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= 1.93 USER MOD Set 1.2: A 13 HIS : no HD1:sc=-0.000114 X(o=5.2,f=5.1) USER MOD Set 1.3: A 15 CYS SG : rot -38:sc= 3.15 USER MOD Set 1.4: A 28 HIS : no HD1:sc= 0.0944 K(o=5.2,f=1.8) USER MOD Set 1.5: A 29 MET CE :methyl -168:sc= -0.0107 (180deg=-0.0107) 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= 0.362 K(o=0.36,f=-4.7!) USER MOD ----------------------------------------------------------------- ATOM 87 N LEU A 9 6.241 3.121 -4.914 1.00 0.00 N ATOM 88 CA LEU A 9 5.589 2.972 -6.220 1.00 0.00 C ATOM 89 C LEU A 9 4.069 2.731 -6.165 1.00 0.00 C ATOM 90 O LEU A 9 3.367 3.087 -7.115 1.00 0.00 O ATOM 91 CB LEU A 9 6.288 1.823 -6.969 1.00 0.00 C ATOM 92 CG LEU A 9 7.762 2.066 -7.348 1.00 0.00 C ATOM 93 CD1 LEU A 9 8.314 0.824 -8.052 1.00 0.00 C ATOM 94 CD2 LEU A 9 7.946 3.265 -8.282 1.00 0.00 C ATOM 0 HA LEU A 9 5.694 3.923 -6.741 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.235 0.927 -6.351 1.00 0.00 H new ATOM 0 HB3 LEU A 9 5.728 1.615 -7.881 1.00 0.00 H new ATOM 0 HG LEU A 9 8.297 2.275 -6.421 1.00 0.00 H new ATOM 0 HD11 LEU A 9 9.357 0.992 -8.322 1.00 0.00 H new ATOM 0 HD12 LEU A 9 8.246 -0.034 -7.383 1.00 0.00 H new ATOM 0 HD13 LEU A 9 7.733 0.628 -8.953 1.00 0.00 H new ATOM 0 HD21 LEU A 9 9.004 3.387 -8.514 1.00 0.00 H new ATOM 0 HD22 LEU A 9 7.389 3.097 -9.204 1.00 0.00 H new ATOM 0 HD23 LEU A 9 7.576 4.167 -7.794 1.00 0.00 H new ATOM 106 N TYR A 10 3.561 2.138 -5.081 1.00 0.00 N ATOM 107 CA TYR A 10 2.158 1.713 -4.936 1.00 0.00 C ATOM 108 C TYR A 10 1.477 2.386 -3.743 1.00 0.00 C ATOM 109 O TYR A 10 2.136 2.721 -2.760 1.00 0.00 O ATOM 110 CB TYR A 10 2.081 0.182 -4.833 1.00 0.00 C ATOM 111 CG TYR A 10 2.702 -0.515 -6.030 1.00 0.00 C ATOM 112 CD1 TYR A 10 4.086 -0.778 -6.054 1.00 0.00 C ATOM 113 CD2 TYR A 10 1.907 -0.828 -7.148 1.00 0.00 C ATOM 114 CE1 TYR A 10 4.678 -1.324 -7.209 1.00 0.00 C ATOM 115 CE2 TYR A 10 2.494 -1.389 -8.299 1.00 0.00 C ATOM 116 CZ TYR A 10 3.885 -1.628 -8.336 1.00 0.00 C ATOM 117 OH TYR A 10 4.467 -2.164 -9.444 1.00 0.00 O ATOM 0 H TYR A 10 4.125 1.933 -4.256 1.00 0.00 H new ATOM 0 HA TYR A 10 1.615 2.032 -5.826 1.00 0.00 H new ATOM 0 HB2 TYR A 10 2.588 -0.143 -3.924 1.00 0.00 H new ATOM 0 HB3 TYR A 10 1.038 -0.120 -4.742 1.00 0.00 H new ATOM 0 HD1 TYR A 10 4.692 -0.561 -5.187 1.00 0.00 H new ATOM 0 HD2 TYR A 10 0.844 -0.638 -7.124 1.00 0.00 H new ATOM 0 HE1 TYR A 10 5.742 -1.511 -7.232 1.00 0.00 H new ATOM 0 HE2 TYR A 10 1.880 -1.636 -9.153 1.00 0.00 H new ATOM 0 HH TYR A 10 3.785 -2.316 -10.131 1.00 0.00 H new ATOM 127 N ASP A 11 0.155 2.566 -3.808 1.00 0.00 N ATOM 128 CA ASP A 11 -0.628 3.290 -2.800 1.00 0.00 C ATOM 129 C ASP A 11 -1.950 2.596 -2.434 1.00 0.00 C ATOM 130 O ASP A 11 -2.611 1.979 -3.276 1.00 0.00 O ATOM 131 CB ASP A 11 -0.867 4.739 -3.258 1.00 0.00 C ATOM 132 CG ASP A 11 -1.846 4.855 -4.441 1.00 0.00 C ATOM 133 OD1 ASP A 11 -1.444 4.574 -5.597 