USER MOD reduce.3.24.130724 H: found=0, std=0, add=184, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 181 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 159:sc= -1.65! USER MOD Set 1.2: A 14 ASN : amide:sc= -2.94! C(o=-5!,f=-5.9!) USER MOD Set 1.3: A 15 CYS SG : rot -40:sc= -0.577 USER MOD Set 1.4: A 27 HIS : no HE2:sc= 0.0372 X(o=-5,f=-5.3) USER MOD Set 1.5: A 31 CYS SG : rot 98:sc= 0.084 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 HIS :FLIP no HD1:sc= -0.183 F(o=-0.8,f=-0.18) USER MOD Single : A 20 SER OG : rot -23:sc= 0.437 USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=-0.45) USER MOD Single : A 29 GLN : amide:sc= -0.361 X(o=-0.36,f=-0.29) USER MOD ----------------------------------------------------------------- ATOM 120 N TYR A 9 -10.089 -1.763 1.497 1.00 0.00 N ATOM 121 CA TYR A 9 -8.715 -2.092 1.800 1.00 0.00 C ATOM 122 C TYR A 9 -8.334 -3.288 0.978 1.00 0.00 C ATOM 123 O TYR A 9 -9.192 -4.125 0.658 1.00 0.00 O ATOM 124 CB TYR A 9 -8.504 -2.443 3.279 1.00 0.00 C ATOM 125 CG TYR A 9 -9.014 -1.429 4.269 1.00 0.00 C ATOM 126 CD1 TYR A 9 -8.235 -0.349 4.643 1.00 0.00 C ATOM 127 CD2 TYR A 9 -10.265 -1.568 4.848 1.00 0.00 C ATOM 128 CE1 TYR A 9 -8.691 0.570 5.560 1.00 0.00 C ATOM 129 CE2 TYR A 9 -10.727 -0.652 5.763 1.00 0.00 C ATOM 130 CZ TYR A 9 -9.935 0.413 6.117 1.00 0.00 C ATOM 131 OH TYR A 9 -10.394 1.329 7.036 1.00 0.00 O ATOM 0 HA TYR A 9 -8.103 -1.219 1.574 1.00 0.00 H new ATOM 0 HB2 TYR A 9 -8.991 -3.397 3.480 1.00 0.00 H new ATOM 0 HB3 TYR A 9 -7.437 -2.587 3.451 1.00 0.00 H new ATOM 0 HD1 TYR A 9 -7.254 -0.225 4.209 1.00 0.00 H new ATOM 0 HD2 TYR A 9 -10.886 -2.409 4.576 1.00 0.00 H new ATOM 0 HE1 TYR A 9 -8.073 1.410 5.840 1.00 0.00 H new ATOM 0 HE2 TYR A 9 -11.707 -0.769 6.201 1.00 0.00 H new ATOM 0 HH TYR A 9 -11.292 1.073 7.332 1.00 0.00 H new ATOM 141 N ILE A 10 -7.103 -3.374 0.633 1.00 0.00 N ATOM 142 CA ILE A 10 -6.573 -4.460 -0.086 1.00 0.00 C ATOM 143 C ILE A 10 -5.215 -4.747 0.534 1.00 0.00 C ATOM 144 O ILE A 10 -4.634 -3.856 1.176 1.00 0.00 O ATOM 145 CB ILE A 10 -6.448 -4.119 -1.613 1.00 0.00 C ATOM 146 CG1 ILE A 10 -6.120 -5.361 -2.423 1.00 0.00 C ATOM 147 CG2 ILE A 10 -5.411 -3.029 -1.872 1.00 0.00 C ATOM 148 CD1 ILE A 10 -7.158 -6.430 -2.260 1.00 0.00 C ATOM 0 H ILE A 10 -6.412 -2.657 0.856 1.00 0.00 H new ATOM 0 HA ILE A 10 -7.223 -5.333 -0.027 1.00 0.00 H new ATOM 0 HB ILE A 10 -7.417 -3.737 -1.934 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -6.037 -5.095 -3.477 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -5.149 -5.749 -2.114 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -5.357 -2.825 -2.941 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -5.698 -2.120 -1.343 