USER MOD reduce.3.24.130724 H: found=0, std=0, add=509, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 509 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 31 THR OG1 : rot 25:sc= 0.31 USER MOD Set 1.2: A 34 CYS SG : rot -122:sc= 0.172 USER MOD Set 1.3: A 37 GLN : amide:sc= -0.818 K(o=-0.34,f=-4.7!) USER MOD Single : A 16 SER OG : rot 170:sc= 0 USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 22 ASN : amide:sc= -0.15 K(o=-0.15,f=-3.5!) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 165:sc= -0.0641 (180deg=-0.253) USER MOD Single : A 30 ASN : amide:sc= -1.35 K(o=-1.3,f=-2.5!) USER MOD Single : A 33 ASN : amide:sc= -0.227 X(o=-0.23,f=0) USER MOD Single : A 43 LYS NZ :NH3+ 179:sc= 0.88 (180deg=0.88) USER MOD Single : A 44 ASN : amide:sc= -0.237 X(o=-0.24,f=0) USER MOD Single : A 45 ASN : amide:sc= -0.108 K(o=-0.11,f=-1.1!) USER MOD Single : A 46 ASN : amide:sc= -0.0141 K(o=-0.014,f=-2.5) USER MOD Single : A 48 GLN : amide:sc= -0.032 K(o=-0.032,f=-0.92) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ -174:sc= 1.06 (180deg=0.962) USER MOD Single : A 59 GLN : amide:sc= -1.45 K(o=-1.5,f=-4.3!) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 ASN : amide:sc= 0.65 K(o=0.65,f=-0.37) USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 165 N CYS A 11 -5.362 -6.261 1.257 1.00 73.54 N ATOM 166 CA CYS A 11 -5.824 -5.302 0.306 1.00 12.23 C ATOM 167 C CYS A 11 -6.456 -5.992 -0.871 1.00 4.45 C ATOM 168 O CYS A 11 -5.794 -6.734 -1.606 1.00 3.33 O ATOM 169 CB CYS A 11 -4.701 -4.377 -0.140 1.00 61.33 C ATOM 170 SG CYS A 11 -4.037 -3.338 1.194 1.00 51.34 S ATOM 0 HA CYS A 11 -6.581 -4.685 0.790 1.00 12.23 H new ATOM 0 HB2 CYS A 11 -3.893 -4.977 -0.558 1.00 61.33 H new ATOM 0 HB3 CYS A 11 -5.068 -3.735 -0.941 1.00 61.33 H new ATOM 175 N ARG A 12 -7.740 -5.789 -1.017 1.00 25.04 N ATOM 176 CA ARG A 12 -8.481 -6.345 -2.130 1.00 30.30 C ATOM 177 C ARG A 12 -8.464 -5.288 -3.238 1.00 25.43 C ATOM 178 O ARG A 12 -8.467 -5.598 -4.424 1.00 75.11 O ATOM 179 CB ARG A 12 -9.933 -6.680 -1.656 1.00 13.54 C ATOM 180 CG ARG A 12 -10.807 -7.571 -2.584 1.00 5.33 C ATOM 181 CD ARG A 12 -11.198 -6.915 -3.906 1.00 62.03 C ATOM 182 NE ARG A 12 -12.056 -7.798 -4.722 1.00 1.51 N ATOM 183 CZ ARG A 12 -12.701 -7.431 -5.843 1.00 12.04 C ATOM 184 NH1 ARG A 12 -12.578 -6.200 -6.320 1.00 13.45 N ATOM 185 NH2 ARG A 12 -13.459 -8.307 -6.484 1.00 34.45 N ATOM 0 H ARG A 12 -8.304 -5.236 -0.372 1.00 25.04 H new ATOM 0 HA ARG A 12 -8.044 -7.271 -2.505 1.00 30.30 H new ATOM 0 HB2 ARG A 12 -9.864 -7.172 -0.686 1.00 13.54 H new ATOM 0 HB3 ARG A 12 -10.461 -5.739 -1.500 1.00 13.54 H new ATOM 0 HG2 ARG A 12 -10.266 -8.493 -2.796 1.00 5.33 H new ATOM 0 HG3 ARG A 12 -11.715 -7.850 -2.049 1.00 5.33 H new ATOM 0 HD2 ARG A 12 -11.723 -5.980 -3.707 1.00 62.03 H new ATOM 0 HD3 ARG A 12 -10.298 -6.662 -4.467 1.00 62.03 H new ATOM 0 HE ARG A 12 -12.168 -8.763 -4.410 1.00 1.51 H new ATOM 0 HH11 ARG A 12 -11.990 -5.522 -5.836 1.00 13.45 H new ATOM 0 HH12 ARG A 12 -13.071 -5.931 -7.171 1.00 13.45 H new ATOM 0 HH21 ARG A 12 -13.553 -9.258 -6.127 1.00 34.45 H new ATOM 0 HH22 ARG A 12 -13.949 -8.031 -7.335 1.00 34.45 H new ATOM 199 N PHE A 13 -8.401 -4.042 -2.818 1.00 41.35 N ATOM 200 CA PHE A 13 -8.368 -2.911 -3.714 1.00 25.31 C ATOM 201 C PHE A 13 -7.032 -2.200 -3.565 1.00 44.45 C ATOM 202 O PHE A 13 -6.391 -2.299 -2.516 1.00 54.31 O ATOM 203 CB PHE A 13 -9.514 -1.937 -3.391 1.00 21.33 C ATOM 204 CG PHE A 13 -10.884 -2.559 -3.451 1.00 42.42 C ATOM 205 CD1 PHE A 13 -11.572 -2.647 -4.650 1.00 32.13 C ATOM 206 CD2 PHE A 13 -11.483 -3.056 -2.303 1.00 3.10 C ATOM 207 CE1 PHE A 13 -12.828 -3.220 -4.702 1.00 13.25 C ATOM 208 CE2 PHE A 13 -12.738 -3.629 -2.349 1.00 35.34 C ATOM 209 CZ PHE A 13 -13.412 -3.711 -3.551 1.00 50.25 C ATOM 0 H PHE A 13 -8.371 -3.785 -1.831 1.00 41.35 H new ATOM 0 HA PHE A 13 -8.490 -3.261 -4.739 1.00 25.31 H new ATOM 0 HB2 PHE A 13 -9.357 -1.526 -2.394 1.00 21.33 H new ATOM 0 HB3 PHE A 13 -9.475 -1.102 -4.090 1.00 21.33 H new ATOM 0 HD1 PHE A 13 -11.122 -2.264 -5.554 1.00 32.13 H new ATOM 0 HD2 PHE A 13 -10.960 -2.994 -1.360 1.00 3.10 H new ATOM 0 HE1 PHE A 13 -13.353 -3.284 -5.643 1.00 13.25 H new ATOM 0 HE2 PHE A 13 -13.192 -4.012 -1.447 1.00 35.34 H new ATOM 0 HZ PHE A 13 -14.394 -4.158 -3.591 1.00 50.25 H new ATOM 219 N PHE A 14 -6.618 -1.510 -4.602 1.00 52.15 N ATOM 220 CA PHE A 14 -5.369 -0.769 -4.622 1.00 22.03 C ATOM 221 C PHE A 14 -5.560 0.563 -5.315 1.00 24.12 C ATOM 222 O PHE A 14 -6.350 0.669 -6.263 1.00 61.32 O ATOM 223 CB PHE A 14 -4.290 -1.539 -5.380 1.00 24.41 C ATOM 224 CG PHE A 14 -3.873 -2.809 -4.739 1.00 33.45 C ATOM 225 CD1 PHE A 14 -3.042 -2.780 -3.654 1.00 2.20 C ATOM 226 CD2 PHE A 14 -4.308 -4.026 -5.217 1.00 31.12 C ATOM 227 CE1 PHE A 14 -2.639 -3.928 -3.044 1.00 31.23 C ATOM 228 CE2 PHE A 14 -3.909 -5.194 -4.614 1.00 73.10 C ATOM 229 CZ PHE A 14 -3.070 -5.147 -3.521 1.00 0.43 C ATOM 0 H PHE A 14 -7.145 -1.444 -5.473 1.00 52.15 H new ATOM 0 HA PHE A 14 -5.061 -0.621 -3.587 1.00 22.03 H new ATOM 0 HB2 PHE A 14 -4.655 -1.757 -6.384 1.00 24.41 H new ATOM 0 HB3 PHE A 14 -3.415 -0.899 -5.491 1.00 24.41 H new ATOM 0 HD1 PHE A 14 -2.699 -1.829 -3.274 1.00 2.20 H new ATOM 0 HD2 PHE A 14 -4.967 -4.062 -6.072 1.00 31.12 H new ATOM 0 HE1 PHE A 14 -1.983 -3.884 -2.188 1.00 31.23 H new ATOM 0 HE2 PHE A 14 -4.251 -6.145 -4.995 1.00 73.10 H new ATOM 0 HZ PHE A 14 -2.752 -6.061 -3.041 1.00 0.43 H new ATOM 239 N GLU A 15 -4.868 1.564 -4.858 1.00 23.11 N ATOM 240 CA GLU A 15 -4.903 2.851 -5.476 1.00 53.54 C ATOM 241 C GLU A 15 -3.520 3.163 -6.058 1.00 43.00 C ATOM 242 O GLU A 15 -2.498 2.966 -5.401 1.00 44.13 O ATOM 243 CB GLU A 15 -5.324 3.941 -4.479 1.00 1.40 C ATOM 244 CG GLU A 15 -5.551 5.287 -5.146 1.00 44.12 C ATOM 245 CD GLU A 15 -5.946 6.391 -4.215 1.00 14.25 C ATOM 246 OE1 GLU A 15 -7.128 6.478 -3.845 1.00 4.32 O ATOM 247 OE2 GLU A 15 -5.098 7.212 -3.888 1.00 62.02 O ATOM 0 H GLU A 15 -4.260 1.508 -4.041 1.00 23.11 H new ATOM 0 HA GLU A 15 -5.645 2.837 -6.274 1.00 53.54 H new ATOM 0 HB2 GLU A 15 -6.239 3.632 -3.973 1.00 1.40 H new ATOM 0 HB3 GLU A 15 -4.555 4.044 -3.713 1.00 1.40 H new ATOM 0 HG2 GLU A 15 -4.638 5.578 -5.665 1.00 44.12 H new ATOM 0 HG3 GLU A 15 -6.326 5.175 -5.904 1.00 44.12 H new ATOM 254 N SER A 16 -3.498 3.620 -7.287 1.00 45.50 N ATOM 255 CA SER A 16 -2.267 3.971 -7.967 1.00 31.33 C ATOM 256 C SER A 16 -2.121 5.498 -8.033 1.00 31.44 C ATOM 257 O SER A 16 -1.164 6.033 -8.596 1.00 42.32 O ATOM 258 CB SER A 16 -2.299 3.379 -9.376 1.00 70.14 C ATOM 259 OG SER A 16 -2.504 1.973 -9.317 1.00 63.34 O ATOM 0 H SER A 16 -4.337 3.761 -7.850 1.00 45.50 H new ATOM 0 HA SER A 16 -1.413 3.569 -7.421 1.00 31.33 H new ATOM 0 HB2 SER A 16 -3.096 3.845 -9.956 1.00 70.14 H new ATOM 0 HB3 SER A 16 -1.362 3.595 -9.890 1.00 70.14 H new ATOM 0 HG SER A 16 -2.683 1.630 -10.218 1.00 63.34 H new ATOM 265 N HIS A 17 -3.078 6.188 -7.441 1.00 22.02 N ATOM 266 CA HIS A 17 -3.109 7.657 -7.453 1.00 4.20 C ATOM 267 C HIS A 17 -2.370 8.225 -6.244 1.00 13.22 