USER MOD reduce.3.24.130724 H: found=0, std=0, add=202, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 199 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 15 CYS SG : rot 88:sc= -2.3 USER MOD Set 1.2: A 24 CYS SG : rot 180:sc= -0.0819 USER MOD Set 1.3: A 30 CYS SG : rot 36:sc= -0.0103 USER MOD Set 1.4: A 34 HIS : no HE2:sc= -27.3! C(o=-30!,f=-35!) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.0488 USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 TYR OH : rot 116:sc= 0.825 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -2.94! C(o=-2.9!,f=-11!) USER MOD ----------------------------------------------------------------- ATOM 113 N LYS A 11 65.467 -6.514 -5.704 1.00 0.00 N ATOM 114 CA LYS A 11 66.621 -5.643 -5.635 1.00 0.00 C ATOM 115 C LYS A 11 67.648 -6.133 -4.619 1.00 0.00 C ATOM 116 O LYS A 11 67.540 -7.233 -4.075 1.00 0.00 O ATOM 117 CB LYS A 11 66.181 -4.216 -5.305 1.00 0.00 C ATOM 118 CG LYS A 11 64.859 -3.833 -5.952 1.00 0.00 C ATOM 119 CD LYS A 11 64.737 -2.327 -6.134 1.00 0.00 C ATOM 120 CE LYS A 11 64.990 -1.915 -7.575 1.00 0.00 C ATOM 121 NZ LYS A 11 65.635 -0.573 -7.664 1.00 0.00 N ATOM 0 HA LYS A 11 67.103 -5.655 -6.612 1.00 0.00 H new ATOM 0 HB2 LYS A 11 66.093 -4.110 -4.224 1.00 0.00 H new ATOM 0 HB3 LYS A 11 66.953 -3.520 -5.632 1.00 0.00 H new ATOM 0 HG2 LYS A 11 64.772 -4.325 -6.921 1.00 0.00 H new ATOM 0 HG3 LYS A 11 64.035 -4.193 -5.336 1.00 0.00 H new ATOM 0 HD2 LYS A 11 63.741 -2.003 -5.832 1.00 0.00 H new ATOM 0 HD3 LYS A 11 65.448 -1.822 -5.480 1.00 0.00 H new ATOM 0 HE2 LYS A 11 65.626 -2.656 -8.058 1.00 0.00 H new ATOM 0 HE3 LYS A 11 64.046 -1.901 -8.120 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 65.791 -0.328 -8.663 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 65.017 0.139 -7.225 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 66.548 -0.593 -7.166 1.00 0.00 H new ATOM 135 N THR A 12 68.657 -5.304 -4.404 1.00 0.00 N ATOM 136 CA THR A 12 69.753 -5.611 -3.494 1.00 0.00 C ATOM 137 C THR A 12 69.725 -4.749 -2.236 1.00 0.00 C ATOM 138 O THR A 12 70.325 -5.100 -1.219 1.00 0.00 O ATOM 139 CB THR A 12 71.066 -5.372 -4.227 1.00 0.00 C ATOM 140 OG1 THR A 12 70.875 -4.499 -5.327 1.00 0.00 O ATOM 141 CG2 THR A 12 71.690 -6.636 -4.752 1.00 0.00 C ATOM 0 H THR A 12 68.741 -4.394 -4.857 1.00 0.00 H new ATOM 0 HA THR A 12 69.651 -6.650 -3.181 1.00 0.00 H new ATOM 0 HB THR A 12 71.735 -4.934 -3.487 1.00 0.00 H new ATOM 0 HG1 THR A 12 71.730 -4.357 -5.784 1.00 0.00 H new ATOM 0 HG21 THR A 12 72.622 -6.396 -5.263 1.00 0.00 H new ATOM 0 HG22 THR A 12 71.895 -7.312 -3.922 1.00 0.00 H new ATOM 0 HG23 THR A 12 71.006 -7.116 -5.451 1.00 0.00 H new ATOM 149 N GLU A 13 69.070 -3.602 -2.322 1.00 0.00 N ATOM 150 CA GLU A 13 69.027 -2.671 -1.208 1.00 0.00 C ATOM 151 C GLU A 13 68.018 -3.050 -0.128 1.00 0.00 C ATOM 152 O GLU A 13 67.359 -4.079 -0.205 1.00 0.00 O ATOM 