USER MOD reduce.3.24.130724 H: found=0, std=0, add=514, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 515 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 22 ASN : amide:sc= 1.84 K(o=1.2,f=-7.1!) USER MOD Set 1.2: A 44 ASN : amide:sc= 0.999 K(o=1.2,f=-0.61) USER MOD Set 1.3: A 45 ASN : amide:sc= -1.59 K(o=1.2,f=-1.3!) USER MOD Single : A 16 SER OG : rot 14:sc= 1.08 USER MOD Single : A 17 HIS : no HE2:sc= 0.752 K(o=0.75,f=-3.6!) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 HIS : no HD1:sc= -0.236 X(o=-0.24,f=-0.013) USER MOD Single : A 27 LYS NZ :NH3+ 165:sc= -0.0434 (180deg=-0.276) USER MOD Single : A 30 ASN : amide:sc= 0 X(o=0,f=-0.056) USER MOD Single : A 31 THR OG1 : rot -9:sc= 0.393 USER MOD Single : A 33 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 37 GLN : amide:sc= -1.27 K(o=-1.3,f=-5.7!) USER MOD Single : A 43 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 ASN : amide:sc= -0.0808 X(o=-0.081,f=-0.15) USER MOD Single : A 48 GLN : amide:sc= 0 K(o=0,f=-0.52) USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 59 GLN : amide:sc= -0.0646 K(o=-0.065,f=-0.99) USER MOD Single : A 61 TYR OH : rot 30:sc= 0 USER MOD Single : A 64 LYS NZ :NH3+ -175:sc= 1.2 (180deg=1.1) USER MOD Single : A 67 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 139 N CYS A 9 -4.037 -5.796 1.931 1.00 32.40 N ATOM 140 CA CYS A 9 -3.238 -4.608 1.877 1.00 44.44 C ATOM 141 C CYS A 9 -4.078 -3.390 2.237 1.00 41.23 C ATOM 142 O CYS A 9 -5.146 -3.176 1.664 1.00 71.32 O ATOM 143 CB CYS A 9 -2.609 -4.494 0.507 1.00 51.45 C ATOM 144 SG CYS A 9 -1.652 -5.983 0.077 1.00 52.44 S ATOM 0 HA CYS A 9 -2.434 -4.661 2.611 1.00 44.44 H new ATOM 0 HB2 CYS A 9 -3.388 -4.335 -0.239 1.00 51.45 H new ATOM 0 HB3 CYS A 9 -1.956 -3.621 0.478 1.00 51.45 H new ATOM 149 N PRO A 10 -3.598 -2.583 3.208 1.00 62.44 N ATOM 150 CA PRO A 10 -4.343 -1.437 3.770 1.00 30.22 C ATOM 151 C PRO A 10 -4.835 -0.420 2.732 1.00 5.42 C ATOM 152 O PRO A 10 -6.018 -0.066 2.712 1.00 14.04 O ATOM 153 CB PRO A 10 -3.335 -0.780 4.734 1.00 23.35 C ATOM 154 CG PRO A 10 -2.007 -1.352 4.362 1.00 65.50 C ATOM 155 CD PRO A 10 -2.279 -2.726 3.847 1.00 63.03 C ATOM 0 HA PRO A 10 -5.262 -1.781 4.244 1.00 30.22 H new ATOM 0 HB2 PRO A 10 -3.340 0.305 4.629 1.00 23.35 H new ATOM 0 HB3 PRO A 10 -3.582 -1.001 5.772 1.00 23.35 H new ATOM 0 HG2 PRO A 10 -1.518 -0.741 3.603 1.00 65.50 H new ATOM 0 HG3 PRO A 10 -1.341 -1.384 5.224 1.00 65.50 H new ATOM 0 HD2 PRO A 10 -1.519 -3.049 3.136 1.00 63.03 H new ATOM 0 HD3 PRO A 10 -2.297 -3.462 4.650 1.00 63.03 H new ATOM 163 N CYS A 11 -3.956 0.038 1.877 1.00 1.53 N ATOM 164 CA CYS A 11 -4.317 1.056 0.917 1.00 32.50 C ATOM 165 C CYS A 11 -5.059 0.491 -0.268 1.00 71.43 C ATOM 166 O CYS A 11 -4.572 -0.406 -0.966 1.00 42.01 O ATOM 167 CB CYS A 11 -3.107 1.863 0.492 1.00 61.33 C ATOM 168 SG CYS A 11 -2.395 2.831 1.850 1.00 51.13 S ATOM 0 H CYS A 11 -2.987 -0.275 1.824 1.00 1.53 H new ATOM 0 HA CYS A 11 -5.008 1.735 1.416 1.00 32.50 H new ATOM 0 HB2 CYS A 11 -2.348 1.189 0.095 1.00 61.33 H new ATOM 0 HB3 CYS A 11 -3.391 2.535 -0.318 1.00 61.33 H new ATOM 173 N ARG A 12 -6.258 0.987 -0.467 1.00 51.14 N ATOM 174 CA ARG A 12 -7.099 0.576 -1.566 1.00 41.23 C ATOM 175 C ARG A 12 -7.104 1.658 -2.629 1.00 22.34 C ATOM 176 O ARG A 12 -6.752 1.415 -3.783 1.00 41.24 O ATOM 177 CB ARG A 12 -8.535 0.300 -1.076 1.00 11.20 C ATOM 178 CG ARG A 12 -8.678 -0.791 0.011 1.00 24.54 C ATOM 179 CD ARG A 12 -8.275 -2.192 -0.476 1.00 44.31 C ATOM 180 NE ARG A 12 -6.859 -2.275 -0.855 1.00 70.03 N ATOM 181 CZ ARG A 12 -6.284 -3.291 -1.499 1.00 43.34 C ATOM 182 NH1 ARG A 12 -6.977 -4.389 -1.793 1.00 11.14 N ATOM 183 NH2 ARG A 12 -5.002 -3.204 -1.844 1.00 52.54 N ATOM 0 H ARG A 12 -6.681 1.694 0.135 1.00 51.14 H new ATOM 0 HA ARG A 12 -6.703 -0.346 -1.992 1.00 41.23 H new ATOM 0 HB2 ARG A 12 -8.951 1.230 -0.688 1.00 11.20 H new ATOM 0 HB3 ARG A 12 -9.143 0.013 -1.934 1.00 11.20 H new ATOM 0 HG2 ARG A 12 -8.063 -0.522 0.869 1.00 24.54 H new ATOM 0 HG3 ARG A 12 -9.712 -0.817 0.356 1.00 24.54 H new ATOM 0 HD2 ARG A 12 -8.479 -2.918 0.311 1.00 44.31 H new ATOM 0 HD3 ARG A 12 -8.892 -2.466 -1.331 1.00 44.31 H new ATOM 0 HE ARG A 12 -6.263 -1.486 -0.604 1.00 70.03 H new ATOM 0 HH11 ARG A 12 -7.959 -4.459 -1.525 1.00 11.14 H new ATOM 0 HH12 ARG A 12 -6.526 -5.160 -2.286 1.00 11.14 H new ATOM 0 HH21 ARG A 12 -4.468 -2.365 -1.616 1.00 52.54 H new ATOM 0 HH22 ARG A 12 -4.553 -3.976 -2.337 1.00 52.54 H new ATOM 197 N PHE A 13 -7.474 2.857 -2.232 1.00 11.00 N ATOM 198 CA PHE A 13 -7.538 3.972 -3.149 1.00 72.32 C ATOM 199 C PHE A 13 -6.532 5.031 -2.757 1.00 33.12 C ATOM 200 O PHE A 13 -6.372 5.337 -1.573 1.00 3.51 O ATOM 201 CB PHE A 13 -8.955 4.562 -3.203 1.00 60.12 C ATOM 202 CG PHE A 13 -10.005 3.577 -3.656 1.00 51.10 C ATOM 203 CD1 PHE A 13 -10.233 3.360 -5.006 1.00 72.12 C ATOM 204 CD2 PHE A 13 -10.756 2.867 -2.731 1.00 50.25 C ATOM 205 CE1 PHE A 13 -11.189 2.456 -5.424 1.00 71.12 C ATOM 206 CE2 PHE A 13 -11.713 