USER MOD reduce.3.24.130724 H: found=0, std=0, add=200, rem=0, adj=4 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 110:sc= 1.85 USER MOD Set 1.2: A 13 HIS : no HD1:sc= 0 X(o=5.1,f=5) USER MOD Set 1.3: A 15 CYS SG : rot -41:sc= 3.21 USER MOD Set 1.4: A 28 HIS : no HD1:sc= 0.0784 K(o=5.1,f=1.8) USER MOD Set 1.5: A 29 MET CE :methyl -156:sc= -0.039 (180deg=-0.039) 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= 1.33 K(o=1.3,f=-5.5!) USER MOD ----------------------------------------------------------------- ATOM 87 N LEU A 9 6.188 3.165 -4.806 1.00 0.00 N ATOM 88 CA LEU A 9 5.578 3.032 -6.134 1.00 0.00 C ATOM 89 C LEU A 9 4.068 2.738 -6.103 1.00 0.00 C ATOM 90 O LEU A 9 3.368 3.038 -7.073 1.00 0.00 O ATOM 91 CB LEU A 9 6.330 1.924 -6.888 1.00 0.00 C ATOM 92 CG LEU A 9 7.787 2.249 -7.274 1.00 0.00 C ATOM 93 CD1 LEU A 9 8.408 1.040 -7.975 1.00 0.00 C ATOM 94 CD2 LEU A 9 7.903 3.453 -8.211 1.00 0.00 C ATOM 0 HA LEU A 9 5.667 3.992 -6.642 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.329 1.025 -6.272 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.777 1.688 -7.797 1.00 0.00 H new ATOM 0 HG LEU A 9 8.309 2.491 -6.348 1.00 0.00 H new ATOM 0 HD11 LEU A 9 9.438 1.268 -8.249 1.00 0.00 H new ATOM 0 HD12 LEU A 9 8.392 0.182 -7.303 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.837 0.807 -8.874 1.00 0.00 H new ATOM 0 HD21 LEU A 9 8.952 3.631 -8.446 1.00 0.00 H new ATOM 0 HD22 LEU A 9 7.354 3.252 -9.131 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.485 4.334 -7.724 1.00 0.00 H new ATOM 106 N TYR A 10 3.565 2.167 -5.003 1.00 0.00 N ATOM 107 CA TYR A 10 2.178 1.700 -4.850 1.00 0.00 C ATOM 108 C TYR A 10 1.485 2.361 -3.658 1.00 0.00 C ATOM 109 O TYR A 10 2.119 2.620 -2.635 1.00 0.00 O ATOM 110 CB TYR A 10 2.159 0.169 -4.732 1.00 0.00 C ATOM 111 CG TYR A 10 2.777 -0.510 -5.940 1.00 0.00 C ATOM 112 CD1 TYR A 10 4.169 -0.712 -5.997 1.00 0.00 C ATOM 113 CD2 TYR A 10 1.969 -0.853 -7.041 1.00 0.00 C ATOM 114 CE1 TYR A 10 4.758 -1.231 -7.167 1.00 0.00 C ATOM 115 CE2 TYR A 10 2.554 -1.384 -8.207 1.00 0.00 C ATOM 116 CZ TYR A 10 3.953 -1.568 -8.275 1.00 0.00 C ATOM 117 OH TYR A 10 4.530 -2.077 -9.397 1.00 0.00 O ATOM 0 H TYR A 10 4.128 2.011 -4.167 1.00 0.00 H new ATOM 0 HA TYR A 10 1.616 1.992 -5.737 1.00 0.00 H new ATOM 0 HB2 TYR A 10 2.699 -0.131 -3.834 1.00 0.00 H new ATOM 0 HB3 TYR A 10 1.130 -0.171 -4.614 1.00 0.00 H new ATOM 0 HD1 TYR A 10 4.785 -0.469 -5.144 1.00 0.00 H new ATOM 0 HD2 TYR A 10 0.900 -0.709 -6.991 1.00 0.00 H new ATOM 0 HE1 TYR A 10 5.828 -1.371 -7.215 1.00 0.00 H new ATOM 0 HE2 TYR A 10 1.933 -1.651 -9.049 1.00 0.00 H new ATOM 0 HH TYR A 10 3.838 -2.258 -10.067 1.00 0.00 H new ATOM 127 N ASP A 11 0.180 2.613 -3.776 1.00 0.00 N ATOM 128 CA ASP A 11 -0.618 3.346 -2.787 1.00 0.00 C ATOM 129 C ASP A 11 -1.950 2.659 -2.445 1.00 0.00 C ATOM 130 O ASP A 11 -2.595 2.040 -3.299 1.00 0.00 O ATOM 131 CB ASP A 11 -0.839 4.793 -3.255 1.00 0.00 C ATOM 132 CG ASP A 11 -1.809 