153 CB GLU A 13 68.759 -1.261 -1.714 1.00 0.00 C ATOM 154 CG GLU A 13 69.962 -0.350 -1.590 1.00 0.00 C ATOM 155 CD GLU A 13 70.117 0.582 -2.775 1.00 0.00 C ATOM 156 OE1 GLU A 13 69.494 1.663 -2.764 1.00 0.00 O ATOM 157 OE2 GLU A 13 70.860 0.227 -3.713 1.00 0.00 O ATOM 0 H GLU A 13 68.562 -3.295 -3.151 1.00 0.00 H new ATOM 0 HA GLU A 13 70.007 -2.716 -0.733 1.00 0.00 H new ATOM 0 HB2 GLU A 13 68.452 -1.308 -2.759 1.00 0.00 H new ATOM 0 HB3 GLU A 13 67.926 -0.833 -1.156 1.00 0.00 H new ATOM 0 HG2 GLU A 13 69.872 0.241 -0.678 1.00 0.00 H new ATOM 0 HG3 GLU A 13 70.862 -0.956 -1.490 1.00 0.00 H new ATOM 164 N LEU A 14 67.934 -2.202 0.899 1.00 0.00 N ATOM 165 CA LEU A 14 67.044 -2.429 2.029 1.00 0.00 C ATOM 166 C LEU A 14 66.897 -1.165 2.875 1.00 0.00 C ATOM 167 O LEU A 14 67.810 -0.345 2.951 1.00 0.00 O ATOM 168 CB LEU A 14 67.559 -3.574 2.917 1.00 0.00 C ATOM 169 CG LEU A 14 69.085 -3.684 3.106 1.00 0.00 C ATOM 170 CD1 LEU A 14 69.707 -4.571 2.037 1.00 0.00 C ATOM 171 CD2 LEU A 14 69.742 -2.312 3.126 1.00 0.00 C ATOM 0 H LEU A 14 68.480 -1.343 0.967 1.00 0.00 H new ATOM 0 HA LEU A 14 66.070 -2.702 1.622 1.00 0.00 H new ATOM 0 HB2 LEU A 14 67.103 -3.470 3.901 1.00 0.00 H new ATOM 0 HB3 LEU A 14 67.201 -4.514 2.498 1.00 0.00 H new ATOM 0 HG LEU A 14 69.263 -4.150 4.075 1.00 0.00 H new ATOM 0 HD11 LEU A 14 70.784 -4.631 2.195 1.00 0.00 H new ATOM 0 HD12 LEU A 14 69.276 -5.570 2.097 1.00 0.00 H new ATOM 0 HD13 LEU A 14 69.508 -4.148 1.052 1.00 0.00 H new ATOM 0 HD21 LEU A 14 70.818 -2.426 3.261 1.00 0.00 H new ATOM 0 HD22 LEU A 14 69.546 -1.801 2.183 1.00 0.00 H new ATOM 0 HD23 LEU A 14 69.333 -1.725 3.948 1.00 0.00 H new ATOM 183 N CYS A 15 65.741 -1.018 3.509 1.00 0.00 N ATOM 184 CA CYS A 15 65.464 0.135 4.352 1.00 0.00 C ATOM 185 C CYS A 15 66.360 0.090 5.597 1.00 0.00 C ATOM 186 O CYS A 15 65.909 -0.278 6.682 1.00 0.00 O ATOM 187 CB CYS A 15 63.959 0.134 4.733 1.00 0.00 C ATOM 188 SG CYS A 15 63.278 1.711 5.387 1.00 0.00 S ATOM 0 H CYS A 15 64.975 -1.689 3.454 1.00 0.00 H new ATOM 0 HA CYS A 15 65.683 1.058 3.816 1.00 0.00 H new ATOM 0 HB2 CYS A 15 63.384 -0.146 3.851 1.00 0.00 H new ATOM 0 HB3 CYS A 15 63.796 -0.643 5.479 1.00 0.00 H new ATOM 0 HG CYS A 15 62.868 2.450 4.399 1.00 0.00 H new ATOM 193 N ARG A 16 67.640 0.464 5.432 1.00 0.00 N ATOM 194 CA ARG A 16 68.598 0.444 6.527 1.00 0.00 C ATOM 195 C ARG A 16 68.258 1.482 7.603 1.00 0.00 C ATOM 196 O ARG A 16 67.459 1.218 8.501 1.00 0.00 O ATOM 197 CB ARG A 16 70.019 0.667 5.985 1.00 0.00 C ATOM 198 CG ARG A 16 70.829 -0.610 5.890 1.00 0.00 C ATOM 199 CD ARG A 16 70.982 -1.264 7.253 1.00 0.00 C ATOM 200 NE ARG A 16 70.314 -2.560 7.311 1.00 0.00 N ATOM 201 CZ ARG A 16 70.141 -3.255 8.434 1.00 0.00 C ATOM 202 NH1 ARG A 16 70.588 -2.781 9.591 1.00 0.00 N ATOM 203 NH2 ARG A 16 69.522 -4.425 8.398 1.00 0.00 N ATOM 0 H ARG A 16 68.027 0.783 4.544 1.00 0.00 H new ATOM 