1.961 -3.142 1.00 2.23 C ATOM 207 CZ PHE A 13 -11.931 1.756 -4.490 1.00 63.55 C ATOM 0 H PHE A 13 -7.737 3.084 -1.273 1.00 11.00 H new ATOM 0 HA PHE A 13 -7.290 3.609 -4.146 1.00 72.32 H new ATOM 0 HB2 PHE A 13 -9.222 4.935 -2.214 1.00 60.12 H new ATOM 0 HB3 PHE A 13 -8.957 5.418 -3.878 1.00 60.12 H new ATOM 0 HD1 PHE A 13 -9.656 3.904 -5.739 1.00 72.12 H new ATOM 0 HD2 PHE A 13 -10.590 3.025 -1.676 1.00 50.25 H new ATOM 0 HE1 PHE A 13 -11.357 2.296 -6.479 1.00 71.12 H new ATOM 0 HE2 PHE A 13 -12.290 1.414 -2.411 1.00 2.23 H new ATOM 0 HZ PHE A 13 -12.680 1.049 -4.815 1.00 63.55 H new ATOM 217 N PHE A 14 -5.856 5.571 -3.734 1.00 51.15 N ATOM 218 CA PHE A 14 -4.843 6.574 -3.508 1.00 52.25 C ATOM 219 C PHE A 14 -5.361 7.905 -3.982 1.00 43.44 C ATOM 220 O PHE A 14 -6.107 7.962 -4.963 1.00 61.45 O ATOM 221 CB PHE A 14 -3.576 6.245 -4.295 1.00 72.21 C ATOM 222 CG PHE A 14 -3.001 4.888 -4.030 1.00 42.03 C ATOM 223 CD1 PHE A 14 -2.378 4.605 -2.836 1.00 14.10 C ATOM 224 CD2 PHE A 14 -3.077 3.900 -4.989 1.00 54.03 C ATOM 225 CE1 PHE A 14 -1.838 3.359 -2.598 1.00 54.12 C ATOM 226 CE2 PHE A 14 -2.540 2.655 -4.762 1.00 15.24 C ATOM 227 CZ PHE A 14 -1.919 2.381 -3.564 1.00 72.52 C ATOM 0 H PHE A 14 -5.991 5.329 -4.716 1.00 51.15 H new ATOM 0 HA PHE A 14 -4.609 6.602 -2.444 1.00 52.25 H new ATOM 0 HB2 PHE A 14 -3.796 6.329 -5.359 1.00 72.21 H new ATOM 0 HB3 PHE A 14 -2.819 6.995 -4.066 1.00 72.21 H new ATOM 0 HD1 PHE A 14 -2.311 5.369 -2.075 1.00 14.10 H new ATOM 0 HD2 PHE A 14 -3.565 4.107 -5.930 1.00 54.03 H new ATOM 0 HE1 PHE A 14 -1.353 3.150 -1.656 1.00 54.12 H new ATOM 0 HE2 PHE A 14 -2.605 1.892 -5.523 1.00 15.24 H new ATOM 0 HZ PHE A 14 -1.497 1.403 -3.383 1.00 72.52 H new ATOM 237 N GLU A 15 -4.986 8.975 -3.315 1.00 44.15 N ATOM 238 CA GLU A 15 -5.419 10.274 -3.721 1.00 32.21 C ATOM 239 C GLU A 15 -4.675 10.716 -4.970 1.00 40.21 C ATOM 240 O GLU A 15 -5.280 11.156 -5.949 1.00 14.43 O ATOM 241 CB GLU A 15 -5.202 11.275 -2.613 1.00 31.01 C ATOM 242 CG GLU A 15 -5.701 12.627 -2.967 1.00 62.12 C ATOM 243 CD GLU A 15 -5.594 13.624 -1.859 1.00 62.31 C ATOM 244 OE1 GLU A 15 -6.317 13.474 -0.847 1.00 3.25 O ATOM 245 OE2 GLU A 15 -4.850 14.577 -2.004 1.00 31.31 O ATOM 0 H GLU A 15 -4.383 8.961 -2.492 1.00 44.15 H new ATOM 0 HA GLU A 15 -6.485 10.223 -3.945 1.00 32.21 H new ATOM 0 HB2 GLU A 15 -5.706 10.929 -1.711 1.00 31.01 H new ATOM 0 HB3 GLU A 15 -4.138 11.332 -2.382 1.00 31.01 H new ATOM 0 HG2 GLU A 15 -5.143 12.995 -3.828 1.00 62.12 H new ATOM 0 HG3 GLU A 15 -6.744 12.549 -3.273 1.00 62.12 H new ATOM 252 N SER A 16 -3.348 10.588 -4.914 1.00 61.04 N ATOM 253 CA SER A 16 -2.406 10.964 -5.994 1.00 2.24 C ATOM 254 C SER A 16 -2.453 12.468 -6.376 1.00 44.00 C ATOM 255 O SER A 16 -1.812 12.891 -7.318 1.00 2.20 O ATOM 256 CB SER A 16 -2.495 10.019 -7.228 1.00 45.50 C ATOM 257 OG SER A 16 -3.802 9.950 -7.765 1.00 42.34 O ATOM 0 H SER A 16 -2.875 10.209 -4.094 1.00 61.04 H new ATOM 0 HA SER A 16 -1.413 10.816 -5.569 1.00 2.24 H new ATOM 0 HB2 SER A 16 -1.807 10.367 -7.998 1.00 45.50 H new ATOM 0 HB3 SER A 16 -2.171 9.019 -6.940 1.00 45.50 H new ATOM 0 HG SER A 16 -4.345 10.679 -7.399 1.00 42.34 H new ATOM 263 N HIS A 17 -3.180 13.259 -5.595 1.00 14.41 N ATOM 264 CA HIS A 17 -3.252 14.713 -5.776 1.00 33.33 C ATOM 265 C HIS A 17 -2.416 15.312 -4.639 1.00 72.35 C ATOM 266 O HIS A 17 -2.499 16.484 -4.295 1.00 23.42 O ATOM 267 CB HIS A 17 -4.722 15.176 -5.655 1.00 14.43 C ATOM 268 CG HIS A 17 -4.968 16.553 -6.206 1.00 34.02 C ATOM 269 ND1 HIS A 17 -4.330 17.665 -5.751 1.00 13.10 N ATOM 270 CD2 HIS A 17 -5.749 16.969 -7.225 1.00 33.34 C ATOM 271 CE1 HIS A 17 -4.688 18.695 -6.447 1.00 32.21 C ATOM 272 NE2 HIS A 17 -5.553 18.312 -7.355 1.00 1.03 N ATOM 0 H HIS A 17 -3.739 12.914 -4.815 1.00 14.41 H new ATOM 0 HA HIS A 17 -2.883 15.025 -6.753 1.00 33.33 H new ATOM 0 HB2 HIS A 17 -5.362 14.465 -6.178 1.00 14.43 H new ATOM 0 HB3 HIS A 17 -5.015 15.156 -4.605 1.00 14.43 H new ATOM 0 HD1 HIS A 17 -3.667 17.684 -4.976 1.00 13.10 H new ATOM 0 HD2 HIS A 17 -6.405 16.355 -7.824 1.00 33.34 H new ATOM 0 HE1 HIS A 17 -4.333 19.705 -6.304 1.00 32.21 H new ATOM 281 N VAL A 18 -1.592 14.467 -4.097 1.00 12.42 N ATOM 282 CA VAL A 18 -0.765 14.771 -2.973 1.00 73.24 C ATOM 283 C VAL A 18 0.618 15.210 -3.452 1.00 40.11 C ATOM 284 O VAL A 18 1.185 14.589 -4.363 1.00 53.23 O ATOM 285 CB VAL A 18 -0.627 13.508 -2.087 1.00 31.10 C ATOM 286 CG1 VAL A 18 0.247 13.780 -0.892 1.00 11.25 C ATOM 287 CG2 VAL A 18 -2.004 12.999 -1.648 1.00 53.44 C ATOM 0 H VAL A 18 -1.474 13.513 -4.439 1.00 12.42 H new ATOM 0 HA VAL A 18 -1.217 15.578 -2.397 1.00 73.24 H new ATOM 0 HB VAL A 18 -0.150 12.730 -2.683 1.00 31.10 H new ATOM 0 HG11 VAL A 18 0.327 12.877 -0.287 1.00 11.25 H new ATOM 0 HG12 VAL A 18 1.239 14.081 -1.228 1.00 11.25 H new ATOM 0 HG13 VAL A 18 -0.192 14.579 -0.295 1.00 11.25 H new ATOM 0 HG21 VAL A 18 -1.883 12.112 -1.027 1.00 53.44 H new ATOM 0 HG22 VAL A 18 -2.514 13.775 -1.077 1.00 53.44 H new ATOM 0 