4.910 -4.447 1.00 0.00 C ATOM 133 OD1 ASP A 11 -1.404 4.607 -5.595 1.00 0.00 O ATOM 134 OD2 ASP A 11 -2.967 5.347 -4.241 1.00 0.00 O ATOM 0 H ASP A 11 -0.366 2.306 -4.581 1.00 0.00 H new ATOM 0 HA ASP A 11 -0.046 3.352 -1.859 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -1.226 5.381 -2.423 1.00 0.00 H new ATOM 0 HB3 ASP A 11 0.121 5.227 -3.534 1.00 0.00 H new ATOM 139 N CYS A 12 -2.353 2.789 -1.180 1.00 0.00 N ATOM 140 CA CYS A 12 -3.653 2.387 -0.654 1.00 0.00 C ATOM 141 C CYS A 12 -4.703 3.476 -0.931 1.00 0.00 C ATOM 142 O CYS A 12 -4.536 4.636 -0.537 1.00 0.00 O ATOM 143 CB CYS A 12 -3.487 2.110 0.845 1.00 0.00 C ATOM 144 SG CYS A 12 -5.091 1.661 1.564 1.00 0.00 S ATOM 0 H CYS A 12 -1.752 3.197 -0.463 1.00 0.00 H new ATOM 0 HA CYS A 12 -4.010 1.482 -1.146 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.770 1.303 0.999 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -3.087 2.992 1.346 1.00 0.00 H new ATOM 0 HG CYS A 12 -5.086 0.401 1.882 1.00 0.00 H new ATOM 149 N HIS A 13 -5.814 3.097 -1.568 1.00 0.00 N ATOM 150 CA HIS A 13 -6.939 4.001 -1.841 1.00 0.00 C ATOM 151 C HIS A 13 -7.958 4.094 -0.684 1.00 0.00 C ATOM 152 O HIS A 13 -8.999 4.741 -0.834 1.00 0.00 O ATOM 153 CB HIS A 13 -7.572 3.666 -3.200 1.00 0.00 C ATOM 154 CG HIS A 13 -8.300 2.346 -3.278 1.00 0.00 C ATOM 155 ND1 HIS A 13 -9.574 2.098 -2.822 1.00 0.00 N ATOM 156 CD2 HIS A 13 -7.873 1.213 -3.918 1.00 0.00 C ATOM 157 CE1 HIS A 13 -9.906 0.842 -3.165 1.00 0.00 C ATOM 158 NE2 HIS A 13 -8.897 0.259 -3.838 1.00 0.00 N ATOM 0 H HIS A 13 -5.961 2.148 -1.912 1.00 0.00 H new ATOM 0 HA HIS A 13 -6.539 5.013 -1.907 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -8.271 4.461 -3.460 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -6.787 3.672 -3.956 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -6.916 1.078 -4.400 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -10.848 0.368 -2.934 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -8.881 -0.689 -4.215 1.00 0.00 H new ATOM 166 N ILE A 14 -7.674 3.465 0.465 1.00 0.00 N ATOM 167 CA ILE A 14 -8.542 3.464 1.658 1.00 0.00 C ATOM 168 C ILE A 14 -7.991 4.381 2.763 1.00 0.00 C ATOM 169 O ILE A 14 -8.755 5.128 3.379 1.00 0.00 O ATOM 170 CB ILE A 14 -8.732 2.033 2.203 1.00 0.00 C ATOM 171 CG1 ILE A 14 -9.052 0.984 1.117 1.00 0.00 C ATOM 172 CG2 ILE A 14 -9.801 2.011 3.312 1.00 0.00 C ATOM 173 CD1 ILE A 14 -10.405 1.133 0.427 1.00 0.00 C ATOM 0 H ILE A 14 -6.816 2.930 0.597 1.00 0.00 H new ATOM 0 HA ILE A 14 -9.512 3.853 1.348 1.00 0.00 H new ATOM 0 HB ILE A 14 -7.768 1.744 2.621 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -8.272 1.026 0.357 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -9.003 -0.006 1.570 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -9.920 0.993 3.683 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -9.490 2.661 4.130 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -10.751 2.363 2.909 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -10.523 