0 HA ARG A 16 68.546 -0.537 7.000 1.00 0.00 H new ATOM 0 HB2 ARG A 16 69.957 1.124 4.998 1.00 0.00 H new ATOM 0 HB3 ARG A 16 70.541 1.373 6.631 1.00 0.00 H new ATOM 0 HG2 ARG A 16 70.342 -1.303 5.204 1.00 0.00 H new ATOM 0 HG3 ARG A 16 71.813 -0.390 5.476 1.00 0.00 H new ATOM 0 HD2 ARG A 16 72.041 -1.391 7.478 1.00 0.00 H new ATOM 0 HD3 ARG A 16 70.569 -0.608 8.019 1.00 0.00 H new ATOM 0 HE ARG A 16 69.959 -2.957 6.441 1.00 0.00 H new ATOM 0 HH11 ARG A 16 71.066 -1.881 9.623 1.00 0.00 H new ATOM 0 HH12 ARG A 16 70.453 -3.317 10.448 1.00 0.00 H new ATOM 0 HH21 ARG A 16 69.178 -4.793 7.511 1.00 0.00 H new ATOM 0 HH22 ARG A 16 69.389 -4.958 9.257 1.00 0.00 H new ATOM 217 N THR A 17 68.880 2.655 7.510 1.00 0.00 N ATOM 218 CA THR A 17 68.653 3.730 8.462 1.00 0.00 C ATOM 219 C THR A 17 67.369 4.470 8.117 1.00 0.00 C ATOM 220 O THR A 17 66.737 5.102 8.963 1.00 0.00 O ATOM 221 CB THR A 17 69.842 4.697 8.464 1.00 0.00 C ATOM 222 OG1 THR A 17 69.753 5.599 9.553 1.00 0.00 O ATOM 223 CG2 THR A 17 69.965 5.519 7.198 1.00 0.00 C ATOM 0 H THR A 17 69.551 2.883 6.776 1.00 0.00 H new ATOM 0 HA THR A 17 68.553 3.302 9.459 1.00 0.00 H new ATOM 0 HB THR A 17 70.722 4.059 8.544 1.00 0.00 H new ATOM 0 HG1 THR A 17 70.522 6.207 9.538 1.00 0.00 H new ATOM 0 HG21 THR A 17 70.829 6.179 7.275 1.00 0.00 H new ATOM 0 HG22 THR A 17 70.091 4.854 6.343 1.00 0.00 H new ATOM 0 HG23 THR A 17 69.063 6.116 7.063 1.00 0.00 H new ATOM 231 N TYR A 18 66.997 4.355 6.856 1.00 0.00 N ATOM 232 CA TYR A 18 65.815 4.968 6.305 1.00 0.00 C ATOM 233 C TYR A 18 64.584 4.710 7.181 1.00 0.00 C ATOM 234 O TYR A 18 63.793 5.616 7.443 1.00 0.00 O ATOM 235 CB TYR A 18 65.622 4.364 4.921 1.00 0.00 C ATOM 236 CG TYR A 18 66.565 4.906 3.860 1.00 0.00 C ATOM 237 CD1 TYR A 18 67.921 5.052 4.100 1.00 0.00 C ATOM 238 CD2 TYR A 18 66.086 5.305 2.631 1.00 0.00 C ATOM 239 CE1 TYR A 18 68.772 5.570 3.144 1.00 0.00 C ATOM 240 CE2 TYR A 18 66.922 5.834 1.669 1.00 0.00 C ATOM 241 CZ TYR A 18 68.265 5.964 1.930 1.00 0.00 C ATOM 242 OH TYR A 18 69.105 6.489 0.975 1.00 0.00 O ATOM 0 H TYR A 18 67.528 3.816 6.172 1.00 0.00 H new ATOM 0 HA TYR A 18 65.935 6.050 6.256 1.00 0.00 H new ATOM 0 HB2 TYR A 18 65.753 3.284 4.988 1.00 0.00 H new ATOM 0 HB3 TYR A 18 64.595 4.541 4.601 1.00 0.00 H new ATOM 0 HD1 TYR A 18 68.322 4.754 5.057 1.00 0.00 H new ATOM 0 HD2 TYR A 18 65.033 5.201 2.416 1.00 0.00 H new ATOM 0 HE1 TYR A 18 69.828 5.665 3.349 1.00 0.00 H new ATOM 0 HE2 TYR A 18 66.523 6.145 0.715 1.00 0.00 H new ATOM 0 HH TYR A 18 69.130 5.893 0.198 1.00 0.00 H new ATOM 252 N SER A 19 64.434 3.459 7.617 1.00 0.00 N ATOM 253 CA SER A 19 63.308 3.037 8.451 1.00 0.00 C ATOM 254 C SER A 19 63.096 3.934 9.673 1.00 0.00 C ATOM 255 O SER A 19 62.066 3.841 10.339 1.00 0.00 O ATOM 256 CB SER A 19 63.509 1.590 8.904 1.00 0.00 C ATOM 257 OG SER A 19 62.266 0.929 9.077 1.00 0.00 O ATOM 0 H SER A 19 65.091 