USER MOD reduce.3.24.130724 H: found=0, std=0, add=451, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 450 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 THR OG1 : rot 180:sc= -0.218 USER MOD Set 1.2: A 18 GLN : amide:sc= 0.0614 K(o=-0.16,f=-7.1!) USER MOD Single : A 16 SER OG : rot 180:sc= 0.0356 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= 0 X(o=0,f=-0.0095) USER MOD Single : A 28 CYS SG : rot 180:sc= 0 USER MOD Single : A 29 LYS NZ :NH3+ 153:sc= 1.33 (180deg=0.864) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc= -0.97 K(o=-0.97,f=-0.13) USER MOD Single : A 42 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 50 GLN : amide:sc= -0.0363 K(o=-0.036,f=-0.83) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 GLN : amide:sc= 0.316 X(o=0.32,f=0) USER MOD Single : A 57 ASN : amide:sc= 0.754 K(o=0.75,f=0) USER MOD Single : A 61 LYS NZ :NH3+ 145:sc= 1.24 (180deg=0.878) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 189 N ALA A 13 -0.302 -10.262 -1.604 1.00 31.33 N ATOM 190 CA ALA A 13 -1.099 -10.843 -2.676 1.00 51.34 C ATOM 191 C ALA A 13 -2.254 -9.908 -3.036 1.00 51.11 C ATOM 192 O ALA A 13 -3.366 -10.043 -2.527 1.00 34.24 O ATOM 193 CB ALA A 13 -1.597 -12.237 -2.282 1.00 22.21 C ATOM 0 HA ALA A 13 -0.475 -10.960 -3.562 1.00 51.34 H new ATOM 0 HB1 ALA A 13 -2.190 -12.655 -3.095 1.00 22.21 H new ATOM 0 HB2 ALA A 13 -0.744 -12.886 -2.085 1.00 22.21 H new ATOM 0 HB3 ALA A 13 -2.212 -12.164 -1.385 1.00 22.21 H new ATOM 199 N PHE A 14 -1.985 -8.947 -3.911 1.00 55.21 N ATOM 200 CA PHE A 14 -2.922 -7.995 -4.457 1.00 21.51 C ATOM 201 C PHE A 14 -2.984 -8.337 -5.949 1.00 60.14 C ATOM 202 O PHE A 14 -1.946 -8.619 -6.563 1.00 13.01 O ATOM 203 CB PHE A 14 -2.415 -6.581 -4.117 1.00 3.43 C ATOM 204 CG PHE A 14 -2.805 -6.055 -2.746 1.00 12.21 C ATOM 205 CD1 PHE A 14 -2.390 -6.696 -1.562 1.00 33.31 C ATOM 206 CD2 PHE A 14 -3.568 -4.877 -2.659 1.00 11.23 C ATOM 207 CE1 PHE A 14 -2.664 -6.125 -0.311 1.00 21.34 C ATOM 208 CE2 PHE A 14 -3.863 -4.316 -1.407 1.00 34.23 C ATOM 209 CZ PHE A 14 -3.397 -4.932 -0.236 1.00 64.11 C ATOM 0 H PHE A 14 -1.043 -8.810 -4.277 1.00 55.21 H new ATOM 0 HA PHE A 14 -3.934 -8.033 -4.053 1.00 21.51 H new ATOM 0 HB2 PHE A 14 -1.328 -6.577 -4.192 1.00 3.43 H new ATOM 0 HB3 PHE A 14 -2.789 -5.889 -4.872 1.00 3.43 H new ATOM 0 HD1 PHE A 14 -1.857 -7.634 -1.618 1.00 33.31 H new ATOM 0 HD2 PHE A 14 -3.928 -4.402 -3.559 1.00 11.23 H new ATOM 0 HE1 PHE A 14 -2.312 -6.602 0.591 1.00 21.34 H new ATOM 0 HE2 PHE A 14 -4.448 -3.411 -1.345 1.00 34.23 H new ATOM 0 HZ PHE A 14 -3.603 -4.486 0.726 1.00 64.11 H new ATOM 219 N THR A 15 -4.182 -8.393 -6.521 1.00 35.11 N ATOM 220 CA THR A 15 -4.391 -8.592 -7.945 1.00 4.01 C ATOM 221 C THR A 15 -4.430 -7.234 -8.610 1.00 23.25 C ATOM 222 O THR A 15 -4.745 -6.237 -7.972 1.00 42.03 O ATOM 223 CB THR A 15 -5.685 -9.353 -8.248 1.00 31.13 C ATOM 224 OG1 THR A 15 -6.826 -8.784 -7.661 1.00 1.03 O ATOM 225 CG2 THR A 15 -5.589 -10.792 -7.734 1.00 53.13 C ATOM 0 H THR A 15 -5.050 -8.299 -5.994 1.00 35.11 H new ATOM 0 HA THR A 15 -3.572 -9.198 -8.331 1.00 4.01 H new ATOM 0 HB THR A 15 -5.793 -9.310 -9.332 1.00 31.13 H new ATOM 0 HG1 THR A 15 -7.615 -9.317 -7.895 1.00 1.03 H new ATOM 0 HG21 THR A 15 -6.516 -11.320 -7.957 1.00 53.13 H new ATOM 0 HG22 THR A 15 -4.756 -11.298 -8.223 1.00 53.13 H new ATOM 0 HG23 THR A 15 -5.426 -10.783 -6.656 1.00 53.13 H new ATOM 233 N SER A 16 -4.154 -7.180 -9.903 1.00 12.22 N ATOM 234 CA SER A 16 -3.907 -5.941 -10.621 1.00 71.40 C ATOM 235 C SER A 16 -5.045 -4.915 -10.491 1.00 61.33 C ATOM 236 O SER A 16 -4.776 -3.717 -10.450 1.00 44.10 O ATOM 237 CB SER A 16 -3.683 -6.288 -12.079 1.00 21.42 C ATOM 238 OG SER A 16 -2.842 -7.425 -12.266 1.00 54.42 O ATOM 0 H SER A 16 -4.094 -8.010 -10.493 1.00 12.22 H new ATOM 0 HA SER A 16 -3.031 -5.465 -10.180 1.00 71.40 H new ATOM 0 HB2 SER A 16 -4.647 -6.476 -12.553 1.00 21.42 H new ATOM 0 HB3 SER A 16 -3.240 -5.430 -12.586 1.00 21.42 H new ATOM 0 HG SER A 16 -2.737 -7.600 -13.225 1.00 54.42 H new ATOM 244 N GLU A 17 -6.287 -5.389 -10.357 1.00 53.02 N ATOM 245 CA GLU A 17 -7.468 -4.591 -10.049 1.00 73.41 C ATOM 246 C GLU A 17 -7.286 -3.798 -8.758 1.00 43.20 C ATOM 247 O GLU A 17 -7.634 -2.623 -8.665 1.00 51.31 O ATOM 248 CB GLU A 17 -8.640 -5.532 -9.768 1.00 40.24 C ATOM 249 CG GLU A 17 -9.099 -6.476 -10.868 1.00 52.30 C ATOM 250 CD GLU A 17 -10.060 -7.496 -10.248 1.00 73.23 C ATOM 251 OE1 GLU A 17 -10.928 -7.110 -9.422 1.00 40.23 O ATOM 252 OE2 GLU A 17 -9.842 -8.706 -10.480 1.00 21.21 O ATOM 0 H GLU A 17 -6.501 -6.380 -10.465 1.00 53.02 H new ATOM 0 HA GLU A 17 -7.636 -3.926 -10.896 1.00 73.41 H new ATOM 0 HB2 GLU A 17 -8.377 -6.138 -8.901 1.00 40.24 H new ATOM 0 HB3 GLU A 17 -9.494 -4.919 -9.481 1.00 40.24 H new ATOM 0 HG2 GLU A 17 -9.595 -5.921 -11.664 1.00 52.30 H new ATOM 0 HG3 GLU A 17 -8.244 -6.982 -11.317 1.00 52.30 H new ATOM 259 N GLN A 18 -6.815 -4.494 -7.729 1.00 3.32 N ATOM 260 CA GLN A 18 -6.625 -3.994 -6.386 1.00 11.05 C ATOM 261 C GLN A 18 -5.446 -3.027 -6.403 1.00 40.14 C ATOM 262 O GLN A 18 -5.524 -1.970 -5.784 1.00 22.13 O ATOM 263 CB GLN A 18 -6.403 -5.179 -5.421 1.00 62.53 C ATOM 264 CG GLN A 18 -7.452 -6.297 -5.586 1.00 33.13 C ATOM 265 CD GLN A 18 -7.246 -7.431 -4.589 1.00 72.30 C ATOM 266 OE1 GLN A 18 -6.174 -8.015 -4.515 1.00 20.35 O ATOM 267 NE2 GLN A 18 -8.237 -7.790 -3.795 1.00 43.01 N ATOM 0 H GLN A 18 -6.543 -5.473 -7.822 1.00 3.32 H new ATOM 0 HA GLN A 18 -7.505 -3.457 -6.033 1.00 11.05 H new ATOM 0 HB2 GLN A 18 -5.409 -5.594 -5.587 1.00 62.53 H new ATOM 0 HB3 GLN A 18 -6.428 -4.814 -4.394 1.00 62.53 H new ATOM 0 HG2 GLN A 18 -8.450 -5.878 -5.457 1.00 33.13 H new ATOM 0 HG3 GLN A 18 -7.402 -6.693 -6.600 1.00 33.13 H new ATOM 0 HE21 GLN A 18 -9.134 -7.308 -3.850 1.00 43.01 H new ATOM 0 HE22 GLN A 18 -8.105 -8.549 -3.126 1.00 43.01 H new ATOM 276 N LEU A 19 -4.389 -3.334 -7.170 1.00 74.52 N ATOM 277 CA LEU A 19 -3.269 -2.422 -7.323 1.00 71.50 C ATOM 278 C LEU A 19 -3.697 -1.139 -8.056 1.00 11.43 C ATOM 279 O LEU A 19 -2.984 -0.144 -7.968 1.00 51.04 O ATOM 280 CB LEU A 19 -2.099 -3.084 -8.069 1.00 21.22 C ATOM 281 CG LEU A 19 -1.307 -4.161 -7.296 1.00 23.44 C ATOM 282 CD1 LEU A 19 -1.957 -5.514 -7.296 1.00 13.33 C ATOM 283 CD2 LEU A 19 0.026 -4.429 -7.988 1.00 75.24 C