1.00 0.00 O ATOM 134 OD2 ASP A 11 -3.009 5.272 -4.226 1.00 0.00 O ATOM 0 H ASP A 11 -0.412 2.207 -4.576 1.00 0.00 H new ATOM 0 HA ASP A 11 -0.037 3.294 -1.884 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -1.253 5.318 -2.419 1.00 0.00 H new ATOM 0 HB3 ASP A 11 0.087 5.184 -3.541 1.00 0.00 H new ATOM 139 N CYS A 12 -2.323 2.713 -1.159 1.00 0.00 N ATOM 140 CA CYS A 12 -3.623 2.341 -0.611 1.00 0.00 C ATOM 141 C CYS A 12 -4.636 3.474 -0.861 1.00 0.00 C ATOM 142 O CYS A 12 -4.394 4.631 -0.502 1.00 0.00 O ATOM 143 CB CYS A 12 -3.442 2.040 0.882 1.00 0.00 C ATOM 144 SG CYS A 12 -5.050 1.662 1.634 1.00 0.00 S ATOM 0 H CYS A 12 -1.695 3.088 -0.448 1.00 0.00 H new ATOM 0 HA CYS A 12 -4.017 1.450 -1.100 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -2.763 1.198 1.013 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -2.989 2.896 1.382 1.00 0.00 H new ATOM 0 HG CYS A 12 -5.100 0.400 1.940 1.00 0.00 H new ATOM 149 N HIS A 13 -5.786 3.132 -1.448 1.00 0.00 N ATOM 150 CA HIS A 13 -6.888 4.067 -1.700 1.00 0.00 C ATOM 151 C HIS A 13 -7.920 4.134 -0.552 1.00 0.00 C ATOM 152 O HIS A 13 -8.988 4.732 -0.713 1.00 0.00 O ATOM 153 CB HIS A 13 -7.512 3.783 -3.076 1.00 0.00 C ATOM 154 CG HIS A 13 -8.233 2.463 -3.202 1.00 0.00 C ATOM 155 ND1 HIS A 13 -9.509 2.193 -2.761 1.00 0.00 N ATOM 156 CD2 HIS A 13 -7.791 1.348 -3.860 1.00 0.00 C ATOM 157 CE1 HIS A 13 -9.828 0.943 -3.136 1.00 0.00 C ATOM 158 NE2 HIS A 13 -8.808 0.384 -3.814 1.00 0.00 N ATOM 0 H HIS A 13 -5.982 2.183 -1.767 1.00 0.00 H new ATOM 0 HA HIS A 13 -6.471 5.074 -1.725 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -8.213 4.584 -3.310 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -6.724 3.820 -3.828 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -6.827 1.231 -4.332 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -10.768 0.456 -2.924 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -8.781 -0.554 -4.214 1.00 0.00 H new ATOM 166 N ILE A 14 -7.618 3.514 0.598 1.00 0.00 N ATOM 167 CA ILE A 14 -8.481 3.490 1.792 1.00 0.00 C ATOM 168 C ILE A 14 -7.907 4.369 2.918 1.00 0.00 C ATOM 169 O ILE A 14 -8.662 5.084 3.583 1.00 0.00 O ATOM 170 CB ILE A 14 -8.685 2.048 2.299 1.00 0.00 C ATOM 171 CG1 ILE A 14 -9.000 1.025 1.187 1.00 0.00 C ATOM 172 CG2 ILE A 14 -9.763 2.008 3.397 1.00 0.00 C ATOM 173 CD1 ILE A 14 -10.342 1.198 0.481 1.00 0.00 C ATOM 0 H ILE A 14 -6.745 3.002 0.729 1.00 0.00 H new ATOM 0 HA ILE A 14 -9.449 3.897 1.499 1.00 0.00 H new ATOM 0 HB ILE A 14 -7.726 1.742 2.716 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -8.209 1.076 0.439 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -8.966 0.025 1.620 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -9.893 0.982 3.742 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -9.454 2.636 4.233 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -10.706 2.378 2.995 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -10.455 