HG23 VAL A 18 -2.597 12.748 -2.528 1.00 53.44 H new ATOM 297 N ALA A 19 1.126 16.282 -2.876 1.00 14.31 N ATOM 298 CA ALA A 19 2.444 16.799 -3.196 1.00 60.45 C ATOM 299 C ALA A 19 3.372 16.737 -1.968 1.00 42.41 C ATOM 300 O ALA A 19 2.898 16.661 -0.838 1.00 24.44 O ATOM 301 CB ALA A 19 2.331 18.219 -3.718 1.00 1.01 C ATOM 0 H ALA A 19 0.632 16.824 -2.167 1.00 14.31 H new ATOM 0 HA ALA A 19 2.883 16.175 -3.975 1.00 60.45 H new ATOM 0 HB1 ALA A 19 3.324 18.599 -3.956 1.00 1.01 H new ATOM 0 HB2 ALA A 19 1.714 18.228 -4.617 1.00 1.01 H new ATOM 0 HB3 ALA A 19 1.873 18.851 -2.957 1.00 1.01 H new ATOM 307 N ARG A 20 4.683 16.794 -2.212 1.00 34.32 N ATOM 308 CA ARG A 20 5.736 16.702 -1.180 1.00 70.54 C ATOM 309 C ARG A 20 5.556 17.723 -0.061 1.00 1.44 C ATOM 310 O ARG A 20 5.610 17.372 1.122 1.00 41.13 O ATOM 311 CB ARG A 20 7.113 16.882 -1.855 1.00 11.52 C ATOM 312 CG ARG A 20 8.345 16.838 -0.935 1.00 21.45 C ATOM 313 CD ARG A 20 8.440 15.548 -0.141 1.00 13.22 C ATOM 314 NE ARG A 20 9.744 15.421 0.547 1.00 11.40 N ATOM 315 CZ ARG A 20 9.998 14.657 1.627 1.00 3.11 C ATOM 316 NH1 ARG A 20 9.009 14.080 2.299 1.00 22.01 N ATOM 317 NH2 ARG A 20 11.249 14.517 2.054 1.00 74.23 N ATOM 0 H ARG A 20 5.058 16.908 -3.154 1.00 34.32 H new ATOM 0 HA ARG A 20 5.665 15.719 -0.714 1.00 70.54 H new ATOM 0 HB2 ARG A 20 7.225 16.105 -2.611 1.00 11.52 H new ATOM 0 HB3 ARG A 20 7.113 17.838 -2.378 1.00 11.52 H new ATOM 0 HG2 ARG A 20 9.246 16.956 -1.536 1.00 21.45 H new ATOM 0 HG3 ARG A 20 8.309 17.682 -0.246 1.00 21.45 H new ATOM 0 HD2 ARG A 20 7.636 15.514 0.594 1.00 13.22 H new ATOM 0 HD3 ARG A 20 8.297 14.699 -0.809 1.00 13.22 H new ATOM 0 HE ARG A 20 10.522 15.962 0.169 1.00 11.40 H new ATOM 0 HH11 ARG A 20 8.043 14.213 1.999 1.00 22.01 H new ATOM 0 HH12 ARG A 20 9.215 13.504 3.115 1.00 22.01 H new ATOM 0 HH21 ARG A 20 12.011 14.987 1.564 1.00 74.23 H new ATOM 0 HH22 ARG A 20 11.447 13.940 2.871 1.00 74.23 H new ATOM 331 N ALA A 21 5.321 18.963 -0.432 1.00 43.42 N ATOM 332 CA ALA A 21 5.205 20.040 0.537 1.00 53.24 C ATOM 333 C ALA A 21 3.877 20.004 1.273 1.00 53.25 C ATOM 334 O ALA A 21 3.733 20.598 2.337 1.00 13.30 O ATOM 335 CB ALA A 21 5.381 21.370 -0.141 1.00 51.41 C ATOM 0 H ALA A 21 5.205 19.255 -1.402 1.00 43.42 H new ATOM 0 HA ALA A 21 5.995 19.900 1.275 1.00 53.24 H new ATOM 0 HB1 ALA A 21 5.292 22.169 0.596 1.00 51.41 H new ATOM 0 HB2 ALA A 21 6.366 21.414 -0.606 1.00 51.41 H new ATOM 0 HB3 ALA A 21 4.613 21.494 -0.905 1.00 51.41 H new ATOM 341 N ASN A 22 2.915 19.301 0.717 1.00 10.01 N ATOM 342 CA ASN A 22 1.591 19.215 1.322 1.00 3.41 C ATOM 343 C ASN A 22 1.555 18.074 2.334 1.00 25.21 C ATOM 344 O ASN A 22 0.579 17.875 3.037 1.00 61.52 O ATOM 345 CB ASN A 22 0.500 19.043 0.227 1.00 70.21 C ATOM 346 CG ASN A 22 -0.941 19.023 0.768 1.00 35.45 C ATOM 347 OD1 ASN A 22 -1.241 19.614 1.814 1.00 21.31 O ATOM 348 ND2 ASN A 22 -1.835 18.400 0.046 1.00 12.34 N ATOM 0 H ASN A 22 3.018 18.778 -0.153 1.00 10.01 H new ATOM 0 HA ASN A 22 1.379 20.144 1.851 1.00 3.41 H new ATOM 0 HB2 ASN A 22 0.594 19.855 -0.494 1.00 70.21 H new ATOM 0 HB3 ASN A 22 0.686 18.114 -0.313 1.00 70.21 H new ATOM 0 HD21 ASN A 22 -2.812 18.392 0.340 1.00 12.34 H new ATOM 0 HD22 ASN A 22 -1.556 17.922 -0.811 1.00 12.34 H new ATOM 355 N VAL A 23 2.639 17.349 2.430 1.00 31.31 N ATOM 356 CA VAL A 23 2.692 16.250 3.373 1.00 42.11 C ATOM 357 C VAL A 23 3.371 16.667 4.674 1.00 42.35 C ATOM 358 O VAL A 23 4.483 17.199 4.670 1.00 35.20 O ATOM 359 CB VAL A 23 3.356 14.969 2.796 1.00 45.21 C ATOM 360 CG1 VAL A 23 3.415 13.893 3.843 1.00 3.44 C ATOM 361 CG2 VAL A 23 2.605 14.475 1.578 1.00 65.23 C ATOM 0 H VAL A 23 3.486 17.491 1.880 1.00 31.31 H new ATOM 0 HA VAL A 23 1.654 15.992 3.583 1.00 42.11 H new ATOM 0 HB VAL A 23 4.373 15.220 2.493 1.00 45.21 H new ATOM 0 HG11 VAL A 23 3.883 13.002 3.423 1.00 3.44 H new ATOM 0 HG12 VAL A 23 4.000 14.244 4.693 1.00 3.44 H new ATOM 0 HG13 VAL A 23 2.405 13.651 4.173 1.00 3.44 H new ATOM 0 HG21 VAL A 23 3.088 13.578 1.192 1.00 65.23 H new ATOM 0 HG22 VAL A 23 1.576 14.243 1.854 1.00 65.23 H new ATOM 0 HG23 VAL A 23 2.609 15.248 0.810 1.00 65.23 H new ATOM 371 N LYS A 24 2.680 16.437 5.771 1.00 52.11 N ATOM 372 CA LYS A 24 3.176 16.756 7.091 1.00 24.23 C ATOM 373 C LYS A 24 3.807 15.536 7.747 1.00 32.31 C ATOM 374 O LYS A 24 4.648 15.660 8.643 1.00 5.41 O ATOM 375 CB LYS A 24 2.043 17.284 7.962 1.00 15.01 C ATOM 376 CG LYS A 24 0.918 16.342 8.215 1.00 24.25 C ATOM 377 CD LYS A 24 -0.176 17.000 9.036 1.00 62.14 C ATOM 378 CE LYS A 24 0.394 17.618 10.299 1.00 2.40 C ATOM 379 NZ LYS A 24 -0.657 18.150 11.192 1.00 45.51 N ATOM 0 H LYS A 24 1.749 16.019 5.770 1.00 52.11 H new ATOM 0 HA LYS A 24 3.941 17.525 6.989 1.00 24.23 H new ATOM 0 HB2 LYS A 24 2.461 17.586 8.923 1.00 15.01 H new ATOM 0 HB3 LYS A 24 1.640 18.182 7.494 1.00 15.01 H new ATOM 0 HG2 LYS A 24 0.507 15.999 7.265 1.00 24.25 H new ATOM 0 HG3 LYS A 24 1.289 15.461 8.739 1.00 24.25 H new ATOM 0 HD2 LYS A 24 -0.671 17.768 8.441 