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -4.436 -3.363 -1.517 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -6.882 -7.299 -2.857 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -7.223 -6.717 -1.210 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -8.125 -6.053 -2.594 1.00 0.00 H new ATOM 160 N HIS A 11 -4.720 -5.944 0.420 1.00 0.00 N ATOM 161 CA HIS A 11 -3.444 -6.201 1.009 1.00 0.00 C ATOM 162 C HIS A 11 -2.342 -5.677 0.106 1.00 0.00 C ATOM 163 O HIS A 11 -2.333 -5.927 -1.103 1.00 0.00 O ATOM 164 CB HIS A 11 -3.214 -7.695 1.384 1.00 0.00 C ATOM 165 CG HIS A 11 -2.711 -8.606 0.279 1.00 0.00 C ATOM 166 ND1 HIS A 11 -3.290 -9.038 -0.861 1.00 0.00 N flip ATOM 167 CD2 HIS A 11 -1.460 -9.183 0.306 1.00 0.00 C flip ATOM 168 CE1 HIS A 11 -2.386 -9.850 -1.487 1.00 0.00 C flip ATOM 169 NE2 HIS A 11 -1.293 -9.918 -0.760 1.00 0.00 N flip ATOM 0 H HIS A 11 -5.162 -6.730 -0.057 1.00 0.00 H new ATOM 0 HA HIS A 11 -3.420 -5.664 1.957 1.00 0.00 H new ATOM 0 HB2 HIS A 11 -2.501 -7.733 2.207 1.00 0.00 H new ATOM 0 HB3 HIS A 11 -4.154 -8.101 1.758 1.00 0.00 H new ATOM 0 HD2 HIS A 11 -0.729 -9.048 1.090 1.00 0.00 H new ATOM 0 HE1 HIS A 11 -2.544 -10.355 -2.428 1.00 0.00 H new ATOM 0 HE2 HIS A 11 -0.456 -10.454 -0.990 1.00 0.00 H new ATOM 178 N CYS A 12 -1.478 -4.914 0.673 1.00 0.00 N ATOM 179 CA CYS A 12 -0.325 -4.454 0.011 1.00 0.00 C ATOM 180 C CYS A 12 0.579 -5.631 -0.120 1.00 0.00 C ATOM 181 O CYS A 12 0.831 -6.329 0.837 1.00 0.00 O ATOM 182 CB CYS A 12 0.358 -3.366 0.826 1.00 0.00 C ATOM 183 SG CYS A 12 1.906 -2.726 0.097 1.00 0.00 S ATOM 0 H CYS A 12 -1.561 -4.587 1.636 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.575 -4.029 -0.961 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -0.337 -2.537 0.955 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.575 -3.757 1.820 1.00 0.00 H new ATOM 0 HG CYS A 12 2.168 -1.554 0.595 1.00 0.00 H new ATOM 188 N GLU A 13 1.049 -5.840 -1.273 1.00 0.00 N ATOM 189 CA GLU A 13 1.874 -6.986 -1.583 1.00 0.00 C ATOM 190 C GLU A 13 3.326 -6.621 -1.405 1.00 0.00 C ATOM 191 O GLU A 13 4.223 -7.441 -1.580 1.00 0.00 O ATOM 192 CB GLU A 13 1.582 -7.417 -3.008 1.00 0.00 C ATOM 193 CG GLU A 13 0.130 -7.806 -3.203 1.00 0.00 C ATOM 194 CD GLU A 13 -0.257 -7.917 -4.640 1.00 0.00 C ATOM 195 OE1 GLU A 13 -0.079 -8.999 -5.238 1.00 0.00 O ATOM 196 OE2 GLU A 13 -0.764 -6.926 -5.194 1.00 0.00 O ATOM 0 H GLU A 13 0.884 -5.222 -2.067 1.00 0.00 H new ATOM 0 HA GLU A 13 1.653 -7.816 -0.912 1.00 0.00 H new ATOM 0 HB2 GLU A 13 1.833 -6.605 -3.690 1.00 0.00 H new ATOM 0 HB3 GLU A 13 2.221 -8.261 -3.268 1.00 0.00 H new ATOM 0 HG2 GLU A 13 -0.054 -8.760 -2.708 1.00 0.00 H new ATOM 0 HG3 GLU A 13 -0.507 -7.067 -2.717 1.00 0.00 