0.344 -0.316 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -11.201 1.057 1.167 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -10.458 2.105 -0.064 1.00 0.00 H new ATOM 185 N CYS A 15 -6.672 4.327 3.004 1.00 0.00 N ATOM 186 CA CYS A 15 -5.993 4.994 4.127 1.00 0.00 C ATOM 187 C CYS A 15 -4.696 5.744 3.756 1.00 0.00 C ATOM 188 O CYS A 15 -4.011 6.296 4.621 1.00 0.00 O ATOM 189 CB CYS A 15 -5.793 3.993 5.263 1.00 0.00 C ATOM 190 SG CYS A 15 -4.511 2.784 4.892 1.00 0.00 S ATOM 0 H CYS A 15 -6.031 3.804 2.407 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.650 5.797 4.461 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.530 4.529 6.175 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.732 3.475 5.457 1.00 0.00 H new ATOM 0 HG CYS A 15 -4.610 2.414 3.650 1.00 0.00 H new ATOM 195 N GLU A 16 -4.394 5.814 2.457 1.00 0.00 N ATOM 196 CA GLU A 16 -3.335 6.643 1.866 1.00 0.00 C ATOM 197 C GLU A 16 -1.883 6.232 2.206 1.00 0.00 C ATOM 198 O GLU A 16 -0.932 6.952 1.887 1.00 0.00 O ATOM 199 CB GLU A 16 -3.657 8.124 2.139 1.00 0.00 C ATOM 200 CG GLU A 16 -3.335 9.019 0.937 1.00 0.00 C ATOM 201 CD GLU A 16 -3.666 10.492 1.239 1.00 0.00 C ATOM 202 OE1 GLU A 16 -2.787 11.228 1.752 1.00 0.00 O ATOM 203 OE2 GLU A 16 -4.809 10.934 0.957 1.00 0.00 O ATOM 0 H GLU A 16 -4.901 5.272 1.757 1.00 0.00 H new ATOM 0 HA GLU A 16 -3.347 6.466 0.791 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -4.713 8.224 2.391 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -3.089 8.464 3.005 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -2.279 8.925 0.682 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -3.904 8.686 0.069 1.00 0.00 H new ATOM 210 N ARG A 17 -1.693 5.052 2.815 1.00 0.00 N ATOM 211 CA ARG A 17 -0.378 4.406 3.003 1.00 0.00 C ATOM 212 C ARG A 17 0.251 3.992 1.671 1.00 0.00 C ATOM 213 O ARG A 17 -0.450 3.809 0.673 1.00 0.00 O ATOM 214 CB ARG A 17 -0.514 3.202 3.950 1.00 0.00 C ATOM 215 CG ARG A 17 -0.160 3.604 5.385 1.00 0.00 C ATOM 216 CD ARG A 17 -0.548 2.510 6.381 1.00 0.00 C ATOM 217 NE ARG A 17 -1.987 2.591 6.699 1.00 0.00 N ATOM 218 CZ ARG A 17 -2.585 2.455 7.866 1.00 0.00 C ATOM 219 NH1 ARG A 17 -1.947 2.147 8.959 1.00 0.00 N ATOM 220 NH2 ARG A 17 -3.871 2.625 7.928 1.00 0.00 N ATOM 0 H ARG A 17 -2.463 4.506 3.200 1.00 0.00 H new ATOM 0 HA ARG A 17 0.294 5.135 3.455 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -1.533 2.818 3.915 1.00 0.00 H new ATOM 0 HB3 ARG A 17 0.142 2.396 3.620 1.00 0.00 H new ATOM 0 HG2 ARG A 17 0.910 3.801 5.456 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -0.672 4.531 5.642 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -0.316 1.530 5.964 1.00 0.00 H new ATOM 0 HD3 ARG A 17 0.039 2.615 7.293 1.00 0.00 H new ATOM 0 HE ARG A 17 -2.603 2.778 5.908 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -0.938 1.999 8.936 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -2.456 2.054 9.838 