C ATOM 268 O HIS A 17 -2.279 9.442 -6.072 1.00 70.24 O ATOM 269 CB HIS A 17 -4.560 8.179 -7.450 1.00 25.51 C ATOM 270 CG HIS A 17 -5.410 7.706 -8.596 1.00 1.42 C ATOM 271 ND1 HIS A 17 -6.783 7.578 -8.514 1.00 72.20 N ATOM 272 CD2 HIS A 17 -5.082 7.361 -9.866 1.00 64.23 C ATOM 273 CE1 HIS A 17 -7.255 7.177 -9.677 1.00 10.43 C ATOM 274 NE2 HIS A 17 -6.246 7.040 -10.512 1.00 71.32 N ATOM 0 H HIS A 17 -3.855 5.759 -6.939 1.00 22.02 H new ATOM 0 HA HIS A 17 -2.613 7.986 -8.366 1.00 4.20 H new ATOM 0 HB2 HIS A 17 -5.036 7.878 -6.517 1.00 25.51 H new ATOM 0 HB3 HIS A 17 -4.538 9.269 -7.460 1.00 25.51 H new ATOM 0 HD2 HIS A 17 -4.088 7.343 -10.289 1.00 64.23 H new ATOM 0 HE1 HIS A 17 -8.294 6.992 -9.907 1.00 10.43 H new ATOM 0 HE2 HIS A 17 -6.320 6.742 -11.485 1.00 71.32 H new ATOM 283 N VAL A 18 -1.843 7.340 -5.426 1.00 21.12 N ATOM 284 CA VAL A 18 -1.149 7.708 -4.217 1.00 61.44 C ATOM 285 C VAL A 18 0.166 8.450 -4.526 1.00 4.41 C ATOM 286 O VAL A 18 0.944 8.028 -5.399 1.00 32.41 O ATOM 287 CB VAL A 18 -0.852 6.452 -3.373 1.00 43.24 C ATOM 288 CG1 VAL A 18 -0.199 6.823 -2.075 1.00 74.41 C ATOM 289 CG2 VAL A 18 -2.124 5.655 -3.120 1.00 13.13 C ATOM 0 H VAL A 18 -1.886 6.334 -5.586 1.00 21.12 H new ATOM 0 HA VAL A 18 -1.795 8.381 -3.654 1.00 61.44 H new ATOM 0 HB VAL A 18 -0.162 5.825 -3.937 1.00 43.24 H new ATOM 0 HG11 VAL A 18 0.001 5.921 -1.497 1.00 74.41 H new ATOM 0 HG12 VAL A 18 0.739 7.341 -2.275 1.00 74.41 H new ATOM 0 HG13 VAL A 18 -0.861 7.477 -1.508 1.00 74.41 H new ATOM 0 HG21 VAL A 18 -1.889 4.774 -2.523 1.00 13.13 H new ATOM 0 HG22 VAL A 18 -2.842 6.276 -2.584 1.00 13.13 H new ATOM 0 HG23 VAL A 18 -2.554 5.344 -4.072 1.00 13.13 H new ATOM 299 N ALA A 19 0.384 9.554 -3.842 1.00 62.14 N ATOM 300 CA ALA A 19 1.598 10.343 -3.986 1.00 70.52 C ATOM 301 C ALA A 19 2.378 10.303 -2.682 1.00 75.03 C ATOM 302 O ALA A 19 1.810 10.562 -1.626 1.00 3.41 O ATOM 303 CB ALA A 19 1.247 11.779 -4.341 1.00 41.42 C ATOM 0 H ALA A 19 -0.278 9.935 -3.166 1.00 62.14 H new ATOM 0 HA ALA A 19 2.209 9.927 -4.787 1.00 70.52 H new ATOM 0 HB1 ALA A 19 2.162 12.362 -4.447 1.00 41.42 H new ATOM 0 HB2 ALA A 19 0.695 11.797 -5.281 1.00 41.42 H new ATOM 0 HB3 ALA A 19 0.632 12.209 -3.551 1.00 41.42 H new ATOM 309 N ARG A 20 3.676 10.019 -2.764 1.00 14.40 N ATOM 310 CA ARG A 20 4.543 9.854 -1.583 1.00 24.10 C ATOM 311 C ARG A 20 4.585 11.126 -0.738 1.00 65.43 C ATOM 312 O ARG A 20 4.731 11.068 0.487 1.00 10.35 O ATOM 313 CB ARG A 20 5.962 9.473 -2.015 1.00 12.40 C ATOM 314 CG ARG A 20 6.918 9.129 -0.869 1.00 11.21 C ATOM 315 CD ARG A 20 8.317 8.845 -1.394 1.00 32.25 C ATOM 316 NE ARG A 20 8.899 10.030 -2.033 1.00 42.33 N ATOM 317 CZ ARG A 20 9.945 10.038 -2.875 1.00 64.31 C ATOM 318 NH1 ARG A 20 10.522 8.902 -3.244 1.00 54.30 N ATOM 319 NH2 ARG A 20 10.401 11.189 -3.346 1.00 55.03 N ATOM 0 H ARG A 20 4.165 9.895 -3.651 1.00 14.40 H new ATOM 0 HA ARG A 20 4.122 9.054 -0.974 1.00 24.10 H new ATOM 0 HB2 ARG A 20 5.903 8.618 -2.688 1.00 12.40 H new ATOM 0 HB3 ARG A 20 6.386 10.299 -2.586 1.00 12.40 H new ATOM 0 HG2 ARG A 20 6.953 9.955 -0.159 1.00 11.21 H new ATOM 0 HG3 ARG A 20 6.545 8.259 -0.328 1.00 11.21 H new ATOM 0 HD2 ARG A 20 8.957 8.521 -0.573 1.00 32.25 H new ATOM 0 HD3 ARG A 20 8.279 8.025 -2.111 1.00 32.25 H new ATOM 0 HE ARG A 20 8.470 10.930 -1.818 1.00 42.33 H new ATOM 0 HH11 ARG A 20 10.172 8.013 -2.888 1.00 54.30 H new ATOM 0 HH12 ARG A 20 11.316 8.918 -3.884 1.00 54.30 H new ATOM 0 HH21 ARG A 20 9.958 12.065 -3.069 1.00 55.03 H new ATOM 0 HH22 ARG A 20 11.195 11.199 -3.986 1.00 55.03 H new ATOM 333 N ALA A 21 4.439 12.264 -1.390 1.00 51.44 N ATOM 334 CA ALA A 21 4.442 13.548 -0.711 1.00 33.41 C ATOM 335 C ALA A 21 3.256 13.664 0.244 1.00 43.21 C ATOM 336 O ALA A 21 3.359 14.278 1.304 1.00 75.14 O ATOM 337 CB ALA A 21 4.428 14.686 -1.723 1.00 32.23 C ATOM 0 H ALA A 21 4.315 12.326 -2.401 1.00 51.44 H new ATOM 0 HA ALA A 21 5.357 13.619 -0.123 1.00 33.41 H new ATOM 0 HB1 ALA A 21 4.430 15.641 -1.197 1.00 32.23 H new ATOM 0 HB2 ALA A 21 5.312 14.619 -2.358 1.00 32.23 H new ATOM 0 HB3 ALA A 21 3.532 14.614 -2.339 1.00 32.23 H new ATOM 343 N ASN A 22 2.149 13.030 -0.121 1.00 51.34 N ATOM 344 CA ASN A 22 0.932 13.073 0.683 1.00 32.03 C ATOM 345 C ASN A 22 0.847 11.832 1.583 1.00 2.32 C ATOM 346 O ASN A 22 -0.037 11.710 2.418 1.00 30.12 O ATOM 347 CB ASN A 22 -0.308 13.169 -0.237 1.00 22.13 C ATOM 348 CG ASN A 22 -1.641 13.339 0.507 1.00 22.04 C ATOM 349 OD1 ASN A 22 -1.706 13.918 1.610 1.00 72.31 O ATOM 350 ND2 ASN A 22 -2.703 12.848 -0.089 1.00 54.23 N ATOM 0 H ASN A 22 2.068 12.476 -0.974 1.00 51.34 H new ATOM 0 HA ASN A 22 0.958 13.957 1.320 1.00 32.03 H new ATOM 0 HB2 ASN A 22 -0.176 14.011 -0.917 1.00 22.13 H new ATOM 0 HB3 ASN A 22 -0.361 12.269 -0.850 1.00 22.13 H new ATOM 0 HD21 ASN A 22 -3.620 12.934 0.350 1.00 54.23 H new ATOM 0 HD22 ASN A 22 -2.611 12.381 -0.991 1.00 54.23 H new ATOM 357 N VAL A 23 1.774 10.919 1.412 1.00 74.51 N ATOM 358 CA VAL A 23 1.813 9.725 2.244 1.00 55.14 C ATOM 359 C VAL A 23 2.524 10.032 3.539 1.00 41.42 C ATOM 360 O VAL A 23 3.697 10.422 3.534 1.00 14.11 O ATOM 361 CB VAL A 23 2.529 8.540 1.545 1.00 61.34 C ATOM 362 CG1 VAL A 23 2.579 7.330 2.454 1.00 42.40 C ATOM 363 CG2 VAL A 23 1.822 8.176 0.275 1.00 12.32 C ATOM 0 H VAL A 23 2.511 10.973 0.709 1.00 74.51 H new ATOM 0 HA VAL A 23 0.781 9.429 2.431 1.00 55.14 H new ATOM 0 HB VAL A 23 3.547 8.854 1.315 1.00 61.34 H new ATOM 0 HG11 VAL A 23 3.086 6.511 1.943 1.00 42.40 H new ATOM 0 HG12 VAL A 23 3.123 7.581 3.364 1.00 42.40 H new ATOM 0 HG13 VAL A 23 1.564 7.025 2.710 1.00 42.40 H new ATOM 0 HG21 VAL A 23 2.338 7.343 -0.203 1.00 12.32 H new ATOM 0 HG22 VAL A 23 0.796 7.886 0.500 1.00 12.32 H new ATOM 0 HG23 VAL A 23 1.818 9.034 -0.398 1.00 12.32 H new ATOM 373 N LYS A 24 1.828 9.877 4.640 1.00 41.14 N ATOM 374 CA LYS A 24 2.407 10.131 5.933 1.00 24.34 C ATOM 375 C LYS A 24 3.350 9.003 6.259 1.00 43.14 C ATOM 376 O LYS A 24 4.549 9.198 6.474 1.00 23.13 O ATOM 377 CB LYS A 24 1.304 10.200 6.984 1.00 10.10 C ATOM 378 CG LYS A 24 1.739 10.609 8.304 1.00 71.43 C ATOM 379 CD LYS A 24 0.543 10.770 9.181 1.00 34.51 C ATOM 380 CE LYS A 24 0.968 11.345 10.446 1.00 40.44 C ATOM 381 NZ LYS A 24 -0.129 11.435 11.425 1.00 64.02 N ATOM 0 H LYS A 24 0.854 9.574 4.663 1.00 41.14 H new ATOM 0 HA LYS A 24 2.945 11.079 5.925 1.00 24.34 H new ATOM 0 HB2 LYS A 24 0.538 10.894 6.639 1.00 10.10 H new ATOM 0 HB3 LYS A 24 0.834 9.219 7.061 1.00 10.10 H new ATOM 0 HG2 LYS A 24 2.417 9.866 8.724 1.00 71.43 H new ATOM 0 HG3 LYS A 24 2.291 11.547 8.245 1.00 71.43 H new ATOM 0 HD2 LYS A 24 -0.194 11.415 8.701 1.00 34.51 H new ATOM 0 HD3 LYS A 24 0.063 9.805 9.346 1.00 34.51 H new ATOM 0 HE2 LYS A 24 1.773 10.741 10.863 1.00 40.44 H new ATOM 0 HE3 LYS A 24 1.375 12.341 10.270 1.00 40.44 H new ATOM 0 HZ1 LYS A 24 0.228 11.852 12.309 1.00 64.02 H new ATOM 0 HZ2 LYS A 24 -0.888 12.034 11.042 1.00 64.02 H new ATOM 0 HZ3 LYS A 24 -0.502 10.483 11.617 1.00 64.02 H new ATOM 395 N ARG A 25 2.800 7.832 6.260 1.00 