H new ATOM 203 N ASN A 14 3.528 -5.391 -1.023 1.00 0.00 N ATOM 204 CA ASN A 14 4.834 -4.837 -0.830 1.00 0.00 C ATOM 205 C ASN A 14 5.271 -4.970 0.637 1.00 0.00 C ATOM 206 O ASN A 14 6.296 -5.578 0.921 1.00 0.00 O ATOM 207 CB ASN A 14 4.858 -3.393 -1.362 1.00 0.00 C ATOM 208 CG ASN A 14 4.726 -3.347 -2.877 1.00 0.00 C ATOM 209 OD1 ASN A 14 3.607 -3.321 -3.420 1.00 0.00 O ATOM 210 ND2 ASN A 14 5.836 -3.331 -3.574 1.00 0.00 N ATOM 0 H ASN A 14 2.771 -4.734 -0.834 1.00 0.00 H new ATOM 0 HA ASN A 14 5.573 -5.398 -1.402 1.00 0.00 H new ATOM 0 HB2 ASN A 14 4.045 -2.825 -0.909 1.00 0.00 H new ATOM 0 HB3 ASN A 14 5.789 -2.911 -1.063 1.00 0.00 H new ATOM 0 HD21 ASN A 14 5.798 -3.296 -4.593 1.00 0.00 H new ATOM 0 HD22 ASN A 14 6.738 -3.353 -3.098 1.00 0.00 H new ATOM 217 N CYS A 15 4.491 -4.427 1.575 1.00 0.00 N ATOM 218 CA CYS A 15 4.796 -4.633 3.006 1.00 0.00 C ATOM 219 C CYS A 15 3.956 -5.759 3.601 1.00 0.00 C ATOM 220 O CYS A 15 4.263 -6.271 4.673 1.00 0.00 O ATOM 221 CB CYS A 15 4.629 -3.342 3.840 1.00 0.00 C ATOM 222 SG CYS A 15 3.016 -2.525 3.690 1.00 0.00 S ATOM 0 H CYS A 15 3.666 -3.857 1.386 1.00 0.00 H new ATOM 0 HA CYS A 15 5.846 -4.920 3.053 1.00 0.00 H new ATOM 0 HB2 CYS A 15 4.800 -3.582 4.889 1.00 0.00 H new ATOM 0 HB3 CYS A 15 5.405 -2.635 3.545 1.00 0.00 H new ATOM 0 HG CYS A 15 2.624 -2.563 2.451 1.00 0.00 H new ATOM 227 N GLY A 16 2.916 -6.166 2.882 1.00 0.00 N ATOM 228 CA GLY A 16 2.020 -7.195 3.380 1.00 0.00 C ATOM 229 C GLY A 16 1.012 -6.631 4.345 1.00 0.00 C ATOM 230 O GLY A 16 0.692 -7.243 5.372 1.00 0.00 O ATOM 0 H GLY A 16 2.676 -5.801 1.960 1.00 0.00 H new ATOM 0 HA2 GLY A 16 1.501 -7.663 2.543 1.00 0.00 H new ATOM 0 HA3 GLY A 16 2.599 -7.976 3.873 1.00 0.00 H new ATOM 234 N ARG A 17 0.545 -5.448 4.056 1.00 0.00 N ATOM 235 CA ARG A 17 -0.364 -4.775 4.948 1.00 0.00 C ATOM 236 C ARG A 17 -1.701 -4.434 4.290 1.00 0.00 C ATOM 237 O ARG A 17 -1.730 -4.051 3.138 1.00 0.00 O ATOM 238 CB ARG A 17 0.315 -3.562 5.540 1.00 0.00 C ATOM 239 CG ARG A 17 -0.556 -2.801 6.493 1.00 0.00 C ATOM 240 CD ARG A 17 0.180 -1.659 7.087 1.00 0.00 C ATOM 241 NE ARG A 17 1.321 -2.102 7.883 1.00 0.00 N ATOM 242 CZ ARG A 17 1.650 -1.622 9.076 1.00 0.00 C ATOM 243 NH1 ARG A 17 0.919 -0.664 9.643 1.00 0.00 N ATOM 244 NH2 ARG A 17 2.698 -2.108 9.704 1.00 0.00 N ATOM 0 H ARG A 17 0.778 -4.928 3.210 1.00 0.00 H new ATOM 0 HA ARG A 17 -0.617 -5.461 5.756 1.00 0.00 H new ATOM 0 HB2 ARG A 17 1.220 -3.878 6.059 1.00 0.00 H new ATOM 0 HB3 ARG A 17 0.626 -2.898 4.733 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -1.441 -2.436 5.971 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -0.904 -3.466 7.284 1.00 0.00 H new ATOM 0 HD2 ARG A 17 0.526 -0.998 6.293 