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -4.396 2.858 7.085 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -4.356 2.525 8.820 1.00 0.00 H new ATOM 234 N LYS A 18 1.577 3.835 1.659 1.00 0.00 N ATOM 235 CA LYS A 18 2.367 3.559 0.444 1.00 0.00 C ATOM 236 C LYS A 18 3.470 2.520 0.641 1.00 0.00 C ATOM 237 O LYS A 18 3.999 2.362 1.741 1.00 0.00 O ATOM 238 CB LYS A 18 2.952 4.860 -0.119 1.00 0.00 C ATOM 239 CG LYS A 18 1.885 5.819 -0.641 1.00 0.00 C ATOM 240 CD LYS A 18 2.547 6.903 -1.493 1.00 0.00 C ATOM 241 CE LYS A 18 1.460 7.863 -1.963 1.00 0.00 C ATOM 242 NZ LYS A 18 2.008 8.952 -2.814 1.00 0.00 N ATOM 0 H LYS A 18 2.146 3.896 2.503 1.00 0.00 H new ATOM 0 HA LYS A 18 1.671 3.123 -0.273 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.530 5.358 0.659 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.644 4.621 -0.927 1.00 0.00 H new ATOM 0 HG2 LYS A 18 1.150 5.274 -1.233 1.00 0.00 H new ATOM 0 HG3 LYS A 18 1.350 6.273 0.193 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.301 7.436 -0.913 1.00 0.00 H new ATOM 0 HD3 LYS A 18 3.057 6.458 -2.347 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.706 7.310 -2.523 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.960 8.297 -1.097 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 1.236 9.582 -3.112 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 2.709 9.496 -2.272 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 2.463 8.541 -3.654 1.00 0.00 H new ATOM 256 N PHE A 19 3.812 1.833 -0.452 1.00 0.00 N ATOM 257 CA PHE A 19 4.668 0.637 -0.457 1.00 0.00 C ATOM 258 C PHE A 19 5.629 0.571 -1.655 1.00 0.00 C ATOM 259 O PHE A 19 5.413 1.202 -2.695 1.00 0.00 O ATOM 260 CB PHE A 19 3.769 -0.608 -0.430 1.00 0.00 C ATOM 261 CG PHE A 19 2.781 -0.612 0.727 1.00 0.00 C ATOM 262 CD1 PHE A 19 3.161 -1.121 1.984 1.00 0.00 C ATOM 263 CD2 PHE A 19 1.515 -0.015 0.576 1.00 0.00 C ATOM 264 CE1 PHE A 19 2.282 -1.029 3.078 1.00 0.00 C ATOM 265 CE2 PHE A 19 0.640 0.088 1.672 1.00 0.00 C ATOM 266 CZ PHE A 19 1.027 -0.416 2.926 1.00 0.00 C ATOM 0 H PHE A 19 3.494 2.098 -1.384 1.00 0.00 H new ATOM 0 HA PHE A 19 5.301 0.684 0.429 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.219 -0.671 -1.369 1.00 0.00 H new ATOM 0 HB3 PHE A 19 4.395 -1.498 -0.367 1.00 0.00 H new ATOM 0 HD1 PHE A 19 4.129 -1.583 2.108 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.214 0.367 -0.388 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.573 -1.431 4.038 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.327 0.553 1.551 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.360 -0.332 3.772 1.00 0.00 H new ATOM 276 N LYS A 20 6.693 -0.230 -1.508 1.00 0.00 N ATOM 277 CA LYS A 20 7.759 -0.387 -2.512 1.00 0.00 C ATOM 278 C LYS A 20 7.370 -1.284 -3.690 1.00 0.00 C ATOM 279 O LYS A 20 7.781 -1.013 -4.818 1.00 0.00 O ATOM 280 CB LYS A 20 9.036 -0.927 -1.841 1.00 0.00 C ATOM 281 CG LYS A 20 9.642 0.064 -0.833 1.00 0.00 C ATOM 282 CD LYS A 20 10.933 -0.449 -0.177 1.00 0.00 C ATOM 283 