ATOM 0 H LEU A 19 -4.296 -4.207 -7.689 1.00 74.52 H new ATOM 0 HA LEU A 19 -2.931 -2.159 -6.320 1.00 71.50 H new ATOM 0 HB2 LEU A 19 -2.489 -3.537 -8.981 1.00 21.22 H new ATOM 0 HB3 LEU A 19 -1.403 -2.302 -8.373 1.00 21.22 H new ATOM 0 HG LEU A 19 -1.231 -3.759 -6.286 1.00 23.44 H new ATOM 0 HD11 LEU A 19 -1.340 -6.214 -6.733 1.00 13.33 H new ATOM 0 HD12 LEU A 19 -2.941 -5.445 -6.833 1.00 13.33 H new ATOM 0 HD13 LEU A 19 -2.062 -5.867 -8.322 1.00 13.33 H new ATOM 0 HD21 LEU A 19 0.577 -5.190 -7.435 1.00 75.24 H new ATOM 0 HD22 LEU A 19 -0.155 -4.779 -9.004 1.00 75.24 H new ATOM 0 HD23 LEU A 19 0.611 -3.510 -8.020 1.00 75.24 H new ATOM 295 N LEU A 20 -4.822 -1.133 -8.783 1.00 40.02 N ATOM 296 CA LEU A 20 -5.275 0.026 -9.546 1.00 73.34 C ATOM 297 C LEU A 20 -5.651 1.129 -8.562 1.00 15.02 C ATOM 298 O LEU A 20 -5.088 2.222 -8.579 1.00 63.20 O ATOM 299 CB LEU A 20 -6.482 -0.350 -10.436 1.00 73.31 C ATOM 300 CG LEU A 20 -6.595 0.378 -11.788 1.00 22.55 C ATOM 301 CD1 LEU A 20 -6.139 1.841 -11.796 1.00 52.12 C ATOM 302 CD2 LEU A 20 -5.847 -0.426 -12.855 1.00 12.11 C ATOM 0 H LEU A 20 -5.443 -1.939 -8.855 1.00 40.02 H new ATOM 0 HA LEU A 20 -4.479 0.375 -10.204 1.00 73.34 H new ATOM 0 HB2 LEU A 20 -6.442 -1.422 -10.629 1.00 73.31 H new ATOM 0 HB3 LEU A 20 -7.394 -0.161 -9.870 1.00 73.31 H new ATOM 0 HG LEU A 20 -7.662 0.432 -12.006 1.00 22.55 H new ATOM 0 HD11 LEU A 20 -6.262 2.255 -12.797 1.00 52.12 H new ATOM 0 HD12 LEU A 20 -6.741 2.414 -11.090 1.00 52.12 H new ATOM 0 HD13 LEU A 20 -5.090 1.897 -11.507 1.00 52.12 H new ATOM 0 HD21 LEU A 20 -5.923 0.084 -13.815 1.00 12.11 H new ATOM 0 HD22 LEU A 20 -4.798 -0.516 -12.574 1.00 12.11 H new ATOM 0 HD23 LEU A 20 -6.287 -1.420 -12.937 1.00 12.11 H new ATOM 314 N GLU A 21 -6.599 0.810 -7.680 1.00 11.33 N ATOM 315 CA GLU A 21 -7.235 1.739 -6.753 1.00 32.43 C ATOM 316 C GLU A 21 -6.208 2.326 -5.791 1.00 22.24 C ATOM 317 O GLU A 21 -6.241 3.516 -5.474 1.00 31.24 O ATOM 318 CB GLU A 21 -8.326 0.998 -5.965 1.00 22.45 C ATOM 319 CG GLU A 21 -9.355 0.279 -6.850 1.00 63.12 C ATOM 320 CD GLU A 21 -10.096 1.193 -7.829 1.00 3.15 C ATOM 321 OE1 GLU A 21 -10.235 2.409 -7.570 1.00 11.33 O ATOM 322 OE2 GLU A 21 -10.620 0.693 -8.852 1.00 75.20 O ATOM 0 H GLU A 21 -6.957 -0.141 -7.591 1.00 11.33 H new ATOM 0 HA GLU A 21 -7.680 2.557 -7.319 1.00 32.43 H new ATOM 0 HB2 GLU A 21 -7.853 0.268 -5.308 1.00 22.45 H new ATOM 0 HB3 GLU A 21 -8.847 1.711 -5.326 1.00 22.45 H new ATOM 0 HG2 GLU A 21 -8.847 -0.502 -7.415 1.00 63.12 H new ATOM 0 HG3 GLU A 21 -10.085 -0.215 -6.209 1.00 63.12 H new ATOM 329 N LEU A 22 -5.268 1.478 -5.377 1.00 2.23 N ATOM 330 CA LEU A 22 -4.120 1.831 -4.567 1.00 64.40 C ATOM 331 C LEU A 22 -3.283 2.894 -5.249 1.00 51.20 C ATOM 332 O LEU A 22 -2.893 3.861 -4.602 1.00 75.43 O ATOM 333 CB LEU A 22 -3.254 0.580 -4.363 1.00 21.34 C ATOM 334 CG LEU A 22 -3.544 -0.252 -3.106 1.00 4.05 C ATOM 335 CD1 LEU A 22 -5.026 -0.400 -2.753 1.00 1.14 C ATOM 336 CD2 LEU A 22 -2.947 -1.640 -3.323 1.00 3.25 C ATOM 0 H LEU A 22 -5.294 0.485 -5.611 1.00 2.23 H new ATOM 0 HA LEU A 22 -4.473 2.220 -3.612 1.00 64.40 H new ATOM 0 HB2 LEU A 22 -3.373 -0.064 -5.234 1.00 21.34 H new ATOM 0 HB3 LEU A 22 -2.209 0.888 -4.335 1.00 21.34 H new ATOM 0 HG LEU A 22 -3.098 0.281 -2.267 1.00 4.05 H new ATOM 0 HD11 LEU A 22 -5.127 -1.004 -1.851 1.00 1.14 H new ATOM 0 HD12 LEU A 22 -5.459 0.585 -2.580 1.00 1.14 H new ATOM 0 HD13 LEU A 22 -5.549 -0.887 -3.576 1.00 1.14 H new ATOM 0 HD21 LEU A 22 -3.136 -2.259 -2.446 1.00 3.25 H new ATOM 0 HD22 LEU A 22 -3.406 -2.101 -4.198 1.00 3.25 H new ATOM 0 HD23 LEU A 22 -1.872 -1.553 -3.481 1.00 3.25 H new ATOM 348 N ARG A 23 -2.942 2.709 -6.526 1.00 61.22 N ATOM 349 CA ARG A 23 -1.976 3.569 -7.187 1.00 54.01 C ATOM 350 C ARG A 23 -2.649 4.894 -7.503 1.00 13.14 C ATOM 351 O ARG A 23 -1.982 5.923 -7.440 1.00 41.13 O ATOM 352 CB ARG A 23 -1.434 2.882 -8.446 1.00 74.40 C ATOM 353 CG ARG A 23 -0.501 1.714 -8.074 1.00 51.41 C ATOM 354 CD ARG A 23 -0.183 0.828 -9.279 1.00 20.45 C ATOM 355 NE ARG A 23 0.636 1.530 -10.277 1.00 52.44 N ATOM 356 CZ ARG A 23 1.068 1.006 -11.428 1.00 21.32 C ATOM 357 NH1 ARG A 23 0.746 -0.228 -11.794 1.00 22.14 N ATOM 358 NH2 ARG A 23 1.858 1.719 -12.216 1.00 60.43 N ATOM 0 H ARG A 23 -3.324 1.970 -7.117 1.00 61.22 H new ATOM 0 HA ARG A 23 -1.122 3.759 -6.537 1.00 54.01 H new ATOM 0 HB2 ARG A 23 -2.263 2.513 -9.050 1.00 74.40 H new ATOM 0 HB3 ARG A 23 -0.893 3.605 -9.056 1.00 74.40 H new ATOM 0 HG2 ARG A 23 0.427 2.109 -7.660 1.00 51.41 H new ATOM 0 HG3 ARG A 23 -0.967 1.112 -7.294 1.00 51.41 H new ATOM 0 HD2 ARG A 23 0.342 -0.066 -8.943 1.00 20.45 H new ATOM 0 HD3 ARG A 23 -1.113 0.497 -9.741 1.00 20.45 H new ATOM 0 HE ARG A 23 0.896 2.495 -10.075 1.00 52.44 H new ATOM 0 HH11 ARG A 23 0.155 -0.801 -11.191 1.00 22.14 H new ATOM 0 HH12 ARG A 23 1.089 -0.604 -12.678 1.00 22.14 H new ATOM 0 HH21 ARG A 23 2.133 2.662 -11.943 1.00 60.43 H new ATOM 0 HH22 ARG A 23 2.191 1.325 -13.096 1.00 60.43 H new ATOM 372 N LYS A 24 -3.962 4.879 -7.773 1.00 3.15 N ATOM 373 CA LYS A 24 -4.738 6.095 -7.956 1.00 20.22 C ATOM 374 C LYS A 24 -4.555 6.994 -6.732 1.00 41.24 C ATOM 375 O LYS A 24 -4.139 8.145 -6.853 1.00 24.14 O ATOM 376 CB LYS A 24 -6.231 5.778 -8.173 1.00 21.13 C ATOM 377 CG LYS A 24 -6.584 5.074 -9.494 1.00 54.00 C ATOM 378 CD LYS A 24 -6.872 6.061 -10.631 1.00 42.01 C ATOM 379 CE LYS A 24 -7.447 5.314 -11.840 1.00 13.11 C ATOM 380 NZ LYS A 24 -7.767 6.240 -12.946 1.00 20.45 N ATOM 0 H LYS A 24 -4.507 4.022 -7.869 1.00 3.15 H new ATOM 0 HA LYS A 24 -4.380 6.611 -8.847 1.00 20.22 H new ATOM 0 HB2 LYS A 24 -6.573 5.153 -7.348 1.00 21.13 H new ATOM 0 HB3 LYS A 24 -6.792 6.711 -8.120 1.00 21.13 H new ATOM 0 HG2 LYS A 24 -5.761 4.421 -9.785 1.00 54.00 H new ATOM 0 HG3 LYS A 24 -7.456 4.438 -9.341 1.00 54.00 H new ATOM 0 HD2 LYS A 24 -7.577 6.821 -10.294 1.00 42.01 H new ATOM 0 HD3 LYS A 24 -5.956 6.579 -10.915 1.00 42.01 H new ATOM 0 HE2 LYS A 24 -6.729 4.569 -12.184 1.00 13.11 H new ATOM 0 HE3 LYS A 24 -8.347 4.776 -11.542 1.00 13.11 H new ATOM 0 HZ1 LYS A 24 -8.154 5.702 -13.748 1.00 20.45 H new ATOM 0 HZ2 LYS A 24 -8.470 6.935 -12.624 1.00 20.45 H new ATOM 0 HZ3 LYS A 24 -6.903 6.735 -13.246 1.00 20.45 H new ATOM 394 N GLU A 25 -4.886 6.465 -5.553 1.00 44.22 N ATOM 395 CA GLU A 25 -4.865 