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -0.496 -1.078 7.714 1.00 0.00 H new ATOM 0 HE ARG A 17 1.911 -2.837 7.492 1.00 0.00 H new ATOM 0 HH11 ARG A 17 0.100 -0.294 9.160 1.00 0.00 H new ATOM 0 HH12 ARG A 17 1.178 -0.300 10.560 1.00 0.00 H new ATOM 0 HH21 ARG A 17 3.252 -2.849 9.274 1.00 0.00 H new ATOM 0 HH22 ARG A 17 2.957 -1.744 10.621 1.00 0.00 H new ATOM 258 N ASP A 18 -2.785 -4.579 5.030 1.00 0.00 N ATOM 259 CA ASP A 18 -4.134 -4.240 4.581 1.00 0.00 C ATOM 260 C ASP A 18 -4.262 -2.742 4.607 1.00 0.00 C ATOM 261 O ASP A 18 -4.303 -2.113 5.682 1.00 0.00 O ATOM 262 CB ASP A 18 -5.122 -4.825 5.548 1.00 0.00 C ATOM 263 CG ASP A 18 -6.579 -4.597 5.217 1.00 0.00 C ATOM 264 OD1 ASP A 18 -7.144 -5.338 4.360 1.00 0.00 O ATOM 265 OD2 ASP A 18 -7.211 -3.736 5.856 1.00 0.00 O ATOM 0 H ASP A 18 -2.757 -4.944 5.982 1.00 0.00 H new ATOM 0 HA ASP A 18 -4.320 -4.627 3.579 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -4.947 -5.899 5.612 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -4.924 -4.410 6.536 1.00 0.00 H new ATOM 270 N VAL A 19 -4.213 -2.177 3.465 1.00 0.00 N ATOM 271 CA VAL A 19 -4.232 -0.741 3.302 1.00 0.00 C ATOM 272 C VAL A 19 -5.305 -0.363 2.295 1.00 0.00 C ATOM 273 O VAL A 19 -5.675 -1.179 1.451 1.00 0.00 O ATOM 274 CB VAL A 19 -2.823 -0.245 2.838 1.00 0.00 C ATOM 275 CG1 VAL A 19 -2.740 1.280 2.748 1.00 0.00 C ATOM 276 CG2 VAL A 19 -1.765 -0.777 3.784 1.00 0.00 C ATOM 0 H VAL A 19 -4.157 -2.692 2.586 1.00 0.00 H new ATOM 0 HA VAL A 19 -4.465 -0.261 4.252 1.00 0.00 H new ATOM 0 HB VAL A 19 -2.650 -0.628 1.832 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -1.742 1.571 2.422 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -3.476 1.643 2.031 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -2.943 1.714 3.727 1.00 0.00 H new ATOM 0 HG21 VAL A 19 -0.782 -0.432 3.462 1.00 0.00 H new ATOM 0 HG22 VAL A 19 -1.964 -0.415 4.793 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -1.787 -1.867 3.779 1.00 0.00 H new ATOM 286 N SER A 20 -5.819 0.838 2.414 1.00 0.00 N ATOM 287 CA SER A 20 -6.850 1.348 1.563 1.00 0.00 C ATOM 288 C SER A 20 -6.427 1.289 0.086 1.00 0.00 C ATOM 289 O SER A 20 -5.399 1.845 -0.302 1.00 0.00 O ATOM 290 CB SER A 20 -7.156 2.765 2.005 1.00 0.00 C ATOM 291 OG SER A 20 -7.432 2.788 3.405 1.00 0.00 O ATOM 0 H SER A 20 -5.518 1.501 3.128 1.00 0.00 H new ATOM 0 HA SER A 20 -7.748 0.737 1.647 1.00 0.00 H new ATOM 0 HB2 SER A 20 -6.311 3.416 1.781 1.00 0.00 H new ATOM 0 HB3 SER A 20 -8.011 3.152 1.450 1.00 0.00 H new ATOM 0 HG SER A 20 -7.716 1.897 3.697 1.00 0.00 H new ATOM 297 N ALA A 21 -7.247 0.620 -0.707 1.00 0.00 N ATOM 298 CA ALA A 21 -7.003 0.354 -2.120 1.00 0.00 C ATOM 299 C ALA A 21 -6.805 1.632 -2.921 1.00 