CE LYS A 20 12.090 -0.564 -1.182 1.00 0.00 C ATOM 284 NZ LYS A 20 13.349 -0.992 -0.518 1.00 0.00 N ATOM 0 H LYS A 20 6.841 -0.798 -0.674 1.00 0.00 H new ATOM 0 HA LYS A 20 7.937 0.605 -2.928 1.00 0.00 H new ATOM 0 HB2 LYS A 20 8.806 -1.862 -1.331 1.00 0.00 H new ATOM 0 HB3 LYS A 20 9.775 -1.156 -2.608 1.00 0.00 H new ATOM 0 HG2 LYS A 20 9.850 1.006 -1.340 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.907 0.276 -0.056 1.00 0.00 H new ATOM 0 HD2 LYS A 20 11.221 0.225 0.630 1.00 0.00 H new ATOM 0 HD3 LYS A 20 10.747 -1.424 0.273 1.00 0.00 H new ATOM 0 HE2 LYS A 20 11.827 -1.280 -1.961 1.00 0.00 H new ATOM 0 HE3 LYS A 20 12.245 0.397 -1.672 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 14.109 -1.059 -1.225 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 13.613 -0.296 0.208 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 13.208 -1.921 -0.072 1.00 0.00 H new ATOM 298 N ASN A 21 6.577 -2.329 -3.443 1.00 0.00 N ATOM 299 CA ASN A 21 6.082 -3.264 -4.459 1.00 0.00 C ATOM 300 C ASN A 21 4.560 -3.444 -4.356 1.00 0.00 C ATOM 301 O ASN A 21 3.943 -3.165 -3.324 1.00 0.00 O ATOM 302 CB ASN A 21 6.833 -4.610 -4.375 1.00 0.00 C ATOM 303 CG ASN A 21 6.830 -5.188 -2.980 1.00 0.00 C ATOM 304 OD1 ASN A 21 5.878 -5.807 -2.553 1.00 0.00 O ATOM 305 ND2 ASN A 21 7.854 -4.952 -2.204 1.00 0.00 N ATOM 0 H ASN A 21 6.251 -2.556 -2.503 1.00 0.00 H new ATOM 0 HA ASN A 21 6.284 -2.839 -5.442 1.00 0.00 H new ATOM 0 HB2 ASN A 21 6.374 -5.322 -5.061 1.00 0.00 H new ATOM 0 HB3 ASN A 21 7.863 -4.469 -4.704 1.00 0.00 H new ATOM 0 HD21 ASN A 21 7.852 -5.288 -1.241 1.00 0.00 H new ATOM 0 HD22 ASN A 21 8.655 -4.432 -2.561 1.00 0.00 H new ATOM 312 N GLU A 22 3.964 -3.933 -5.445 1.00 0.00 N ATOM 313 CA GLU A 22 2.520 -4.151 -5.568 1.00 0.00 C ATOM 314 C GLU A 22 2.034 -5.162 -4.525 1.00 0.00 C ATOM 315 O GLU A 22 0.994 -4.960 -3.904 1.00 0.00 O ATOM 316 CB GLU A 22 2.210 -4.647 -6.992 1.00 0.00 C ATOM 317 CG GLU A 22 0.715 -4.569 -7.326 1.00 0.00 C ATOM 318 CD GLU A 22 0.454 -4.981 -8.789 1.00 0.00 C ATOM 319 OE1 GLU A 22 0.532 -6.191 -9.109 1.00 0.00 O ATOM 320 OE2 GLU A 22 0.165 -4.096 -9.632 1.00 0.00 O ATOM 0 H GLU A 22 4.482 -4.194 -6.284 1.00 0.00 H new ATOM 0 HA GLU A 22 1.995 -3.213 -5.388 1.00 0.00 H new ATOM 0 HB2 GLU A 22 2.772 -4.051 -7.712 1.00 0.00 H new ATOM 0 HB3 GLU A 22 2.550 -5.677 -7.097 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.154 -5.220 -6.655 1.00 0.00 H new ATOM 0 HG3 GLU A 22 0.354 -3.554 -7.160 1.00 0.00 H new ATOM 327 N LEU A 23 2.840 -6.199 -4.277 1.00 0.00 N ATOM 328 CA LEU A 23 2.598 -7.231 -3.272 1.00 0.00 C ATOM 329 C LEU A 23 2.416 -6.632 -1.870 1.00 0.00 C ATOM 330 O LEU A 23 1.402 -6.903 -1.235 1.00 0.00 O ATOM 331 CB LEU A 23 3.748 -8.256 -3.344 1.00 0.00 C ATOM 332 CG LEU A 23 3.776 -9.271 -2.182 1.00 0.00 C ATOM 333 CD1 LEU A 23 2.512 -10.133 -2.124 1.00 0.00 C ATOM 334 CD2 LEU A 23 4.980 -10.198 -2.338 1.00 0.00 C ATOM 0 H LEU A 23 3.709 -6.345 -4.791 1.00 0.00 H new