71.01 N ATOM 396 CA ARG A 25 3.523 6.629 6.540 1.00 3.43 C ATOM 397 C ARG A 25 2.939 5.538 5.672 1.00 65.13 C ATOM 398 O ARG A 25 1.712 5.495 5.474 1.00 50.41 O ATOM 399 CB ARG A 25 3.357 6.258 8.029 1.00 71.14 C ATOM 400 CG ARG A 25 4.126 5.017 8.477 1.00 20.03 C ATOM 401 CD ARG A 25 5.629 5.211 8.341 1.00 74.34 C ATOM 402 NE ARG A 25 6.380 4.022 8.762 1.00 14.33 N ATOM 403 CZ ARG A 25 7.722 3.932 8.791 1.00 44.11 C ATOM 404 NH1 ARG A 25 8.470 4.972 8.444 1.00 64.13 N ATOM 405 NH2 ARG A 25 8.303 2.808 9.174 1.00 74.03 N ATOM 0 H ARG A 25 1.811 7.679 6.061 1.00 71.01 H new ATOM 0 HA ARG A 25 4.585 6.758 6.333 1.00 3.43 H new ATOM 0 HB2 ARG A 25 3.678 7.104 8.636 1.00 71.14 H new ATOM 0 HB3 ARG A 25 2.297 6.103 8.233 1.00 71.14 H new ATOM 0 HG2 ARG A 25 3.880 4.791 9.514 1.00 20.03 H new ATOM 0 HG3 ARG A 25 3.814 4.160 7.881 1.00 20.03 H new ATOM 0 HD2 ARG A 25 5.872 5.444 7.304 1.00 74.34 H new ATOM 0 HD3 ARG A 25 5.939 6.066 8.941 1.00 74.34 H new ATOM 0 HE ARG A 25 5.845 3.204 9.054 1.00 14.33 H new ATOM 0 HH11 ARG A 25 8.028 5.844 8.154 1.00 64.13 H new ATOM 0 HH12 ARG A 25 9.487 4.899 8.468 1.00 64.13 H new ATOM 0 HH21 ARG A 25 7.734 2.007 9.448 1.00 74.03 H new ATOM 0 HH22 ARG A 25 9.321 2.741 9.195 1.00 74.03 H new ATOM 419 N LEU A 26 3.782 4.699 5.124 1.00 71.50 N ATOM 420 CA LEU A 26 3.313 3.585 4.351 1.00 3.04 C ATOM 421 C LEU A 26 4.058 2.357 4.740 1.00 44.31 C ATOM 422 O LEU A 26 5.129 2.440 5.346 1.00 75.35 O ATOM 423 CB LEU A 26 3.440 3.763 2.830 1.00 32.23 C ATOM 424 CG LEU A 26 4.838 3.755 2.211 1.00 33.44 C ATOM 425 CD1 LEU A 26 4.710 3.527 0.740 1.00 12.33 C ATOM 426 CD2 LEU A 26 5.583 5.054 2.441 1.00 62.10 C ATOM 0 H LEU A 26 4.797 4.769 5.201 1.00 71.50 H new ATOM 0 HA LEU A 26 2.249 3.507 4.573 1.00 3.04 H new ATOM 0 HB2 LEU A 26 2.862 2.971 2.354 1.00 32.23 H new ATOM 0 HB3 LEU A 26 2.965 4.708 2.566 1.00 32.23 H new ATOM 0 HG LEU A 26 5.408 2.959 2.691 1.00 33.44 H new ATOM 0 HD11 LEU A 26 5.701 3.519 0.285 1.00 12.33 H new ATOM 0 HD12 LEU A 26 4.221 2.569 0.561 1.00 12.33 H new ATOM 0 HD13 LEU A 26 4.115 4.326 0.298 1.00 12.33 H new ATOM 0 HD21 LEU A 26 6.569 4.994 1.981 1.00 62.10 H new ATOM 0 HD22 LEU A 26 5.024 5.877 1.996 1.00 62.10 H new ATOM 0 HD23 LEU A 26 5.692 5.226 3.512 1.00 62.10 H new ATOM 438 N LYS A 27 3.504 1.233 4.415 1.00 31.54 N ATOM 439 CA LYS A 27 4.136 -0.013 4.686 1.00 21.31 C ATOM 440 C LYS A 27 3.798 -0.990 3.589 1.00 72.41 C ATOM 441 O LYS A 27 2.663 -1.028 3.107 1.00 51.23 O ATOM 442 CB LYS A 27 3.672 -0.565 6.039 1.00 51.31 C ATOM 443 CG LYS A 27 4.335 -1.861 6.485 1.00 52.44 C ATOM 444 CD LYS A 27 5.804 -1.643 6.781 1.00 34.32 C ATOM 445 CE LYS A 27 6.033 -0.782 8.032 1.00 45.31 C ATOM 446 NZ LYS A 27 5.451 -1.388 9.250 1.00 65.14 N ATOM 0 H LYS A 27 2.598 1.156 3.953 1.00 31.54 H new ATOM 0 HA LYS A 27 5.215 0.134 4.726 1.00 21.31 H new ATOM 0 HB2 LYS A 27 3.850 0.194 6.801 1.00 51.31 H new ATOM 0 HB3 LYS A 27 2.595 -0.726 5.995 1.00 51.31 H new ATOM 0 HG2 LYS A 27 3.834 -2.243 7.374 1.00 52.44 H new ATOM 0 HG3 LYS A 27 4.225 -2.617 5.707 1.00 52.44 H new ATOM 0 HD2 LYS A 27 6.291 -2.609 6.915 1.00 34.32 H new ATOM 0 HD3 LYS A 27 6.276 -1.164 5.923 1.00 34.32 H new ATOM 0 HE2 LYS A 27 7.103 -0.636 8.178 1.00 45.31 H new ATOM 0 HE3 LYS A 27 5.596 0.204 7.876 1.00 45.31 H new ATOM 0 HZ1 LYS A 27 5.840 -0.917 10.092 1.00 65.14 H new ATOM 0 HZ2 LYS A 27 4.417 -1.273 9.235 1.00 65.14 H new ATOM 0 HZ3 LYS A 27 5.686 -2.401 9.280 1.00 65.14 H new ATOM 460 N ILE A 28 4.781 -1.729 3.186 1.00 43.34 N ATOM 461 CA ILE A 28 4.616 -2.789 2.233 1.00 43.50 C ATOM 462 C ILE A 28 4.592 -4.083 2.989 1.00 22.11 C ATOM 463 O ILE A 28 5.441 -4.304 3.850 1.00 12.33 O ATOM 464 CB ILE A 28 5.766 -2.836 1.182 1.00 10.31 C ATOM 465 CG1 ILE A 28 5.729 -1.618 0.253 1.00 24.01 C ATOM 466 CG2 ILE A 28 5.759 -4.137 0.396 1.00 33.30 C ATOM 467 CD1 ILE A 28 6.698 -1.700 -0.912 1.00 13.55 C ATOM 0 H ILE A 28 5.740 -1.614 3.513 1.00 43.34 H new ATOM 0 HA ILE A 28 3.689 -2.618 1.686 1.00 43.50 H new ATOM 0 HB ILE A 28 6.706 -2.798 1.733 1.00 10.31 H new ATOM 0 HG12 ILE A 28 4.718 -1.502 -0.137 1.00 24.01 H new ATOM 0 HG13 ILE A 28 5.951 -0.723 0.835 1.00 24.01 H new ATOM 0 HG21 ILE A 28 6.576 -4.130 -0.326 1.00 33.30 H new ATOM 0 HG22 ILE A 28 5.886 -4.976 1.080 1.00 33.30 H new ATOM 0 HG23 ILE A 28 4.810 -4.239 -0.131 1.00 33.30 H new ATOM 0 HD11 ILE A 28 6.611 -0.801 -1.522 1.00 13.55 H new ATOM 0 HD12 ILE A 28 7.716 -1.784 -0.533 1.00 13.55 H new ATOM 0 HD13 ILE A 28 6.464 -2.574 -1.519 1.00 13.55 H new ATOM 479 N LEU A 29 3.630 -4.914 2.717 1.00 42.04 N ATOM 480 CA LEU A 29 3.567 -6.178 3.366 1.00 63.20 C ATOM 481 C LEU A 29 3.570 -7.260 2.278 1.00 21.20 C ATOM 482 O LEU A 29 2.594 -7.409 1.513 1.00 23.14 O ATOM 483 CB LEU A 29 2.285 -6.253 4.228 1.00 61.41 C ATOM 484 CG LEU A 29 2.274 -7.225 5.437 1.00 45.24 C ATOM 485 CD1 LEU A 29 0.919 -7.216 6.119 1.00 1.21 C ATOM 486 CD2 LEU A 29 2.676 -8.638 5.066 1.00 74.44 C ATOM 0 H LEU A 29 2.880 -4.734 2.049 1.00 42.04 H new ATOM 0 HA LEU A 29 4.420 -6.325 4.029 1.00 63.20 H new ATOM 0 HB2 LEU A 29 2.076 -5.251 4.604 1.00 61.41 H new ATOM 0 HB3 LEU A 29 1.458 -6.526 3.573 1.00 61.41 H new ATOM 0 HG LEU A 29 3.028 -6.861 6.135 1.00 45.24 H new ATOM 0 HD11 LEU A 29 0.932 -7.904 6.964 1.00 1.21 H new ATOM 0 HD12 LEU A 29 0.697 -6.210 6.474 1.00 1.21 H new ATOM 0 HD13 LEU A 29 0.152 -7.528 5.409 1.00 1.21 H new ATOM 0 HD21 LEU A 29 2.649 -9.269 5.954 1.00 74.44 H new ATOM 0 HD22 LEU A 29 1.983 -9.030 4.321 1.00 74.44 H new ATOM 0 HD23 LEU A 29 3.686 -8.633 4.655 1.00 74.44 H new ATOM 498 N ASN A 30 4.667 -7.972 2.183 1.00 51.55 N ATOM 499 CA ASN A 30 4.797 -9.074 1.247 1.00 75.22 C ATOM 500 C ASN A 30 4.319 -10.343 1.897 1.00 61.24 C ATOM 501 O ASN A 30 5.039 -10.953 2.693 1.00 15.32 O ATOM 502 CB ASN A 30 6.253 -9.248 0.751 1.00 21.22 C ATOM 503 CG ASN A 30 6.717 -8.187 -0.241 1.00 31.15 C ATOM 504 OD1 ASN A 30 6.567 -8.354 -1.446 1.00 50.44 O ATOM 505 ND2 ASN A 30 7.290 -7.118 0.241 1.00 50.30 N ATOM 0 H ASN A 30 5.498 -7.807 2.751 1.00 51.55 H new ATOM 0 HA ASN A 30 4.183 -8.847 0.376 1.00 75.22 H new ATOM 0 HB2 ASN A 30 6.920 -9.237 1.613 1.00 21.22 H new ATOM 0 HB3 ASN A 30 6.350 -10.229 0.285 1.00 21.22 H new ATOM 0 HD21 ASN A 30 7.628 -6.392 -0.390 1.00 50.30 H new ATOM 0 HD22 ASN A 30 7.400 -7.009 1.249 1.00 50.30 H new ATOM 512 N THR A 31 3.102 -10.717 1.613 1.00 73.05 N ATOM 513 CA THR A 31 2.538 -11.892 2.183 1.00 31.24 C ATOM 514 C THR A 31 2.856 -13.088 1.318 1.00 41.32 C ATOM 515 O THR A 31 2.610 -13.045 0.114 1.00 11.20 O ATOM 516 CB THR A 31 1.014 -11.765 2.250 1.00 64.24 C ATOM 517 OG1 THR A 31 0.536 -11.446 0.932 1.00 3.32 O ATOM 518 CG2 THR A 31 0.582 -10.690 3.218 1.00 72.43 C ATOM 0 H THR A 31 2.481 -10.212 0.981 1.00 73.05 H new ATOM 0 HA THR A 31 2.955 -12.018 3.182 1.00 31.24 H new ATOM 0 HB THR A 31 0.596 -12.708 2.604 1.00 64.24 H new ATOM 0 HG1 THR A 31 1.176 -11.770 0.265 1.00 3.32 H new ATOM 0 HG21 THR A 31 -0.506 -10.632 3.236 1.00 72.43 H new ATOM 