 23 3.700 -8.256 -3.328 1.00 0.00 C ATOM 332 CG LEU A 23 3.749 -9.256 -2.155 1.00 0.00 C ATOM 333 CD1 LEU A 23 2.492 -10.123 -2.060 1.00 0.00 C ATOM 334 CD2 LEU A 23 4.963 -10.170 -2.315 1.00 0.00 C ATOM 0 H LEU A 23 3.624 -6.385 -4.838 1.00 0.00 H new ATOM 0 HA LEU A 23 1.603 -7.752 -3.469 1.00 0.00 H new ATOM 0 HB2 LEU A 23 3.626 -8.817 -4.260 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.643 -7.710 -3.358 1.00 0.00 H new ATOM 0 HG LEU A 23 3.816 -8.668 -1.240 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.585 -10.807 -1.216 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.620 -9.485 -1.916 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.375 -10.696 -2.980 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.998 -10.877 -1.486 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.886 -10.716 -3.255 1.00 0.00 H new ATOM 0 HD23 LEU A 23 5.873 -9.569 -2.318 1.00 0.00 H new ATOM 346 N ASP A 24 3.348 -5.763 -1.462 1.00 0.00 N ATOM 347 CA ASP A 24 3.350 -5.173 -0.114 1.00 0.00 C ATOM 348 C ASP A 24 2.124 -4.286 0.163 1.00 0.00 C ATOM 349 O ASP A 24 1.617 -4.257 1.287 1.00 0.00 O ATOM 350 CB ASP A 24 4.645 -4.385 0.112 1.00 0.00 C ATOM 351 CG ASP A 24 5.847 -5.316 0.295 1.00 0.00 C ATOM 352 OD1 ASP A 24 5.828 -6.133 1.247 1.00 0.00 O ATOM 353 OD2 ASP A 24 6.803 -5.214 -0.506 1.00 0.00 O ATOM 0 H ASP A 24 4.134 -5.468 -2.041 1.00 0.00 H new ATOM 0 HA ASP A 24 3.294 -6.001 0.593 1.00 0.00 H new ATOM 0 HB2 ASP A 24 4.822 -3.724 -0.736 1.00 0.00 H new ATOM 0 HB3 ASP A 24 4.537 -3.752 0.993 1.00 0.00 H new ATOM 358 N ARG A 25 1.606 -3.623 -0.875 1.00 0.00 N ATOM 359 CA ARG A 25 0.350 -2.861 -0.824 1.00 0.00 C ATOM 360 C ARG A 25 -0.860 -3.787 -0.840 1.00 0.00 C ATOM 361 O ARG A 25 -1.776 -3.615 -0.041 1.00 0.00 O ATOM 362 CB ARG A 25 0.350 -1.845 -1.977 1.00 0.00 C ATOM 363 CG ARG A 25 -0.736 -0.751 -1.895 1.00 0.00 C ATOM 364 CD ARG A 25 -2.125 -1.180 -2.344 1.00 0.00 C ATOM 365 NE ARG A 25 -2.051 -1.880 -3.624 1.00 0.00 N ATOM 366 CZ ARG A 25 -2.557 -1.523 -4.787 1.00 0.00 C ATOM 367 NH1 ARG A 25 -3.054 -0.338 -5.013 1.00 0.00 N ATOM 368 NH2 ARG A 25 -2.553 -2.391 -5.751 1.00 0.00 N ATOM 0 H ARG A 25 2.054 -3.599 -1.791 1.00 0.00 H new ATOM 0 HA ARG A 25 0.279 -2.312 0.115 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.326 -1.362 -2.013 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.227 -2.386 -2.915 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.797 -0.399 -0.865 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.421 0.097 -2.503 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -2.573 -1.830 -1.592 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -2.771 -0.307 -2.436 1.00 0.00 H new ATOM 0 HE ARG A 25 -1.540 -2.763 -3.616 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -3.062 0.362 -4.271 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -3.434 -0.111 -5.932 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -2.165 -3.322 -5.598 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -2.938 -2.143 -6.662 1.00 0.00 H new ATOM 