2.709 7.402 1.00 0.00 H new ATOM 0 HA SER A 19 62.413 3.121 7.835 1.00 0.00 H new ATOM 0 HB2 SER A 19 64.109 1.056 8.167 1.00 0.00 H new ATOM 0 HB3 SER A 19 64.066 1.574 9.841 1.00 0.00 H new ATOM 0 HG SER A 19 62.424 0.006 9.365 1.00 0.00 H new ATOM 263 N GLU A 20 64.054 4.808 9.957 1.00 0.00 N ATOM 264 CA GLU A 20 63.943 5.716 11.092 1.00 0.00 C ATOM 265 C GLU A 20 63.353 7.044 10.650 1.00 0.00 C ATOM 266 O GLU A 20 63.682 8.103 11.182 1.00 0.00 O ATOM 267 CB GLU A 20 65.304 5.930 11.746 1.00 0.00 C ATOM 268 CG GLU A 20 65.323 5.472 13.185 1.00 0.00 C ATOM 269 CD GLU A 20 66.690 4.990 13.630 1.00 0.00 C ATOM 270 OE1 GLU A 20 67.207 4.030 13.023 1.00 0.00 O ATOM 271 OE2 GLU A 20 67.243 5.573 14.587 1.00 0.00 O ATOM 0 H GLU A 20 64.915 4.907 9.418 1.00 0.00 H new ATOM 0 HA GLU A 20 63.277 5.266 11.828 1.00 0.00 H new ATOM 0 HB2 GLU A 20 66.065 5.388 11.184 1.00 0.00 H new ATOM 0 HB3 GLU A 20 65.566 6.987 11.699 1.00 0.00 H new ATOM 0 HG2 GLU A 20 65.006 6.294 13.827 1.00 0.00 H new ATOM 0 HG3 GLU A 20 64.599 4.668 13.315 1.00 0.00 H new ATOM 278 N SER A 21 62.480 6.957 9.666 1.00 0.00 N ATOM 279 CA SER A 21 61.811 8.129 9.109 1.00 0.00 C ATOM 280 C SER A 21 62.815 9.045 8.422 1.00 0.00 C ATOM 281 O SER A 21 62.624 10.259 8.358 1.00 0.00 O ATOM 282 CB SER A 21 61.058 8.890 10.206 1.00 0.00 C ATOM 283 OG SER A 21 59.779 8.321 10.435 1.00 0.00 O ATOM 0 H SER A 21 62.211 6.077 9.227 1.00 0.00 H new ATOM 0 HA SER A 21 61.090 7.789 8.365 1.00 0.00 H new ATOM 0 HB2 SER A 21 61.638 8.873 11.129 1.00 0.00 H new ATOM 0 HB3 SER A 21 60.948 9.936 9.918 1.00 0.00 H new ATOM 0 HG SER A 21 59.319 8.823 11.140 1.00 0.00 H new ATOM 289 N GLY A 22 63.893 8.454 7.915 1.00 0.00 N ATOM 290 CA GLY A 22 64.918 9.215 7.250 1.00 0.00 C ATOM 291 C GLY A 22 64.506 9.688 5.874 1.00 0.00 C ATOM 292 O GLY A 22 63.847 10.719 5.726 1.00 0.00 O ATOM 0 H GLY A 22 64.069 7.450 7.958 1.00 0.00 H new ATOM 0 HA2 GLY A 22 65.176 10.079 7.863 1.00 0.00 H new ATOM 0 HA3 GLY A 22 65.817 8.605 7.164 1.00 0.00 H new ATOM 296 N ARG A 23 64.922 8.939 4.870 1.00 0.00 N ATOM 297 CA ARG A 23 64.624 9.270 3.483 1.00 0.00 C ATOM 298 C ARG A 23 63.535 8.389 2.916 1.00 0.00 C ATOM 299 O ARG A 23 62.501 8.861 2.444 1.00 0.00 O ATOM 300 CB ARG A 23 65.874 9.094 2.626 1.00 0.00 C ATOM 301 CG ARG A 23 65.775 9.707 1.238 1.00 0.00 C ATOM 302 CD ARG A 23 65.348 8.675 0.198 1.00 0.00 C ATOM 303 NE ARG A 23 64.864 9.305 -1.027 1.00 0.00 N ATOM 304 CZ ARG A 23 63.757 10.041 -1.092 1.00 0.00 C ATOM 305 NH1 ARG A 23 63.012 10.226 -0.009 1.00 0.00 N ATOM 306 NH2 ARG A 23 63.393 10.592 -2.241 1.00 0.00 N ATOM 0 H ARG A 23 65.473 8.089 4.988 1.00 0.00 H new ATOM 0 HA ARG A 23 64.285 10.306 3.466 1.00 0.00 H new ATOM 0 HB2 ARG A 23 66.722 9.538 3.147 1.00 0.00 H new ATOM 0 HB3 ARG A 23 66.084 8.029 2.526 1.00 0.00 H new ATOM 0 HG2 ARG A 23 65.058 10.528 1.252 1.00 0.00 H new ATOM 0 