0 HG22 THR A 31 0.949 -10.930 4.216 1.00 72.43 H new ATOM 0 HG23 THR A 31 0.991 -9.730 2.902 1.00 72.43 H new ATOM 526 N PRO A 32 3.380 -14.166 1.899 1.00 41.02 N ATOM 527 CA PRO A 32 3.617 -15.411 1.158 1.00 42.42 C ATOM 528 C PRO A 32 2.274 -16.029 0.746 1.00 72.05 C ATOM 529 O PRO A 32 2.162 -16.742 -0.250 1.00 64.04 O ATOM 530 CB PRO A 32 4.344 -16.306 2.170 1.00 41.30 C ATOM 531 CG PRO A 32 4.043 -15.718 3.511 1.00 74.11 C ATOM 532 CD PRO A 32 3.811 -14.254 3.304 1.00 2.45 C ATOM 0 HA PRO A 32 4.192 -15.270 0.243 1.00 42.42 H new ATOM 0 HB2 PRO A 32 3.994 -17.336 2.106 1.00 41.30 H new ATOM 0 HB3 PRO A 32 5.417 -16.322 1.980 1.00 41.30 H new ATOM 0 HG2 PRO A 32 3.164 -16.190 3.950 1.00 74.11 H new ATOM 0 HG3 PRO A 32 4.871 -15.884 4.200 1.00 74.11 H new ATOM 0 HD2 PRO A 32 3.049 -13.869 3.982 1.00 2.45 H new ATOM 0 HD3 PRO A 32 4.717 -13.675 3.482 1.00 2.45 H new ATOM 540 N ASN A 33 1.261 -15.709 1.529 1.00 3.01 N ATOM 541 CA ASN A 33 -0.112 -16.121 1.286 1.00 21.31 C ATOM 542 C ASN A 33 -0.723 -15.464 0.032 1.00 33.14 C ATOM 543 O ASN A 33 -1.329 -16.147 -0.797 1.00 31.23 O ATOM 544 CB ASN A 33 -0.970 -15.848 2.534 1.00 2.55 C ATOM 545 CG ASN A 33 -2.370 -15.408 2.193 1.00 74.14 C ATOM 546 OD1 ASN A 33 -3.282 -16.218 2.013 1.00 44.35 O ATOM 547 ND2 ASN A 33 -2.545 -14.111 2.150 1.00 23.32 N ATOM 0 H ASN A 33 1.370 -15.143 2.371 1.00 3.01 H new ATOM 0 HA ASN A 33 -0.101 -17.193 1.087 1.00 21.31 H new ATOM 0 HB2 ASN A 33 -1.016 -16.751 3.143 1.00 2.55 H new ATOM 0 HB3 ASN A 33 -0.489 -15.079 3.139 1.00 2.55 H new ATOM 0 HD21 ASN A 33 -3.471 -13.727 1.960 1.00 23.32 H new ATOM 0 HD22 ASN A 33 -1.755 -13.484 2.306 1.00 23.32 H new ATOM 554 N CYS A 34 -0.572 -14.159 -0.109 1.00 31.21 N ATOM 555 CA CYS A 34 -1.139 -13.485 -1.258 1.00 10.14 C ATOM 556 C CYS A 34 -0.019 -13.026 -2.204 1.00 35.12 C ATOM 557 O CYS A 34 0.369 -13.782 -3.105 1.00 40.43 O ATOM 558 CB CYS A 34 -1.984 -12.276 -0.805 1.00 41.22 C ATOM 559 SG CYS A 34 -3.063 -11.555 -2.087 1.00 42.43 S ATOM 0 H CYS A 34 -0.072 -13.557 0.545 1.00 31.21 H new ATOM 0 HA CYS A 34 -1.786 -14.182 -1.791 1.00 10.14 H new ATOM 0 HB2 CYS A 34 -2.604 -12.582 0.038 1.00 41.22 H new ATOM 0 HB3 CYS A 34 -1.311 -11.500 -0.441 1.00 41.22 H new ATOM 0 HG CYS A 34 -2.760 -10.302 -2.255 1.00 42.43 H new ATOM 564 N ALA A 35 0.526 -11.830 -1.988 1.00 64.13 N ATOM 565 CA ALA A 35 1.625 -11.327 -2.802 1.00 51.41 C ATOM 566 C ALA A 35 2.197 -10.095 -2.228 1.00 32.40 C ATOM 567 O ALA A 35 3.190 -10.152 -1.494 1.00 21.13 O ATOM 568 CB ALA A 35 1.218 -11.106 -4.260 1.00 23.41 C ATOM 0 H ALA A 35 0.221 -11.192 -1.253 1.00 64.13 H new ATOM 0 HA ALA A 35 2.394 -12.099 -2.796 1.00 51.41 H new ATOM 0 HB1 ALA A 35 2.072 -10.731 -4.823 1.00 23.41 H new ATOM 0 HB2 ALA A 35 0.885 -12.050 -4.692 1.00 23.41 H new ATOM 0 HB3 ALA A 35 0.407 -10.380 -4.305 1.00 23.41 H new ATOM 574 N LEU A 36 1.570 -8.991 -2.478 1.00 15.24 N ATOM 575 CA LEU A 36 2.162 -7.772 -2.110 1.00 71.45 C ATOM 576 C LEU A 36 1.077 -6.728 -1.924 1.00 50.32 C ATOM 577 O LEU A 36 0.366 -6.379 -2.872 1.00 62.14 O ATOM 578 CB LEU A 36 3.142 -7.391 -3.230 1.00 11.54 C ATOM 579 CG LEU A 36 4.349 -6.587 -2.813 1.00 4.04 C ATOM 580 CD1 LEU A 36 5.316 -6.413 -3.971 1.00 73.24 C ATOM 581 CD2 LEU A 36 3.970 -5.251 -2.234 1.00 24.53 C ATOM 0 H LEU A 36 0.659 -8.920 -2.931 1.00 15.24 H new ATOM 0 HA LEU A 36 2.704 -7.846 -1.167 1.00 71.45 H new ATOM 0 HB2 LEU A 36 3.489 -8.307 -3.708 1.00 11.54 H new ATOM 0 HB3 LEU A 36 2.597 -6.824 -3.985 1.00 11.54 H new ATOM 0 HG LEU A 36 4.848 -7.152 -2.026 1.00 4.04 H new ATOM 0 HD11 LEU A 36 6.176 -5.830 -3.642 1.00 73.24 H new ATOM 0 HD12 LEU A 36 5.651 -7.391 -4.315 1.00 73.24 H new ATOM 0 HD13 LEU A 36 4.816 -5.893 -4.788 1.00 73.24 H new ATOM 0 HD21 LEU A 36 4.872 -4.709 -1.949 1.00 24.53 H new ATOM 0 HD22 LEU A 36 3.420 -4.675 -2.978 1.00 24.53 H new ATOM 0 HD23 LEU A 36 3.343 -5.400 -1.355 1.00 24.53 H new ATOM 593 N GLN A 37 0.926 -6.268 -0.700 1.00 25.33 N ATOM 594 CA GLN A 37 -0.077 -5.283 -0.375 1.00 2.41 C ATOM 595 C GLN A 37 0.579 -4.118 0.331 1.00 41.20 C ATOM 596 O GLN A 37 1.400 -4.314 1.225 1.00 53.40 O ATOM 597 CB GLN A 37 -1.217 -5.869 0.494 1.00 33.32 C ATOM 598 CG GLN A 37 -1.997 -7.038 -0.144 1.00 21.54 C ATOM 599 CD GLN A 37 -1.230 -8.364 -0.196 1.00 71.50 C ATOM 600 OE1 GLN A 37 -1.403 -9.152 -1.098 1.00 3.22 O ATOM 601 NE2 GLN A 37 -0.419 -8.634 0.797 1.00 31.54 N ATOM 0 H GLN A 37 1.494 -6.566 0.093 1.00 25.33 H new ATOM 0 HA GLN A 37 -0.533 -4.946 -1.306 1.00 2.41 H new ATOM 0 HB2 GLN A 37 -0.793 -6.209 1.439 1.00 33.32 H new ATOM 0 HB3 GLN A 37 -1.920 -5.070 0.729 1.00 33.32 H new ATOM 0 HG2 GLN A 37 -2.920 -7.189 0.415 1.00 21.54 H new ATOM 0 HG3 GLN A 37 -2.281 -6.757 -1.158 1.00 21.54 H new ATOM 0 HE21 GLN A 37 -0.288 -7.955 1.547 1.00 31.54 H new ATOM 0 HE22 GLN A 37 0.081 -9.523 0.820 1.00 31.54 H new ATOM 610 N ILE A 38 0.258 -2.924 -0.091 1.00 25.23 N ATOM 611 CA ILE A 38 0.875 -1.727 0.447 1.00 15.02 C ATOM 612 C ILE A 38 -0.211 -0.820 1.008 1.00 11.22 C ATOM 613 O ILE A 38 -1.325 -0.841 0.512 1.00 31.24 O ATOM 614 CB ILE A 38 1.589 -0.974 -0.680 1.00 72.31 C ATOM 615 CG1 ILE A 38 2.418 -1.945 -1.510 1.00 33.30 C ATOM 616 CG2 ILE A 38 2.489 0.118 -0.100 1.00 1.14 C ATOM 617 CD1 ILE A 38 3.069 -1.312 -2.691 1.00 22.24 C ATOM 0 H ILE A 38 -0.437 -2.747 -0.816 1.00 25.23 H new ATOM 0 HA ILE A 38 1.585 -2.004 1.226 1.00 15.02 H new ATOM 0 HB ILE A 38 0.840 -0.508 -1.320 1.00 72.31 H new ATOM 0 HG12 ILE A 38 3.186 -2.389 -0.876 1.00 33.30 H new ATOM 0 HG13 ILE A 38 1.777 -2.758 -1.851 1.00 33.30 H new ATOM 0 HG21 ILE A 38 2.990 0.645 -0.912 1.00 1.14 H new ATOM 0 HG22 ILE A 38 1.884 0.822 0.471 1.00 1.14 H new ATOM 0 HG23 ILE A 38 3.235 -0.334 0.554 1.00 1.14 H new ATOM 0 HD11 ILE A 38 3.643 -2.062 -3.236 1.00 22.24 H new ATOM 0 HD12 ILE A 38 2.305 -0.893 -3.346 1.00 22.24 H new ATOM 0 HD13 ILE A 38 3.736 -0.517 -2.356 1.00 22.24 H new ATOM 629 N VAL A 39 0.103 -0.027 2.016 1.00 1.00 N ATOM 630 CA VAL A 39 -0.881 0.883 2.602 1.00 75.02 C ATOM 631 C VAL A 39 -0.338 2.303 2.693 1.00 13.51 C ATOM 632 O VAL A 39 0.798 2.499 3.065 1.00 40.44 O ATOM 633 CB VAL A 39 -1.380 0.413 3.996 1.00 25.42 C ATOM 634 CG1 VAL A 39 -2.131 -0.909 3.875 1.00 65.11 C ATOM 635 CG2 VAL A 39 -0.215 0.280 4.980 1.00 3.33 C ATOM 0 H VAL A 39 1.026 0.010 2.449 1.00 1.00 H new ATOM 0 HA VAL A 39 -1.738 0.874 1.928 1.00 75.02 H new ATOM 0 HB VAL A 39 -2.064 1.168 4.383 1.00 25.42 H new ATOM 0 HG11 VAL A 39 -2.474 -1.224 4.860 1.00 65.11 H new ATOM 0 HG12 VAL A 39 -2.990 -0.781 3.216 1.00 65.11 H new ATOM 0 HG13 VAL A 39 -1.467 -1.668 3.462 1.00 65.11 H new ATOM 0 HG21 VAL A 39 -0.592 -0.050 5.948 1.00 3.33 H new ATOM 0 HG22 VAL A 39 0.500 -0.450 4.601 1.00 3.33 H new ATOM 0 HG23 VAL A 39 0.278 1.246 5.093 1.00 3.33 H new ATOM 645 N ALA A 40 -1.152 3.270 2.331 1.00 32.25 N ATOM 646 CA ALA A 40 -0.784 4.676 2.378 1.00 63.31 C ATOM 647 C ALA A 40 -1.725 5.428 3.255 1.00 33.31 C ATOM 648 O ALA A 40 -2.931 5.396 3.024 1.00 1.22 