1.00 62.14 H new ATOM 0 HD3 LYS A 24 -0.934 16.262 9.297 1.00 62.14 H new ATOM 0 HE2 LYS A 24 0.977 16.869 10.835 1.00 2.40 H new ATOM 0 HE3 LYS A 24 1.079 18.422 10.029 1.00 2.40 H new ATOM 0 HZ1 LYS A 24 -0.217 18.561 12.040 1.00 45.51 H new ATOM 0 HZ2 LYS A 24 -1.198 18.884 10.692 1.00 45.51 H new ATOM 0 HZ3 LYS A 24 -1.297 17.380 11.473 1.00 45.51 H new ATOM 393 N HIS A 25 3.387 14.372 7.312 1.00 74.32 N ATOM 394 CA HIS A 25 3.887 13.113 7.844 1.00 5.43 C ATOM 395 C HIS A 25 3.668 11.977 6.840 1.00 74.13 C ATOM 396 O HIS A 25 2.598 11.863 6.271 1.00 60.13 O ATOM 397 CB HIS A 25 3.177 12.787 9.171 1.00 51.35 C ATOM 398 CG HIS A 25 3.596 11.492 9.788 1.00 22.41 C ATOM 399 ND1 HIS A 25 4.495 11.392 10.815 1.00 11.22 N ATOM 400 CD2 HIS A 25 3.217 10.232 9.497 1.00 64.10 C ATOM 401 CE1 HIS A 25 4.656 10.127 11.130 1.00 5.21 C ATOM 402 NE2 HIS A 25 3.889 9.405 10.347 1.00 64.24 N ATOM 0 H HIS A 25 2.687 14.264 6.578 1.00 74.32 H new ATOM 0 HA HIS A 25 4.957 13.213 8.024 1.00 5.43 H new ATOM 0 HB2 HIS A 25 3.368 13.593 9.880 1.00 51.35 H new ATOM 0 HB3 HIS A 25 2.101 12.763 8.998 1.00 51.35 H new ATOM 0 HD2 HIS A 25 2.513 9.934 8.734 1.00 64.10 H new ATOM 0 HE1 HIS A 25 5.308 9.746 11.902 1.00 5.21 H new ATOM 0 HE2 HIS A 25 3.809 8.388 10.371 1.00 64.24 H new ATOM 411 N LEU A 26 4.672 11.142 6.675 1.00 12.23 N ATOM 412 CA LEU A 26 4.638 9.986 5.779 1.00 62.34 C ATOM 413 C LEU A 26 4.698 8.678 6.585 1.00 23.30 C ATOM 414 O LEU A 26 5.529 8.539 7.474 1.00 31.12 O ATOM 415 CB LEU A 26 5.855 10.041 4.842 1.00 41.30 C ATOM 416 CG LEU A 26 5.885 11.167 3.805 1.00 22.31 C ATOM 417 CD1 LEU A 26 7.289 11.379 3.342 1.00 22.44 C ATOM 418 CD2 LEU A 26 5.061 10.789 2.594 1.00 74.43 C ATOM 0 H LEU A 26 5.559 11.243 7.168 1.00 12.23 H new ATOM 0 HA LEU A 26 3.711 10.013 5.207 1.00 62.34 H new ATOM 0 HB2 LEU A 26 6.752 10.123 5.456 1.00 41.30 H new ATOM 0 HB3 LEU A 26 5.917 9.091 4.312 1.00 41.30 H new ATOM 0 HG LEU A 26 5.483 12.068 4.268 1.00 22.31 H new ATOM 0 HD11 LEU A 26 7.312 12.180 2.604 1.00 22.44 H new ATOM 0 HD12 LEU A 26 7.915 11.651 4.192 1.00 22.44 H new ATOM 0 HD13 LEU A 26 7.666 10.461 2.892 1.00 22.44 H new ATOM 0 HD21 LEU A 26 5.092 11.599 1.866 1.00 74.43 H new ATOM 0 HD22 LEU A 26 5.468 9.882 2.146 1.00 74.43 H new ATOM 0 HD23 LEU A 26 4.029 10.613 2.897 1.00 74.43 H new ATOM 430 N LYS A 27 3.794 7.774 6.299 1.00 10.21 N ATOM 431 CA LYS A 27 3.785 6.419 6.836 1.00 34.25 C ATOM 432 C LYS A 27 4.113 5.501 5.675 1.00 3.42 C ATOM 433 O LYS A 27 3.315 5.357 4.764 1.00 42.11 O ATOM 434 CB LYS A 27 2.386 6.066 7.394 1.00 52.12 C ATOM 435 CG LYS A 27 2.237 4.620 7.885 1.00 73.00 C ATOM 436 CD LYS A 27 3.163 4.298 9.051 1.00 23.31 C ATOM 437 CE LYS A 27 2.780 5.056 10.320 1.00 75.13 C ATOM 438 NZ LYS A 27 1.405 4.732 10.778 1.00 0.23 N ATOM 0 H LYS A 27 3.015 7.958 5.666 1.00 10.21 H new ATOM 0 HA LYS A 27 4.503 6.318 7.650 1.00 34.25 H new ATOM 0 HB2 LYS A 27 2.158 6.741 8.219 1.00 52.12 H new ATOM 0 HB3 LYS A 27 1.643 6.250 6.618 1.00 52.12 H new ATOM 0 HG2 LYS A 27 1.204 4.448 8.188 1.00 73.00 H new ATOM 0 HG3 LYS A 27 2.445 3.937 7.061 1.00 73.00 H new ATOM 0 HD2 LYS A 27 3.136 3.226 9.248 1.00 23.31 H new ATOM 0 HD3 LYS A 27 4.188 4.546 8.777 1.00 23.31 H new ATOM 0 HE2 LYS A 27 3.490 4.816 11.112 1.00 75.13 H new ATOM 0 HE3 LYS A 27 2.856 6.128 10.137 1.00 75.13 H new ATOM 0 HZ1 LYS A 27 1.279 5.060 11.757 1.00 0.23 H new ATOM 0 HZ2 LYS A 27 0.713 5.206 10.163 1.00 0.23 H new ATOM 0 HZ3 LYS A 27 1.258 3.703 10.736 1.00 0.23 H new ATOM 452 N ILE A 28 5.271 4.916 5.679 1.00 75.01 N ATOM 453 CA ILE A 28 5.702 4.172 4.517 1.00 23.33 C ATOM 454 C ILE A 28 5.703 2.662 4.760 1.00 30.34 C ATOM 455 O ILE A 28 6.575 2.116 5.462 1.00 40.41 O ATOM 456 CB ILE A 28 7.073 4.689 4.022 1.00 35.54 C ATOM 457 CG1 ILE A 28 6.989 6.204 3.902 1.00 12.42 C ATOM 458 CG2 ILE A 28 7.419 4.107 2.664 1.00 74.21 C ATOM 459 CD1 ILE A 28 8.172 6.842 3.290 1.00 51.04 C ATOM 0 H ILE A 28 5.931 4.933 6.456 1.00 75.01 H new ATOM 0 HA ILE A 28 4.975 4.343 3.723 1.00 23.33 H new ATOM 0 HB ILE A 28 7.846 4.389 4.730 1.00 35.54 H new ATOM 0 HG12 ILE A 28 6.109 6.460 3.311 1.00 12.42 H new ATOM 0 HG13 ILE A 28 6.839 6.626 4.896 1.00 12.42 H new ATOM 0 HG21 ILE A 28 8.388 4.488 2.341 1.00 74.21 H new ATOM 0 HG22 ILE A 28 7.461 3.020 2.734 1.00 74.21 H new ATOM 0 HG23 ILE A 28 6.657 4.394 1.940 1.00 74.21 H new ATOM 0 HD11 ILE A 28 8.022 7.921 3.246 1.00 51.04 H new ATOM 0 HD12 ILE A 28 9.055 6.623 3.890 1.00 51.04 H new ATOM 0 HD13 ILE A 28 8.314 6.454 2.281 1.00 51.04 H new ATOM 471 N LEU A 29 4.708 2.009 4.191 1.00 51.25 N ATOM 472 CA LEU A 29 4.461 0.605 4.327 1.00 42.25 C ATOM 473 C LEU A 29 4.697 -0.082 2.966 1.00 2.22 C ATOM 474 O LEU A 29 4.460 0.507 1.921 1.00 35.20 O ATOM 475 CB LEU A 29 3.004 0.454 4.847 1.00 21.44 C ATOM 476 CG LEU A 29 2.470 -0.942 5.150 1.00 61.41 C ATOM 477 CD1 LEU A 29 1.248 -0.825 6.046 1.00 23.34 C ATOM 478 CD2 LEU A 29 2.073 -1.688 3.877 1.00 33.41 C ATOM 0 H