HG3 ARG A 23 66.739 10.130 0.957 1.00 0.00 H new ATOM 0 HD2 ARG A 23 66.191 8.025 -0.037 1.00 0.00 H new ATOM 0 HD3 ARG A 23 64.565 8.042 0.615 1.00 0.00 H new ATOM 0 HE ARG A 23 65.405 9.174 -1.882 1.00 0.00 H new ATOM 0 HH11 ARG A 23 63.287 9.803 0.878 1.00 0.00 H new ATOM 0 HH12 ARG A 23 62.164 10.791 -0.063 1.00 0.00 H new ATOM 0 HH21 ARG A 23 63.961 10.452 -3.076 1.00 0.00 H new ATOM 0 HH22 ARG A 23 62.544 11.156 -2.290 1.00 0.00 H new ATOM 320 N CYS A 24 63.806 7.105 2.947 1.00 0.00 N ATOM 321 CA CYS A 24 62.889 6.109 2.399 1.00 0.00 C ATOM 322 C CYS A 24 62.642 6.413 0.922 1.00 0.00 C ATOM 323 O CYS A 24 61.638 7.036 0.559 1.00 0.00 O ATOM 324 CB CYS A 24 61.559 6.069 3.150 1.00 0.00 C ATOM 325 SG CYS A 24 61.504 4.901 4.557 1.00 0.00 S ATOM 0 H CYS A 24 64.659 6.714 3.347 1.00 0.00 H new ATOM 0 HA CYS A 24 63.352 5.129 2.513 1.00 0.00 H new ATOM 0 HB2 CYS A 24 61.336 7.070 3.519 1.00 0.00 H new ATOM 0 HB3 CYS A 24 60.769 5.805 2.447 1.00 0.00 H new ATOM 0 HG CYS A 24 60.333 4.953 5.119 1.00 0.00 H new ATOM 330 N ARG A 25 63.585 5.989 0.083 1.00 0.00 N ATOM 331 CA ARG A 25 63.518 6.221 -1.359 1.00 0.00 C ATOM 332 C ARG A 25 62.175 5.773 -1.956 1.00 0.00 C ATOM 333 O ARG A 25 61.795 6.201 -3.043 1.00 0.00 O ATOM 334 CB ARG A 25 64.699 5.515 -2.038 1.00 0.00 C ATOM 335 CG ARG A 25 64.691 5.594 -3.556 1.00 0.00 C ATOM 336 CD ARG A 25 65.234 6.927 -4.043 1.00 0.00 C ATOM 337 NE ARG A 25 64.184 7.777 -4.592 1.00 0.00 N ATOM 338 CZ ARG A 25 64.404 8.980 -5.112 1.00 0.00 C ATOM 339 NH1 ARG A 25 65.634 9.477 -5.153 1.00 0.00 N ATOM 340 NH2 ARG A 25 63.393 9.689 -5.592 1.00 0.00 N ATOM 0 H ARG A 25 64.415 5.477 0.382 1.00 0.00 H new ATOM 0 HA ARG A 25 63.587 7.293 -1.542 1.00 0.00 H new ATOM 0 HB2 ARG A 25 65.628 5.950 -1.669 1.00 0.00 H new ATOM 0 HB3 ARG A 25 64.699 4.466 -1.741 1.00 0.00 H new ATOM 0 HG2 ARG A 25 65.291 4.782 -3.968 1.00 0.00 H new ATOM 0 HG3 ARG A 25 63.674 5.457 -3.924 1.00 0.00 H new ATOM 0 HD2 ARG A 25 65.723 7.443 -3.217 1.00 0.00 H new ATOM 0 HD3 ARG A 25 65.994 6.752 -4.804 1.00 0.00 H new ATOM 0 HE ARG A 25 63.226 7.428 -4.576 1.00 0.00 H new ATOM 0 HH11 ARG A 25 66.416 8.935 -4.784 1.00 0.00 H new ATOM 0 HH12 ARG A 25 65.798 10.401 -5.553 1.00 0.00 H new ATOM 0 HH21 ARG A 25 62.446 9.311 -5.562 1.00 0.00 H new ATOM 0 HH22 ARG A 25 63.562 10.612 -5.991 1.00 0.00 H new ATOM 354 N TYR A 26 61.461 4.931 -1.221 1.00 0.00 N ATOM 355 CA TYR A 26 60.146 4.433 -1.629 1.00 0.00 C ATOM 356 C TYR A 26 59.218 4.390 -0.417 1.00 0.00 C ATOM 357 O TYR A 26 58.492 3.419 -0.219 1.00 0.00 O ATOM 358 CB TYR A 26 60.260 3.028 -2.223 1.00 0.00 C ATOM 359 CG TYR A 26 61.083 2.942 -3.489 1.00 0.00 C ATOM 360 CD1 TYR A 26 60.903 3.854 -4.518 1.00 0.00 C ATOM 361 CD2 TYR A 26 62.022 1.934 -3.665 1.00 0.00 C ATOM 362 CE1 TYR A 26 61.634 3.767 -5.686 1.00 0.00 C ATOM 363 CE2 TYR A 26 62.761 1.842 -4.828 1.00 0.00 C