0.425 -0.279 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -11.149 1.113 1.208 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -10.381 2.180 0.009 1.00 0.00 H new ATOM 185 N CYS A 15 -6.583 4.309 3.127 1.00 0.00 N ATOM 186 CA CYS A 15 -5.872 4.982 4.225 1.00 0.00 C ATOM 187 C CYS A 15 -4.590 5.733 3.822 1.00 0.00 C ATOM 188 O CYS A 15 -3.814 6.168 4.680 1.00 0.00 O ATOM 189 CB CYS A 15 -5.633 3.999 5.364 1.00 0.00 C ATOM 190 SG CYS A 15 -4.397 2.760 4.959 1.00 0.00 S ATOM 0 H CYS A 15 -5.960 3.776 2.520 1.00 0.00 H new ATOM 0 HA CYS A 15 -6.531 5.782 4.564 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -5.316 4.547 6.251 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -6.571 3.503 5.614 1.00 0.00 H new ATOM 0 HG CYS A 15 -4.531 2.404 3.716 1.00 0.00 H new ATOM 195 N GLU A 16 -4.389 5.923 2.517 1.00 0.00 N ATOM 196 CA GLU A 16 -3.358 6.795 1.934 1.00 0.00 C ATOM 197 C GLU A 16 -1.889 6.385 2.209 1.00 0.00 C ATOM 198 O GLU A 16 -0.957 7.123 1.866 1.00 0.00 O ATOM 199 CB GLU A 16 -3.690 8.257 2.306 1.00 0.00 C ATOM 200 CG GLU A 16 -4.754 8.895 1.401 1.00 0.00 C ATOM 201 CD GLU A 16 -6.170 8.332 1.648 1.00 0.00 C ATOM 202 OE1 GLU A 16 -6.824 8.750 2.634 1.00 0.00 O ATOM 203 OE2 GLU A 16 -6.645 7.499 0.840 1.00 0.00 O ATOM 0 H GLU A 16 -4.958 5.459 1.809 1.00 0.00 H new ATOM 0 HA GLU A 16 -3.401 6.677 0.851 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -4.036 8.291 3.339 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -2.778 8.852 2.256 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -4.764 9.973 1.564 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -4.481 8.733 0.358 1.00 0.00 H new ATOM 210 N ARG A 17 -1.656 5.189 2.770 1.00 0.00 N ATOM 211 CA ARG A 17 -0.329 4.555 2.898 1.00 0.00 C ATOM 212 C ARG A 17 0.267 4.171 1.543 1.00 0.00 C ATOM 213 O ARG A 17 -0.455 3.984 0.562 1.00 0.00 O ATOM 214 CB ARG A 17 -0.421 3.331 3.829 1.00 0.00 C ATOM 215 CG ARG A 17 -0.031 3.706 5.263 1.00 0.00 C ATOM 216 CD ARG A 17 -0.364 2.579 6.245 1.00 0.00 C ATOM 217 NE ARG A 17 -1.788 2.636 6.631 1.00 0.00 N ATOM 218 CZ ARG A 17 -2.324 2.515 7.830 1.00 0.00 C ATOM 219 NH1 ARG A 17 -1.627 2.246 8.898 1.00 0.00 N ATOM 220 NH2 ARG A 17 -3.608 2.664 7.952 1.00 0.00 N ATOM 0 H ARG A 17 -2.405 4.617 3.159 1.00 0.00 H new ATOM 0 HA ARG A 17 0.348 5.288 3.336 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -1.436 2.934 3.816 1.00 0.00 H new ATOM 0 HB3 ARG A 17 0.235 2.541 3.464 1.00 0.00 H new ATOM 0 HG2 ARG A 17 1.036 3.925 5.306 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -0.555 4.615 5.558 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -0.143 1.614 5.789 1.00 0.00 H new ATOM 0 HD3 ARG A 17 0.263 2.664 7.132 1.00 0.00 H new ATOM 0 HE ARG A 17 -2.446 2.790 5.867 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -0.617 2.119 8.829 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -2.091 2.163 9.802 