LEU A 29 4.023 2.474 3.595 1.00 51.25 H new ATOM 0 HA LEU A 29 5.135 0.123 5.035 1.00 42.25 H new ATOM 0 HB2 LEU A 29 2.917 1.045 5.759 1.00 21.44 H new ATOM 0 HB3 LEU A 29 2.342 0.907 4.109 1.00 21.44 H new ATOM 0 HG LEU A 29 3.264 -1.503 5.642 1.00 61.41 H new ATOM 0 HD11 LEU A 29 0.862 -1.820 6.266 1.00 23.34 H new ATOM 0 HD12 LEU A 29 1.525 -0.329 6.976 1.00 23.34 H new ATOM 0 HD13 LEU A 29 0.480 -0.241 5.539 1.00 23.34 H new ATOM 0 HD21 LEU A 29 1.698 -2.678 4.137 1.00 33.41 H new ATOM 0 HD22 LEU A 29 1.295 -1.130 3.356 1.00 33.41 H new ATOM 0 HD23 LEU A 29 2.943 -1.789 3.228 1.00 33.41 H new ATOM 490 N ASN A 30 5.197 -1.293 2.976 1.00 61.25 N ATOM 491 CA ASN A 30 5.486 -1.986 1.726 1.00 40.41 C ATOM 492 C ASN A 30 4.750 -3.311 1.647 1.00 14.32 C ATOM 493 O ASN A 30 4.497 -3.951 2.663 1.00 24.12 O ATOM 494 CB ASN A 30 6.999 -2.236 1.553 1.00 52.32 C ATOM 495 CG ASN A 30 7.578 -3.200 2.581 1.00 42.13 C ATOM 496 OD1 ASN A 30 7.582 -4.413 2.380 1.00 51.53 O ATOM 497 ND2 ASN A 30 8.079 -2.681 3.668 1.00 64.21 N ATOM 0 H ASN A 30 5.413 -1.822 3.821 1.00 61.25 H new ATOM 0 HA ASN A 30 5.141 -1.336 0.922 1.00 40.41 H new ATOM 0 HB2 ASN A 30 7.182 -2.631 0.554 1.00 52.32 H new ATOM 0 HB3 ASN A 30 7.526 -1.285 1.622 1.00 52.32 H new ATOM 0 HD21 ASN A 30 8.489 -3.286 4.380 1.00 64.21 H new ATOM 0 HD22 ASN A 30 8.061 -1.671 3.806 1.00 64.21 H new ATOM 504 N THR A 31 4.358 -3.690 0.455 1.00 45.21 N ATOM 505 CA THR A 31 3.776 -4.986 0.215 1.00 53.51 C ATOM 506 C THR A 31 4.071 -5.400 -1.230 1.00 31.41 C ATOM 507 O THR A 31 3.586 -4.777 -2.159 1.00 23.35 O ATOM 508 CB THR A 31 2.255 -4.993 0.421 1.00 61.01 C ATOM 509 OG1 THR A 31 1.922 -4.493 1.724 1.00 13.42 O ATOM 510 CG2 THR A 31 1.712 -6.409 0.277 1.00 41.11 C ATOM 0 H THR A 31 4.434 -3.106 -0.378 1.00 45.21 H new ATOM 0 HA THR A 31 4.215 -5.681 0.930 1.00 53.51 H new ATOM 0 HB THR A 31 1.806 -4.350 -0.336 1.00 61.01 H new ATOM 0 HG1 THR A 31 2.740 -4.386 2.252 1.00 13.42 H new ATOM 0 HG21 THR A 31 0.632 -6.401 0.425 1.00 41.11 H new ATOM 0 HG22 THR A 31 1.939 -6.786 -0.720 1.00 41.11 H new ATOM 0 HG23 THR A 31 2.176 -7.054 1.023 1.00 41.11 H new ATOM 518 N PRO A 32 4.853 -6.460 -1.426 1.00 22.21 N ATOM 519 CA PRO A 32 5.249 -6.939 -2.769 1.00 72.24 C ATOM 520 C PRO A 32 4.051 -7.230 -3.683 1.00 62.22 C ATOM 521 O PRO A 32 4.128 -7.080 -4.900 1.00 23.52 O ATOM 522 CB PRO A 32 6.003 -8.239 -2.478 1.00 24.10 C ATOM 523 CG PRO A 32 6.463 -8.111 -1.067 1.00 74.21 C ATOM 524 CD PRO A 32 5.433 -7.281 -0.359 1.00 11.50 C ATOM 0 HA PRO A 32 5.834 -6.186 -3.297 1.00 72.24 H new ATOM 0 HB2 PRO A 32 5.356 -9.107 -2.605 1.00 24.10 H new ATOM 0 HB3 PRO A 32 6.846 -8.367 -3.158 1.00 24.10 H new ATOM 0 HG2 PRO A 32 6.560 -9.091 -0.600 1.00 74.21 H new ATOM 0 HG3 PRO A 32 7.443 -7.637 -1.020 1.00 74.21 H new ATOM 0 HD2 PRO A 32 4.679 -7.904 0.122 1.00 11.50 H new ATOM 0 HD3 PRO A 32 5.882 -6.665 0.420 1.00 11.50 H new ATOM 532 N ASN A 33 2.943 -7.608 -3.086 1.00 30.42 N ATOM 533 CA ASN A 33 1.764 -7.990 -3.847 1.00 22.23 C ATOM 534 C ASN A 33 0.803 -6.825 -4.064 1.00 62.12 C ATOM 535 O ASN A 33 -0.190 -6.963 -4.785 1.00 13.54 O ATOM 536 CB ASN A 33 1.020 -9.162 -3.172 1.00 62.14 C ATOM 537 CG ASN A 33 1.868 -10.413 -3.038 1.00 42.22 C ATOM 538 OD1 ASN A 33 1.937 -11.230 -3.954 1.00 30.40 O ATOM 539 ND2 ASN A 33 2.478 -10.600 -1.891 1.00 25.12 N ATOM 0 H ASN A 33 2.829 -7.661 -2.074 1.00 30.42 H new ATOM 0 HA ASN A 33 2.124 -8.309 -4.825 1.00 22.23 H new ATOM 0 HB2 ASN A 33 0.686 -8.850 -2.182 1.00 62.14 H new ATOM 0 HB3 ASN A 33 0.126 -9.397 -3.750 1.00 62.14 H new ATOM 0 HD21 ASN A 33 3.030 -11.444 -1.739 1.00 25.12 H new ATOM 0 HD22 ASN A 33 2.400 -9.901 -1.152 1.00 25.12 H new ATOM 546 N CYS A 34 1.083 -5.680 -3.468 1.00 15.05 N ATOM 547 CA CYS A 34 0.154 -4.550 -3.571 1.00 34.14 C ATOM 548 C CYS A 34 0.896 -3.241 -3.716 1.00 70.40 C ATOM 549 O CYS A 34 0.316 -2.169 -3.479 1.00 3.45 O ATOM 550 CB CYS A 34 -0.716 -4.477 -2.328 1.00 42.01 C ATOM 551 SG CYS A 34 -1.622 -5.993 -1.935 1.00 45.13 S ATOM 0 H CYS A 34 1.923 -5.501 -2.918 1.00 15.05 H new ATOM 0 HA CYS A 34 -0.462 -4.710 -4.456 1.00 34.14 H new ATOM 0 HB2 CYS A 34 -0.086 -4.218 -1.477 1.00 42.01 H new ATOM 0 HB3 CYS A 34 -1.433 -3.666 -2.452 1.00 42.01 H new ATOM 556 N ALA A 35 2.163 -3.333 -4.121 1.00 74.32 N ATOM 557 CA ALA A 35 3.047 -2.182 -4.305 1.00 52.52 C ATOM 558 C ALA A 35 3.436 -1.532 -2.994 1.00 22.41 C ATOM 559 O ALA A 35 3.026 -1.964 -1.892 1.00 54.44 O ATOM 560 CB ALA A 35 2.435 -1.155 -5.244 1.00 50.25 C ATOM 0 H ALA A 35 2.611 -4.224 -4.334 1.00 74.32 H new ATOM 0 HA ALA A 35 3.959 -2.569 -4.760 1.00 52.52 H new ATOM 0 HB1 ALA A 35 3.118 -0.313 -5.358 1.00 50.25 H new ATOM 0 HB2 ALA A 35 2.257 -1.612 -6.217 1.00 50.25 H new ATOM 0 HB3 ALA A 35 1.490 -0.802 -4.831 1.00 50.25 H new ATOM 566 N LEU A 36 4.245 -0.512 -3.110 1.00 44.24 N ATOM 567 CA LEU A 36 4.674 0.252 -1.989 1.00 43.34 C ATOM 568 C LEU A 36 3.486 1.145 -1.624 1.00 23.42 C ATOM 569 O LEU A 