ATOM 364 CZ TYR A 26 62.563 2.759 -5.835 1.00 0.00 C ATOM 365 OH TYR A 26 63.295 2.666 -6.997 1.00 0.00 O ATOM 0 H TYR A 26 61.775 4.570 -0.320 1.00 0.00 H new ATOM 0 HA TYR A 26 59.742 5.105 -2.386 1.00 0.00 H new ATOM 0 HB2 TYR A 26 60.698 2.367 -1.475 1.00 0.00 H new ATOM 0 HB3 TYR A 26 59.258 2.654 -2.431 1.00 0.00 H new ATOM 0 HD1 TYR A 26 60.178 4.646 -4.404 1.00 0.00 H new ATOM 0 HD2 TYR A 26 62.177 1.210 -2.879 1.00 0.00 H new ATOM 0 HE1 TYR A 26 61.479 4.484 -6.478 1.00 0.00 H new ATOM 0 HE2 TYR A 26 63.491 1.055 -4.947 1.00 0.00 H new ATOM 0 HH TYR A 26 63.905 1.901 -6.939 1.00 0.00 H new ATOM 375 N GLY A 27 59.235 5.459 0.376 1.00 0.00 N ATOM 376 CA GLY A 27 58.404 5.525 1.570 1.00 0.00 C ATOM 377 C GLY A 27 57.028 4.903 1.395 1.00 0.00 C ATOM 378 O GLY A 27 56.312 5.202 0.441 1.00 0.00 O ATOM 0 H GLY A 27 59.812 6.285 0.213 1.00 0.00 H new ATOM 0 HA2 GLY A 27 58.919 5.021 2.388 1.00 0.00 H new ATOM 0 HA3 GLY A 27 58.286 6.568 1.862 1.00 0.00 H new ATOM 382 N ALA A 28 56.681 4.014 2.329 1.00 0.00 N ATOM 383 CA ALA A 28 55.399 3.306 2.322 1.00 0.00 C ATOM 384 C ALA A 28 55.362 2.197 1.272 1.00 0.00 C ATOM 385 O ALA A 28 54.602 1.237 1.398 1.00 0.00 O ATOM 386 CB ALA A 28 54.237 4.272 2.127 1.00 0.00 C ATOM 0 H ALA A 28 57.283 3.764 3.114 1.00 0.00 H new ATOM 0 HA ALA A 28 55.292 2.834 3.299 1.00 0.00 H new ATOM 0 HB1 ALA A 28 53.299 3.717 2.126 1.00 0.00 H new ATOM 0 HB2 ALA A 28 54.228 4.999 2.939 1.00 0.00 H new ATOM 0 HB3 ALA A 28 54.352 4.792 1.176 1.00 0.00 H new ATOM 392 N LYS A 29 56.181 2.336 0.245 1.00 0.00 N ATOM 393 CA LYS A 29 56.253 1.375 -0.820 1.00 0.00 C ATOM 394 C LYS A 29 57.659 0.819 -0.949 1.00 0.00 C ATOM 395 O LYS A 29 58.021 0.264 -1.986 1.00 0.00 O ATOM 396 CB LYS A 29 55.877 2.055 -2.117 1.00 0.00 C ATOM 397 CG LYS A 29 55.392 1.093 -3.166 1.00 0.00 C ATOM 398 CD LYS A 29 54.566 1.807 -4.214 1.00 0.00 C ATOM 399 CE LYS A 29 55.234 3.104 -4.650 1.00 0.00 C ATOM 400 NZ LYS A 29 55.164 3.305 -6.123 1.00 0.00 N ATOM 0 H LYS A 29 56.815 3.127 0.134 1.00 0.00 H new ATOM 0 HA LYS A 29 55.569 0.555 -0.601 1.00 0.00 H new ATOM 0 HB2 LYS A 29 55.099 2.793 -1.922 1.00 0.00 H new ATOM 0 HB3 LYS A 29 56.742 2.597 -2.501 1.00 0.00 H new ATOM 0 HG2 LYS A 29 56.244 0.605 -3.639 1.00 0.00 H new ATOM 0 HG3 LYS A 29 54.795 0.310 -2.699 1.00 0.00 H new ATOM 0 HD2 LYS A 29 54.429 1.157 -5.078 1.00 0.00 H new ATOM 0 HD3 LYS A 29 53.574 2.021 -3.816 1.00 0.00 H new ATOM 0 HE2 LYS A 29 54.755 3.944 -4.147 1.00 0.00 H new ATOM 0 HE3 LYS A 29 56.278 3.097 -4.335 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 55.631 4.200 -6.