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -4.178 2.870 7.131 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -4.047 2.575 8.868 1.00 0.00 H new ATOM 234 N LYS A 18 1.597 4.038 1.498 1.00 0.00 N ATOM 235 CA LYS A 18 2.370 3.747 0.279 1.00 0.00 C ATOM 236 C LYS A 18 3.424 2.659 0.498 1.00 0.00 C ATOM 237 O LYS A 18 3.922 2.491 1.612 1.00 0.00 O ATOM 238 CB LYS A 18 3.006 5.033 -0.274 1.00 0.00 C ATOM 239 CG LYS A 18 1.971 6.086 -0.702 1.00 0.00 C ATOM 240 CD LYS A 18 2.611 7.291 -1.406 1.00 0.00 C ATOM 241 CE LYS A 18 3.469 8.130 -0.449 1.00 0.00 C ATOM 242 NZ LYS A 18 4.010 9.342 -1.118 1.00 0.00 N ATOM 0 H LYS A 18 2.183 4.132 2.327 1.00 0.00 H new ATOM 0 HA LYS A 18 1.671 3.356 -0.461 1.00 0.00 H new ATOM 0 HB2 LYS A 18 3.659 5.463 0.485 1.00 0.00 H new ATOM 0 HB3 LYS A 18 3.634 4.781 -1.129 1.00 0.00 H new ATOM 0 HG2 LYS A 18 1.243 5.624 -1.369 1.00 0.00 H new ATOM 0 HG3 LYS A 18 1.425 6.431 0.176 1.00 0.00 H new ATOM 0 HD2 LYS A 18 3.228 6.941 -2.233 1.00 0.00 H new ATOM 0 HD3 LYS A 18 1.829 7.917 -1.835 1.00 0.00 H new ATOM 0 HE2 LYS A 18 2.870 8.426 0.412 1.00 0.00 H new ATOM 0 HE3 LYS A 18 4.293 7.524 -0.072 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 4.584 9.885 -0.442 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 4.601 9.058 -1.925 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 3.223 9.932 -1.456 1.00 0.00 H new ATOM 256 N PHE A 19 3.759 1.932 -0.572 1.00 0.00 N ATOM 257 CA PHE A 19 4.573 0.715 -0.531 1.00 0.00 C ATOM 258 C PHE A 19 5.569 0.593 -1.689 1.00 0.00 C ATOM 259 O PHE A 19 5.415 1.203 -2.752 1.00 0.00 O ATOM 260 CB PHE A 19 3.636 -0.491 -0.563 1.00 0.00 C ATOM 261 CG PHE A 19 2.659 -0.526 0.595 1.00 0.00 C ATOM 262 CD1 PHE A 19 3.039 -1.135 1.800 1.00 0.00 C ATOM 263 CD2 PHE A 19 1.403 0.104 0.500 1.00 0.00 C ATOM 264 CE1 PHE A 19 2.181 -1.111 2.910 1.00 0.00 C ATOM 265 CE2 PHE A 19 0.553 0.156 1.621 1.00 0.00 C ATOM 266 CZ PHE A 19 0.947 -0.443 2.831 1.00 0.00 C ATOM 0 H PHE A 19 3.463 2.181 -1.516 1.00 0.00 H new ATOM 0 HA PHE A 19 5.163 0.758 0.384 1.00 0.00 H new ATOM 0 HB2 PHE A 19 3.078 -0.483 -1.499 1.00 0.00 H new ATOM 0 HB3 PHE A 19 4.231 -1.404 -0.554 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.998 -1.626 1.874 1.00 0.00 H new ATOM 0 HD2 PHE A 19 1.092 0.548 -0.434 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.469 -1.606 3.826 1.00 0.00 H new ATOM 0 HE2 PHE A 19 -0.402 0.656 1.552 1.00 0.00 H new ATOM 0 HZ PHE A 19 0.303 -0.390 3.697 1.00 0.00 H new ATOM 276 N LYS A 20 6.588 -0.246 -1.475 1.00 0.00 N ATOM 277 CA LYS A 20 7.704 -0.454 -2.404 1.00 0.00 C ATOM 278 C LYS A 20 7.345 -1.343 -3.595 1.00 0.00 C ATOM 279 O LYS A 20 7.709 -1.025 -4.726 1.00 0.00 O ATOM 280 CB LYS A 20 8.885 -1.024 -1.601 1.00 0.00 C ATOM 281 CG LYS A 20 10.202 -0.922 -2.380 1.00 0.00 C ATOM 282 CD LYS A 20 11.395 -1.345 -1.515 1.00 0.00 C ATOM 283 CE LYS A 20 12.698 -1.093 -2.280 1.00 0.00 C ATOM 284 NZ LYS A 20 