O ATOM 649 CB ALA A 40 -0.885 5.298 0.997 1.00 40.41 C ATOM 0 H ALA A 40 -2.099 3.105 1.991 1.00 32.25 H new ATOM 0 HA ALA A 40 0.236 4.732 2.757 1.00 63.31 H new ATOM 0 HB1 ALA A 40 -0.606 6.350 1.051 1.00 40.41 H new ATOM 0 HB2 ALA A 40 -0.213 4.779 0.314 1.00 40.41 H new ATOM 0 HB3 ALA A 40 -1.909 5.212 0.633 1.00 40.41 H new ATOM 655 N ARG A 41 -1.220 6.094 4.253 1.00 43.12 N ATOM 656 CA ARG A 41 -2.074 6.956 5.005 1.00 13.42 C ATOM 657 C ARG A 41 -1.804 8.359 4.614 1.00 4.15 C ATOM 658 O ARG A 41 -0.658 8.808 4.646 1.00 72.12 O ATOM 659 CB ARG A 41 -1.979 6.754 6.501 1.00 23.40 C ATOM 660 CG ARG A 41 -2.955 7.606 7.258 1.00 33.13 C ATOM 661 CD ARG A 41 -3.150 7.068 8.648 1.00 42.35 C ATOM 662 NE ARG A 41 -4.278 7.697 9.323 1.00 23.22 N ATOM 663 CZ ARG A 41 -4.853 7.237 10.434 1.00 73.52 C ATOM 664 NH1 ARG A 41 -4.323 6.209 11.090 1.00 75.23 N ATOM 665 NH2 ARG A 41 -5.951 7.822 10.894 1.00 73.24 N ATOM 0 H ARG A 41 -0.247 6.058 4.557 1.00 43.12 H new ATOM 0 HA ARG A 41 -3.105 6.699 4.762 1.00 13.42 H new ATOM 0 HB2 ARG A 41 -2.159 5.705 6.735 1.00 23.40 H new ATOM 0 HB3 ARG A 41 -0.967 6.985 6.832 1.00 23.40 H new ATOM 0 HG2 ARG A 41 -2.591 8.632 7.306 1.00 33.13 H new ATOM 0 HG3 ARG A 41 -3.910 7.631 6.733 1.00 33.13 H new ATOM 0 HD2 ARG A 41 -3.310 5.991 8.601 1.00 42.35 H new ATOM 0 HD3 ARG A 41 -2.243 7.230 9.230 1.00 42.35 H new ATOM 0 HE ARG A 41 -4.655 8.552 8.915 1.00 23.22 H new ATOM 0 HH11 ARG A 41 -3.471 5.767 10.744 1.00 75.23 H new ATOM 0 HH12 ARG A 41 -4.768 5.862 11.940 1.00 75.23 H new ATOM 0 HH21 ARG A 41 -6.350 8.619 10.398 1.00 73.24 H new ATOM 0 HH22 ARG A 41 -6.396 7.475 11.744 1.00 73.24 H new ATOM 679 N LEU A 42 -2.833 9.043 4.233 1.00 70.12 N ATOM 680 CA LEU A 42 -2.692 10.383 3.709 1.00 73.53 C ATOM 681 C LEU A 42 -2.436 11.364 4.824 1.00 45.20 C ATOM 682 O LEU A 42 -3.048 11.278 5.866 1.00 41.44 O ATOM 683 CB LEU A 42 -3.941 10.811 2.908 1.00 71.04 C ATOM 684 CG LEU A 42 -4.423 9.842 1.804 1.00 70.43 C ATOM 685 CD1 LEU A 42 -5.365 10.509 0.815 1.00 55.00 C ATOM 686 CD2 LEU A 42 -3.287 9.104 1.106 1.00 73.12 C ATOM 0 H LEU A 42 -3.793 8.701 4.271 1.00 70.12 H new ATOM 0 HA LEU A 42 -1.838 10.382 3.032 1.00 73.53 H new ATOM 0 HB2 LEU A 42 -4.761 10.961 3.610 1.00 71.04 H new ATOM 0 HB3 LEU A 42 -3.735 11.777 2.447 1.00 71.04 H new ATOM 0 HG LEU A 42 -4.999 9.076 2.324 1.00 70.43 H new ATOM 0 HD11 LEU A 42 -5.673 9.785 0.061 1.00 55.00 H new ATOM 0 HD12 LEU A 42 -6.244 10.880 1.343 1.00 55.00 H new ATOM 0 HD13 LEU A 42 -4.854 11.342 0.331 1.00 55.00 H new ATOM 0 HD21 LEU A 42 -3.697 8.442 0.344 1.00 73.12 H new ATOM 0 HD22 LEU A 42 -2.618 9.826 0.637 1.00 73.12 H new ATOM 0 HD23 LEU A 42 -2.732 8.516 1.837 1.00 73.12 H new ATOM 698 N LYS A 43 -1.516 12.266 4.610 1.00 70.20 N ATOM 699 CA LYS A 43 -1.224 13.318 5.577 1.00 4.20 C ATOM 700 C LYS A 43 -2.405 14.267 5.631 1.00 24.23 C ATOM 701 O LYS A 43 -2.805 14.746 6.695 1.00 61.22 O ATOM 702 CB LYS A 43 0.003 14.107 5.142 1.00 64.33 C ATOM 703 CG LYS A 43 1.239 13.318 5.000 1.00 31.20 C ATOM 704 CD LYS A 43 2.314 14.187 4.429 1.00 20.02 C ATOM 705 CE LYS A 43 3.613 13.494 4.484 1.00 33.15 C ATOM 706 NZ LYS A 43 4.675 14.278 3.839 1.00 31.01 N ATOM 0 H LYS A 43 -0.943 12.302 3.767 1.00 70.20 H new ATOM 0 HA LYS A 43 -1.039 12.867 6.552 1.00 4.20 H new ATOM 0 HB2 LYS A 43 -0.214 14.588 4.188 1.00 64.33 H new ATOM 0 HB3 LYS A 43 0.180 14.902 5.867 1.00 64.33 H new ATOM 0 HG2 LYS A 43 1.548 12.926 5.969 1.00 31.20 H new ATOM 0 HG3 LYS A 43 1.065 12.460 4.350 1.00 31.20 H new ATOM 0 HD2 LYS A 43 2.074 14.444 3.397 1.00 20.02 H new ATOM 0 HD3 LYS A 43 2.369 15.123 4.986 1.00 20.02 H new ATOM 0 HE2 LYS A 43 3.881 13.305 5.524 1.00 33.15 H new ATOM 0 HE3 LYS A 43 3.529 12.524 3.995 1.00 33.15 H new ATOM 0 HZ1 LYS A 43 5.577 13.766 3.912 1.00 31.01 H new ATOM 0 HZ2 LYS A 43 4.439 14.423 2.836 1.00 31.01 H new ATOM 0 HZ3 LYS A 43 4.761 15.201 4.311 1.00 31.01 H new ATOM 720 N ASN A 44 -2.947 14.527 4.457 1.00 64.53 N ATOM 721 CA ASN A 44 -4.076 15.414 4.280 1.00 73.32 C ATOM 722 C ASN A 44 -5.387 14.741 4.678 1.00 53.23 C ATOM 723 O ASN A 44 -6.034 15.160 5.642 1.00 32.14 O ATOM 724 CB ASN A 44 -4.130 15.895 2.819 1.00 2.52 C ATOM 725 CG ASN A 44 -5.370 16.714 2.446 1.00 14.23 C ATOM 726 OD1 ASN A 44 -5.835 16.644 1.305 1.00 54.33 O ATOM 727 ND2 ASN A 44 -5.878 17.506 3.351 1.00 3.11 N ATOM 0 H ASN A 44 -2.608 14.120 3.586 1.00 64.53 H new ATOM 0 HA ASN A 44 -3.944 16.274 4.937 1.00 73.32 H new ATOM 0 HB2 ASN A 44 -3.243 16.497 2.619 1.00 2.52 H new ATOM 0 HB3 ASN A 44 -4.079 15.025 2.165 1.00 2.52 H new ATOM 0 HD21 ASN A 44 -6.683 18.090 3.124 1.00 3.11 H new ATOM 0 HD22 ASN A 44 -5.470 17.541 4.285 1.00 3.11 H new ATOM 734 N ASN A 45 -5.769 13.690 3.949 1.00 1.23 N ATOM 735 CA ASN A 45 -7.054 13.014 4.195 1.00 2.23 C ATOM 736 C ASN A 45 -7.032 12.297 5.543 1.00 72.34 C ATOM 737 O ASN A 45 -8.050 12.173 6.211 1.00 2.12 O ATOM 738 CB ASN A 45 -7.367 12.002 3.086 1.00 50.00 C ATOM 739 CG ASN A 45 -8.835 11.560 3.028 1.00 32.42 C ATOM 740 OD1 ASN A 45 -9.556 11.596 4.003 1.00 64.25 O ATOM 741 ND2 ASN A 45 -9.258 11.094 1.884 1.00 50.51 N ATOM 0 H ASN A 45 -5.217 13.289 3.191 1.00 1.23 H new ATOM 0 HA ASN A 45 -7.832 13.778 4.203 1.00 2.23 H new ATOM 0 HB2 ASN A 45 -7.093 12.438 2.125 1.00 50.00 H new ATOM 0 HB3 ASN A 45 -6.740 11.121 3.227 1.00 50.00 H new ATOM 0 HD21 ASN A 45 -10.214 10.750 1.796 1.00 50.51 H new ATOM 0 HD22 ASN A 45 -8.632 11.074 1.079 1.00 50.51 H new ATOM 748 N ASN A 46 -5.840 11.837 5.930 1.00 1.21 N ATOM 749 CA ASN A 46 -5.611 11.066 7.174 1.00 23.20 C ATOM 750 C ASN A 46 -6.281 9.698 7.063 1.00 34.14 C ATOM 751 O ASN A 46 -6.451 8.975 8.031 1.00 61.52 O ATOM 752 CB ASN A 46 -6.064 11.863 8.433 1.00 54.12 C ATOM 753 CG ASN A 46 -5.645 11.210 9.742 1.00 4.43 C ATOM 754 OD1 ASN A 46 -4.636 10.523 9.803 1.00 34.50 O ATOM 755 ND2 ASN A 46 -6.400 11.432 10.790 1.00 5.02 N ATOM 0 H ASN A 46 -4.989 11.987 5.387 1.00 1.21 H new ATOM 0 HA ASN A 46 -4.541 10.901 7.300 1.00 23.20 H new ATOM 0 HB2 ASN A 46 -5.647 12.869 8.387 1.00 54.12 H new ATOM 0 HB3 ASN A 46 -7.149 11.967 8.418 1.00 54.12 H new ATOM 0 HD21 ASN A 46 -6.152 11.026 11.692 1.00 5.02 H new ATOM 0 HD22 ASN A 46 -7.236 12.011 10.703 1.00 5.02 H new ATOM 762 N ARG A 47 -6.608 9.343 5.843 1.00 72.21 N ATOM 763 CA ARG A 47 -7.198 8.067 5.545 1.00 35.31 C ATOM 764 C ARG A 47 -6.210 7.195 4.855 1.00 40.04 C ATOM 765 O ARG A 47 -5.296 7.682 4.183 1.00 41.42 O ATOM 766 CB ARG A 47 -8.485 8.179 4.741 1.00 14.25 C ATOM 767 CG ARG A 47 -9.643 8.785 5.513 1.00 12.43 C ATOM 768 CD ARG A 47 -10.903 8.790 4.680 1.00 64.24 C ATOM 769 NE ARG A 47 -12.048 9.365 5.387 1.00 54.53 N ATOM 770 CZ ARG A 47 -13.294 9.400 4.889 1.00 65.05 C ATOM 771 NH1 ARG A 47 -13.548 8.862 3.695 1.00 73.43 N ATOM 772 NH2 ARG A 47 -14.278 9.974 5.574 1.00 13.24 N ATOM 0 H ARG A 47 -6.470 9.938 5.026 1.00 72.21 H new ATOM 0 HA ARG A 47 -7.475 7.612 6.496 1.00 35.31 H new ATOM 0 HB2 ARG A 47 -8.296 8.784 3.854 1.00 14.25 H new ATOM 0 HB3 ARG