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 55.644 2.517 -6.604 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 54.168 3.338 -6.422 1.00 0.00 H new ATOM 414 N CYS A 30 58.467 1.024 0.080 1.00 0.00 N ATOM 415 CA CYS A 30 59.859 0.602 0.035 1.00 0.00 C ATOM 416 C CYS A 30 60.105 -0.834 0.475 1.00 0.00 C ATOM 417 O CYS A 30 59.976 -1.177 1.650 1.00 0.00 O ATOM 418 CB CYS A 30 60.732 1.514 0.889 1.00 0.00 C ATOM 419 SG CYS A 30 60.289 1.537 2.662 1.00 0.00 S ATOM 0 H CYS A 30 58.186 1.476 0.950 1.00 0.00 H new ATOM 0 HA CYS A 30 60.125 0.668 -1.020 1.00 0.00 H new ATOM 0 HB2 CYS A 30 61.771 1.199 0.790 1.00 0.00 H new ATOM 0 HB3 CYS A 30 60.668 2.529 0.498 1.00 0.00 H new ATOM 0 HG CYS A 30 59.901 0.351 3.028 1.00 0.00 H new ATOM 424 N GLN A 31 60.543 -1.638 -0.477 1.00 0.00 N ATOM 425 CA GLN A 31 60.916 -3.006 -0.234 1.00 0.00 C ATOM 426 C GLN A 31 62.434 -3.113 -0.383 1.00 0.00 C ATOM 427 O GLN A 31 63.064 -4.047 0.110 1.00 0.00 O ATOM 428 CB GLN A 31 60.214 -3.937 -1.218 1.00 0.00 C ATOM 429 CG GLN A 31 59.700 -3.258 -2.476 1.00 0.00 C ATOM 430 CD GLN A 31 60.815 -2.923 -3.440 1.00 0.00 C ATOM 431 OE1 GLN A 31 61.631 -2.038 -3.180 1.00 0.00 O ATOM 432 NE2 GLN A 31 60.891 -3.672 -4.529 1.00 0.00 N ATOM 0 H GLN A 31 60.648 -1.349 -1.450 1.00 0.00 H new ATOM 0 HA GLN A 31 60.615 -3.304 0.770 1.00 0.00 H new ATOM 0 HB2 GLN A 31 60.906 -4.729 -1.505 1.00 0.00 H new ATOM 0 HB3 GLN A 31 59.376 -4.415 -0.711 1.00 0.00 H new ATOM 0 HG2 GLN A 31 58.979 -3.909 -2.970 1.00 0.00 H new ATOM 0 HG3 GLN A 31 59.171 -2.345 -2.204 1.00 0.00 H new ATOM 0 HE21 GLN A 31 60.191 -4.394 -4.702 1.00 0.00 H new ATOM 0 HE22 GLN A 31 61.650 -3.528 -5.195 1.00 0.00 H new ATOM 441 N PHE A 32 63.000 -2.114 -1.063 1.00 0.00 N ATOM 442 CA PHE A 32 64.428 -2.032 -1.305 1.00 0.00 C ATOM 443 C PHE A 32 64.814 -0.594 -1.665 1.00 0.00 C ATOM 444 O PHE A 32 64.056 0.342 -1.413 1.00 0.00 O ATOM 445 CB PHE A 32 64.827 -2.969 -2.442 1.00 0.00 C ATOM 446 CG PHE A 32 64.509 -4.414 -2.201 1.00 0.00 C ATOM 447 CD1 PHE A 32 63.284 -4.939 -2.576 1.00 0.00 C ATOM 448 CD2 PHE A 32 65.447 -5.258 -1.631 1.00 0.00 C ATOM 449 CE1 PHE A 32 63.005 -6.276 -2.391 1.00 0.00 C ATOM 450 CE2 PHE A 32 65.168 -6.595 -1.439 1.00 0.00 C ATOM 451 CZ PHE A 32 63.944 -7.104 -1.823 1.00 0.00 C ATOM 0 H PHE A 32 62.471 -1.338 -1.461 1.00 0.00 H new ATOM 0 HA PHE A 32 64.953 -2.331 -0.398 1.00 0.00 H new ATOM 0 HB2 PHE A 32 64.324 -2.647 -3.354 1.00 0.00 H new ATOM 0 HB3 PHE A 32 65.898 -2.871 -2.617 1.00 0.00 H new ATOM 0 HD1 PHE A 32 62.539 -4.294 -3.018 1.00 0.00 H new ATOM 0 HD2 PHE A 32 66.408 -4.865 -1.333 1.00 0.00 H new ATOM 0 HE1 PHE A 32 62.047 -6.674 -2.693 1.00 0.00 H new ATOM 0 HE2 PHE A 32 65.906 -7.242 -0.989 1.00 0.00 H new ATOM 0 HZ PHE A 32 63.724 -8.151 -1.677 1.00 0.00 H new ATOM 461 N ALA A 33 65.981 -0.431 -2.284 1.00 0.00 N ATOM 462 CA ALA A 33 66.464 0.880 -2.710 1.00 0.00 C ATOM 463 C ALA A 33 66.309 1.924 -1.609 1.00 0.00 C ATOM 464 O ALA A 33 65.235 2.486 -1.429 1.00 0.00 O ATOM 465 CB ALA A 33 65.735 1.325 -3.967 1.00 0.00 C ATOM 0 H ALA A 33 66.615 -1.199 -2.503 1.00 0.00 H new ATOM 0 HA ALA A 33 67.528 0.787 -2.927 