13.887 -1.509 -1.493 1.00 0.00 N ATOM 0 H LYS A 20 6.661 -0.813 -0.630 1.00 0.00 H new ATOM 0 HA LYS A 20 7.973 0.504 -2.849 1.00 0.00 H new ATOM 0 HB2 LYS A 20 8.977 -0.486 -0.658 1.00 0.00 H new ATOM 0 HB3 LYS A 20 8.688 -2.067 -1.355 1.00 0.00 H new ATOM 0 HG2 LYS A 20 10.152 -1.553 -3.268 1.00 0.00 H new ATOM 0 HG3 LYS A 20 10.345 0.102 -2.725 1.00 0.00 H new ATOM 0 HD2 LYS A 20 11.396 -0.785 -0.580 1.00 0.00 H new ATOM 0 HD3 LYS A 20 11.312 -2.400 -1.254 1.00 0.00 H new ATOM 0 HE2 LYS A 20 12.677 -1.638 -3.224 1.00 0.00 H new ATOM 0 HE3 LYS A 20 12.777 -0.034 -2.526 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 14.750 -1.323 -2.043 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 13.921 -0.971 -0.604 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 13.824 -2.525 -1.280 1.00 0.00 H new ATOM 298 N ASN A 21 6.607 -2.424 -3.342 1.00 0.00 N ATOM 299 CA ASN A 21 6.071 -3.328 -4.365 1.00 0.00 C ATOM 300 C ASN A 21 4.548 -3.483 -4.252 1.00 0.00 C ATOM 301 O ASN A 21 3.943 -3.209 -3.212 1.00 0.00 O ATOM 302 CB ASN A 21 6.807 -4.684 -4.347 1.00 0.00 C ATOM 303 CG ASN A 21 6.863 -5.327 -2.978 1.00 0.00 C ATOM 304 OD1 ASN A 21 5.898 -5.895 -2.506 1.00 0.00 O ATOM 305 ND2 ASN A 21 7.977 -5.239 -2.292 1.00 0.00 N ATOM 0 H ASN A 21 6.357 -2.705 -2.394 1.00 0.00 H new ATOM 0 HA ASN A 21 6.257 -2.876 -5.339 1.00 0.00 H new ATOM 0 HB2 ASN A 21 6.312 -5.365 -5.039 1.00 0.00 H new ATOM 0 HB3 ASN A 21 7.824 -4.541 -4.713 1.00 0.00 H new ATOM 0 HD21 ASN A 21 8.035 -5.648 -1.359 1.00 0.00 H new ATOM 0 HD22 ASN A 21 8.785 -4.762 -2.691 1.00 0.00 H new ATOM 312 N GLU A 22 3.938 -3.939 -5.345 1.00 0.00 N ATOM 313 CA GLU A 22 2.491 -4.135 -5.475 1.00 0.00 C ATOM 314 C GLU A 22 1.993 -5.165 -4.456 1.00 0.00 C ATOM 315 O GLU A 22 0.955 -4.966 -3.829 1.00 0.00 O ATOM 316 CB GLU A 22 2.176 -4.600 -6.908 1.00 0.00 C ATOM 317 CG GLU A 22 0.687 -4.476 -7.252 1.00 0.00 C ATOM 318 CD GLU A 22 0.420 -4.879 -8.717 1.00 0.00 C ATOM 319 OE1 GLU A 22 0.522 -6.085 -9.050 1.00 0.00 O ATOM 320 OE2 GLU A 22 0.097 -3.996 -9.549 1.00 0.00 O ATOM 0 H GLU A 22 4.450 -4.190 -6.191 1.00 0.00 H new ATOM 0 HA GLU A 22 1.979 -3.194 -5.276 1.00 0.00 H new ATOM 0 HB2 GLU A 22 2.759 -4.009 -7.615 1.00 0.00 H new ATOM 0 HB3 GLU A 22 2.488 -5.638 -7.026 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.103 -5.110 -6.585 1.00 0.00 H new ATOM 0 HG3 GLU A 22 0.357 -3.450 -7.088 1.00 0.00 H new ATOM 327 N LEU A 23 2.787 -6.219 -4.237 1.00 0.00 N ATOM 328 CA LEU A 23 2.542 -7.261 -3.244 1.00 0.00 C ATOM 329 C LEU A 23 2.379 -6.673 -1.832 1.00 0.00 C ATOM 330 O LEU A 23 1.383 -6.968 -1.180 1.00 0.00 O ATOM 331 CB LEU A 23 3.681 -8.298 -3.340 1.00 0.00 C ATOM 332 CG LEU A 23 3.707 -9.331 -2.194 1.00 0.00 C ATOM 333 CD1 LEU A 23 2.435 -10.180 -2.136 1.00 0.00 C ATOM 334 CD2 LEU A 23 4.898 -10.269 -2.375 1.00 0.00 C ATOM 0 H LEU A 23 3.646 -6.372 -4.766 1.00 0.00 H new ATOM 0 HA LEU A 23 1.597 -7.762 -3.452 1.00 0.00 H new ATOM 0 HB2 LEU A 23 3.593 -8.829 -4.288 1.00 0.00 H new ATOM 0 HB3 LEU A 23 4.635 -7.770 -3.358 1.00 0.00 H new ATOM 0 HG LEU A 23 3.784 -8.767 -1.264 1.00 0.00 H new ATOM 0 HD11 LEU A 23 2.508 -10.889 -1.311 1.00 0.00 H new ATOM 0 HD12 LEU A 23 1.572 -9.532 -1.982 1.00 0.00 H new ATOM 0 HD13 LEU A 23 2.318 -10.724 -3.073 1.00 0.00 H new ATOM 0 HD21 LEU A 23 4.914 -10.997 -1.564 1.00 0.00 H new ATOM 0 HD22 LEU A 23 4.810 -10.789 -3.329 1.00 0.00 H new ATOM 0 HD23 LEU A 23 5.822 -9.691 -2.361 1.00 0.00 H new ATOM 346 N ASP A 24 3.303 -5.820 -1.372 1.00 0.00 N ATOM 347 CA ASP A 24 3.291 -5.268 -0.009 1.00 0.00 C ATOM 348 C ASP A 24 2.053 -4.391 0.261 1.00 0.00 C ATOM 349 O ASP A 24 1.493 -4.413 1.359 1.00 0.00 O ATOM 350 CB ASP A 24 4.595 -4.503 0.283 1.00 0.00 C ATOM 351 CG ASP A 24 4.925 -4.378 1.781 1.00 0.00 C ATOM 352 OD1 ASP A 24 4.467 -5.221 2.589 1.00 0.00 O ATOM 353 OD2 ASP A 24 5.717 -3.478 2.142 1.00 0.00 O ATOM 0 H ASP A 24 4.085 -5.491 -1.938 1.00 0.00 H new ATOM 0 HA ASP A 24 3.228 -6.112 0.678 1.00 0.00 H new ATOM 0 HB2 ASP A 24 5.420 -5.007 -0.220 1.00 0.00 H new ATOM 0 HB3 ASP A 24 4.522 -3.504 -0.147 1.00 0.00 H new ATOM 358 N ARG A 25 1.575 -3.685 -0.773 1.00 0.00 N ATOM 359 CA ARG A 25 0.320 -2.909 -0.743 1.00 0.00 C ATOM 360 C ARG A 25 -0.903 -3.820 -0.797 1.00 0.00 C ATOM 361 O ARG A 25 -1.847 -3.633 -0.034 1.00 0.00 O ATOM 362 CB ARG A 25 0.339 -1.877 -1.885 1.00 0.00 C ATOM 363 CG ARG A 25 -0.742 -0.777 -1.823 1.00 0.00 C ATOM 364 CD ARG A 25 -2.129 -1.181 -2.300 1.00 0.00 C ATOM 365 NE ARG A 25 -2.045 -1.876 -3.582 1.00 0.00 N ATOM 366 CZ ARG A 25 -2.533 -1.510 -4.751 1.00 0.00 C ATOM 367 NH1 ARG A 25 -3.008 -0.317 -4.980 1.00 0.00 N ATOM 368 NH2 ARG A 25 -2.531 -2.372 -5.720 1.00 0.00 N ATOM 0 H ARG A 25 2.056 -3.634 -1.671 1.00 0.00 H new ATOM 0 HA ARG A 25 0.247 -2.372 0.203 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.317 -1.397 -1.897 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.233 -2.409 -2.830 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.820 -0.429 -0.793 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -0.406 0.070 -2.421 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -2.601 -1.827 -1.560 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -2.758 -0.296 -2.399 1.00 0.00 H new ATOM 0 HE ARG A 25 -1.542 -2.763 -3.572 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -3.013 0.381 -4.237 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -3.375 -0.082 -5.902 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -2.157 -3.309 -5.568 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -2.903 -2.113 -6.634 1.00 0.00 H new ATOM 382 N ASP A 26 -0.883 -4.828 -1.659 1.00 0.00 N ATOM 383 CA ASP A 26 -1.995 -5.763 -1.842 1.00 0.00 C ATOM 384 C ASP A 26 -2.277 -6.582 -0.569 1.00 0.00 C ATOM 385 O ASP A 26 -3.439 -6.722 -0.182 1.00 0.00 O ATOM 386 CB ASP A 26 -1.711 -6.693 -3.031 1.00 0.00 C ATOM 387 CG ASP A 26 -2.071 -6.087 -4.404 1.00 0.00 C ATOM 388 OD1 ASP A 26 -2.159 -4.843 -4.548 1.00 0.00 O ATOM 389 OD2 ASP A 26 -2.299 -6.878 -5.353 1.00 0.00 O ATOM 0 H ASP A 26 -0.084 -5.025 -2.261 1.00 0.00 H new ATOM 0 HA ASP A 26 -2.890 -5.177 -2.051 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -0.653 -6.956 -3.028 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -2.270 -7.619 -2.896 1.00 0.00 H new ATOM 394 N ARG A 27 -1.234 -7.059 0.136 1.00 0.00 N ATOM 395 CA ARG A 27 -1.397 -7.738 1.438 1.00 0.00 C ATOM 396 C ARG A 27 -1.843 -6.802 2.569 1.00 0.00 C ATOM 397 O ARG A 27 -2.467 -7.256 3.524 1.00 0.00 O ATOM 398 CB ARG A 27 -0.160 -8.568 1.812 1.00 0.00 C ATOM 399 CG ARG A 27 1.098 -7.738 2.097 1.00 0.00 C ATOM 400 CD ARG A 27 2.190 -8.614 2.721 1.00 0.00 C ATOM 401 NE ARG A 27 3.394 -7.836 3.059 1.00 0.00 N ATOM 402 CZ ARG A 27 4.469 -8.267 3.689 1.00 0.00 C ATOM 403 NH1 ARG A 27 4.605 -9.499 4.097 1.00 0.00 N ATOM 404 NH2 ARG A 27 5.436 -7.433 3.916 1.00 0.00 N ATOM 0 H ARG A 27 -0.265 -6.987 -0.175 1.00 0.00 H new ATOM 0 HA ARG A 27 -2.223 -8.437 1.307 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -0.392 -9.167 2.692 1.00 0.00 H new ATOM 0 HB3 ARG A 27 0.055 -9.264 1.001 1.00 0.00 H new ATOM 0 HG2 ARG A 27 1.465 -7.294 1.172 1.00 0.00 H new ATOM 0 HG3 ARG A 27 0.854 -6.916 2.770 1.00 0.00 H new ATOM 0 HD2 ARG A 27 1.802 -9.091 3.621 1.00 0.00 H new ATOM 0 HD3 ARG A 27 2.456 -9.411 2.027 1.00 0.00 H new ATOM 0 HE ARG A 27 3.396 -6.856 2.775 1.00 0.00 H new ATOM 0 HH11 ARG A 27 3.860 -10.176 3.932 1.00 0.00 H new ATOM 0 HH12 ARG A 27 5.456 -9.785 4.580 1.00 0.00 H new ATOM 0 HH21 ARG A 27 5.356 -6.464 3.609 1.00 0.00 H new ATOM 0 HH22 ARG A 27 6.276 -7.746 4.402 1.00 0.00 H new ATOM 418 N HIS A 28 -1.590 -5.500 2.444 1.00 0.00 N ATOM 419 CA HIS A 28 -2.146 -4.477 3.331 1.00 0.00 C ATOM 420 C HIS A 28 -3.635 -4.211 3.046 1.00 0.00 C ATOM 421 O HIS A 28 -4.398 -4.036 3.990 1.00 0.00 O ATOM 422 CB HIS A 28 -1.275 -3.215 3.237 1.00 0.00 C ATOM 423 CG HIS A 28 -1.961 -1.994 3.776 1.00 0.00 C ATOM 424 ND1 HIS A 28 -2.011 -1.605 5.091 1.00 0.00 N ATOM 425 CD2 HIS A 28 -2.738 -1.129 3.058 1.00 0.00 C ATOM 426 CE1 HIS A 28 -2.807 -0.531 5.176 1.00 0.00 C ATOM 427 NE2 HIS A 28 -3.297 -0.203 3.956 1.00 0.00 N ATOM 0 H HIS A 28 -0.986 -5.120 1.715 1.00 0.00 H new ATOM 0 HA HIS A 28 -2.121 -4.834 4.361 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -0.348 -3.377 3.786 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -1.003 -3.043 2.196 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -2.895 -1.153 1.990 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -3.028 -0.000 6.090 1.00 0.00 H new ATOM 0 HE2 HIS A 28 -3.939 0.558 3.735 1.00 0.00 H new ATOM 435 N MET A 29 -4.115 -4.251 1.795 1.00 0.00 N ATOM 436 CA MET A 29 -5.548 -4.053 1.489 1.00 0.00 C ATOM 437 C MET A 29 -6.470 -5.096 2.155 1.00 0.00 C ATOM 438 O