A 47 -8.772 7.186 4.394 1.00 14.25 H new ATOM 0 HG2 ARG A 47 -9.810 8.219 6.429 1.00 12.43 H new ATOM 0 HG3 ARG A 47 -9.394 9.804 5.809 1.00 12.43 H new ATOM 0 HD2 ARG A 47 -10.726 9.355 3.765 1.00 64.24 H new ATOM 0 HD3 ARG A 47 -11.141 7.769 4.383 1.00 64.24 H new ATOM 0 HE ARG A 47 -11.890 9.763 6.313 1.00 54.53 H new ATOM 0 HH11 ARG A 47 -12.796 8.425 3.162 1.00 73.43 H new ATOM 0 HH12 ARG A 47 -14.494 8.888 3.315 1.00 73.43 H new ATOM 0 HH21 ARG A 47 -14.089 10.392 6.485 1.00 13.24 H new ATOM 0 HH22 ARG A 47 -15.222 9.996 5.189 1.00 13.24 H new ATOM 786 N GLN A 48 -6.367 5.940 5.038 1.00 41.15 N ATOM 787 CA GLN A 48 -5.498 4.973 4.524 1.00 65.24 C ATOM 788 C GLN A 48 -6.101 4.214 3.356 1.00 4.32 C ATOM 789 O GLN A 48 -7.215 3.674 3.437 1.00 53.10 O ATOM 790 CB GLN A 48 -5.076 4.053 5.647 1.00 33.42 C ATOM 791 CG GLN A 48 -4.490 2.753 5.199 1.00 51.53 C ATOM 792 CD GLN A 48 -3.954 1.932 6.337 1.00 34.03 C ATOM 793 OE1 GLN A 48 -3.484 2.468 7.336 1.00 10.22 O ATOM 794 NE2 GLN A 48 -4.051 0.637 6.220 1.00 54.04 N ATOM 0 H GLN A 48 -7.141 5.549 5.575 1.00 41.15 H new ATOM 0 HA GLN A 48 -4.617 5.470 4.118 1.00 65.24 H new ATOM 0 HB2 GLN A 48 -4.345 4.571 6.268 1.00 33.42 H new ATOM 0 HB3 GLN A 48 -5.942 3.848 6.277 1.00 33.42 H new ATOM 0 HG2 GLN A 48 -5.252 2.179 4.671 1.00 51.53 H new ATOM 0 HG3 GLN A 48 -3.687 2.948 4.488 1.00 51.53 H new ATOM 0 HE21 GLN A 48 -4.448 0.230 5.373 1.00 54.04 H new ATOM 0 HE22 GLN A 48 -3.730 0.031 6.975 1.00 54.04 H new ATOM 803 N VAL A 49 -5.364 4.189 2.283 1.00 24.11 N ATOM 804 CA VAL A 49 -5.721 3.472 1.088 1.00 14.20 C ATOM 805 C VAL A 49 -4.579 2.548 0.715 1.00 53.13 C ATOM 806 O VAL A 49 -3.421 2.855 0.978 1.00 14.10 O ATOM 807 CB VAL A 49 -6.049 4.429 -0.108 1.00 31.31 C ATOM 808 CG1 VAL A 49 -7.274 5.278 0.201 1.00 33.05 C ATOM 809 CG2 VAL A 49 -4.861 5.330 -0.445 1.00 33.41 C ATOM 0 H VAL A 49 -4.473 4.680 2.211 1.00 24.11 H new ATOM 0 HA VAL A 49 -6.627 2.901 1.293 1.00 14.20 H new ATOM 0 HB VAL A 49 -6.261 3.805 -0.976 1.00 31.31 H new ATOM 0 HG11 VAL A 49 -7.484 5.935 -0.643 1.00 33.05 H new ATOM 0 HG12 VAL A 49 -8.132 4.629 0.377 1.00 33.05 H new ATOM 0 HG13 VAL A 49 -7.085 5.879 1.091 1.00 33.05 H new ATOM 0 HG21 VAL A 49 -5.123 5.981 -1.279 1.00 33.41 H new ATOM 0 HG22 VAL A 49 -4.607 5.938 0.424 1.00 33.41 H new ATOM 0 HG23 VAL A 49 -4.004 4.715 -0.720 1.00 33.41 H new ATOM 819 N CYS A 50 -4.898 1.418 0.180 1.00 72.22 N ATOM 820 CA CYS A 50 -3.899 0.480 -0.273 1.00 61.23 C ATOM 821 C CYS A 50 -3.244 0.980 -1.540 1.00 64.10 C ATOM 822 O CYS A 50 -3.907 1.530 -2.398 1.00 71.42 O ATOM 823 CB CYS A 50 -4.525 -0.882 -0.490 1.00 41.51 C ATOM 824 SG CYS A 50 -5.149 -1.651 1.038 1.00 30.23 S ATOM 0 H CYS A 50 -5.859 1.108 0.039 1.00 72.22 H new ATOM 0 HA CYS A 50 -3.129 0.387 0.492 1.00 61.23 H new ATOM 0 HB2 CYS A 50 -5.347 -0.786 -1.200 1.00 41.51 H new ATOM 0 HB3 CYS A 50 -3.787 -1.543 -0.944 1.00 41.51 H new ATOM 829 N ILE A 51 -1.955 0.808 -1.653 1.00 11.34 N ATOM 830 CA ILE A 51 -1.246 1.288 -2.815 1.00 54.12 C ATOM 831 C ILE A 51 -0.929 0.112 -3.710 1.00 45.53 C ATOM 832 O ILE A 51 -0.620 -0.980 -3.215 1.00 30.42 O ATOM 833 CB ILE A 51 0.099 1.944 -2.456 1.00 63.14 C ATOM 834 CG1 ILE A 51 -0.012 2.789 -1.195 1.00 52.14 C ATOM 835 CG2 ILE A 51 0.533 2.821 -3.617 1.00 74.30 C ATOM 836 CD1 ILE A 51 1.309 3.404 -0.765 1.00 75.30 C ATOM 0 H ILE A 51 -1.373 0.341 -0.958 1.00 11.34 H new ATOM 0 HA ILE A 51 -1.886 2.027 -3.297 1.00 54.12 H new ATOM 0 HB ILE A 51 0.833 1.160 -2.268 1.00 63.14 H new ATOM 0 HG12 ILE A 51 -0.738 3.585 -1.362 1.00 52.14 H new ATOM 0 HG13 ILE A 51 -0.398 2.171 -0.384 1.00 52.14 H new ATOM 0 HG21 ILE A 51 1.486 3.294 -3.379 1.00 74.30 H new ATOM 0 HG22 ILE A 51 0.645 2.210 -4.513 1.00 74.30 H new ATOM 0 HG23 ILE A 51 -0.220 3.589 -3.794 1.00 74.30 H new ATOM 0 HD11 ILE A 51 1.159 3.993 0.140 1.00 75.30 H new ATOM 0 HD12 ILE A 51 2.031 2.612 -0.567 1.00 75.30 H new ATOM 0 HD13 ILE A 51 1.686 4.048 -1.559 1.00 75.30 H new ATOM 848 N ASP A 52 -1.004 0.316 -5.002 1.00 31.33 N ATOM 849 CA ASP A 52 -0.672 -0.738 -5.941 1.00 11.00 C ATOM 850 C ASP A 52 0.850 -0.762 -6.116 1.00 53.02 C ATOM 851 O ASP A 52 1.466 0.289 -6.351 1.00 61.34 O ATOM 852 CB ASP A 52 -1.336 -0.486 -7.303 1.00 65.24 C ATOM 853 CG ASP A 52 -1.218 -1.675 -8.246 1.00 31.10 C ATOM 854 OD1 ASP A 52 -0.122 -1.969 -8.715 1.00 40.41 O ATOM 855 OD2 ASP A 52 -2.250 -2.346 -8.521 1.00 52.53 O ATOM 0 H ASP A 52 -1.290 1.196 -5.430 1.00 31.33 H new ATOM 0 HA ASP A 52 -1.034 -1.691 -5.556 1.00 11.00 H new ATOM 0 HB2 ASP A 52 -2.390 -0.252 -7.151 1.00 65.24 H new ATOM 0 HB3 ASP A 52 -0.880 0.388 -7.768 1.00 65.24 H new ATOM 860 N PRO A 53 1.482 -1.945 -6.006 1.00 41.12 N ATOM 861 CA PRO A 53 2.949 -2.093 -6.121 1.00 70.21 C ATOM 862 C PRO A 53 3.528 -1.806 -7.531 1.00 72.32 C ATOM 863 O PRO A 53 4.695 -2.105 -7.791 1.00 32.40 O ATOM 864 CB PRO A 53 3.188 -3.557 -5.736 1.00 53.50 C ATOM 865 CG PRO A 53 1.902 -4.240 -6.038 1.00 55.52 C ATOM 866 CD PRO A 53 0.829 -3.239 -5.724 1.00 4.34 C ATOM 0 HA PRO A 53 3.453 -1.362 -5.489 1.00 70.21 H new ATOM 0 HB2 PRO A 53 4.010 -3.988 -6.308 1.00 53.50 H new ATOM 0 HB3 PRO A 53 3.449 -3.652 -4.682 1.00 53.50 H new ATOM 0 HG2 PRO A 53 1.858 -4.547 -7.083 1.00 55.52 H new ATOM 0 HG3 PRO A 53 1.786 -5.141 -5.436 1.00 55.52 H new ATOM 0 HD2 PRO A 53 -0.055 -3.388 -6.345 1.00 4.34 H new ATOM 0 HD3 PRO A 53 0.505 -3.309 -4.686 1.00 4.34 H new ATOM 874 N LYS A 54 2.730 -1.251 -8.425 1.00 23.14 N ATOM 875 CA LYS A 54 3.222 -0.896 -9.752 1.00 52.43 C ATOM 876 C LYS A 54 3.891 0.469 -9.713 1.00 41.41 C ATOM 877 O LYS A 54 4.658 0.815 -10.609 1.00 62.24 O ATOM 878 CB LYS A 54 2.086 -0.881 -10.798 1.00 1.03 C ATOM 879 CG LYS A 54 1.031 0.213 -10.570 1.00 11.22 C ATOM 880 CD LYS A 54 -0.114 0.141 -11.581 1.00 34.52 C ATOM 881 CE LYS A 54 0.367 0.299 -13.019 1.00 13.32 C ATOM 882 NZ LYS A 54 -0.750 0.260 -13.983 1.00 43.41 N ATOM 0 H LYS A 54 1.746 -1.036 -8.263 1.00 23.14 H new ATOM 0 HA LYS A 54 3.946 -1.656 -10.047 1.00 52.43 H new ATOM 0 HB2 LYS A 54 2.522 -0.749 -11.788 1.00 1.03 H new ATOM 0 HB3 LYS A 54 1.592 -1.852 -10.794 1.00 1.03 H new ATOM 0 HG2 LYS A 54 0.628 0.120 -9.562 1.00 11.22 H new ATOM 0 HG3 LYS A 54 1.507 1.191 -10.634 1.00 11.22 H new ATOM 0 HD2 LYS A 54 -0.628 -0.815 -11.476 1.00 34.52 H new ATOM 0 HD3 LYS A 54 -0.842 0.921 -11.357 1.00 34.52 H new ATOM 0 HE2 LYS A 54 0.901 1.244 -13.121 1.00 13.32 H new ATOM 0 HE3 LYS A 54 1.076 -0.495 -13.253 1.00 13.32 H new ATOM 0 HZ1 LYS A 54 -0.379 0.371 -14.948 1.00 43.41 H new ATOM 0 HZ2 LYS A 54 -1.245 -0.651 -13.905 1.00 43.41 H new ATOM 0 HZ3 LYS A 54 -1.414 1.033 -13.776 1.00 43.41 H new ATOM 896 N LEU A 55 3.593 1.251 -8.680 1.00 61.43 N ATOM 897 CA LEU A 55 4.171 2.580 -8.565 1.00 54.13 C ATOM 898 C LEU A 55 5.675 2.509 -8.364 1.00 11.35 C ATOM 899 O LEU A 55 6.171 1.877 -7.418 1.00 63.44 O ATOM 900 CB LEU A 55 3.499 3.408 -7.471 1.00 14.13 C ATOM 901 CG LEU A 55 2.005 3.679 -7.659 1.00 23.24 C ATOM 902 CD1 LEU A 55 1.473 