1.00 0.00 H new ATOM 0 HB1 ALA A 33 66.104 2.304 -4.274 1.00 0.00 H new ATOM 0 HB2 ALA A 33 65.912 0.604 -4.765 1.00 0.00 H new ATOM 0 HB3 ALA A 33 64.666 1.388 -3.765 1.00 0.00 H new ATOM 471 N HIS A 34 67.399 2.184 -0.895 1.00 0.00 N ATOM 472 CA HIS A 34 67.417 3.171 0.189 1.00 0.00 C ATOM 473 C HIS A 34 68.875 3.546 0.531 1.00 0.00 C ATOM 474 O HIS A 34 69.555 4.202 -0.259 1.00 0.00 O ATOM 475 CB HIS A 34 66.738 2.618 1.446 1.00 0.00 C ATOM 476 CG HIS A 34 65.270 2.838 1.601 1.00 0.00 C ATOM 477 ND1 HIS A 34 64.363 3.221 0.635 1.00 0.00 N ATOM 478 CD2 HIS A 34 64.574 2.744 2.734 1.00 0.00 C ATOM 479 CE1 HIS A 34 63.163 3.343 1.245 1.00 0.00 C ATOM 480 NE2 HIS A 34 63.269 3.052 2.521 1.00 0.00 N ATOM 0 H HIS A 34 68.295 1.720 -1.047 1.00 0.00 H new ATOM 0 HA HIS A 34 66.872 4.053 -0.148 1.00 0.00 H new ATOM 0 HB2 HIS A 34 66.921 1.544 1.480 1.00 0.00 H new ATOM 0 HB3 HIS A 34 67.235 3.053 2.313 1.00 0.00 H new ATOM 0 HD1 HIS A 34 64.560 3.382 -0.353 1.00 0.00 H new ATOM 0 HD2 HIS A 34 64.991 2.462 3.690 1.00 0.00 H new ATOM 0 HE1 HIS A 34 62.248 3.638 0.753 1.00 0.00 H new ATOM 488 N GLY A 35 69.345 3.139 1.729 1.00 0.00 N ATOM 489 CA GLY A 35 70.694 3.437 2.166 1.00 0.00 C ATOM 490 C GLY A 35 71.732 2.607 1.440 1.00 0.00 C ATOM 491 O GLY A 35 71.747 2.549 0.211 1.00 0.00 O ATOM 0 H GLY A 35 68.796 2.603 2.401 1.00 0.00 H new ATOM 0 HA2 GLY A 35 70.900 4.495 2.004 1.00 0.00 H new ATOM 0 HA3 GLY A 35 70.774 3.257 3.238 1.00 0.00 H new ATOM 495 N LEU A 36 72.587 1.943 2.211 1.00 0.00 N ATOM 496 CA LEU A 36 73.625 1.094 1.653 1.00 0.00 C ATOM 497 C LEU A 36 72.996 -0.027 0.826 1.00 0.00 C ATOM 498 O LEU A 36 73.008 0.013 -0.403 1.00 0.00 O ATOM 499 CB LEU A 36 74.475 0.518 2.787 1.00 0.00 C ATOM 500 CG LEU A 36 75.515 -0.509 2.357 1.00 0.00 C ATOM 501 CD1 LEU A 36 76.911 0.099 2.380 1.00 0.00 C ATOM 502 CD2 LEU A 36 75.447 -1.744 3.249 1.00 0.00 C ATOM 0 H LEU A 36 72.578 1.979 3.230 1.00 0.00 H new ATOM 0 HA LEU A 36 74.265 1.684 0.997 1.00 0.00 H new ATOM 0 HB2 LEU A 36 74.985 1.339 3.291 1.00 0.00 H new ATOM 0 HB3 LEU A 36 73.812 0.056 3.519 1.00 0.00 H new ATOM 0 HG LEU A 36 75.295 -0.815 1.334 1.00 0.00 H new ATOM 0 HD11 LEU A 36 77.639 -0.650 2.070 1.00 0.00 H new ATOM 0 HD12 LEU A 36 76.950 0.947 1.697 1.00 0.00 H new ATOM 0 HD13 LEU A 36 77.145 0.436 3.390 1.00 0.00 H new ATOM 0 HD21 LEU A 36 76.197 -2.467 2.927 1.00 0.00 H new ATOM 0 HD22 LEU A 36 75.639 -1.457 4.283 1.00 0.00 H new ATOM 0 HD23 LEU A 36 74.456 -2.192 3.175 1.00 0.00 H new ATOM 514 N GLY A 37 72.425 -1.013 1.510 1.00 0.00 N ATOM 515 CA GLY A 37 71.775 -2.117 0.829 1.00 0.00 C ATOM 516 C GLY A 37 72.655 -2.813 -0.185 1.00 0.00 C ATOM 517 O GLY A 37 72.172 -3.535 -1.055 1.00 0.00 O ATOM 0 H GLY A 37 72.401 -1.067 2.528 1.00 0.00 H new ATOM 0 HA2 GLY A 37 71.445 -2.845 1.570 1.00 0.00 H new ATOM 0 HA3 GLY A 37 70.881 -1.746 0.327 1.00 0.00 H new