MET A 29 -7.652 -4.827 2.387 1.00 0.00 O ATOM 439 CB MET A 29 -5.787 -4.014 -0.028 1.00 0.00 C ATOM 440 CG MET A 29 -4.923 -2.963 -0.740 1.00 0.00 C ATOM 441 SD MET A 29 -5.755 -1.997 -2.028 1.00 0.00 S ATOM 442 CE MET A 29 -6.728 -0.892 -0.970 1.00 0.00 C ATOM 0 H MET A 29 -3.534 -4.419 0.974 1.00 0.00 H new ATOM 0 HA MET A 29 -5.814 -3.087 1.919 1.00 0.00 H new ATOM 0 HB2 MET A 29 -5.576 -4.997 -0.450 1.00 0.00 H new ATOM 0 HB3 MET A 29 -6.839 -3.803 -0.220 1.00 0.00 H new ATOM 0 HG2 MET A 29 -4.532 -2.274 0.009 1.00 0.00 H new ATOM 0 HG3 MET A 29 -4.066 -3.467 -1.187 1.00 0.00 H new ATOM 0 HE1 MET A 29 -7.466 -0.365 -1.575 1.00 0.00 H new ATOM 0 HE2 MET A 29 -7.237 -1.477 -0.204 1.00 0.00 H new ATOM 0 HE3 MET A 29 -6.066 -0.168 -0.494 1.00 0.00 H new ATOM 452 N LEU A 30 -5.923 -6.250 2.555 1.00 0.00 N ATOM 453 CA LEU A 30 -6.616 -7.269 3.352 1.00 0.00 C ATOM 454 C LEU A 30 -7.119 -6.729 4.707 1.00 0.00 C ATOM 455 O LEU A 30 -8.171 -7.167 5.175 1.00 0.00 O ATOM 456 CB LEU A 30 -5.675 -8.468 3.592 1.00 0.00 C ATOM 457 CG LEU A 30 -5.021 -9.086 2.341 1.00 0.00 C ATOM 458 CD1 LEU A 30 -4.110 -10.244 2.748 1.00 0.00 C ATOM 459 CD2 LEU A 30 -6.035 -9.618 1.332 1.00 0.00 C ATOM 0 H LEU A 30 -4.963 -6.507 2.328 1.00 0.00 H new ATOM 0 HA LEU A 30 -7.493 -7.579 2.783 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -4.883 -8.150 4.270 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -6.239 -9.248 4.104 1.00 0.00 H new ATOM 0 HG LEU A 30 -4.459 -8.282 1.866 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -3.651 -10.676 1.859 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -3.331 -9.877 3.416 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -4.697 -11.006 3.260 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -5.509 -10.039 0.475 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -6.643 -10.391 1.801 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -6.678 -8.803 0.998 1.00 0.00 H new ATOM 471 N VAL A 31 -6.433 -5.748 5.318 1.00 0.00 N ATOM 472 CA VAL A 31 -6.836 -5.155 6.615 1.00 0.00 C ATOM 473 C VAL A 31 -8.124 -4.326 6.512 1.00 0.00 C ATOM 474 O VAL A 31 -8.840 -4.158 7.500 1.00 0.00 O ATOM 475 CB VAL A 31 -5.711 -4.324 7.281 1.00 0.00 C ATOM 476 CG1 VAL A 31 -4.347 -5.019 7.240 1.00 0.00 C ATOM 477 CG2 VAL A 31 -5.589 -2.877 6.782 1.00 0.00 C ATOM 0 H VAL A 31 -5.582 -5.340 4.930 1.00 0.00 H new ATOM 0 HA VAL A 31 -7.037 -6.009 7.262 1.00 0.00 H new ATOM 0 HB VAL A 31 -6.035 -4.260 8.320 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -3.602 -4.386 7.722 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -4.408 -5.972 7.765 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -4.059 -5.194 6.203 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -4.775 -2.378 7.308 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -5.384 -2.877 5.712 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -6.522 -2.347 6.972 1.00 0.00 H new