ATOM 0 HA LEU A 23 1.659 -7.743 -3.483 1.00 0.00 H new ATOM 0 HB2 LEU A 23 3.673 -8.802 -4.284 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.696 -7.718 -3.363 1.00 0.00 H new ATOM 0 HG LEU A 23 3.839 -8.693 -1.260 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.584 -10.829 -1.289 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.641 -9.492 -1.988 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.410 -10.692 -3.054 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.997 -10.914 -1.516 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.906 -10.734 -3.284 1.00 0.00 H new ATOM 0 HD23 LEU A 23 5.897 -9.609 -2.325 1.00 0.00 H new ATOM 346 N ASP A 24 3.349 -5.797 -1.403 1.00 0.00 N ATOM 347 CA ASP A 24 3.339 -5.198 -0.060 1.00 0.00 C ATOM 348 C ASP A 24 2.115 -4.300 0.183 1.00 0.00 C ATOM 349 O ASP A 24 1.579 -4.271 1.294 1.00 0.00 O ATOM 350 CB ASP A 24 4.650 -4.439 0.215 1.00 0.00 C ATOM 351 CG ASP A 24 5.793 -5.339 0.723 1.00 0.00 C ATOM 352 OD1 ASP A 24 5.524 -6.306 1.476 1.00 0.00 O ATOM 353 OD2 ASP A 24 6.977 -5.032 0.446 1.00 0.00 O ATOM 0 H ASP A 24 4.153 -5.510 -1.961 1.00 0.00 H new ATOM 0 HA ASP A 24 3.263 -6.022 0.649 1.00 0.00 H new ATOM 0 HB2 ASP A 24 4.971 -3.942 -0.701 1.00 0.00 H new ATOM 0 HB3 ASP A 24 4.460 -3.658 0.951 1.00 0.00 H new ATOM 358 N ARG A 25 1.621 -3.637 -0.870 1.00 0.00 N ATOM 359 CA ARG A 25 0.373 -2.857 -0.836 1.00 0.00 C ATOM 360 C ARG A 25 -0.852 -3.764 -0.882 1.00 0.00 C ATOM 361 O ARG A 25 -1.789 -3.574 -0.112 1.00 0.00 O ATOM 362 CB ARG A 25 0.404 -1.823 -1.974 1.00 0.00 C ATOM 363 CG ARG A 25 -0.665 -0.710 -1.898 1.00 0.00 C ATOM 364 CD ARG A 25 -2.058 -1.112 -2.355 1.00 0.00 C ATOM 365 NE ARG A 25 -1.993 -1.811 -3.638 1.00 0.00 N ATOM 366 CZ ARG A 25 -2.499 -1.445 -4.798 1.00 0.00 C ATOM 367 NH1 ARG A 25 -2.983 -0.254 -5.017 1.00 0.00 N ATOM 368 NH2 ARG A 25 -2.502 -2.305 -5.771 1.00 0.00 N ATOM 0 H ARG A 25 2.080 -3.626 -1.781 1.00 0.00 H new ATOM 0 HA ARG A 25 0.296 -2.318 0.109 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.388 -1.355 -1.988 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.287 -2.349 -2.921 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.726 -0.358 -0.868 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.331 0.133 -2.503 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -2.521 -1.755 -1.607 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -2.687 -0.226 -2.448 1.00 0.00 H new ATOM 0 HE ARG A 25 -1.490 -2.698 -3.634 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -2.980 0.442 -4.272 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -3.364 -0.019 -5.933 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -2.118 -3.239 -5.627 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -2.888 -2.046 -6.679 1.00 0.00 H new ATOM 382 N ASP A 26 -0.840 -4.777 -1.740 1.00 0.00 N ATOM 383 CA ASP A 26 -1.958 -5.705 -1.922 1.00 0.00 C ATOM 384 C ASP A 26 -2.244 -6.520 -0.648 1.00 0.00 C ATOM 385 O ASP