7.225 -4.310 1.00 44.24 C ATOM 396 C GLU A 25 -3.436 7.470 -3.805 1.00 33.43 C ATOM 397 O GLU A 25 -3.204 8.450 -3.094 1.00 75.33 O ATOM 398 CB GLU A 25 -5.706 6.487 -3.261 1.00 12.34 C ATOM 399 CG GLU A 25 -7.218 6.654 -3.493 1.00 62.44 C ATOM 400 CD GLU A 25 -7.785 7.979 -2.956 1.00 22.23 C ATOM 401 OE1 GLU A 25 -7.369 9.082 -3.386 1.00 32.55 O ATOM 402 OE2 GLU A 25 -8.634 7.911 -2.034 1.00 1.42 O ATOM 0 H GLU A 25 -5.177 5.494 -5.437 1.00 44.22 H new ATOM 0 HA GLU A 25 -5.295 8.209 -4.497 1.00 44.24 H new ATOM 0 HB2 GLU A 25 -5.454 5.427 -3.279 1.00 12.34 H new ATOM 0 HB3 GLU A 25 -5.451 6.859 -2.269 1.00 12.34 H new ATOM 0 HG2 GLU A 25 -7.422 6.589 -4.562 1.00 62.44 H new ATOM 0 HG3 GLU A 25 -7.743 5.826 -3.017 1.00 62.44 H new ATOM 409 N PHE A 26 -2.464 6.633 -4.180 1.00 75.43 N ATOM 410 CA PHE A 26 -1.063 6.786 -3.804 1.00 44.41 C ATOM 411 C PHE A 26 -0.497 8.108 -4.323 1.00 74.21 C ATOM 412 O PHE A 26 0.244 8.782 -3.607 1.00 24.23 O ATOM 413 CB PHE A 26 -0.251 5.608 -4.355 1.00 21.43 C ATOM 414 CG PHE A 26 1.216 5.643 -3.999 1.00 44.31 C ATOM 415 CD1 PHE A 26 1.640 5.115 -2.768 1.00 63.41 C ATOM 416 CD2 PHE A 26 2.155 6.203 -4.888 1.00 31.11 C ATOM 417 CE1 PHE A 26 3.000 5.145 -2.424 1.00 35.14 C ATOM 418 CE2 PHE A 26 3.518 6.231 -4.543 1.00 55.33 C ATOM 419 CZ PHE A 26 3.939 5.699 -3.311 1.00 52.24 C ATOM 0 H PHE A 26 -2.637 5.815 -4.765 1.00 75.43 H new ATOM 0 HA PHE A 26 -0.994 6.796 -2.716 1.00 44.41 H new ATOM 0 HB2 PHE A 26 -0.681 4.679 -3.981 1.00 21.43 H new ATOM 0 HB3 PHE A 26 -0.349 5.591 -5.440 1.00 21.43 H new ATOM 0 HD1 PHE A 26 0.920 4.686 -2.087 1.00 63.41 H new ATOM 0 HD2 PHE A 26 1.828 6.610 -5.833 1.00 31.11 H new ATOM 0 HE1 PHE A 26 3.326 4.742 -1.476 1.00 35.14 H new ATOM 0 HE2 PHE A 26 4.240 6.660 -5.222 1.00 55.33 H new ATOM 0 HZ PHE A 26 4.986 5.716 -3.046 1.00 52.24 H new ATOM 429 N HIS A 27 -0.844 8.486 -5.557 1.00 40.14 N ATOM 430 CA HIS A 27 -0.436 9.761 -6.138 1.00 32.23 C ATOM 431 C HIS A 27 -1.256 10.937 -5.593 1.00 21.41 C ATOM 432 O HIS A 27 -1.005 12.079 -5.987 1.00 53.11 O ATOM 433 CB HIS A 27 -0.487 9.674 -7.668 1.00 3.45 C ATOM 434 CG HIS A 27 0.529 8.696 -8.204 1.00 42.13 C ATOM 435 ND1 HIS A 27 1.901 8.780 -8.057 1.00 41.01 N ATOM 436 CD2 HIS A 27 0.249 7.541 -8.883 1.00 4.24 C ATOM 437 CE1 HIS A 27 2.434 7.676 -8.605 1.00 73.20 C ATOM 438 NE2 HIS A 27 1.470 6.909 -9.146 1.00 42.30 N ATOM 0 H HIS A 27 -1.416 7.914 -6.178 1.00 40.14 H new ATOM 0 HA HIS A 27 0.594 9.960 -5.841 1.00 32.23 H new ATOM 0 HB2 HIS A 27 -1.486 9.371 -7.982 1.00 3.45 H new ATOM 0 HB3 HIS A 27 -0.304 10.660 -8.095 1.00 3.45 H new ATOM 0 HD2 HIS A 27 -0.731 7.184 -9.163 1.00 4.24 H new ATOM 0 HE1 HIS A 27 3.487 7.438 -8.611 1.00 73.20 H new ATOM 0 HE2 HIS A 27 1.604 6.033 -9.652 1.00 42.30 H new ATOM 446 N CYS A 28 -2.195 10.694 -4.677 1.00 31.14 N ATOM 447 CA CYS A 28 -2.995 11.709 -4.018 1.00 63.54 C ATOM 448 C CYS A 28 -2.541 11.928 -2.578 1.00 74.00 C ATOM 449 O CYS A 28 -2.086 13.030 -2.263 1.00 31.12 O ATOM 450 CB CYS A 28 -4.472 11.315 -4.072 1.00 52.12 C ATOM 451 SG CYS A 28 -5.174 11.901 -5.630 1.00 2.42 S ATOM 0 H CYS A 28 -2.422 9.749 -4.368 1.00 31.14 H new ATOM 0 HA CYS A 28 -2.860 12.653 -4.545 1.00 63.54 H new ATOM 0 HB2 CYS A 28 -4.577 10.233 -3.994 1.00 52.12 H new ATOM 0 HB3 CYS A 28 -5.010 11.749 -3.229 1.00 52.12 H new ATOM 0 HG CYS A 28 -6.430 11.571 -5.691 1.00 2.42 H new ATOM 457 N LYS A 29 -2.748 10.953 -1.684 1.00 3.54 N ATOM 458 CA LYS A 29 -2.834 11.224 -0.247 1.00 21.32 C ATOM 459 C LYS A 29 -1.638 10.664 0.511 1.00 42.41 C ATOM 460 O LYS A 29 -1.292 9.487 0.422 1.00 43.44 O ATOM 461 CB LYS A 29 -4.200 10.786 0.310 1.00 15.33 C ATOM 462 CG LYS A 29 -4.543 9.294 0.176 1.00 24.14 C ATOM 463 CD LYS A 29 -5.992 9.092 -0.295 1.00 60.44 C ATOM 464 CE LYS A 29 -7.068 9.530 0.710 1.00 60.23 C ATOM 465 NZ LYS A 29 -8.386 9.713 0.060 1.00 20.25 N ATOM 0 H LYS A 29 -2.859 9.970 -1.932 1.00 3.54 H new ATOM 0 HA LYS A 29 -2.778 12.301 -0.091 1.00 21.32 H new ATOM 0 HB2 LYS A 29 -4.240 11.053 1.366 1.00 15.33 H new ATOM 0 HB3 LYS A 29 -4.976 11.362 -0.194 1.00 15.33 H new ATOM 0 HG2 LYS A 29 -3.860 8.824 -0.532 1.00 24.14 H new ATOM 0 HG3 LYS A 29 -4.398 8.798 1.136 1.00 24.14 H new ATOM 0 HD2 LYS A 29 -6.137 9.645 -1.223 1.00 60.44 H new ATOM 0 HD3 LYS A 29 -6.140 8.037 -0.526 1.00 60.44 H new ATOM 0 HE2 LYS A 29 -7.153 8.784 1.500 1.00 60.23 H new ATOM 0 HE3 LYS A 29 -6.764 10.463 1.184 1.00 60.23 H new ATOM 0 HZ1 LYS A 29 -9.142 9.554 0.757 1.00 20.25 H new ATOM 0 HZ2 LYS A 29 -8.457 10.681 -0.314 1.00 20.25 H new ATOM 0 HZ3 LYS A 29 -8.486 9.032 -0.720 1.00 20.25 H new ATOM 479 N LYS A 30 -1.019 11.537 1.311 1.00 63.12 N ATOM 480 CA LYS A 30 0.151 11.227 2.129 1.00 34.43 C ATOM 481 C LYS A 30 -0.066 10.037 3.067 1.00 13.45 C ATOM 482 O LYS A 30 0.911 9.340 3.355 1.00 4.24 O ATOM 483 CB LYS A 30 0.637 12.472 2.900 1.00 12.54 C ATOM 484 CG LYS A 30 -0.419 13.172 3.783 1.00 4.21 C ATOM 485 CD LYS A 30 -1.169 14.335 3.109 1.00 72.13 C ATOM 486 CE LYS A 30 -0.249 15.554 2.986 1.00 41.24 C ATOM 487 NZ LYS A 30 -0.810 16.610 2.123 1.00 12.14 N ATOM 0 H LYS A 30 -1.328 12.504 1.408 1.00 63.12 H new ATOM 0 HA LYS A 30 0.937 10.924 1.437 1.00 34.43 H new ATOM 0 HB2 LYS A 30 1.475 12.180 3.532 1.00 12.54 H new ATOM 0 HB3 LYS A 30 1.018 13.196 2.180 1.00 12.54 H new ATOM 0 HG2 LYS A 30 -1.148 12.430 4.107 1.00 4.21 H new ATOM 0 HG3 LYS A 30 0.073 13.549 4.680 1.00 4.21 H new ATOM 0 HD2 LYS A 30 -1.516 14.031 2.122 1.00 72.13 H new ATOM 0 HD3 LYS A 30 -2.053 14.594 3.692 1.00 72.13 H new ATOM 0 HE2 LYS A 30 -0.062 15.964 3.979 1.00 41.24 H new ATOM 0 HE3 LYS A 30 0.714 15.237 2.585 1.00 41.24 H new ATOM 0 HZ1 LYS A 30 -0.146 17.409 2.076 1.00 12.14 H new ATOM 0 HZ2 LYS A 30 -0.964 16.231 1.167 1.00 12.14 H new ATOM 0 HZ3 LYS A 30 -1.716 16.935 2.517 1.00 12.14 H new ATOM 501 N TYR A 31 -1.287 9.801 3.549 1.00 31.24 N ATOM 502 CA TYR A 31 -1.643 8.675 4.404 1.00 75.00 C ATOM 503 C TYR A 31 -3.160 8.464 4.366 1.00 24.34 C ATOM 504 O TYR A 31 -3.900 9.327 3.885 1.00 61.21 O ATOM 505 CB TYR A 31 -1.158 8.935 5.842 1.00 73.30 C ATOM 506 CG TYR A 31 -1.531 10.281 6.442 1.00 43.44 C ATOM 507 CD1 TYR A 31 -2.841 10.531 6.898 1.00 13.52 C ATOM 508 CD2 TYR A 31 -0.543 11.273 6.587 1.00 2.32 C ATOM 509 CE1 TYR A 31 -3.163 11.758 7.505 1.00 32.15 C ATOM 510 CE2 TYR A 31 -0.850 12.490 7.216 1.00 13.51 C ATOM 511 CZ TYR A 31 -2.161 12.737 7.677 1.00 53.14 C ATOM 512 OH TYR A 31 -2.416 13.869 8.376 1.00 0.24 O ATOM 0 H TYR A 31 -2.079 10.410 3.346 1.00 31.24 H new ATOM 0 HA TYR A 31 -1.157 7.770 4.040 1.00 75.00 H new ATOM 0 HB2 TYR A 31 -1.557 8.151 6.485 1.00 73.30 H new ATOM 0 HB3 TYR A 31 -0.072 8.841 5.860 1.00 73.30 H new ATOM 0 HD1 TYR A 31 -3.603 9.775 6.780 1.00 13.52 H new ATOM 0 HD2 TYR A 31 0.455 11.097 6.213 1.00 2.32 H new ATOM 0 HE1 TYR A 31 -4.172 11.950 7.838 1.00 32.15 H new ATOM 0 HE2 TYR A 31 -0.082 13.238 7.347 1.00 13.51 H new ATOM 0 HH TYR A 31 -1.613 14.430 8.395 1.00 0.24 H new ATOM 522 N LEU A 32 -3.632 7.350 4.927 1.00 0.31 N ATOM 523 CA LEU A 32 -5.041 6.971 4.996 1.00 34.35 C ATOM 524 C LEU A 32 -5.527 6.982 6.454 1.00 62.30 C ATOM 525 O LEU A 32 -4.906 6.355 7.314 1.00 62.42 O ATOM 526 CB LEU A 32 -5.204 5.564 4.396 1.00 4.42 C ATOM 527 CG LEU A 32 -4.769 5.396 2.928 1.00 52.33 C ATOM 528 CD1 LEU A 32 -4.872 3.922 2.526 1.00 74.24 C ATOM 529 CD2 LEU A 32 -5.630 6.223 1.972 1.00 20.12 C ATOM 0 H LEU A 32 -3.018 6.661 5.362 1.00 0.31 H new ATOM 0 HA LEU A 32 -5.640 7.686 4.432 1.00 34.35 H new ATOM 0 HB2 LEU A 32 -4.632 4.864 5.005 1.00 4.42 H new ATOM 0 HB3 LEU A 32 -6.252 5.276 4.478 1.00 4.42 H new ATOM 0 HG LEU A 32 -3.740 5.749 2.854 1.00 52.33 H new ATOM 0 HD11 LEU A 32 -4.564 3.806 1.487 1.00 74.24 H new ATOM 0 HD12 LEU A 32 -4.223 3.324 3.166 1.00 74.24 H new ATOM 0 HD13 LEU A 32 -5.903 3.585 2.638 1.00 74.24 H new ATOM 0 HD21 LEU A 32 -5.285 6.072 0.949 1.00 20.12 H new ATOM 0 HD22 LEU A 32 -6.670 5.908 2.055 1.00 20.12 H new ATOM 0 HD23 LEU A 32 -5.549 7.279 2.230 1.00 20.12 H new ATOM 541 N SER A 33 -6.623 7.692 6.731 1.00 40.24 N ATOM 542 CA SER A 33 -7.281 7.776 8.035 1.00 61.10 C ATOM 543 C SER A 33 -8.321 6.654 8.244 1.00 64.23 C ATOM 544 O SER A 33 -8.353 5.688 7.479 1.00 33.43 O ATOM 545 CB SER A 33 -7.874 9.181 8.188 1.00 23.05 C ATOM 546 OG SER A 33 -6.882 10.178 8.016 1.00 51.10 O ATOM 0 H SER A 33 -7.097 8.249 6.020 1.00 40.24 H new ATOM 0 HA SER A 33 -6.546 7.616 8.824 1.00 61.10 H new ATOM 0 HB2 SER A 33 -8.669 9.325 7.456 1.00 23.05 H new ATOM 0 HB3 SER A 33 -8.327 9.282 9.174 1.00 23.05 H new ATOM 0 HG SER A 33 -7.288 11.064 8.117 1.00 51.10 H new ATOM 552 N LEU A 34 -9.112 6.718 9.324 1.00 55.13 N ATOM 553 CA LEU A 34 -9.959 5.631 9.835 1.00 63.21 C ATOM 554 C LEU A 34 -11.171 5.339 8.949 1.00 31.13 C ATOM 555 O LEU A 34 -11.814 4.300 9.118 1.00 44.11 O ATOM 556 CB LEU A 34 -10.435 5.981 11.257 1.00 0.52 C ATOM 557 CG LEU A 34 -9.463 5.664 12.413 1.00 11.43 C ATOM 558 CD1 LEU A 34 -9.403 4.167 12.736 1.00 54.24 C ATOM 559 CD2 LEU A 34 -8.036 6.175 12.195 1.00 35.31 C ATOM 0 H LEU A 34 -9.182 7.564 9.889 1.00 55.13 H new ATOM 0 HA LEU A 34 -9.348 4.728 9.839 1.00 63.21 H new ATOM 0 HB2 LEU A 34 -10.662 7.047 11.287 1.00 0.52 H new ATOM 0 HB3 LEU A 34 -11.369 5.451 11.443 1.00 0.52 H new ATOM 0 HG LEU A 34 -9.886 6.207 13.258 1.00 11.43 H new ATOM 0 HD11 LEU A 34 -8.705 3.999 13.556 1.00 54.24 H new ATOM 0 HD12 LEU A 34 -10.394 3.817 13.026 1.00 54.24 H new ATOM 0 HD13 LEU A 34 -9.068 3.618 11.856 1.00 54.24 H new ATOM 0 HD21 LEU A 34 -7.419 5.910 13.054 1.00 35.31 H new ATOM 0 HD22 LEU A 34 -7.620 5.721 11.296 1.00 35.31 H new ATOM 0 HD23 LEU A 34 -8.051 7.259 12.080 1.00 35.31 H new ATOM 571 N THR A 35 -11.529 6.237 8.039 1.00 2.55 N ATOM 572 CA THR A 35 -12.509 5.985 6.998 1.00 12.53 C ATOM 573 C THR A 35 -11.744 5.599 5.733 1.00 20.11 C ATOM 574 O THR A 35 -12.002 4.537 5.180 1.00 52.14 O ATOM 575 CB THR A 35 -13.419 7.211 6.837 1.00 63.00 C ATOM 576 OG1 THR A 35 -14.030 7.524 8.079 1.00 23.13 O ATOM 577 CG2 THR A 35 -14.536 6.942 5.832 1.00 23.35 C ATOM 0 H THR A 35 -11.137 7.178 8.006 1.00 2.55 H new ATOM 0 HA THR A 35 -13.177 5.160 7.245 1.00 12.53 H new ATOM 0 HB THR A 35 -12.797 8.034 6.486 1.00 63.00 H new ATOM 0 HG1 THR A 35 -14.608 8.308 7.971 1.00 23.13 H new ATOM 0 HG21 THR A 35 -15.164 7.828 5.740 1.00 23.35 H new ATOM 0 HG22 THR A 35 -14.102 6.702 4.861 1.00 23.35 H new ATOM 0 HG23 THR A 35 -15.141 6.103 6.176 1.00 23.35 H new ATOM 585 N GLU A 36 -10.755 6.392 5.315 1.00 53.44 N ATOM 586 CA GLU A 36 -9.985 6.184 4.090 1.00 60.11 C ATOM 587 C GLU A 36 -9.488 4.736 3.998 1.00 22.31 C ATOM 588 O GLU A 36 -9.851 3.995 3.091 1.00 72.24 O ATOM 589 CB GLU A 36 -8.802 7.173 3.998 1.00 34.42 C ATOM 590 CG GLU A 36 -9.074 8.608 4.467 1.00 71.21 C ATOM 591 CD GLU A 36 -10.319 9.236 3.854 1.00 41.44 C ATOM 592 OE1 GLU A 36 -10.253 9.699 2.689 1.00 23.22 O ATOM 593 OE2 GLU A 36 -11.366 9.226 4.531 1.00 34.41 O ATOM 0 H GLU A 36 -10.461 7.219 5.835 1.00 53.44 H new ATOM 0 HA GLU A 36 -10.647 6.374 3.245 1.00 60.11 H new ATOM 0 HB2 GLU A 36 -7.976 6.773 4.585 1.00 34.42 H new ATOM 0 HB3 GLU A 36 -8.468 7.210 2.961 1.00 34.42 H new ATOM 0 HG2 GLU A 36 -9.175 8.611 5.552 1.00 71.21 H new ATOM 0 HG3 GLU A 36 -8.211 9.228 4.225 1.00 71.21 H new ATOM 600 N ARG A 37 -8.685 4.307 4.974 1.00 61.41 N ATOM 601 CA ARG A 37 -8.042 2.997 4.984 1.00 75.41 C ATOM 602 C ARG A 37 -9.091 1.882 5.055 1.00 41.43 C ATOM 603 O ARG A 37 -8.843 0.790 4.545 1.00 34.32 O ATOM 604 CB ARG A 37 -7.066 2.939 6.178 1.00 44.10 C ATOM 605 CG ARG A 37 -5.740 2.190 5.938 1.00 23.01 C ATOM 606 CD ARG A 37 -5.003 1.959 7.271 1.00 4.24 C ATOM 607 NE ARG A 37 -5.748 1.030 8.138 1.00 11.22 N ATOM 608 CZ ARG A 37 -5.706 0.947 9.471 1.00 24.05 C ATOM 609 NH1 ARG A 37 -4.751 1.553 10.169 1.00 54.40 N ATOM 610 NH2 ARG A 37 -6.620 0.226 10.106 1.00 74.20 N ATOM 0 H ARG A 37 -8.461 4.872 5.793 1.00 61.41 H new ATOM 0 HA ARG A 37 -7.483 2.847 4.061 1.00 75.41 H new ATOM 0 HB2 ARG A 37 -6.833 3.960 6.480 1.00 44.10 H new ATOM 0 HB3 ARG A 37 -7.579 2.468 7.017 1.00 44.10 H new ATOM 0 HG2 ARG A 37 -5.938 1.233 5.454 1.00 23.01 H new ATOM 0 HG3 ARG A 37 -5.108 2.765 5.261 1.00 23.01 H new ATOM 0 HD2 ARG A 37 -4.008 1.559 7.075 1.00 4.24 H new ATOM 0 HD3 ARG A 37 -4.868 2.911 7.785 1.00 4.24 H new ATOM 0 HE ARG A 37 -6.369 0.373 7.665 1.00 11.22 H new ATOM 0 HH11 ARG A 37 -4.032 2.094 9.688 1.00 54.40 H new ATOM 0 HH12 ARG A 37 -4.737 1.477 11.186 1.00 54.40 H new ATOM 0 HH21 ARG A 37 -7.345 -0.258 9.577 1.00 74.20 H new ATOM 0 HH22 ARG A 37 -6.598 0.156 11.123 1.00 74.20 H new ATOM 624 N SER A 38 -10.227 2.140 5.704 1.00 72.01 N ATOM 625 CA SER A 38 -11.336 1.211 5.847 1.00 44.32 C ATOM 626 C SER A 38 -11.992 0.971 4.481 1.00 15.44 C ATOM 627 O SER A 38 -12.257 -0.182 4.126 1.00 11.53 O ATOM 628 CB SER A 38 -12.309 1.807 6.876 1.00 42.14 C ATOM 629 OG SER A 38 -13.345 0.921 7.246 1.00 43.50 O ATOM 0 H SER A 38 -10.401 3.036 6.159 1.00 72.01 H new ATOM 0 HA SER A 38 -11.002 0.237 6.204 1.00 44.32 H new ATOM 0 HB2 SER A 38 -11.752 2.096 7.767 1.00 42.14 H new ATOM 0 HB3 SER A 38 -12.748 2.717 6.466 1.00 42.14 H new ATOM 0 HG SER A 38 -13.928 1.356 7.902 1.00 43.50 H new ATOM 635 N GLN A 39 -12.253 2.036 3.716 1.00 41.34 N ATOM 636 CA GLN A 39 -12.849 1.978 2.386 1.00 60.01 C ATOM 637 C GLN A 39 -11.946 1.163 1.462 1.00 63.34 C ATOM 638 O GLN A 39 -12.364 0.113 0.984 1.00 71.32 O ATOM 639 CB GLN A 39 -13.068 3.401 1.847 1.00 63.33 C ATOM 640 CG GLN A 39 -14.136 4.188 2.631 1.00 64.11 C ATOM 641 CD GLN A 39 -14.184 5.683 2.293 1.00 14.55 C ATOM 642 OE1 GLN A 39 -15.212 6.343 2.443 1.00 63.33 O ATOM 643 NE2 GLN A 39 -13.077 6.300 1.915 1.00 73.00 N ATOM 0 H GLN A 39 -12.048 2.988 4.018 1.00 41.34 H new ATOM 0 HA GLN A 39 -13.821 1.488 2.436 1.00 60.01 H new ATOM 0 HB2 GLN A 39 -12.125 3.946 1.883 1.00 63.33 H new ATOM 0 HB3 GLN A 39 -13.363 3.345 0.799 1.00 63.33 H new ATOM 0 HG2 GLN A 39 -15.114 3.750 2.432 1.00 64.11 H new ATOM 0 HG3 GLN A 39 -13.946 4.073 3.698 1.00 64.11 H new ATOM 0 HE21 GLN A 39 -12.216 5.769 1.786 1.00 73.00 H new ATOM 0 HE22 GLN A 39 -13.084 7.307 1.753 1.00 73.00 H new ATOM 652 N ILE A 40 -10.682 1.570 1.286 1.00 33.44 N ATOM 653 CA ILE A 40 -9.761 0.962 0.314 1.00 52.51 C ATOM 654 C ILE A 40 -9.450 -0.505 0.662 1.00 23.12 C ATOM 655 O ILE A 40 -8.949 -1.256 -0.167 1.00 52.40 O ATOM 656 CB ILE A 40 -8.491 1.852 0.172 1.00 52.53 C ATOM 657 CG1 ILE A 40 -8.801 3.344 -0.100 1.00 21.34 C ATOM 658 CG2 ILE A 40 -7.533 1.377 -0.935 1.00 21.02 C ATOM 659 CD1 ILE A 40 -9.910 3.569 -1.124 1.00 3.21 C ATOM 0 H ILE A 40 -10.266 2.335 1.817 1.00 33.44 H new ATOM 0 HA ILE A 40 -10.242 0.923 -0.664 1.00 52.51 H new ATOM 0 HB ILE A 40 -8.014 1.750 1.147 1.00 52.53 H new ATOM 0 HG12 ILE A 40 -9.083 3.823 0.838 1.00 21.34 H new ATOM 0 HG13 ILE A 40 -7.893 3.836 -0.449 1.00 21.34 H new ATOM 0 HG21 ILE A 40 -6.670 2.042 -0.979 1.00 21.02 H new ATOM 0 HG22 ILE A 40 -7.199 0.363 -0.717 1.00 21.02 H new ATOM 0 HG23 ILE A 40 -8.050 1.390 -1.894 1.00 21.02 H new ATOM 0 HD11 ILE A 40 -10.068 4.639 -1.260 1.00 3.21 H new ATOM 0 HD12 ILE A 40 -9.623 3.121 -2.075 1.00 3.21 H new ATOM 0 HD13 ILE A 40 -10.832 3.108 -0.769 1.00 3.21 H new ATOM 671 N ALA A 41 -9.781 -0.943 1.874 1.00 43.31 N ATOM 672 CA ALA A 41 -9.683 -2.338 2.286 1.00 32.05 C ATOM 673 C ALA A 41 -10.927 -3.100 1.870 1.00 55.11 C ATOM 674 O ALA A 41 -10.834 -4.107 1.164 1.00 13.12 O ATOM 675 CB ALA A 41 -9.435 -2.434 3.796 1.00 44.21 C ATOM 0 H ALA A 41 -10.130 -0.327 2.608 1.00 43.31 H new ATOM 0 HA ALA A 41 -8.832 -2.798 1.784 1.00 32.05 H new ATOM 0 HB1 ALA A 41 -9.364 -3.482 4.087 1.00 44.21 H new ATOM 0 HB2 ALA A 41 -8.504 -1.925 4.045 1.00 44.21 H new ATOM 0 HB3 ALA A 41 -10.260 -1.964 4.331 1.00 44.21 H new ATOM 681 N HIS A 42 -12.091 -2.642 2.326 1.00 3.24 N ATOM 682 CA HIS A 42 -13.335 -3.355 2.111 1.00 1.31 C ATOM 683 C HIS A 42 -13.721 -3.353 0.631 1.00 52.04 C ATOM 684 O HIS A 42 -14.205 -4.369 0.138 1.00 55.02 O ATOM 685 CB HIS A 42 -14.401 -2.735 3.015 1.00 62.23 C ATOM 686 CG HIS A 42 -15.720 -3.451 2.986 1.00 60.43 C ATOM 687 ND1 HIS A 42 -16.063 -4.565 3.718 1.00 31.11 N ATOM 688 CD2 HIS A 42 -16.801 -3.088 2.236 1.00 0.31 C ATOM 689 CE1 HIS A 42 -17.338 -4.857 3.415 1.00 44.43 C ATOM 690 NE2 HIS A 42 -17.830 -3.995 2.510 1.00 24.14 N ATOM 0 H HIS A 42 -12.192 -1.773 2.850 1.00 3.24 H new ATOM 0 HA HIS A 42 -13.228 -4.406 2.378 1.00 1.31 H new ATOM 0 HB2 HIS A 42 -14.030 -2.721 4.040 1.00 62.23 H new ATOM 0 HB3 HIS A 42 -14.556 -1.698 2.718 1.00 62.23 H new ATOM 0 HD2 HIS A 42 -16.853 -2.252 1.554 1.00 0.31 H new ATOM 0 HE1 HIS A 42 -17.895 -5.677 3.843 1.00 44.43 H new ATOM 0 HE2 HIS A 42 -18.766 -4.001 2.104 1.00 24.14 H new ATOM 698 N ALA A 43 -13.406 -2.281 -0.106 1.00 22.44 N ATOM 699 CA ALA A 43 -13.621 -2.179 -1.550 1.00 42.13 C ATOM 700 C ALA A 43 -12.847 -3.239 -2.343 1.00 43.20 C ATOM 701 O ALA A 43 -13.160 -3.505 -3.504 1.00 0.25 O ATOM 702 CB ALA A 43 -13.182 -0.790 -2.023 1.00 14.21 C ATOM 0 H ALA A 43 -12.985 -1.443 0.296 1.00 22.44 H new ATOM 0 HA ALA A 43 -14.683 -2.344 -1.732 1.00 42.13 H new ATOM 0 HB1 ALA A 43 -13.339 -0.705 -3.098 1.00 14.21 H new ATOM 0 HB2 ALA A 43 -13.769 -0.028 -1.510 1.00 14.21 H new ATOM 0 HB3 ALA A 43 -12.125 -0.646 -1.798 1.00 14.21 H new ATOM 708 N LEU A 44 -11.824 -3.840 -1.733 1.00 33.12 N ATOM 709 CA LEU A 44 -10.948 -4.837 -2.336 1.00 73.50 C ATOM 710 C LEU A 44 -11.046 -6.161 -1.558 1.00 40.20 C ATOM 711 O LEU A 44 -10.251 -7.076 -1.779 1.00 24.45 O ATOM 712 CB LEU A 44 -9.514 -4.273 -2.392 1.00 31.35 C ATOM 713 CG LEU A 44 -9.374 -2.900 -3.087 1.00 44.31 C ATOM 714 CD1 LEU A 44 -7.927 -2.403 -3.013 1.00 74.32 C ATOM 715 CD2 LEU A 44 -9.817 -2.944 -4.555 1.00 61.10 C ATOM 0 H LEU A 44 -11.576 -3.634 -0.765 1.00 33.12 H new ATOM 0 HA LEU A 44 -11.255 -5.056 -3.359 1.00 73.50 H new ATOM 0 HB2 LEU A 44 -9.134 -4.187 -1.374 1.00 31.35 H new ATOM 0 HB3 LEU A 44 -8.878 -4.991 -2.910 1.00 31.35 H new ATOM 0 HG LEU A 44 -10.030 -2.212 -2.554 1.00 44.31 H new ATOM 0 HD11 LEU A 44 -7.849 -1.435 -3.508 1.00 74.32 H new ATOM 0 HD12 LEU A 44 -7.630 -2.302 -1.969 1.00 74.32 H new ATOM 0 HD13 LEU A 44 -7.271 -3.118 -3.509 1.00 74.32 H new ATOM 0 HD21 LEU A 44 -9.700 -1.956 -5.000 1.00 61.10 H new ATOM 0 HD22 LEU A 44 -9.203 -3.662 -5.099 1.00 61.10 H new ATOM 0 HD23 LEU A 44 -10.863 -3.245 -4.611 1.00 61.10 H new ATOM 727 N LYS A 45 -12.006 -6.263 -0.629 1.00 42.33 N ATOM 728 CA LYS A 45 -12.264 -7.358 0.305 1.00 2.43 C ATOM 729 C LYS A 45 -11.095 -7.747 1.219 1.00 51.54 C ATOM 730 O LYS A 45 -11.238 -8.668 2.026 1.00 2.43 O ATOM 731 CB LYS A 45 -12.853 -8.557 -0.452 1.00 61.44 C ATOM 732 CG LYS A 45 -13.984 -9.216 0.348 1.00 4.41 C ATOM 733 CD LYS A 45 -14.605 -10.367 -0.444 1.00 14.22 C ATOM 734 CE LYS A 45 -15.664 -11.071 0.407 1.00 31.22 C ATOM 735 NZ LYS