0.00 C ATOM 300 O ALA A 21 -5.967 1.692 -3.806 1.00 0.00 O ATOM 301 CB ALA A 21 -8.159 -0.453 -2.689 1.00 0.00 C ATOM 0 H ALA A 21 -8.131 0.233 -0.377 1.00 0.00 H new ATOM 0 HA ALA A 21 -6.078 -0.217 -2.199 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -7.978 -0.653 -3.745 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -8.244 -1.397 -2.151 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -9.085 0.111 -2.580 1.00 0.00 H new ATOM 307 N ASN A 22 -7.536 2.659 -2.566 1.00 0.00 N ATOM 308 CA ASN A 22 -7.466 3.946 -3.278 1.00 0.00 C ATOM 309 C ASN A 22 -6.190 4.697 -2.909 1.00 0.00 C ATOM 310 O ASN A 22 -5.711 5.550 -3.647 1.00 0.00 O ATOM 311 CB ASN A 22 -8.683 4.808 -2.927 1.00 0.00 C ATOM 312 CG ASN A 22 -8.750 6.120 -3.693 1.00 0.00 C ATOM 313 OD1 ASN A 22 -8.296 6.218 -4.821 1.00 0.00 O ATOM 314 ND2 ASN A 22 -9.316 7.127 -3.086 1.00 0.00 N ATOM 0 H ASN A 22 -8.194 2.645 -1.787 1.00 0.00 H new ATOM 0 HA ASN A 22 -7.460 3.743 -4.349 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -9.590 4.237 -3.125 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -8.668 5.023 -1.858 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -9.389 8.030 -3.555 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -9.686 7.011 -2.142 1.00 0.00 H new ATOM 321 N ARG A 23 -5.610 4.322 -1.805 1.00 0.00 N ATOM 322 CA ARG A 23 -4.458 5.002 -1.260 1.00 0.00 C ATOM 323 C ARG A 23 -3.198 4.188 -1.441 1.00 0.00 C ATOM 324 O ARG A 23 -2.122 4.606 -1.044 1.00 0.00 O ATOM 325 CB ARG A 23 -4.726 5.269 0.211 1.00 0.00 C ATOM 326 CG ARG A 23 -5.817 6.300 0.397 1.00 0.00 C ATOM 327 CD ARG A 23 -6.304 6.387 1.815 1.00 0.00 C ATOM 328 NE ARG A 23 -5.287 6.804 2.779 1.00 0.00 N ATOM 329 CZ ARG A 23 -5.529 6.943 4.093 1.00 0.00 C ATOM 330 NH1 ARG A 23 -6.724 6.627 4.582 1.00 0.00 N ATOM 331 NH2 ARG A 23 -4.583 7.386 4.917 1.00 0.00 N ATOM 0 H ARG A 23 -5.923 3.527 -1.248 1.00 0.00 H new ATOM 0 HA ARG A 23 -4.300 5.941 -1.791 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -5.014 4.340 0.704 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -3.811 5.615 0.692 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -5.444 7.276 0.086 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -6.655 6.056 -0.255 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -7.137 7.089 1.858 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -6.692 5.413 2.113 1.00 0.00 H new ATOM 0 HE ARG A 23 -4.346 6.999 2.437 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -7.454 6.280 3.960 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -6.911 6.731 5.579 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -3.661 7.625 4.553 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -4.780 7.487 