382 N ASP A 26 -0.860 -4.802 -1.697 1.00 0.00 N ATOM 383 CA ASP A 26 -1.971 -5.745 -1.844 1.00 0.00 C ATOM 384 C ASP A 26 -2.226 -6.544 -0.551 1.00 0.00 C ATOM 385 O ASP A 26 -3.382 -6.719 -0.159 1.00 0.00 O ATOM 386 CB ASP A 26 -1.703 -6.692 -3.026 1.00 0.00 C ATOM 387 CG ASP A 26 -2.072 -6.101 -4.403 1.00 0.00 C ATOM 388 OD1 ASP A 26 -2.196 -4.860 -4.554 1.00 0.00 O ATOM 389 OD2 ASP A 26 -2.273 -6.901 -5.350 1.00 0.00 O ATOM 0 H ASP A 26 -0.077 -4.999 -2.321 1.00 0.00 H new ATOM 0 HA ASP A 26 -2.874 -5.168 -2.045 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -0.647 -6.962 -3.029 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -2.266 -7.613 -2.875 1.00 0.00 H new ATOM 394 N ARG A 27 -1.167 -6.959 0.165 1.00 0.00 N ATOM 395 CA ARG A 27 -1.287 -7.603 1.489 1.00 0.00 C ATOM 396 C ARG A 27 -1.726 -6.647 2.606 1.00 0.00 C ATOM 397 O ARG A 27 -2.306 -7.095 3.591 1.00 0.00 O ATOM 398 CB ARG A 27 -0.021 -8.392 1.850 1.00 0.00 C ATOM 399 CG ARG A 27 1.213 -7.511 2.067 1.00 0.00 C ATOM 400 CD ARG A 27 2.420 -8.329 2.543 1.00 0.00 C ATOM 401 NE ARG A 27 3.602 -7.476 2.780 1.00 0.00 N ATOM 402 CZ ARG A 27 3.919 -6.818 3.878 1.00 0.00 C ATOM 403 NH1 ARG A 27 3.199 -6.857 4.965 1.00 0.00 N ATOM 404 NH2 ARG A 27 4.996 -6.093 3.883 1.00 0.00 N ATOM 0 H ARG A 27 -0.204 -6.859 -0.155 1.00 0.00 H new ATOM 0 HA ARG A 27 -2.103 -8.320 1.401 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -0.209 -8.968 2.756 1.00 0.00 H new ATOM 0 HB3 ARG A 27 0.190 -9.107 1.055 1.00 0.00 H new ATOM 0 HG2 ARG A 27 1.464 -7.001 1.137 1.00 0.00 H new ATOM 0 HG3 ARG A 27 0.984 -6.739 2.802 1.00 0.00 H new ATOM 0 HD2 ARG A 27 2.162 -8.856 3.462 1.00 0.00 H new ATOM 0 HD3 ARG A 27 2.662 -9.087 1.798 1.00 0.00 H new ATOM 0 HE ARG A 27 4.252 -7.385 1.999 1.00 0.00 H new ATOM 0 HH11 ARG A 27 2.346 -7.416 4.992 1.00 0.00 H new ATOM 0 HH12 ARG A 27 3.489 -6.329 5.788 1.00 0.00 H new ATOM 0 HH21 ARG A 27 5.579 -6.040 3.048 1.00 0.00 H new ATOM 0 HH22 ARG A 27 5.259 -5.576 4.722 1.00 0.00 H new ATOM 418 N HIS A 28 -1.513 -5.342 2.447 1.00 0.00 N ATOM 419 CA HIS A 28 -2.077 -4.316 3.328 1.00 0.00 C ATOM 420 C HIS A 28 -3.580 -4.095 3.072 1.00 0.00 C ATOM 421 O HIS A 28 -4.319 -3.915 4.033 1.00 0.00 O ATOM 422 CB HIS A 28 -1.245 -3.031 3.198 1.00 0.00 C ATOM 423 CG HIS A 28 -1.954 -1.831 3.755 1.00 0.00 C ATOM 424 ND1 HIS A 28 -2.012 -1.466 5.077 1.00 0.00 N ATOM 425 CD2 HIS A 28 -2.757 -0.975 3.053 1.00 0.00 C ATOM 426 CE1 HIS A 28 -2.837 -0.417 5.182 1.00 0.00 C ATOM 427 NE2 HIS A 28 -3.336 -0.078 3.968 1.00 0.00 N ATOM 0 H HIS A 28 -0.938 -4.961 1.695 1.00 0.00 H new ATOM 0 HA HIS A 28 -2.017 -4.655 4.362 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -0.296 -3.162 3.717 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -1.012 -2.857 2.147 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -2.918 -0.986 1.985 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -3.073 0.089 6.106 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -3.995 0.672 3.761 1.00 0.00 H new ATOM 435 N MET A 29 -4.091 -4.186 1.836 