36 2.891 1.768 -2.494 1.00 71.43 O ATOM 570 CB LEU A 36 5.898 1.095 -2.402 1.00 2.31 C ATOM 571 CG LEU A 36 6.848 1.584 -1.289 1.00 5.23 C ATOM 572 CD1 LEU A 36 6.154 2.397 -0.232 1.00 64.10 C ATOM 573 CD2 LEU A 36 7.601 0.422 -0.685 1.00 2.11 C ATOM 0 H LEU A 36 4.624 -0.192 -4.001 1.00 44.24 H new ATOM 0 HA LEU A 36 4.969 -0.364 -1.140 1.00 43.34 H new ATOM 0 HB2 LEU A 36 6.485 0.508 -3.108 1.00 2.31 H new ATOM 0 HB3 LEU A 36 5.535 1.971 -2.940 1.00 2.31 H new ATOM 0 HG LEU A 36 7.563 2.258 -1.760 1.00 5.23 H new ATOM 0 HD11 LEU A 36 6.878 2.710 0.520 1.00 64.10 H new ATOM 0 HD12 LEU A 36 5.702 3.278 -0.689 1.00 64.10 H new ATOM 0 HD13 LEU A 36 5.378 1.794 0.240 1.00 64.10 H new ATOM 0 HD21 LEU A 36 8.266 0.787 0.098 1.00 2.11 H new ATOM 0 HD22 LEU A 36 6.893 -0.288 -0.258 1.00 2.11 H new ATOM 0 HD23 LEU A 36 8.189 -0.072 -1.459 1.00 2.11 H new ATOM 585 N GLN A 37 3.153 1.194 -0.382 1.00 45.34 N ATOM 586 CA GLN A 37 1.971 1.886 0.060 1.00 43.13 C ATOM 587 C GLN A 37 2.287 2.907 1.105 1.00 61.21 C ATOM 588 O GLN A 37 2.564 2.584 2.264 1.00 54.51 O ATOM 589 CB GLN A 37 0.949 0.883 0.531 1.00 11.45 C ATOM 590 CG GLN A 37 0.366 0.109 -0.624 1.00 43.23 C ATOM 591 CD GLN A 37 -0.229 -1.173 -0.207 1.00 32.42 C ATOM 592 OE1 GLN A 37 -1.416 -1.267 0.135 1.00 41.31 O ATOM 593 NE2 GLN A 37 0.574 -2.182 -0.262 1.00 74.25 N ATOM 0 H GLN A 37 3.689 0.756 0.368 1.00 45.34 H new ATOM 0 HA GLN A 37 1.548 2.438 -0.780 1.00 43.13 H new ATOM 0 HB2 GLN A 37 1.412 0.193 1.237 1.00 11.45 H new ATOM 0 HB3 GLN A 37 0.151 1.398 1.066 1.00 11.45 H new ATOM 0 HG2 GLN A 37 -0.395 0.715 -1.115 1.00 43.23 H new ATOM 0 HG3 GLN A 37 1.147 -0.080 -1.360 1.00 43.23 H new ATOM 0 HE21 GLN A 37 1.543 -2.047 -0.551 1.00 74.25 H new ATOM 0 HE22 GLN A 37 0.240 -3.114 -0.017 1.00 74.25 H new ATOM 602 N ILE A 38 2.282 4.133 0.700 1.00 54.20 N ATOM 603 CA ILE A 38 2.606 5.200 1.582 1.00 11.42 C ATOM 604 C ILE A 38 1.323 5.865 2.027 1.00 3.23 C ATOM 605 O ILE A 38 0.451 6.098 1.226 1.00 14.01 O ATOM 606 CB ILE A 38 3.513 6.247 0.880 1.00 42.23 C ATOM 607 CG1 ILE A 38 4.709 5.539 0.231 1.00 3.44 C ATOM 608 CG2 ILE A 38 3.987 7.280 1.883 1.00 61.03 C ATOM 609 CD1 ILE A 38 5.755 6.450 -0.371 1.00 31.03 C ATOM 0 H ILE A 38 2.053 4.422 -0.251 1.00 54.20 H new ATOM 0 HA ILE A 38 3.148 4.800 2.439 1.00 11.42 H new ATOM 0 HB ILE A 38 2.942 6.757 0.104 1.00 42.23 H new ATOM 0 HG12 ILE A 38 5.188 4.910 0.982 1.00 3.44 H new ATOM 0 HG13 ILE A 38 4.337 4.876 -0.550 1.00 3.44 H new ATOM 0 HG21 ILE A 38 4.622 8.010 1.381 1.00 61.03 H new ATOM 0 HG22 ILE A 38 3.126 7.787 2.318 1.00 61.03 H new ATOM 0 HG23 ILE A 38 4.554 6.787 2.672 1.00 61.03 H new ATOM 0 HD11 ILE A 38 6.556 5.849 -0.803 1.00 31.03 H new ATOM 0 HD12 ILE A 38 5.300 7.062 -1.150 1.00 31.03 H new ATOM 0 HD13 ILE A 38 6.164 7.097 0.405 1.00 31.03 H new ATOM 621 N VAL A 39 1.194 6.121 3.285 1.00 10.11 N ATOM 622 CA VAL A 39 0.030 6.809 3.801 1.00 22.41 C ATOM 623 C VAL A 39 0.526 8.116 4.368 1.00 50.01 C ATOM 624 O VAL A 39 1.447 8.116 5.160 1.00 64.32 O ATOM 625 CB VAL A 39 -0.661 5.992 4.931 1.00 31.31 C ATOM 626 CG1 VAL A 39 -1.953 6.647 5.376 1.00 24.55 C ATOM 627 CG2 VAL A 39 -0.898 4.550 4.516 1.00 33.22 C ATOM 0 H VAL A 39 1.883 5.866 3.993 1.00 10.11 H new ATOM 0 HA VAL A 39 -0.704 6.952 3.007 1.00 22.41 H new ATOM 0 HB VAL A 39 0.020 5.982 5.782 1.00 31.31 H new ATOM 0 HG11 VAL A 39 -2.410 6.051 6.166 1.00 24.55 H new ATOM 0 HG12 VAL A 39 -1.743 7.648 5.752 1.00 24.55 H new ATOM 0 HG13 VAL A 39 -2.637 6.714 4.530 1.00 24.55 H new ATOM 0 HG21 VAL A 39 -1.382 4.012 5.331 1.00 33.22 H new ATOM 0 HG22 VAL A 39 -1.538 4.526 3.634 1.00 33.22 H new ATOM 0 HG23 VAL A 39 0.056 4.076 4.285 1.00 33.22 H new ATOM 637 N ALA A 40 -0.040 9.219 3.988 1.00 11.14 N ATOM 638 CA ALA A 40 0.494 10.457 4.466 1.00 14.20 C ATOM 639 C ALA A 40 -0.541 11.420 4.946 1.00 75.01 C ATOM 640 O ALA A 40 -1.690 11.385 4.545 1.00 15.45 O ATOM 641 CB ALA A 40 1.376 11.100 3.436 1.00 34.15 C ATOM 0 H ALA A 40 -0.847 9.290 3.368 1.00 11.14 H new ATOM 0 HA ALA A 40 1.092 10.197 5.339 1.00 14.20 H new ATOM 0 HB1 ALA A 40 1.767 12.039 3.827 1.00 34.15 H new ATOM 0 HB2 ALA A 40 2.204 10.432 3.198 1.00 34.15 H new ATOM 0 HB3 ALA A 40 0.798 11.296 2.533 1.00 34.15 H new ATOM 647 N ARG A 41 -0.099 12.263 5.809 1.00 63.11 N ATOM 648 CA ARG A 41 -0.868 13.317 6.379 1.00 52.43 C ATOM 649 C ARG A 41 -0.658 14.582 5.631 1.00 34.10 C ATOM 650 O ARG A 41 0.470 14.960 5.337 1.00 23.44 O ATOM 651 CB ARG A 41 -0.507 13.479 7.810 1.00 24.34 C ATOM 652 CG ARG A 41 -1.352 12.706 8.739 1.00 23.32 C ATOM 653 CD ARG A 41 -2.699 13.349 8.907 1.00 61.41 C ATOM 654 NE ARG A 41 -3.506 12.599 9.884 1.00 64.31 N ATOM 655 CZ ARG A 41 -4.780 12.845 10.211 1.00 74.50 C ATOM 656 NH1 ARG A 41 -5.413 13.883 9.722 1.00 52.31 N ATOM 657 NH2 ARG A 41 -5.406 12.050 11.061 1.00 65.20 N ATOM 0 H ARG A 41 0.860 12.237 6.157 1.00 63.11 H new ATOM 0 HA ARG A 41 -1.926 13.064 6.311 1.00 52.43 H new ATOM 0 HB2 ARG A 41 0.532 