5.913 1.00 0.00 H new ATOM 345 N LEU A 24 -3.329 3.056 -2.115 1.00 0.00 N ATOM 346 CA LEU A 24 -2.238 2.098 -2.249 1.00 0.00 C ATOM 347 C LEU A 24 -1.092 2.678 -3.090 1.00 0.00 C ATOM 348 O LEU A 24 0.061 2.418 -2.818 1.00 0.00 O ATOM 349 CB LEU A 24 -2.755 0.791 -2.860 1.00 0.00 C ATOM 350 CG LEU A 24 -2.220 -0.541 -2.268 1.00 0.00 C ATOM 351 CD1 LEU A 24 -0.701 -0.666 -2.346 1.00 0.00 C ATOM 352 CD2 LEU A 24 -2.700 -0.739 -0.841 1.00 0.00 C ATOM 0 H LEU A 24 -4.190 2.774 -2.584 1.00 0.00 H new ATOM 0 HA LEU A 24 -1.844 1.886 -1.255 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.841 0.786 -2.771 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -2.522 0.803 -3.925 1.00 0.00 H new ATOM 0 HG LEU A 24 -2.631 -1.335 -2.892 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.392 -1.619 -1.916 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -0.385 -0.619 -3.388 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -0.240 0.150 -1.790 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -2.310 -1.680 -0.453 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.346 0.084 -0.221 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -3.790 -0.764 -0.824 1.00 0.00 H new ATOM 364 N ALA A 25 -1.430 3.468 -4.086 1.00 0.00 N ATOM 365 CA ALA A 25 -0.432 4.128 -4.949 1.00 0.00 C ATOM 366 C ALA A 25 0.503 5.052 -4.142 1.00 0.00 C ATOM 367 O ALA A 25 1.745 4.879 -4.158 1.00 0.00 O ATOM 368 CB ALA A 25 -1.116 4.908 -6.060 1.00 0.00 C ATOM 0 H ALA A 25 -2.397 3.680 -4.333 1.00 0.00 H new ATOM 0 HA ALA A 25 0.181 3.344 -5.394 1.00 0.00 H new ATOM 0 HB1 ALA A 25 -0.363 5.387 -6.685 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -1.713 4.228 -6.668 1.00 0.00 H new ATOM 0 HB3 ALA A 25 -1.764 5.669 -5.625 1.00 0.00 H new ATOM 374 N ALA A 26 -0.087 6.001 -3.411 1.00 0.00 N ATOM 375 CA ALA A 26 0.679 6.952 -2.591 1.00 0.00 C ATOM 376 C ALA A 26 1.410 6.188 -1.505 1.00 0.00 C ATOM 377 O ALA A 26 2.601 6.445 -1.192 1.00 0.00 O ATOM 378 CB ALA A 26 -0.254 7.989 -1.977 1.00 0.00 C ATOM 0 H ALA A 26 -1.097 6.134 -3.368 1.00 0.00 H new ATOM 0 HA ALA A 26 1.403 7.475 -3.216 1.00 0.00 H new ATOM 0 HB1 ALA A 26 0.325 8.687 -1.372 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -0.765 8.534 -2.771 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -0.990 7.489 -1.348 1.00 0.00 H new ATOM 384 N HIS A 27 0.707 5.201 -0.983 1.00 0.00 N ATOM 385 CA HIS A 27 1.235 4.308 0.002 1.00 0.00 C ATOM 386 C HIS A 27 2.461 3.629 -0.542 1.00 0.00 C ATOM 387 O HIS A 27 3.431 3.527 0.140 1.00 0.00 O ATOM 388 CB HIS A 27 0.188 3.255 0.443 1.00 0.00 C ATOM 389 CG HIS A 27 0.772 2.136 1.244 1.00 0.00 C ATOM 390 ND1 HIS A 27 1.077 2.217 2.578 1.00 0.00 N ATOM 391 CD2 HIS A 27 1.234 