4.551 -6.538 1.00 70.02 C ATOM 903 CD2 LEU A 55 1.746 4.329 -8.999 1.00 53.42 C ATOM 0 H LEU A 55 2.963 0.990 -7.921 1.00 61.43 H new ATOM 0 HA LEU A 55 3.984 3.094 -9.508 1.00 54.13 H new ATOM 0 HB2 LEU A 55 3.639 2.897 -6.518 1.00 14.13 H new ATOM 0 HB3 LEU A 55 4.016 4.365 -7.398 1.00 14.13 H new ATOM 0 HG LEU A 55 1.481 2.724 -7.631 1.00 23.24 H new ATOM 0 HD11 LEU A 55 0.409 4.731 -6.691 1.00 70.02 H new ATOM 0 HD12 LEU A 55 1.622 4.047 -5.583 1.00 70.02 H new ATOM 0 HD13 LEU A 55 2.005 5.502 -6.533 1.00 70.02 H new ATOM 0 HD21 LEU A 55 0.678 4.514 -9.113 1.00 53.42 H new ATOM 0 HD22 LEU A 55 2.286 5.274 -9.055 1.00 53.42 H new ATOM 0 HD23 LEU A 55 2.088 3.668 -9.796 1.00 53.42 H new ATOM 915 N LYS A 56 6.385 3.174 -9.247 1.00 54.23 N ATOM 916 CA LYS A 56 7.829 3.152 -9.286 1.00 15.11 C ATOM 917 C LYS A 56 8.401 3.797 -8.034 1.00 40.23 C ATOM 918 O LYS A 56 9.414 3.334 -7.501 1.00 31.13 O ATOM 919 CB LYS A 56 8.324 3.842 -10.594 1.00 24.41 C ATOM 920 CG LYS A 56 9.832 3.726 -10.932 1.00 70.04 C ATOM 921 CD LYS A 56 10.766 4.566 -10.046 1.00 12.24 C ATOM 922 CE LYS A 56 10.496 6.063 -10.181 1.00 75.34 C ATOM 923 NZ LYS A 56 11.517 6.887 -9.486 1.00 22.31 N ATOM 0 H LYS A 56 5.966 3.757 -9.972 1.00 54.23 H new ATOM 0 HA LYS A 56 8.186 2.122 -9.300 1.00 15.11 H new ATOM 0 HB2 LYS A 56 7.758 3.428 -11.429 1.00 24.41 H new ATOM 0 HB3 LYS A 56 8.073 4.901 -10.533 1.00 24.41 H new ATOM 0 HG2 LYS A 56 10.126 2.679 -10.854 1.00 70.04 H new ATOM 0 HG3 LYS A 56 9.979 4.022 -11.971 1.00 70.04 H new ATOM 0 HD2 LYS A 56 10.641 4.268 -9.005 1.00 12.24 H new ATOM 0 HD3 LYS A 56 11.802 4.360 -10.315 1.00 12.24 H new ATOM 0 HE2 LYS A 56 10.474 6.332 -11.237 1.00 75.34 H new ATOM 0 HE3 LYS A 56 9.511 6.290 -9.773 1.00 75.34 H new ATOM 0 HZ1 LYS A 56 11.237 7.888 -9.519 1.00 22.31 H new ATOM 0 HZ2 LYS A 56 11.594 6.582 -8.495 1.00 22.31 H new ATOM 0 HZ3 LYS A 56 12.437 6.769 -9.957 1.00 22.31 H new ATOM 937 N TRP A 57 7.742 4.840 -7.538 1.00 71.04 N ATOM 938 CA TRP A 57 8.240 5.507 -6.356 1.00 60.30 C ATOM 939 C TRP A 57 8.154 4.580 -5.141 1.00 61.52 C ATOM 940 O TRP A 57 8.992 4.636 -4.259 1.00 53.35 O ATOM 941 CB TRP A 57 7.554 6.888 -6.080 1.00 13.14 C ATOM 942 CG TRP A 57 6.094 6.861 -5.672 1.00 75.44 C ATOM 943 CD1 TRP A 57 5.002 7.104 -6.456 1.00 13.34 C ATOM 944 CD2 TRP A 57 5.587 6.604 -4.358 1.00 14.14 C ATOM 945 NE1 TRP A 57 3.852 7.007 -5.702 1.00 13.04 N ATOM 946 CE2 TRP A 57 4.187 6.696 -4.416 1.00 64.43 C ATOM 947 CE3 TRP A 57 6.189 6.295 -3.142 1.00 73.34 C ATOM 948 CZ2 TRP A 57 3.385 6.492 -3.297 1.00 75.44 C ATOM 949 CZ3 TRP A 57 5.400 6.095 -2.045 1.00 51.43 C ATOM 950 CH2 TRP A 57 4.008 6.194 -2.128 1.00 24.33 C ATOM 0 H TRP A 57 6.884 5.229 -7.929 1.00 71.04 H new ATOM 0 HA TRP A 57 9.288 5.739 -6.546 1.00 60.30 H new ATOM 0 HB2 TRP A 57 8.116 7.395 -5.295 1.00 13.14 H new ATOM 0 HB3 TRP A 57 7.643 7.497 -6.980 1.00 13.14 H new ATOM 0 HD1 TRP A 57 5.035 7.337 -7.510 1.00 13.34 H new ATOM 0 HE1 TRP A 57 2.903 7.145 -6.049 1.00 13.04 H new ATOM 0 HE3 TRP A 57 7.263 6.215 -3.067 1.00 73.34 H new ATOM 0 HZ2 TRP A 57 2.309 6.568 -3.356 1.00 75.44 H new ATOM 0 HZ3 TRP A 57 5.859 5.856 -1.097 1.00 51.43 H new ATOM 0 HH2 TRP A 57 3.414 6.030 -1.241 1.00 24.33 H new ATOM 961 N ILE A 58 7.150 3.705 -5.143 1.00 75.54 N ATOM 962 CA ILE A 58 6.916 2.755 -4.056 1.00 13.43 C ATOM 963 C ILE A 58 8.058 1.771 -3.927 1.00 25.31 C ATOM 964 O ILE A 58 8.672 1.642 -2.865 1.00 61.44 O ATOM 965 CB ILE A 58 5.611 1.936 -4.349 1.00 51.21 C ATOM 966 CG1 ILE A 58 4.361 2.733 -4.036 1.00 4.55 C ATOM 967 CG2 ILE A 58 5.593 0.594 -3.634 1.00 1.14 C ATOM 968 CD1 ILE A 58 4.185 2.967 -2.578 1.00 25.41 C ATOM 0 H ILE A 58 6.472 3.634 -5.902 1.00 75.54 H new ATOM 0 HA ILE A 58 6.826 3.327 -3.132 1.00 13.43 H new ATOM 0 HB ILE A 58 5.617 1.731 -5.419 1.00 51.21 H new ATOM 0 HG12 ILE A 58 4.407 3.692 -4.552 1.00 4.55 H new ATOM 0 HG13 ILE A 58 3.490 2.204 -4.424 1.00 4.55 H new ATOM 0 HG21 ILE A 58 4.668 0.068 -3.871 1.00 1.14 H new ATOM 0 HG22 ILE A 58 6.444 -0.004 -3.960 1.00 1.14 H new ATOM 0 HG23 ILE A 58 5.654 0.754 -2.558 1.00 1.14 H new ATOM 0 HD11 ILE A 58 3.275 3.542 -2.409 1.00 25.41 H new ATOM 0 HD12 ILE A 58 4.110 2.010 -2.062 1.00 25.41 H new ATOM 0 HD13 ILE A 58 5.041 3.521 -2.192 1.00 25.41 H new ATOM 980 N GLN A 59 8.374 1.144 -5.016 1.00 22.55 N ATOM 981 CA GLN A 59 9.336 0.079 -5.029 1.00 10.44 C ATOM 982 C GLN A 59 10.747 0.601 -4.848 1.00 54.23 C ATOM 983 O GLN A 59 11.599 -0.035 -4.256 1.00 44.02 O ATOM 984 CB GLN A 59 9.151 -0.740 -6.292 1.00 64.54 C ATOM 985 CG GLN A 59 9.326 0.025 -7.587 1.00 1.50 C ATOM 986 CD GLN A 59 8.781 -0.736 -8.769 1.00 35.24 C ATOM 987 OE1 GLN A 59 8.368 -0.144 -9.767 1.00 65.22 O ATOM 988 NE2 GLN A 59 8.705 -2.039 -8.643 1.00 42.35 N ATOM 0 H GLN A 59 7.971 1.355 -5.929 1.00 22.55 H new ATOM 0 HA GLN A 59 9.168 -0.581 -4.178 1.00 10.44 H new ATOM 0 HB2 GLN A 59 9.862 -1.566 -6.278 1.00 64.54 H new ATOM 0 HB3 GLN A 59 8.153 -1.178 -6.279 1.00 64.54 H new ATOM 0 HG2 GLN A 59 8.820 0.988 -7.511 1.00 1.50 H new ATOM 0 HG3 GLN A 59 10.384 0.232 -7.746 1.00 1.50 H new ATOM 0 HE21 GLN A 59 9.059 -2.491 -7.800 1.00 42.35 H new ATOM 0 HE22 GLN A 59 8.292 -2.600 -9.388 1.00 42.35 H new ATOM 997 N GLU A 60 10.960 1.780 -5.312 1.00 43.25 N ATOM 998 CA GLU A 60 12.242 2.417 -5.212 1.00 5.41 C ATOM 999 C GLU A 60 12.479 2.970 -3.799 1.00 64.15 C ATOM 1000 O GLU A 60 13.614 3.175 -3.369 1.00 3.24 O ATOM 1001 CB GLU A 60 12.328 3.490 -6.289 1.00 43.11 C ATOM 1002 CG GLU A 60 13.581 4.318 -6.340 1.00 51.52 C ATOM 1003 CD GLU A 60 13.458 5.387 -7.386 1.00 52.34 C ATOM 1004 OE1 GLU A 60 12.747 6.388 -7.134 1.00 2.23 O ATOM 1005 OE2 GLU A 60 14.037 5.249 -8.481 1.00 63.00 O ATOM 0 H GLU A 60 10.248 2.343 -5.778 1.00 43.25 H new ATOM 0 HA GLU A 60 13.039 1.692 -5.379 1.00 5.41 H new ATOM 0 HB2 GLU A 60 12.204 3.006 -7.258 1.00 43.11 H new ATOM 0 HB3 GLU A 60 11.482 4.166 -6.160 1.00 43.11 H new ATOM 0 HG2 GLU A 60 13.764 4.772 -5.366 1.00 51.52 H new ATOM 0 HG3 GLU A 60 14.437 3.681 -6.561 1.00 51.52 H new ATOM 1012 N TYR A 61 11.425 3.142 -3.075 1.00 61.41 N ATOM 1013 CA TYR A 61 11.511 3.725 -1.774 1.00 30.44 C ATOM 1014 C TYR A 61 11.368 2.666 -0.712 1.00 1.34 C ATOM 1015 O TYR A 61 12.296 2.382 0.023 1.00 41.23 O ATOM 1016 CB TYR A 61 10.460 4.837 -1.631 1.00 31.22 C ATOM 1017 CG TYR A 61 10.357 5.469 -0.271 1.00 64.10 C ATOM 1018 CD1 TYR A 61 11.476 5.949 0.386 1.00 65.31 C ATOM 1019 CD2 TYR A 61 9.122 5.612 0.341 1.00 44.45 C ATOM 1020 CE1 TYR A 61 11.367 6.549 1.628 1.00 13.50 C ATOM 1021 CE2 TYR A 61 9.002 6.204 1.576 1.00 22.41 C ATOM 1022 CZ TYR A 61 10.124 6.671 2.220 1.00 64.32 C ATOM 1023 OH TYR A 61 10.004 7.266 3.459 1.00 21.15 O ATOM 0 H TYR A 61 10.482 2.884 -3.365 1.00 61.41 H new ATOM 0 HA TYR A 61 12.493 4.179 -1.642 1.00 30.44 H new ATOM 0 HB2 TYR A 61 10.684 5.618 -2.358 1.00 31.22 H new ATOM 0 HB3 TYR A 61 9.485 4.426 -1.895 1.00 31.22 H new ATOM 0 HD1 TYR A 61 12.447 5.854 -0.077 1.00 65.31 H new ATOM 0 HD2 TYR A 61 