13.179 7.947 1.00 24.34 H new ATOM 0 HB3 ARG A 41 -0.571 14.535 8.072 1.00 24.34 H new ATOM 0 HG2 ARG A 41 -1.475 11.690 8.364 1.00 23.32 H new ATOM 0 HG3 ARG A 41 -0.858 12.631 9.708 1.00 23.32 H new ATOM 0 HD2 ARG A 41 -2.578 14.380 9.240 1.00 61.41 H new ATOM 0 HD3 ARG A 41 -3.216 13.382 7.948 1.00 61.41 H new ATOM 0 HE ARG A 41 -3.051 11.818 10.356 1.00 64.31 H new ATOM 0 HH11 ARG A 41 -4.935 14.517 9.082 1.00 52.31 H new ATOM 0 HH12 ARG A 41 -6.384 14.057 9.981 1.00 52.31 H new ATOM 0 HH21 ARG A 41 -4.918 11.251 11.466 1.00 65.20 H new ATOM 0 HH22 ARG A 41 -6.377 12.235 11.312 1.00 65.20 H new ATOM 671 N LEU A 42 -1.725 15.224 5.337 1.00 1.40 N ATOM 672 CA LEU A 42 -1.708 16.406 4.510 1.00 74.50 C ATOM 673 C LEU A 42 -1.847 17.671 5.339 1.00 22.42 C ATOM 674 O LEU A 42 -2.599 17.704 6.300 1.00 61.43 O ATOM 675 CB LEU A 42 -2.821 16.298 3.476 1.00 64.12 C ATOM 676 CG LEU A 42 -2.756 15.042 2.595 1.00 44.32 C ATOM 677 CD1 LEU A 42 -3.856 15.031 1.566 1.00 73.03 C ATOM 678 CD2 LEU A 42 -1.411 14.925 1.934 1.00 32.44 C ATOM 0 H LEU A 42 -2.654 14.954 5.659 1.00 1.40 H new ATOM 0 HA LEU A 42 -0.746 16.472 4.002 1.00 74.50 H new ATOM 0 HB2 LEU A 42 -3.781 16.315 3.992 1.00 64.12 H new ATOM 0 HB3 LEU A 42 -2.789 17.178 2.834 1.00 64.12 H new ATOM 0 HG LEU A 42 -2.900 14.177 3.243 1.00 44.32 H new ATOM 0 HD11 LEU A 42 -3.779 14.128 0.961 1.00 73.03 H new ATOM 0 HD12 LEU A 42 -4.824 15.050 2.068 1.00 73.03 H new ATOM 0 HD13 LEU A 42 -3.763 15.907 0.924 1.00 73.03 H new ATOM 0 HD21 LEU A 42 -1.387 14.028 1.315 1.00 32.44 H new ATOM 0 HD22 LEU A 42 -1.234 15.802 1.311 1.00 32.44 H new ATOM 0 HD23 LEU A 42 -0.635 14.860 2.697 1.00 32.44 H new ATOM 690 N LYS A 43 -1.120 18.703 4.952 1.00 23.10 N ATOM 691 CA LYS A 43 -1.121 19.971 5.680 1.00 13.30 C ATOM 692 C LYS A 43 -2.266 20.863 5.230 1.00 2.55 C ATOM 693 O LYS A 43 -2.959 21.459 6.044 1.00 55.12 O ATOM 694 CB LYS A 43 0.186 20.720 5.388 1.00 3.23 C ATOM 695 CG LYS A 43 1.453 20.031 5.862 1.00 34.22 C ATOM 696 CD LYS A 43 2.705 20.799 5.437 1.00 55.41 C ATOM 697 CE LYS A 43 2.747 22.200 6.039 1.00 32.52 C ATOM 698 NZ LYS A 43 3.915 22.972 5.576 1.00 44.30 N ATOM 0 H LYS A 43 -0.514 18.693 4.131 1.00 23.10 H new ATOM 0 HA LYS A 43 -1.228 19.747 6.741 1.00 13.30 H new ATOM 0 HB2 LYS A 43 0.261 20.880 4.312 1.00 3.23 H new ATOM 0 HB3 LYS A 43 0.132 21.704 5.853 1.00 3.23 H new ATOM 0 HG2 LYS A 43 1.433 19.939 6.948 1.00 34.22 H new ATOM 0 HG3 LYS A 43 1.491 19.020 5.457 1.00 34.22 H new ATOM 0 HD2 LYS A 43 3.592 20.245 5.745 1.00 55.41 H new ATOM 0 HD3 LYS A 43 2.735 20.870 4.350 1.00 55.41 H new ATOM 0 HE2 LYS A 43 1.834 22.734 5.776 1.00 32.52 H new ATOM 0 HE3 LYS A 43 2.771 22.126 7.126 1.00 32.52 H new ATOM 0 HZ1 LYS A 43 3.901 23.917 6.011 1.00 44.30 H new ATOM 0 HZ2 LYS A 43 4.788 22.478 5.849 1.00 44.30 H new ATOM 0 HZ3 LYS A 43 3.880 23.067 4.541 1.00 44.30 H new ATOM 712 N ASN A 44 -2.477 20.919 3.933 1.00 64.41 N ATOM 713 CA ASN A 44 -3.510 21.774 3.355 1.00 33.53 C ATOM 714 C ASN A 44 -4.851 21.098 3.389 1.00 11.32 C ATOM 715 O ASN A 44 -5.900 21.749 3.418 1.00 73.12 O ATOM 716 CB ASN A 44 -3.148 22.200 1.921 1.00 15.42 C ATOM 717 CG ASN A 44 -1.871 23.032 1.858 1.00 50.42 C ATOM 718 OD1 ASN A 44 -1.909 24.257 1.954 1.00 60.30 O ATOM 719 ND2 ASN A 44 -0.744 22.380 1.684 1.00 4.20 N ATOM 0 H ASN A 44 -1.946 20.381 3.248 1.00 64.41 H new ATOM 0 HA ASN A 44 -3.569 22.676 3.965 1.00 33.53 H new ATOM 0 HB2 ASN A 44 -3.028 21.311 1.302 1.00 15.42 H new ATOM 0 HB3 ASN A 44 -3.972 22.775 1.498 1.00 15.42 H new ATOM 0 HD21 ASN A 44 0.137 22.891 1.624 1.00 4.20 H new ATOM 0 HD22 ASN A 44 -0.750 21.363 1.608 1.00 4.20 H new ATOM 726 N ASN A 45 -4.820 19.794 3.383 1.00 12.13 N ATOM 727 CA ASN A 45 -6.034 19.005 3.365 1.00 64.33 C ATOM 728 C ASN A 45 -6.371 18.535 4.750 1.00 64.20 C ATOM 729 O ASN A 45 -7.480 18.094 4.999 1.00 72.23 O ATOM 730 CB ASN A 45 -5.897 17.784 2.459 1.00 23.30 C ATOM 731 CG ASN A 45 -5.585 18.088 1.003 1.00 41.35 C ATOM 732 OD1 ASN A 45 -4.936 19.083 0.668 1.00 34.21 O ATOM 733 ND2 ASN A 45 -6.016 17.222 0.147 1.00 42.42 N ATOM 0 H ASN A 45 -3.961 19.245 3.390 1.00 12.13 H new ATOM 0 HA ASN A 45 -6.827 19.646 2.980 1.00 64.33 H new ATOM 0 HB2 ASN A 45 -5.109 17.144 2.856 1.00 23.30 H new ATOM 0 HB3 ASN A 45 -6.825 17.213 2.503 1.00 23.30 H new ATOM 0 HD21 ASN A 45 -5.823 17.348 -0.847 1.00 42.42 H new ATOM 0 HD22 ASN A 45 -6.549 16.413 0.465 1.00 42.42 H new ATOM 740 N ASN A 46 -5.367 18.583 5.644 1.00 70.31 N ATOM 741 CA ASN A 46 -5.506 18.183 7.065 1.00 54.21 C ATOM 742 C ASN A 46 -5.694 16.656 7.235 1.00 24.33 C ATOM 743 O ASN A 46 -5.613 16.138 8.330 1.00 1.11 O ATOM 744 CB ASN A 46 -6.679 18.969 7.736 1.00 3.20 C ATOM 745 CG ASN A 46 -6.888 18.668 9.219 1.00 20.55 C ATOM 746 OD1 ASN A 46 -7.632 17.743 9.595 1.00 74.24 O ATOM 747 ND2 ASN A 46 -6.268 19.451 10.068 1.00 20.12 N ATOM 0 H ASN A 46 -4.428 18.902 5.404 1.00 70.31 H new ATOM 0 HA ASN A 46 -4.573 18.439 7.568 1.00 54.21 H new