1.00 0.00 N ATOM 436 CA MET A 29 -5.541 -4.063 1.576 1.00 0.00 C ATOM 437 C MET A 29 -6.387 -5.103 2.337 1.00 0.00 C ATOM 438 O MET A 29 -7.557 -4.852 2.628 1.00 0.00 O ATOM 439 CB MET A 29 -5.855 -4.146 0.074 1.00 0.00 C ATOM 440 CG MET A 29 -5.050 -3.185 -0.808 1.00 0.00 C ATOM 441 SD MET A 29 -4.991 -1.453 -0.272 1.00 0.00 S ATOM 442 CE MET A 29 -6.683 -0.943 -0.652 1.00 0.00 C ATOM 0 H MET A 29 -3.528 -4.344 1.000 1.00 0.00 H new ATOM 0 HA MET A 29 -5.818 -3.077 1.950 1.00 0.00 H new ATOM 0 HB2 MET A 29 -5.673 -5.166 -0.265 1.00 0.00 H new ATOM 0 HB3 MET A 29 -6.917 -3.947 -0.072 1.00 0.00 H new ATOM 0 HG2 MET A 29 -4.028 -3.557 -0.873 1.00 0.00 H new ATOM 0 HG3 MET A 29 -5.466 -3.217 -1.815 1.00 0.00 H new ATOM 0 HE1 MET A 29 -6.711 0.135 -0.812 1.00 0.00 H new ATOM 0 HE2 MET A 29 -7.023 -1.453 -1.554 1.00 0.00 H new ATOM 0 HE3 MET A 29 -7.337 -1.203 0.180 1.00 0.00 H new ATOM 452 N LEU A 30 -5.788 -6.232 2.739 1.00 0.00 N ATOM 453 CA LEU A 30 -6.412 -7.259 3.585 1.00 0.00 C ATOM 454 C LEU A 30 -6.879 -6.726 4.954 1.00 0.00 C ATOM 455 O LEU A 30 -7.832 -7.266 5.520 1.00 0.00 O ATOM 456 CB LEU A 30 -5.416 -8.413 3.811 1.00 0.00 C ATOM 457 CG LEU A 30 -4.822 -9.065 2.546 1.00 0.00 C ATOM 458 CD1 LEU A 30 -3.857 -10.184 2.943 1.00 0.00 C ATOM 459 CD2 LEU A 30 -5.883 -9.660 1.623 1.00 0.00 C ATOM 0 H LEU A 30 -4.829 -6.463 2.478 1.00 0.00 H new ATOM 0 HA LEU A 30 -7.300 -7.601 3.054 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -4.593 -8.040 4.421 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -5.917 -9.188 4.391 1.00 0.00 H new ATOM 0 HG LEU A 30 -4.310 -8.270 2.004 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -3.441 -10.641 2.045 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -3.050 -9.771 3.548 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -4.392 -10.939 3.519 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -5.400 -10.103 0.752 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -6.442 -10.428 2.158 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -6.566 -8.874 1.299 1.00 0.00 H new ATOM 471 N VAL A 31 -6.254 -5.661 5.480 1.00 0.00 N ATOM 472 CA VAL A 31 -6.661 -5.026 6.754 1.00 0.00 C ATOM 473 C VAL A 31 -7.987 -4.260 6.629 1.00 0.00 C ATOM 474 O VAL A 31 -8.696 -4.074 7.620 1.00 0.00 O ATOM 475 CB VAL A 31 -5.559 -4.126 7.361 1.00 0.00 C ATOM 476 CG1 VAL A 31 -4.166 -4.767 7.318 1.00 0.00 C ATOM 477 CG2 VAL A 31 -5.506 -2.697 6.804 1.00 0.00 C ATOM 0 H VAL A 31 -5.452 -5.212 5.038 1.00 0.00 H new ATOM 0 HA VAL A 31 -6.818 -5.850 7.449 1.00 0.00 H new ATOM 0 HB VAL A 31 -5.865 -4.035 8.403 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -3.438 -4.086 7.759 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -4.177 -5.700 7.882 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -3.891 -4.972 6.283 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -4.702 -2.146 7.292 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -5.323 -2.732 5.730 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -6.456 -2.197 6.994 1.00 0.00 H new