8.237 5.251 -0.162 1.00 44.45 H new ATOM 0 HE1 TYR A 61 12.248 6.920 2.132 1.00 13.50 H new ATOM 0 HE2 TYR A 61 8.031 6.302 2.038 1.00 22.41 H new ATOM 0 HH TYR A 61 9.062 7.272 3.729 1.00 21.15 H new ATOM 1033 N LEU A 62 10.251 2.040 -0.680 1.00 71.30 N ATOM 1034 CA LEU A 62 9.969 1.065 0.350 1.00 3.50 C ATOM 1035 C LEU A 62 10.680 -0.241 0.101 1.00 44.05 C ATOM 1036 O LEU A 62 10.925 -0.998 1.024 1.00 55.11 O ATOM 1037 CB LEU A 62 8.476 0.850 0.476 1.00 40.24 C ATOM 1038 CG LEU A 62 7.843 1.202 1.830 1.00 32.41 C ATOM 1039 CD1 LEU A 62 8.321 0.250 2.920 1.00 53.25 C ATOM 1040 CD2 LEU A 62 8.185 2.623 2.205 1.00 51.55 C ATOM 0 H LEU A 62 9.498 2.175 -1.355 1.00 71.30 H new ATOM 0 HA LEU A 62 10.348 1.461 1.292 1.00 3.50 H new ATOM 0 HB2 LEU A 62 7.981 1.440 -0.295 1.00 40.24 H new ATOM 0 HB3 LEU A 62 8.263 -0.197 0.262 1.00 40.24 H new ATOM 0 HG LEU A 62 6.762 1.102 1.737 1.00 32.41 H new ATOM 0 HD11 LEU A 62 7.858 0.521 3.869 1.00 53.25 H new ATOM 0 HD12 LEU A 62 8.043 -0.771 2.659 1.00 53.25 H new ATOM 0 HD13 LEU A 62 9.405 0.318 3.013 1.00 53.25 H new ATOM 0 HD21 LEU A 62 7.732 2.865 3.167 1.00 51.55 H new ATOM 0 HD22 LEU A 62 9.267 2.730 2.277 1.00 51.55 H new ATOM 0 HD23 LEU A 62 7.803 3.302 1.443 1.00 51.55 H new ATOM 1052 N GLU A 63 11.069 -0.476 -1.121 1.00 31.44 N ATOM 1053 CA GLU A 63 11.697 -1.743 -1.432 1.00 30.24 C ATOM 1054 C GLU A 63 13.167 -1.603 -1.589 1.00 71.31 C ATOM 1055 O GLU A 63 13.903 -2.551 -1.368 1.00 32.40 O ATOM 1056 CB GLU A 63 11.066 -2.474 -2.628 1.00 60.33 C ATOM 1057 CG GLU A 63 9.706 -3.101 -2.352 1.00 44.42 C ATOM 1058 CD GLU A 63 9.786 -4.255 -1.355 1.00 30.33 C ATOM 1059 OE1 GLU A 63 9.802 -4.012 -0.144 1.00 21.02 O ATOM 1060 OE2 GLU A 63 9.861 -5.433 -1.790 1.00 31.52 O ATOM 0 H GLU A 63 10.969 0.170 -1.904 1.00 31.44 H new ATOM 0 HA GLU A 63 11.509 -2.381 -0.568 1.00 30.24 H new ATOM 0 HB2 GLU A 63 10.964 -1.769 -3.453 1.00 60.33 H new ATOM 0 HB3 GLU A 63 11.750 -3.256 -2.959 1.00 60.33 H new ATOM 0 HG2 GLU A 63 9.029 -2.338 -1.967 1.00 44.42 H new ATOM 0 HG3 GLU A 63 9.279 -3.462 -3.288 1.00 44.42 H new ATOM 1067 N LYS A 64 13.625 -0.431 -1.950 1.00 63.01 N ATOM 1068 CA LYS A 64 15.037 -0.286 -2.168 1.00 13.41 C ATOM 1069 C LYS A 64 15.670 0.575 -1.078 1.00 30.43 C ATOM 1070 O LYS A 64 16.786 0.330 -0.669 1.00 74.03 O ATOM 1071 CB LYS A 64 15.319 0.220 -3.618 1.00 14.10 C ATOM 1072 CG LYS A 64 16.794 0.219 -4.096 1.00 41.11 C ATOM 1073 CD LYS A 64 17.655 1.283 -3.434 1.00 15.31 C ATOM 1074 CE LYS A 64 19.085 1.214 -3.918 1.00 71.22 C ATOM 1075 NZ LYS A 64 19.924 2.254 -3.301 1.00 22.31 N ATOM 0 H LYS A 64 13.063 0.408 -2.094 1.00 63.01 H new ATOM 0 HA LYS A 64 15.518 -1.261 -2.090 1.00 13.41 H new ATOM 0 HB2 LYS A 64 14.740 -0.394 -4.308 1.00 14.10 H new ATOM 0 HB3 LYS A 64 14.938 1.238 -3.700 1.00 14.10 H new ATOM 0 HG2 LYS A 64 17.229 -0.761 -3.900 1.00 41.11 H new ATOM 0 HG3 LYS A 64 16.816 0.367 -5.176 1.00 41.11 H new ATOM 0 HD2 LYS A 64 17.244 2.270 -3.647 1.00 15.31 H new ATOM 0 HD3 LYS A 64 17.629 1.153 -2.352 1.00 15.31 H new ATOM 0 HE2 LYS A 64 19.498 0.232 -3.690 1.00 71.22 H new ATOM 0 HE3 LYS A 64 19.107 1.325 -5.002 1.00 71.22 H new ATOM 0 HZ1 LYS A 64 20.897 2.173 -3.659 1.00 22.31 H new ATOM 0 HZ2 LYS A 64 19.545 3.193 -3.539 1.00 22.31 H new ATOM 0 HZ3 LYS A 64 19.924 2.133 -2.268 1.00 22.31 H new ATOM 1089 N ALA A 65 14.950 1.546 -0.577 1.00 71.33 N ATOM 1090 CA ALA A 65 15.541 2.415 0.442 1.00 5.25 C ATOM 1091 C ALA A 65 15.335 1.822 1.822 1.00 3.24 C ATOM 1092 O ALA A 65 16.261 1.773 2.644 1.00 72.44 O ATOM 1093 CB ALA A 65 14.963 3.820 0.369 1.00 41.23 C ATOM 0 H ALA A 65 13.987 1.761 -0.837 1.00 71.33 H new ATOM 0 HA ALA A 65 16.611 2.486 0.249 1.00 5.25 H new ATOM 0 HB1 ALA A 65 15.421 4.442 1.138 1.00 41.23 H new ATOM 0 HB2 ALA A 65 15.167 4.247 -0.613 1.00 41.23 H new ATOM 0 HB3 ALA A 65 13.886 3.779 0.530 1.00 41.23 H new ATOM 1099 N LEU A 66 14.128 1.369 2.061 1.00 1.33 N ATOM 1100 CA LEU A 66 13.754 0.753 3.326 1.00 52.25 C ATOM 1101 C LEU A 66 14.222 -0.656 3.438 1.00 44.23 C ATOM 1102 O LEU A 66 14.754 -1.072 4.464 1.00 11.23 O ATOM 1103 CB LEU A 66 12.224 0.752 3.491 1.00 12.40 C ATOM 1104 CG LEU A 66 11.552 2.025 4.056 1.00 72.00 C ATOM 1105 CD1 LEU A 66 12.028 2.305 5.477 1.00 1.21 C ATOM 1106 CD2 LEU A 66 11.800 3.237 3.170 1.00 15.13 C ATOM 0 H LEU A 66 13.367 1.414 1.383 1.00 1.33 H new ATOM 0 HA LEU A 66 14.234 1.347 4.104 1.00 52.25 H new ATOM 0 HB2 LEU A 66 11.783 0.547 2.515 1.00 12.40 H new ATOM 0 HB3 LEU A 66 11.959 -0.082 4.141 1.00 12.40 H new ATOM 0 HG LEU A 66 10.478 1.840 4.074 1.00 72.00 H new ATOM 0 HD11 LEU A 66 11.542 3.205 5.853 1.00 1.21 H new ATOM 0 HD12 LEU A 66 11.775 1.461 6.118 1.00 1.21 H new ATOM 0 HD13 LEU A 66 13.108 2.450 5.477 1.00 1.21 H new ATOM 0 HD21 LEU A 66 11.311 4.110 3.602 1.00 15.13 H new ATOM 0 HD22 LEU A 66 12.872 3.421 3.096 1.00 15.13 H new ATOM 0 HD23 LEU A 66 11.395 3.050 2.176 1.00 15.13 H new ATOM 1118 N ASN A 67 14.049 -1.366 2.401 1.00 3.44 N ATOM 1119 CA ASN A 67 14.204 -2.778 2.439 1.00 64.44 C ATOM 1120 C ASN A 67 15.499 -3.250 1.821 1.00 24.13 C ATOM 1121 O ASN A 67 16.154 -4.121 2.381 1.00 23.24 O ATOM 1122 CB ASN A 67 12.984 -3.357 1.781 1.00 43.33 C ATOM 1123 CG ASN A 67 12.886 -4.844 1.766 1.00 75.04 C ATOM 1124 OD1 ASN A 67 13.520 -5.558 2.547 1.00 65.03 O ATOM 1125 ND2 ASN A 67 11.994 -5.298 0.983 1.00 35.34 N ATOM 0 H ASN A 67 13.793 -0.992 1.487 1.00 3.44 H new ATOM 0 HA ASN A 67 14.279 -3.127 3.469 1.00 64.44 H new ATOM 0 HB2 ASN A 67 12.103 -2.961 2.285 1.00 43.33 H new ATOM 0 HB3 ASN A 67 12.949 -3.001 0.751 1.00 43.33 H new ATOM 0 HD21 ASN A 67 11.775 -6.294 0.982 1.00 35.34 H new ATOM 0 HD22 ASN A 67 11.497 -4.666 0.355 1.00 35.34 H new ATOM 1132 N LYS A 68 15.863 -2.645 0.693 1.00 12.14 N ATOM 1133 CA LYS A 68 17.094 -2.938 -0.070 1.00 3.42 C ATOM 1134 C LYS A 68 17.349 -4.440 -0.299 1.00 14.04 C ATOM 1135 O LYS A 68 18.014 -5.099 0.529 1.00 38.28 O ATOM 1136 CB LYS A 68 18.335 -2.147 0.447 1.00 45.55 C ATOM 1137 CG LYS A 68 18.693 -2.359 1.907 1.00 13.12 C ATOM 1138 CD LYS A 68 19.835 -1.465 2.332 1.00 54.24 C ATOM 1139 CE LYS A 68 20.164 -1.675 3.794 1.00 14.03 C ATOM 1140 NZ LYS A 68 21.258 -0.797 4.244 1.00 61.03 N ATOM 1141 OXT LYS A 68 16.850 -4.968 -1.320 1.00 38.28 O ATOM 0 H LYS A 68 15.298 -1.913 0.263 1.00 12.14 H new ATOM 0 HA LYS A 68 16.910 -2.552 -1.073 1.00 3.42 H new ATOM 0 HB2 LYS A 68 19.196 -2.421 -0.162 1.00 45.55 H new ATOM 0 HB3 LYS A 68 18.157 -1.084 0.287 1.00 45.55 H new ATOM 0 HG2 LYS A 68 17.821 -2.158 2.529 1.00 13.12 H new ATOM 0 HG3 LYS A 68 18.966 -3.402 2.068 1.00 13.12 H new ATOM 0 HD2 LYS A 68 20.714 -1.675 1.723 1.00 54.24 H new ATOM 0 HD3 LYS A 68 19.570 -0.422 2.160 1.00 54.24 H new ATOM 0 HE2 LYS A 68 19.276 -1.486 4.397 1.00 14.03 H new ATOM 0 HE3 LYS A 68 20.444 -2.716 3.957 1.00 14.03 H new ATOM 0 HZ1 LYS A 68 21.452 -0.972 5.251 1.00 61.03 H new ATOM 0 HZ2 LYS A 68 22.114 -0.995 3.687 1.00 61.03 H new ATOM 0 HZ3 LYS A 68 20.982 0.197 4.113 1.00 61.03 H new