0.966 0.828 1.00 0.00 C ATOM 392 CE1 HIS A 27 1.720 1.138 2.940 1.00 0.00 C ATOM 393 NE2 HIS A 27 1.842 0.356 1.869 1.00 0.00 N ATOM 0 H HIS A 27 -0.260 5.003 -1.242 1.00 0.00 H new ATOM 0 HA HIS A 27 1.499 4.892 0.884 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -0.586 3.748 1.031 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -0.298 2.844 -0.442 1.00 0.00 H new ATOM 0 HD1 HIS A 27 0.840 2.996 3.192 1.00 0.00 H new ATOM 0 HD2 HIS A 27 1.141 0.568 -0.172 1.00 0.00 H new ATOM 0 HE1 HIS A 27 2.087 0.919 3.932 1.00 0.00 H new ATOM 401 N LEU A 28 2.397 3.170 -1.773 1.00 0.00 N ATOM 402 CA LEU A 28 3.508 2.489 -2.389 1.00 0.00 C ATOM 403 C LEU A 28 4.667 3.389 -2.538 1.00 0.00 C ATOM 404 O LEU A 28 5.788 2.959 -2.374 1.00 0.00 O ATOM 405 CB LEU A 28 3.151 1.872 -3.722 1.00 0.00 C ATOM 406 CG LEU A 28 3.402 0.372 -3.827 1.00 0.00 C ATOM 407 CD1 LEU A 28 4.896 0.069 -3.777 1.00 0.00 C ATOM 408 CD2 LEU A 28 2.674 -0.348 -2.703 1.00 0.00 C ATOM 0 H LEU A 28 1.575 3.259 -2.371 1.00 0.00 H new ATOM 0 HA LEU A 28 3.775 1.673 -1.717 1.00 0.00 H new ATOM 0 HB2 LEU A 28 2.097 2.063 -3.923 1.00 0.00 H new ATOM 0 HB3 LEU A 28 3.721 2.376 -4.503 1.00 0.00 H new ATOM 0 HG LEU A 28 3.020 0.017 -4.784 1.00 0.00 H new ATOM 0 HD11 LEU A 28 5.052 -1.007 -3.853 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.396 0.568 -4.607 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.309 0.429 -2.835 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.855 -1.420 -2.780 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.040 0.013 -1.742 1.00 0.00 H new ATOM 0 HD23 LEU A 28 1.604 -0.154 -2.780 1.00 0.00 H new ATOM 420 N GLN A 29 4.415 4.643 -2.820 1.00 0.00 N ATOM 421 CA GLN A 29 5.519 5.581 -2.890 1.00 0.00 C ATOM 422 C GLN A 29 6.222 5.685 -1.524 1.00 0.00 C ATOM 423 O GLN A 29 7.462 5.648 -1.443 1.00 0.00 O ATOM 424 CB GLN A 29 5.088 6.943 -3.425 1.00 0.00 C ATOM 425 CG GLN A 29 4.660 6.921 -4.894 1.00 0.00 C ATOM 426 CD GLN A 29 5.741 6.345 -5.810 1.00 0.00 C ATOM 427 OE1 GLN A 29 6.620 7.060 -6.279 1.00 0.00 O ATOM 428 NE2 GLN A 29 5.651 5.079 -6.123 1.00 0.00 N ATOM 0 H GLN A 29 3.490 5.033 -3.000 1.00 0.00 H new ATOM 0 HA GLN A 29 6.241 5.195 -3.609 1.00 0.00 H new ATOM 0 HB2 GLN A 29 4.261 7.315 -2.821 1.00 0.00 H new ATOM 0 HB3 GLN A 29 5.912 7.647 -3.306 1.00 0.00 H new ATOM 0 HG2 GLN A 29 3.750 6.330 -4.995 1.00 0.00 H new ATOM 0 HG3 GLN A 29 4.419 7.935 -5.214 1.00 0.00 H new ATOM 0 HE21 GLN A 29 4.911 4.505 -5.719 1.00 0.00 H new ATOM 0 HE22 GLN A 29 6.321 4.665 -6.771 1.00 0.00 H new ATOM 437 N ARG A 30 5.427 5.689 -0.459 1.00 0.00 N ATOM 438 CA ARG A 30 5.953 5.741 0.901 1.00 0.00 C ATOM 439 C ARG A 30 6.589 4.392 1.264 1.00 0.00 C ATOM 440 O ARG A 