A 45 -15.971 -12.417 -0.114 1.00 40.32 N ATOM 0 H LYS A 45 -12.682 -5.509 -0.504 1.00 42.33 H new ATOM 0 HA LYS A 45 -12.999 -6.980 1.015 1.00 2.43 H new ATOM 0 HB2 LYS A 45 -13.232 -8.229 -1.420 1.00 61.44 H new ATOM 0 HB3 LYS A 45 -12.069 -9.288 -0.648 1.00 61.44 H new ATOM 0 HG2 LYS A 45 -13.597 -9.588 1.297 1.00 4.41 H new ATOM 0 HG3 LYS A 45 -14.749 -8.476 0.584 1.00 4.41 H new ATOM 0 HD2 LYS A 45 -15.056 -9.988 -1.361 1.00 14.22 H new ATOM 0 HD3 LYS A 45 -13.832 -11.076 -0.739 1.00 14.22 H new ATOM 0 HE2 LYS A 45 -15.312 -11.150 1.436 1.00 31.22 H new ATOM 0 HE3 LYS A 45 -16.574 -10.471 0.426 1.00 31.22 H new ATOM 0 HZ1 LYS A 45 -16.692 -12.865 0.486 1.00 40.32 H new ATOM 0 HZ2 LYS A 45 -16.330 -12.339 -1.087 1.00 40.32 H new ATOM 0 HZ3 LYS A 45 -15.107 -12.996 -0.109 1.00 40.32 H new ATOM 749 N LEU A 46 -9.972 -7.041 1.176 1.00 60.02 N ATOM 750 CA LEU A 46 -8.771 -7.374 1.940 1.00 34.31 C ATOM 751 C LEU A 46 -8.970 -7.061 3.431 1.00 41.40 C ATOM 752 O LEU A 46 -9.937 -6.392 3.820 1.00 21.03 O ATOM 753 CB LEU A 46 -7.571 -6.634 1.324 1.00 60.44 C ATOM 754 CG LEU A 46 -7.049 -7.334 0.043 1.00 74.32 C ATOM 755 CD1 LEU A 46 -6.580 -6.295 -0.970 1.00 62.23 C ATOM 756 CD2 LEU A 46 -5.881 -8.291 0.323 1.00 64.03 C ATOM 0 H LEU A 46 -9.866 -6.206 0.600 1.00 60.02 H new ATOM 0 HA LEU A 46 -8.570 -8.444 1.884 1.00 34.31 H new ATOM 0 HB2 LEU A 46 -7.861 -5.611 1.085 1.00 60.44 H new ATOM 0 HB3 LEU A 46 -6.767 -6.575 2.057 1.00 60.44 H new ATOM 0 HG LEU A 46 -7.883 -7.915 -0.350 1.00 74.32 H new ATOM 0 HD11 LEU A 46 -6.216 -6.798 -1.865 1.00 62.23 H new ATOM 0 HD12 LEU A 46 -7.412 -5.643 -1.234 1.00 62.23 H new ATOM 0 HD13 LEU A 46 -5.776 -5.700 -0.536 1.00 62.23 H new ATOM 0 HD21 LEU A 46 -5.557 -8.752 -0.610 1.00 64.03 H new ATOM 0 HD22 LEU A 46 -5.052 -7.735 0.760 1.00 64.03 H new ATOM 0 HD23 LEU A 46 -6.204 -9.066 1.018 1.00 64.03 H new ATOM 768 N SER A 47 -8.057 -7.528 4.293 1.00 71.12 N ATOM 769 CA SER A 47 -7.963 -7.010 5.658 1.00 60.44 C ATOM 770 C SER A 47 -7.551 -5.548 5.569 1.00 35.45 C ATOM 771 O SER A 47 -6.889 -5.136 4.614 1.00 55.13 O ATOM 772 CB SER A 47 -6.944 -7.777 6.517 1.00 15.14 C ATOM 773 OG SER A 47 -7.114 -7.517 7.899 1.00 53.42 O ATOM 0 H SER A 47 -7.380 -8.257 4.069 1.00 71.12 H new ATOM 0 HA SER A 47 -8.933 -7.130 6.141 1.00 60.44 H new ATOM 0 HB2 SER A 47 -7.047 -8.847 6.334 1.00 15.14 H new ATOM 0 HB3 SER A 47 -5.934 -7.498 6.217 1.00 15.14 H new ATOM 0 HG SER A 47 -6.450 -8.023 8.411 1.00 53.42 H new ATOM 779 N GLU A 48 -7.833 -4.799 6.626 1.00 33.05 N ATOM 780 CA GLU A 48 -7.329 -3.454 6.788 1.00 75.10 C ATOM 781 C GLU A 48 -5.808 -3.422 6.689 1.00 32.23 C ATOM 782 O GLU A 48 -5.235 -2.535 6.049 1.00 12.15 O ATOM 783 CB GLU A 48 -7.732 -2.927 8.158 1.00 24.21 C ATOM 784 CG GLU A 48 -9.192 -2.495 8.252 1.00 3.34 C ATOM 785 CD GLU A 48 -9.380 -1.921 9.650 1.00 21.34 C ATOM 786 OE1 GLU A 48 -9.485 -2.709 10.618 1.00 24.31 O ATOM 787 OE2 GLU A 48 -9.250 -0.687 9.835 1.00 13.32 O ATOM 0 H GLU A 48 -8.422 -5.115 7.397 1.00 33.05 H new ATOM 0 HA GLU A 48 -7.750 -2.836 5.995 1.00 75.10 H new ATOM 0 HB2 GLU A 48 -7.544 -3.700 8.903 1.00 24.21 H new ATOM 0 HB3 GLU A 48 -7.096 -2.079 8.411 1.00 24.21 H new ATOM 0 HG2 GLU A 48 -9.427 -1.750 7.491 1.00 3.34 H new ATOM 0 HG3 GLU A 48 -9.859 -3.341 8.086 1.00 3.34 H new ATOM 794 N VAL A 49 -5.158 -4.379 7.355 1.00 35.01 N ATOM 795 CA VAL A 49 -3.714 -4.351 7.543 1.00 61.13 C ATOM 796 C VAL A 49 -3.008 -4.653 6.219 1.00 14.41 C ATOM 797 O VAL A 49 -1.981 -4.041 5.938 1.00 54.24 O ATOM 798 CB VAL A 49 -3.339 -5.301 8.701 1.00 52.42 C ATOM 799 CG1 VAL A 49 -1.829 -5.548 8.791 1.00 35.15 C ATOM 800 CG2 VAL A 49 -3.831 -4.714 10.036 1.00 40.10 C ATOM 0 H VAL A 49 -5.617 -5.187 7.774 1.00 35.01 H new ATOM 0 HA VAL A 49 -3.371 -3.358 7.834 1.00 61.13 H new ATOM 0 HB VAL A 49 -3.823 -6.257 8.499 1.00 52.42 H new ATOM 0 HG11 VAL A 49 -1.619 -6.222 9.621 1.00 35.15 H new ATOM 0 HG12 VAL A 49 -1.478 -5.997 7.862 1.00 35.15 H new ATOM 0 HG13 VAL A 49 -1.314 -4.601 8.954 1.00 35.15 H new ATOM 0 HG21 VAL A 49 -3.564 -5.388 10.850 1.00 40.10 H new ATOM 0 HG22 VAL A 49 -3.364 -3.743 10.201 1.00 40.10 H new ATOM 0 HG23 VAL A 49 -4.914 -4.595 10.004 1.00 40.10 H new ATOM 810 N GLN A 50 -3.596 -5.499 5.371 1.00 61.32 N ATOM 811 CA GLN A 50 -3.077 -5.799 4.045 1.00 41.44 C ATOM 812 C GLN A 50 -2.838 -4.493 3.273 1.00 73.24 C ATOM 813 O GLN A 50 -1.752 -4.285 2.731 1.00 63.04 O ATOM 814 CB GLN A 50 -4.076 -6.704 3.311 1.00 60.30 C ATOM 815 CG GLN A 50 -4.297 -8.083 3.953 1.00 75.43 C ATOM 816 CD GLN A 50 -3.127 -9.018 3.701 1.00 12.32 C ATOM 817 OE1 GLN A 50 -2.042 -8.821 4.238 1.00 54.50 O ATOM 818 NE2 GLN A 50 -3.313 -10.021 2.867 1.00 24.25 N ATOM 0 H GLN A 50 -4.457 -5.999 5.593 1.00 61.32 H new ATOM 0 HA GLN A 50 -2.124 -6.322 4.123 1.00 41.44 H new ATOM 0 HB2 GLN A 50 -5.035 -6.189 3.253 1.00 60.30 H new ATOM 0 HB3 GLN A 50 -3.729 -6.848 2.288 1.00 60.30 H new ATOM 0 HG2 GLN A 50 -4.443 -7.965 5.027 1.00 75.43 H new ATOM 0 HG3 GLN A 50 -5.209 -8.527 3.555 1.00 75.43 H new ATOM 0 HE21 GLN A 50 -4.226 -10.162 2.434 1.00 24.25 H new ATOM 0 HE22 GLN A 50 -2.544 -10.657 2.654 1.00 24.25 H new ATOM 827 N VAL A 51 -3.829 -3.592 3.259 1.00 43.32 N ATOM 828 CA VAL A 51 -3.734 -2.309 2.566 1.00 0.33 C ATOM 829 C VAL A 51 -2.628 -1.457 3.177 1.00 43.44 C ATOM 830 O VAL A 51 -1.807 -0.912 2.437 1.00 11.15 O ATOM 831 CB VAL A 51 -5.091 -1.581 2.576 1.00 55.10 C ATOM 832 CG1 VAL A 51 -5.057 -0.291 1.745 1.00 64.02 C ATOM 833 CG2 VAL A 51 -6.187 -2.488 2.009 1.00 44.33 C ATOM 0 H VAL A 51 -4.721 -3.737 3.731 1.00 43.32 H new ATOM 0 HA VAL A 51 -3.473 -2.491 1.523 1.00 0.33 H new ATOM 0 HB VAL A 51 -5.303 -1.327 3.615 1.00 55.10 H new ATOM 0 HG11 VAL A 51 -6.034 0.190 1.780 1.00 64.02 H new ATOM 0 HG12 VAL A 51 -4.305 0.385 2.153 1.00 64.02 H new ATOM 0 HG13 VAL A 51 -4.807 -0.530 0.711 1.00 64.02 H new ATOM 0 HG21 VAL A 51 -7.140 -1.959 2.023 1.00 44.33 H new ATOM 0 HG22 VAL A 51 -5.939 -2.762 0.984 1.00 44.33 H new ATOM 0 HG23 VAL A 51 -6.264 -3.390 2.617 1.00 44.33 H new ATOM 843 N LYS A 52 -2.571 -1.342 4.509 1.00 24.44 N ATOM 844 CA LYS A 52 -1.589 -0.468 5.141 1.00 74.14 C ATOM 845 C LYS A 52 -0.173 -0.972 4.863 1.00 35.32 C ATOM 846 O LYS A 52 0.751 -0.165 4.783 1.00 52.21 O ATOM 847 CB LYS