A 26 -3.407 -6.670 -0.268 1.00 0.00 O ATOM 386 CB ASP A 26 -1.678 -6.639 -3.113 1.00 0.00 C ATOM 387 CG ASP A 26 -2.039 -6.032 -4.483 1.00 0.00 C ATOM 388 OD1 ASP A 26 -2.110 -4.787 -4.630 1.00 0.00 O ATOM 389 OD2 ASP A 26 -2.288 -6.821 -5.428 1.00 0.00 O ATOM 0 H ASP A 26 -0.042 -4.983 -2.340 1.00 0.00 H new ATOM 0 HA ASP A 26 -2.850 -5.115 -2.131 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -0.621 -6.905 -3.112 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -2.240 -7.563 -2.977 1.00 0.00 H new ATOM 394 N ARG A 27 -1.202 -6.979 0.069 1.00 0.00 N ATOM 395 CA ARG A 27 -1.364 -7.649 1.375 1.00 0.00 C ATOM 396 C ARG A 27 -1.807 -6.705 2.499 1.00 0.00 C ATOM 397 O ARG A 27 -2.454 -7.151 3.444 1.00 0.00 O ATOM 398 CB ARG A 27 -0.122 -8.471 1.748 1.00 0.00 C ATOM 399 CG ARG A 27 1.122 -7.619 2.026 1.00 0.00 C ATOM 400 CD ARG A 27 2.278 -8.473 2.557 1.00 0.00 C ATOM 401 NE ARG A 27 3.446 -7.641 2.902 1.00 0.00 N ATOM 402 CZ ARG A 27 3.761 -7.122 4.073 1.00 0.00 C ATOM 403 NH1 ARG A 27 3.043 -7.294 5.149 1.00 0.00 N ATOM 404 NH2 ARG A 27 4.837 -6.402 4.159 1.00 0.00 N ATOM 0 H ARG A 27 -0.232 -6.898 -0.236 1.00 0.00 H new ATOM 0 HA ARG A 27 -2.190 -8.350 1.255 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -0.346 -9.070 2.631 1.00 0.00 H new ATOM 0 HB3 ARG A 27 0.099 -9.167 0.938 1.00 0.00 H new ATOM 0 HG2 ARG A 27 1.431 -7.114 1.111 1.00 0.00 H new ATOM 0 HG3 ARG A 27 0.878 -6.843 2.751 1.00 0.00 H new ATOM 0 HD2 ARG A 27 1.950 -9.026 3.437 1.00 0.00 H new ATOM 0 HD3 ARG A 27 2.563 -9.210 1.806 1.00 0.00 H new ATOM 0 HE ARG A 27 4.092 -7.442 2.138 1.00 0.00 H new ATOM 0 HH11 ARG A 27 2.191 -7.853 5.110 1.00 0.00 H new ATOM 0 HH12 ARG A 27 3.334 -6.869 6.029 1.00 0.00 H new ATOM 0 HH21 ARG A 27 5.416 -6.249 3.333 1.00 0.00 H new ATOM 0 HH22 ARG A 27 5.104 -5.989 5.052 1.00 0.00 H new ATOM 418 N HIS A 28 -1.527 -5.405 2.388 1.00 0.00 N ATOM 419 CA HIS A 28 -2.087 -4.384 3.274 1.00 0.00 C ATOM 420 C HIS A 28 -3.576 -4.128 2.979 1.00 0.00 C ATOM 421 O HIS A 28 -4.348 -3.959 3.916 1.00 0.00 O ATOM 422 CB HIS A 28 -1.231 -3.110 3.176 1.00 0.00 C ATOM 423 CG HIS A 28 -1.935 -1.903 3.725 1.00 0.00 C ATOM 424 ND1 HIS A 28 -2.032 -1.552 5.047 1.00 0.00 N ATOM 425 CD2 HIS A 28 -2.718 -1.041 3.010 1.00 0.00 C ATOM 426 CE1 HIS A 28 -2.862 -0.507 5.142 1.00 0.00 C ATOM 427 NE2 HIS A 28 -3.329 -0.157 3.918 1.00 0.00 N ATOM 0 H HIS A 28 -0.901 -5.029 1.676 1.00 0.00 H new ATOM 0 HA HIS A 28 -2.054 -4.739 4.304 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -0.297 -3.260 3.718 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -0.969 -2.931 2.133 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -2.845 -1.039 1.938 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -3.124 -0.011 6.065 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -3.987 0.592 3.701 1.00 0.00 H new ATOM 435 N MET A 29 -4.038 -4.166 1.722 1.00 0.00 N ATOM 436 CA MET A 29 -5.467 -3.976 1.403 1.00 0.00 C ATOM 437 C MET A 29 -6.390 -5.018 2.065 1.00 0.00 C ATOM 438 O MET A 29 -7.569 -4.740 2.287 1.00 0.00 O ATOM 439 CB MET A 29 -5.695 -3.945 -0.116 1.00 0.00 C ATOM 440 CG MET A 29 -4.851 -2.872 -0.818 1.00 0.00 C ATOM 441 SD MET A 29 -5.699 -1.908 -2.097 1.00 0.00 S ATOM 442 CE MET A 29 -6.679 -0.825 -1.024 1.00 0.00 C ATOM 0 H MET A 29 -3.446 -4.326 0.907 1.00 0.00 H new ATOM 0 HA MET A 29 -5.739 -3.009 1.826 1.00 0.00 H new ATOM 0 HB2 MET A 29 -5.456 -4.922 -0.536 1.00 0.00 H new ATOM 0 HB3 MET A 29 -6.750 -3.761 -0.318 1.00 0.00 H new ATOM 0 HG2 MET A 29 -4.473 -2.183 -0.063 1.00 0.00 H new ATOM 0 HG3 MET A 29 -3.985 -3.356 -1.270 1.00 0.00 H new ATOM 0 HE1 MET A 29 -7.553 -0.468 -1.568 1.00 0.00 H new ATOM 0 HE2 MET A 29 -7.002 -1.381 -0.144 1.00 0.00 H new ATOM 0 HE3 MET A 29 -6.072 0.026 -0.714 1.00 0.00 H new ATOM 452 N LEU A 30 -5.849 -6.177 2.469 1.00 0.00 N ATOM 453 CA LEU A 30 -6.551 -7.197 3.255 1.00 0.00 C ATOM 454 C LEU A 30 -7.068 -6.668 4.609 1.00 0.00 C ATOM 455 O LEU A 30 -8.114 -7.125 5.075 1.00 0.00 O ATOM 456 CB LEU A 30 -5.619 -8.400 3.504 1.00 0.00 C ATOM 457 CG LEU A 30 -4.977 -9.036 2.256 1.00 0.00 C ATOM 458 CD1 LEU A 30 -4.072 -10.197 2.672 1.00 0.00 C ATOM 459 CD2 LEU A 30 -6.003 -9.569 1.259 1.00 0.00 C ATOM 0 H LEU A 30 -4.887 -6.435 2.251 1.00 0.00 H new ATOM 0 HA LEU A 30 -7.420 -7.497 2.670 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -4.821 -8.081 4.175 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -6.186 -9.170 4.027 1.00 0.00 H new ATOM 0 HG LEU A 30 -4.410 -8.243 1.767 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -3.621 -10.643 1.785 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -3.287 -9.828 3.332 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -4.662 -10.949 3.196 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -5.487 -10.004 0.403 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -6.615 -10.332 1.740 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -6.641 -8.752 0.921 1.00 0.00 H new ATOM 471 N VAL A 31 -6.395 -5.683 5.227 1.00 0.00 N ATOM 472 CA VAL A 31 -6.810 -5.109 6.529 1.00 0.00 C ATOM 473 C VAL A 31 -8.119 -4.312 6.433 1.00 0.00 C ATOM 474 O VAL A 31 -8.830 -4.153 7.426 1.00 0.00 O ATOM 475 CB VAL A 31 -5.700 -4.262 7.197 1.00 0.00 C ATOM 476 CG1 VAL A 31 -4.326 -4.943 7.166 1.00 0.00 C ATOM 477 CG2 VAL A 31 -5.598 -2.816 6.693 1.00 0.00 C ATOM 0 H VAL A 31 -5.550 -5.260 4.844 1.00 0.00 H new ATOM 0 HA VAL A 31 -6.993 -5.969 7.174 1.00 0.00 H new ATOM 0 HB VAL A 31 -6.026 -4.197 8.235 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -3.590 -4.300 7.649 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -4.380 -5.895 7.695 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -4.030 -5.119 6.132 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -4.793 -2.303 7.219 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -5.389 -2.817 5.623 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -6.540 -2.299 6.878 1.00 0.00 H new