30 7.678 4.340 1.817 1.00 0.00 O ATOM 441 CB ARG A 30 4.815 6.075 1.873 1.00 0.00 C ATOM 442 CG ARG A 30 5.257 6.390 3.295 1.00 0.00 C ATOM 443 CD ARG A 30 6.196 7.592 3.337 1.00 0.00 C ATOM 444 NE ARG A 30 5.603 8.776 2.708 1.00 0.00 N ATOM 445 CZ ARG A 30 6.178 9.982 2.626 1.00 0.00 C ATOM 446 NH1 ARG A 30 7.391 10.182 3.120 1.00 0.00 N ATOM 447 NH2 ARG A 30 5.538 10.981 2.031 1.00 0.00 N ATOM 0 H ARG A 30 4.409 5.657 -0.512 1.00 0.00 H new ATOM 0 HA ARG A 30 6.718 6.515 0.970 1.00 0.00 H new ATOM 0 HB2 ARG A 30 4.262 6.929 1.482 1.00 0.00 H new ATOM 0 HB3 ARG A 30 4.123 5.234 1.901 1.00 0.00 H new ATOM 0 HG2 ARG A 30 4.382 6.589 3.913 1.00 0.00 H new ATOM 0 HG3 ARG A 30 5.758 5.521 3.722 1.00 0.00 H new ATOM 0 HD2 ARG A 30 6.447 7.820 4.373 1.00 0.00 H new ATOM 0 HD3 ARG A 30 7.128 7.341 2.831 1.00 0.00 H new ATOM 0 HE ARG A 30 4.675 8.672 2.299 1.00 0.00 H new ATOM 0 HH11 ARG A 30 7.893 9.414 3.566 1.00 0.00 H new ATOM 0 HH12 ARG A 30 7.823 11.104 3.054 1.00 0.00 H new ATOM 0 HH21 ARG A 30 4.609 10.829 1.637 1.00 0.00 H new ATOM 0 HH22 ARG A 30 5.975 11.901 1.968 1.00 0.00 H new ATOM 461 N CYS A 31 5.906 3.334 0.896 1.00 0.00 N ATOM 462 CA CYS A 31 6.287 1.945 1.153 1.00 0.00 C ATOM 463 C CYS A 31 7.655 1.655 0.507 1.00 0.00 C ATOM 464 O CYS A 31 8.571 1.106 1.141 1.00 0.00 O ATOM 465 CB CYS A 31 5.178 1.018 0.553 1.00 0.00 C ATOM 466 SG CYS A 31 5.154 -0.765 1.029 1.00 0.00 S ATOM 0 H CYS A 31 5.027 3.410 0.385 1.00 0.00 H new ATOM 0 HA CYS A 31 6.376 1.760 2.224 1.00 0.00 H new ATOM 0 HB2 CYS A 31 4.211 1.444 0.821 1.00 0.00 H new ATOM 0 HB3 CYS A 31 5.258 1.068 -0.533 1.00 0.00 H new ATOM 0 HG CYS A 31 4.286 -0.949 1.979 1.00 0.00 H new ATOM 471 N LEU A 32 7.802 2.093 -0.734 1.00 0.00 N ATOM 472 CA LEU A 32 9.000 1.858 -1.508 1.00 0.00 C ATOM 473 C LEU A 32 10.137 2.778 -1.008 1.00 0.00 C ATOM 474 O LEU A 32 11.290 2.347 -0.910 1.00 0.00 O ATOM 475 CB LEU A 32 8.688 2.106 -3.008 1.00 0.00 C ATOM 476 CG LEU A 32 9.419 1.229 -4.051 1.00 0.00 C ATOM 477 CD1 LEU A 32 10.927 1.432 -4.026 1.00 0.00 C ATOM 478 CD2 LEU A 32 9.063 -0.245 -3.852 1.00 0.00 C ATOM 0 H LEU A 32 7.087 2.624 -1.231 1.00 0.00 H new ATOM 0 HA LEU A 32 9.331 0.826 -1.387 1.00 0.00 H new ATOM 0 HB2 LEU A 32 7.616 1.975 -3.153 1.00 0.00 H new ATOM 0 HB3 LEU A 32 8.915 3.149 -3.229 1.00 0.00 H new ATOM 0 HG LEU A 32 9.076 1.545 -5.036 1.00 0.00 H new ATOM 0 HD11 LEU A 32 11.393 0.793 -4.777 1.00 0.00 H new ATOM 0 HD12 LEU A 32 11.157 2.475 -4.243 1.00 0.00 H new ATOM 0 HD13 LEU A 32 11.313 1.173 -3.040 1.00 0.00 H new ATOM 0 HD21 LEU A 32 9.586 -0.849 -4.594 1.00 0.00 H new ATOM 0 HD22 LEU A 32 9.362 -0.560 -2.852 1.00 0.00 H new ATOM 0 HD23 LEU A 32 7.987 -0.378 -3.968 1.00 0.00 H new