A 52 -1.903 -0.259 6.632 1.00 43.13 C ATOM 848 CG LYS A 52 -1.178 -1.140 7.640 1.00 75.24 C ATOM 849 CD LYS A 52 -1.857 -0.931 9.000 1.00 11.45 C ATOM 850 CE LYS A 52 -1.259 -1.901 10.000 1.00 11.55 C ATOM 851 NZ LYS A 52 -1.699 -1.635 11.388 1.00 2.51 N ATOM 0 H LYS A 52 -3.184 -1.836 5.157 1.00 24.44 H new ATOM 0 HA LYS A 52 -1.650 0.526 4.697 1.00 74.14 H new ATOM 0 HB2 LYS A 52 -1.685 0.780 6.878 1.00 43.13 H new ATOM 0 HB3 LYS A 52 -2.975 -0.402 6.772 1.00 43.13 H new ATOM 0 HG2 LYS A 52 -1.229 -2.187 7.342 1.00 75.24 H new ATOM 0 HG3 LYS A 52 -0.122 -0.875 7.693 1.00 75.24 H new ATOM 0 HD2 LYS A 52 -1.715 0.095 9.339 1.00 11.45 H new ATOM 0 HD3 LYS A 52 -2.932 -1.093 8.914 1.00 11.45 H new ATOM 0 HE2 LYS A 52 -1.537 -2.918 9.724 1.00 11.55 H new ATOM 0 HE3 LYS A 52 -0.172 -1.843 9.951 1.00 11.55 H new ATOM 0 HZ1 LYS A 52 -1.261 -2.326 12.030 1.00 2.51 H new ATOM 0 HZ2 LYS A 52 -1.412 -0.675 11.665 1.00 2.51 H new ATOM 0 HZ3 LYS A 52 -2.734 -1.717 11.446 1.00 2.51 H new ATOM 865 N ILE A 53 0.022 -2.284 4.701 1.00 24.02 N ATOM 866 CA ILE A 53 1.318 -2.831 4.328 1.00 74.04 C ATOM 867 C ILE A 53 1.622 -2.498 2.861 1.00 74.21 C ATOM 868 O ILE A 53 2.767 -2.164 2.560 1.00 52.20 O ATOM 869 CB ILE A 53 1.410 -4.346 4.624 1.00 64.21 C ATOM 870 CG1 ILE A 53 1.210 -4.660 6.124 1.00 24.14 C ATOM 871 CG2 ILE A 53 2.810 -4.859 4.230 1.00 1.32 C ATOM 872 CD1 ILE A 53 0.787 -6.114 6.359 1.00 72.02 C ATOM 0 H ILE A 53 -0.709 -2.985 4.824 1.00 24.02 H new ATOM 0 HA ILE A 53 2.085 -2.362 4.944 1.00 74.04 H new ATOM 0 HB ILE A 53 0.622 -4.833 4.050 1.00 64.21 H new ATOM 0 HG12 ILE A 53 2.137 -4.462 6.662 1.00 24.14 H new ATOM 0 HG13 ILE A 53 0.453 -3.992 6.536 1.00 24.14 H new ATOM 0 HG21 ILE A 53 2.878 -5.927 4.438 1.00 1.32 H new ATOM 0 HG22 ILE A 53 2.975 -4.685 3.167 1.00 1.32 H new ATOM 0 HG23 ILE A 53 3.568 -4.328 4.807 1.00 1.32 H new ATOM 0 HD11 ILE A 53 0.659 -6.287 7.427 1.00 72.02 H new ATOM 0 HD12 ILE A 53 -0.154 -6.307 5.844 1.00 72.02 H new ATOM 0 HD13 ILE A 53 1.555 -6.783 5.973 1.00 72.02 H new ATOM 884 N TRP A 54 0.664 -2.589 1.935 1.00 63.24 N ATOM 885 CA TRP A 54 0.951 -2.273 0.538 1.00 61.42 C ATOM 886 C TRP A 54 1.339 -0.803 0.397 1.00 33.32 C ATOM 887 O TRP A 54 2.406 -0.504 -0.138 1.00 61.41 O ATOM 888 CB TRP A 54 -0.228 -2.634 -0.370 1.00 15.55 C ATOM 889 CG TRP A 54 0.138 -2.798 -1.815 1.00 3.32 C ATOM 890 CD1 TRP A 54 0.294 -3.992 -2.425 1.00 4.25 C ATOM 891 CD2 TRP A 54 0.356 -1.788 -2.854 1.00 34.12 C ATOM 892 NE1 TRP A 54 0.540 -3.803 -3.768 1.00 63.32 N ATOM 893 CE2 TRP A 54 0.609 -2.465 -4.086 1.00 4.22 C ATOM 894 CE3 TRP A 54 0.300 -0.376 -2.908 1.00 55.10 C ATOM 895 CZ2 TRP A 54 0.826 -1.781 -5.290 1.00 51.13 C ATOM 896 CZ3 TRP A 54 0.494 0.321 -4.118 1.00 63.00 C ATOM 897 CH2 TRP A 54 0.782 -0.380 -5.301 1.00 1.23 C ATOM 0 H TRP A 54 -0.297 -2.873 2.123 1.00 63.24 H new ATOM 0 HA TRP A 54 1.797 -2.880 0.216 1.00 61.42 H new ATOM 0 HB2 TRP A 54 -0.677 -3.561 -0.013 1.00 15.55 H new ATOM 0 HB3 TRP A 54 -0.989 -1.858 -0.285 1.00 15.55 H new ATOM 0 HD1 TRP A 54 0.235 -4.952 -1.934 1.00 4.25 H new ATOM 0 HE1 TRP A 54 0.656 -4.560 -4.442 1.00 63.32 H new ATOM 0 HE3 TRP A 54 0.104 0.180 -2.003 1.00 55.10 H new ATOM 0 HZ2 TRP A 54 1.025 -2.328 -6.200 1.00 51.13 H new ATOM 0 HZ3 TRP A 54 0.421 1.398 -4.136 1.00 63.00 H new ATOM 0 HH2 TRP A 54 0.969 0.160 -6.218 1.00 1.23 H new ATOM 908 N PHE A 55 0.504 0.105 0.913 1.00 12.42 N ATOM 909 CA PHE A 55 0.724 1.545 0.829 1.00 64.22 C ATOM 910 C PHE A 55 2.100 1.913 1.389 1.00 41.34 C ATOM 911 O PHE A 55 2.813 2.690 0.749 1.00 72.31 O ATOM 912 CB PHE A 55 -0.423 2.304 1.523 1.00 43.33 C ATOM 913 CG PHE A 55 -1.550 2.715 0.591 1.00 0.15 C ATOM 914 CD1 PHE A 55 -2.581 1.806 0.297 1.00 63.41 C ATOM 915 CD2 PHE A 55 -1.589 4.012 0.036 1.00 42.43 C ATOM 916 CE1 PHE A 55 -3.654 2.195 -0.522 1.00 24.22 C ATOM 917 CE2 PHE A 55 -2.655 4.390 -0.805 1.00 44.40 C ATOM 918 CZ PHE A 55 -3.687 3.481 -1.083 1.00 21.01 C ATOM 0 H PHE A 55 -0.353 -0.147 1.406 1.00 12.42 H new ATOM 0 HA PHE A 55 0.720 1.849 -0.218 1.00 64.22 H new ATOM 0 HB2 PHE A 55 -0.832 1.677 2.315 1.00 43.33 H new ATOM 0 HB3 PHE A 55 -0.017 3.196 2.000 1.00 43.33 H new ATOM 0 HD1 PHE A 55 -2.548 0.805 0.702 1.00 63.41 H new ATOM 0 HD2 PHE A 55 -0.800 4.716 0.256 1.00 42.43 H new ATOM 0 HE1 PHE A 55 -4.457 1.501 -0.721 1.00 24.22 H new ATOM 0 HE2 PHE A 55 -2.677 5.380 -1.236 1.00 44.40 H new ATOM 0 HZ PHE A 55 -4.504 3.770 -1.727 1.00 21.01 H new ATOM 928 N GLN A 56 2.505 1.368 2.544 1.00 40.13 N ATOM 929 CA GLN A 56 3.821 1.675 3.103 1.00 71.41 C ATOM 930 C GLN A 56 4.961 1.113 2.250 1.00 1.55 C ATOM 931 O GLN A 56 5.928 1.822 1.972 1.00 55.24 O ATOM 932 CB GLN A 56 3.925 1.244 4.568 1.00 41.34 C ATOM 933 CG GLN A 56 4.078 -0.238 4.834 1.00 15.53 C ATOM 934 CD GLN A 56 3.982 -0.534 6.319 1.00 4.13 C ATOM 935 OE1 GLN A 56 4.968 -0.546 7.048 1.00 0.25 O ATOM 936 NE2 GLN A 56 2.776 -0.738 6.805 1.00 31.22 N ATOM 0 H GLN A 56 1.946 0.721 3.101 1.00 40.13 H new ATOM 0 HA GLN A 56 3.931 2.759 3.081 1.00 71.41 H new ATOM 0 HB2 GLN A 56 4.776 1.759 5.014 1.00 41.34 H new ATOM 0 HB3 GLN A 56 3.033 1.592 5.089 1.00 41.34 H new ATOM 0 HG2 GLN A 56 3.305 -0.789 4.298 1.00 15.53 H new ATOM 0 HG3 GLN A 56 5.039 -0.583 4.452 1.00 15.53 H new ATOM 0 HE21 GLN A 56 1.967 -0.725 6.184 1.00 31.22 H new ATOM 0 HE22 GLN A 56 2.650 -0.910 7.803 1.00 31.22 H new ATOM 945 N ASN A 57 4.847 -0.144 1.808 1.00 54.52 N ATOM 946 CA ASN A 57 5.895 -0.823 1.060 1.00 21.02 C ATOM 947 C ASN A 57 6.152 -0.098 -0.259 1.00 43.24 C ATOM 948 O ASN A 57 7.288 -0.037 -0.737 1.00 72.31 O ATOM 949 CB ASN A 57 5.495 -2.293 0.842 1.00 64.23 C ATOM 950 CG ASN A 57 5.989 -3.153 2.001 1.00 32.32 C ATOM 951 OD1 ASN A 57 6.999 -3.842 1.897 1.00 12.21 O ATOM 952 ND2 ASN A 57 5.360 -3.097 3.164 1.00 61.33 N ATOM 0 H ASN A 57 4.018 -0.717 1.963 1.00 54.52 H new ATOM 0 HA ASN A 57 6.827 -0.807 1.625 1.00 21.02 H new ATOM 0 HB2 ASN A 57 4.411 -2.373 0.757 1.00 64.23 H new ATOM 0 HB3 ASN A 57 5.916 -2.657 -0.095 1.00 64.23 H new ATOM 0 HD21 ASN A 57 5.716 -3.623 3.962 1.00 61.33 H new ATOM 0 HD22 ASN A 57 4.519 -2.528 3.262 1.00 61.33 H new ATOM 959 N GLU A 58 5.097 0.488 -0.819 1.00 33.42 N ATOM 960 CA GLU A 58 5.136 1.266 -2.045 1.00 72.24 C ATOM 961 C GLU A 58 5.685 2.666 -1.768 1.00 44.13 C ATOM 962 O GLU A 58 6.455 3.198 -2.569 1.00 23.01 O ATOM 963 CB GLU A 58 3.709 1.339 -2.601 1.00 4.35 C ATOM 964 CG GLU A 58 3.619 1.910 -4.022 1.00 53.34 C ATOM 965 CD GLU A 58 4.100 0.975 -5.138 1.00 31.01 C ATOM 966 OE1 GLU A 58 4.642 -0.123 -4.885 1.00 31.21 O ATOM 967 OE2 GLU A 58 3.964 1.397 -6.312 1.00 15.21 O ATOM 0 H GLU A 58 4.162 0.430 -0.415 1.00 33.42 H new ATOM 0 HA GLU A 58 5.795 0.795 -2.775 1.00 72.24 H new ATOM 0 HB2 GLU A 58 3.277 0.338 -2.595 1.00 4.35 H new ATOM 0 HB3 GLU A 58 3.102 1.953 -1.935 1.00 4.35 H new ATOM 0 HG2 GLU A 58 2.582 2.182 -4.221 1.00 53.34 H new ATOM 0 HG3 GLU A 58 4.204 2.829 -4.064 1.00 53.34 H new ATOM 974 N ARG A 59 5.357 3.265 -0.615 1.00 1.25 N ATOM 975 CA ARG A 59 5.892 4.574 -0.230 1.00 33.34 C ATOM 976 C ARG A 59 7.410 4.541 -0.223 1.00 63.00 C ATOM 977 O ARG A 59 8.037 5.531 -0.585 1.00 54.10 O ATOM 978 CB ARG A 59 5.373 5.025 1.151 1.00 21.11 C ATOM 979 CG ARG A 59 4.947 6.501 1.128 1.00 31.33 C ATOM 980 CD ARG A 59 4.740 7.059 2.544 1.00 20.03 C ATOM 981 NE ARG A 59 5.989 7.612 3.103 1.00 22.41 N ATOM 982 CZ ARG A 59 6.454 8.852 2.882 1.00 72.20 C ATOM 983 NH1 ARG A 59 5.801 9.666 2.057 1.00 20.34 N ATOM 984 NH2 ARG A 59 7.561 9.295 3.472 1.00 71.31 N ATOM 0 H ARG A 59 4.719 2.859 0.070 1.00 1.25 H new ATOM 0 HA ARG A 59 5.546 5.296 -0.969 1.00 33.34 H new ATOM 0 HB2 ARG A 59 4.527 4.404 1.445 1.00 21.11 H new ATOM 0 HB3 ARG A 59 6.151 4.880 1.900 1.00 21.11 H new ATOM 0 HG2 ARG A 59 5.706 7.090 0.613 1.00 31.33 H new ATOM 0 HG3 ARG A 59 4.023 6.604 0.559 1.00 31.33 H new ATOM 0 HD2 ARG A 59 3.977 7.837 2.520 1.00 20.03 H new ATOM 0 HD3 ARG A 59 4.369 6.268 3.196 1.00 20.03 H new ATOM 0 HE ARG A 59 6.543 7.003 3.705 1.00 22.41 H new ATOM 0 HH11 ARG A 59 4.950 9.348 1.594 1.00 20.34 H new ATOM 0 HH12 ARG A 59 6.152 10.609 1.887 1.00 20.34 H new ATOM 0 HH21 ARG A 59 8.077 8.688 4.109 1.00 71.31 H new ATOM 0 HH22 ARG A 59 7.894 10.241 3.287 1.00 71.31 H new ATOM 998 N ALA A 60 8.011 3.419 0.168 1.00 14.21 N ATOM 999 CA ALA A 60 9.456 3.268 0.152 1.00 22.02 C ATOM 1000 C ALA A 60 9.970 3.205 -1.284 1.00 21.24 C ATOM 1001 O ALA A 60 10.885 3.947 -1.643 1.00 33.44 O ATOM 1002 CB ALA A 60 9.871 2.020 0.925 1.00 24.23 C ATOM 0 H ALA A 60 7.509 2.596 0.502 1.00 14.21 H new ATOM 0 HA ALA A 60 9.900 4.137 0.638 1.00 22.02 H new ATOM 0 HB1 ALA A 60 10.956 1.922 0.903 1.00 24.23 H new ATOM 0 HB2 ALA A 60 9.535 2.104 1.959 1.00 24.23 H new ATOM 0 HB3 ALA A 60 9.418 1.141 0.467 1.00 24.23 H new ATOM 1008 N LYS A 61 9.393 2.321 -2.106 1.00 73.23 N ATOM 1009 CA LYS A 61 9.924 2.070 -3.443 1.00 32.02 C ATOM 1010 C LYS A 61 9.780 3.288 -4.339 1.00 55.12 C ATOM 1011 O LYS A 61 10.689 3.560 -5.121 1.00 60.40 O ATOM 1012 CB LYS A 61 9.367 0.775 -4.039 1.00 35.23 C ATOM 1013 CG LYS A 61 7.991 0.800 -4.709 1.00 40.33 C ATOM 1014 CD LYS A 61 7.987 1.160 -6.206 1.00 23.14 C ATOM 1015 CE LYS A 61 7.120 0.163 -6.996 1.00 1.45 C ATOM 1016 NZ LYS A 61 6.162 0.803 -7.914 1.00 60.24 N ATOM 0 H LYS A 61 8.566 1.774 -1.868 1.00 73.23 H new ATOM 0 HA LYS A 61 10.998 1.903 -3.360 1.00 32.02 H new ATOM 0 HB2 LYS A 61 10.086 0.416 -4.776 1.00 35.23 H new ATOM 0 HB3 LYS A 61 9.331 0.034 -3.241 1.00 35.23 H new ATOM 0 HG2 LYS A 61 7.530 -0.180 -4.588 1.00 40.33 H new ATOM 0 HG3 LYS A 61 7.362 1.516 -4.180 1.00 40.33 H new ATOM 0 HD2 LYS A 61 7.605 2.172 -6.342 1.00 23.14 H new ATOM 0 HD3 LYS A 61 9.006 1.150 -6.592 1.00 23.14 H new ATOM 0 HE2 LYS A 61 7.772 -0.496 -7.569 1.00 1.45 H new ATOM 0 HE3 LYS A 61 6.571 -0.463 -6.293 1.00 1.45 H new ATOM 0 HZ1 LYS A 61 6.058 0.220 -8.769 1.00 60.24 H new ATOM 0 HZ2 LYS A 61 5.239 0.895 -7.444 1.00 60.24 H new ATOM 0 HZ3 LYS A 61 6.512 1.746 -8.178 1.00 60.24 H new ATOM 1030 N TRP A 62 8.687 4.048 -4.193 1.00 52.50 N ATOM 1031 CA TRP A 62 8.589 5.325 -4.878 1.00 24.33 C ATOM 1032 C TRP A 62 9.578 6.319 -4.279 1.00 13.33 C ATOM 1033 O TRP A 62 10.225 7.022 -5.043 1.00 74.43 O ATOM 1034 CB TRP A 62 7.171 5.907 -4.861 1.00 2.55 C ATOM 1035 CG TRP A 62 6.907 6.873 -5.988 1.00 71.42 C ATOM 1036 CD1 TRP A 62 6.313 6.577 -7.168 1.00 63.40 C ATOM 1037 CD2 TRP A 62 7.347 8.259 -6.131 1.00 23.23 C ATOM 1038 NE1 TRP A 62 6.343 7.667 -8.007 1.00 14.24 N ATOM 1039 CE2 TRP A 62 6.992 8.730 -7.430 1.00 62.42 C ATOM 1040 CE3 TRP A 62 8.036 9.163 -5.300 1.00 35.11 C ATOM 1041 CZ2 TRP A 62 7.314 10.016 -7.886 1.00 23.53 C ATOM 1042 CZ3 TRP A 62 8.400 10.440 -5.760 1.00 11.11 C ATOM 1043 CH2 TRP A 62 8.041 10.872 -7.047 1.00 64.02 C ATOM 0 H TRP A 62 7.881 3.802 -3.619 1.00 52.50 H new ATOM 0 HA TRP A 62 8.838 5.143 -5.923 1.00 24.33 H new ATOM 0 HB2 TRP A 62 6.451 5.091 -4.916 1.00 2.55 H new ATOM 0 HB3 TRP A 62 7.006 6.415 -3.911 1.00 2.55 H new ATOM 0 HD1 TRP A 62 5.877 5.620 -7.416 1.00 63.40 H new ATOM 0 HE1 TRP A 62 5.934 7.683 -8.941 1.00 14.24 H new ATOM 0 HE3 TRP A 62 8.289 8.870 -4.292 1.00 35.11 H new ATOM 0 HZ2 TRP A 62 7.007 10.342 -8.869 1.00 23.53 H new ATOM 0 HZ3 TRP A 62 8.963 11.098 -5.115 1.00 11.11 H new ATOM 0 HH2 TRP A 62 8.323 11.857 -7.388 1.00 64.02 H new ATOM 1054 N LYS A 63 9.717 6.410 -2.945 1.00 31.43 N ATOM 1055 CA LYS A 63 10.546 7.464 -2.359 1.00 35.13 C ATOM 1056 C LYS A 63 11.951 7.477 -2.928 1.00 22.02 C ATOM 1057 O LYS A 63 12.444 8.567 -3.202 1.00 31.21 O ATOM 1058 CB LYS A 63 10.591 7.411 -0.823 1.00 35.11 C ATOM 1059 CG LYS A 63 9.603 8.429 -0.221 1.00 55.44 C ATOM 1060 CD LYS A 63 10.178 9.135 1.007 1.00 75.31 C ATOM 1061 CE LYS A 63 11.250 10.142 0.577 1.00 72.03 C ATOM 1062 NZ LYS A 63 11.619 11.059 1.665 1.00 73.21 N ATOM 0 H LYS A 63 9.277 5.782 -2.272 1.00 31.43 H new ATOM 0 HA LYS A 63 10.058 8.398 -2.638 1.00 35.13 H new ATOM 0 HB2 LYS A 63 10.342 6.407 -0.480 1.00 35.11 H new ATOM 0 HB3 LYS A 63 11.601 7.626 -0.475 1.00 35.11 H new ATOM 0 HG2 LYS A 63 9.343 9.171 -0.976 1.00 55.44 H new ATOM 0 HG3 LYS A 63 8.680 7.918 0.054 1.00 55.44 H new ATOM 0 HD2 LYS A 63 9.382 9.647 1.548 1.00 75.31 H new ATOM 0 HD3 LYS A 63 10.608 8.402 1.690 1.00 75.31 H new ATOM 0 HE2 LYS A 63 12.137 9.605 0.241 1.00 72.03 H new ATOM 0 HE3 LYS A 63 10.885 10.718 -0.273 1.00 72.03 H new ATOM 0 HZ1 LYS A 63 12.346 11.722 1.329 1.00 73.21 H new ATOM 0 HZ2 LYS A 63 10.779 11.592 1.970 1.00 73.21 H new ATOM 0 HZ3 LYS A 63 11.993 10.513 2.467 1.00 73.21 H new