ATOM 0 HB2 ASN A 46 -6.495 20.037 7.619 1.00 3.20 H new ATOM 0 HB3 ASN A 46 -7.601 18.744 7.201 1.00 3.20 H new ATOM 0 HD21 ASN A 46 -6.388 19.312 11.071 1.00 20.12 H new ATOM 0 HD22 ASN A 46 -5.666 20.199 9.725 1.00 20.12 H new ATOM 754 N ARG A 47 -5.867 15.939 6.141 1.00 62.12 N ATOM 755 CA ARG A 47 -6.258 14.541 6.207 1.00 21.24 C ATOM 756 C ARG A 47 -5.110 13.589 5.982 1.00 71.41 C ATOM 757 O ARG A 47 -4.073 13.974 5.494 1.00 33.12 O ATOM 758 CB ARG A 47 -7.359 14.288 5.205 1.00 2.35 C ATOM 759 CG ARG A 47 -6.968 14.518 3.779 1.00 13.23 C ATOM 760 CD ARG A 47 -8.171 14.337 2.863 1.00 64.42 C ATOM 761 NE ARG A 47 -7.847 14.513 1.442 1.00 74.53 N ATOM 762 CZ ARG A 47 -8.566 15.246 0.584 1.00 10.24 C ATOM 763 NH1 ARG A 47 -9.607 15.949 0.999 1.00 31.12 N ATOM 764 NH2 ARG A 47 -8.221 15.274 -0.679 1.00 25.34 N ATOM 0 H ARG A 47 -5.743 16.300 5.195 1.00 62.12 H new ATOM 0 HA ARG A 47 -6.613 14.348 7.219 1.00 21.24 H new ATOM 0 HB2 ARG A 47 -7.701 13.259 5.313 1.00 2.35 H new ATOM 0 HB3 ARG A 47 -8.205 14.932 5.444 1.00 2.35 H new ATOM 0 HG2 ARG A 47 -6.563 15.523 3.664 1.00 13.23 H new ATOM 0 HG3 ARG A 47 -6.179 13.822 3.495 1.00 13.23 H new ATOM 0 HD2 ARG A 47 -8.588 13.341 3.013 1.00 64.42 H new ATOM 0 HD3 ARG A 47 -8.944 15.052 3.144 1.00 64.42 H new ATOM 0 HE ARG A 47 -7.015 14.044 1.084 1.00 74.53 H new ATOM 0 HH11 ARG A 47 -9.871 15.937 1.984 1.00 31.12 H new ATOM 0 HH12 ARG A 47 -10.146 16.503 0.334 1.00 31.12 H new ATOM 0 HH21 ARG A 47 -7.412 14.741 -0.999 1.00 25.34 H new ATOM 0 HH22 ARG A 47 -8.761 15.829 -1.343 1.00 25.34 H new ATOM 778 N GLN A 48 -5.300 12.355 6.374 1.00 61.10 N ATOM 779 CA GLN A 48 -4.351 11.334 6.139 1.00 10.21 C ATOM 780 C GLN A 48 -4.868 10.464 5.001 1.00 31.52 C ATOM 781 O GLN A 48 -5.998 9.958 5.072 1.00 52.50 O ATOM 782 CB GLN A 48 -4.197 10.498 7.376 1.00 12.22 C ATOM 783 CG GLN A 48 -3.147 9.466 7.224 1.00 54.33 C ATOM 784 CD GLN A 48 -2.946 8.639 8.456 1.00 42.13 C ATOM 785 OE1 GLN A 48 -3.871 8.419 9.232 1.00 63.12 O ATOM 786 NE2 GLN A 48 -1.749 8.172 8.649 1.00 10.53 N ATOM 0 H GLN A 48 -6.134 12.042 6.871 1.00 61.10 H new ATOM 0 HA GLN A 48 -3.384 11.766 5.880 1.00 10.21 H new ATOM 0 HB2 GLN A 48 -3.952 11.142 8.220 1.00 12.22 H new ATOM 0 HB3 GLN A 48 -5.147 10.016 7.608 1.00 12.22 H new ATOM 0 HG2 GLN A 48 -3.409 8.810 6.394 1.00 54.33 H new ATOM 0 HG3 GLN A 48 -2.206 9.951 6.963 1.00 54.33 H new ATOM 0 HE21 GLN A 48 -1.007 8.378 7.980 1.00 10.53 H new ATOM 0 HE22 GLN A 48 -1.551 7.600 9.470 1.00 10.53 H new ATOM 795 N VAL A 49 -4.085 10.299 3.961 1.00 35.14 N ATOM 796 CA VAL A 49 -4.526 9.540 2.787 1.00 31.11 C ATOM 797 C VAL A 49 -3.389 8.682 2.243 1.00 74.24 C ATOM 798 O VAL A 49 -2.223 8.997 2.444 1.00 1.11 O ATOM 799 CB VAL A 49 -4.969 10.481 1.630 1.00 22.22 C ATOM 800 CG1 VAL A 49 -5.658 9.708 0.535 1.00 34.41 C ATOM 801 CG2 VAL A 49 -5.830 11.617 2.096 1.00 71.15 C ATOM 0 H VAL A 49 -3.139 10.675 3.892 1.00 35.14 H new ATOM 0 HA VAL A 49 -5.363 8.925 3.116 1.00 31.11 H new ATOM 0 HB VAL A 49 -4.056 10.922 1.229 1.00 22.22 H new ATOM 0 HG11 VAL A 49 -5.957 10.391 -0.260 1.00 34.41 H new ATOM 0 HG12 VAL A 49 -4.975 8.960 0.133 1.00 34.41 H new ATOM 0 HG13 VAL A 49 -6.541 9.213 0.939 1.00 34.41 H new ATOM 0 HG21 VAL A 49 -6.106 12.238 1.244 1.00 71.15 H new ATOM 0 HG22 VAL A 49 -6.731 11.222 2.565 1.00 71.15 H new ATOM 0 HG23 VAL A 49 -5.279 12.218 2.819 1.00 71.15 H new ATOM 811 N CYS A 50 -3.737 7.609 1.568 1.00 52.00 N ATOM 812 CA CYS A 50 -2.774 6.784 0.890 1.00 62.23 C ATOM 813 C CYS A 50 -2.245 7.459 -0.383 1.00 52.42 C ATOM 814 O CYS A 50 -3.007 8.019 -1.201 1.00 30.20 O ATOM 815 CB CYS A 50 -3.352 5.412 0.574 1.00 32.02 C ATOM 816 SG CYS A 50 -3.698 4.385 2.043 1.00 31.14 S ATOM 0 H CYS A 50 -4.700 7.287 1.476 1.00 52.00 H new ATOM 0 HA CYS A 50 -1.930 6.650 1.567 1.00 62.23 H new ATOM 0 HB2 CYS A 50 -4.276 5.541 0.010 1.00 32.02 H new ATOM 0 HB3 CYS A 50 -2.656 4.878 -0.072 1.00 32.02 H new ATOM 821 N ILE A 51 -0.958 7.407 -0.523 1.00 4.45 N ATOM 822 CA ILE A 51 -0.229 7.947 -1.621 1.00 34.34 C ATOM 823 C ILE A 51 0.177 6.823 -2.566 1.00 1.31 C ATOM 824 O ILE A 51 0.551 5.734 -2.125 1.00 23.53 O ATOM 825 CB ILE A 51 1.048 8.670 -1.118 1.00 71.41 C ATOM 826 CG1 ILE A 51 0.710 9.909 -0.295 1.00 20.05 C ATOM 827 CG2 ILE A 51 1.976 9.022 -2.248 1.00 12.44 C ATOM 828 CD1 ILE A 51 1.937 10.665 0.171 1.00 13.54 C ATOM 0 H ILE A 51 -0.355 6.960 0.168 1.00 4.45 H new ATOM 0 HA ILE A 51 -0.864 8.662 -2.143 1.00 34.34 H new ATOM 0 HB ILE A 51 1.567 7.966 -0.468 1.00 71.41 H new ATOM 0 HG12 ILE A 51 0.085 10.574 -0.891 1.00 20.05 H new ATOM 0 HG13 ILE A 51 0.122 9.612 0.573 1.00 20.05 H new ATOM 0 HG21 ILE A 51 2.857 9.527 -1.852 1.00 12.44 H new ATOM 0 HG22 ILE A 51 2.281 8.112 -2.765 1.00 12.44 H new ATOM 0 HG23 ILE A 51 1.464 9.683 -2.947 1.00 12.44 H new ATOM 0 HD11 ILE A 51 1.630 11.535 0.751 1.00 13.54 H new ATOM 0 HD12 ILE A 51 2.552 10.014 0.792 1.00 13.54 H new ATOM 0 HD13 ILE A 51 2.514 10.991 -0.694 1.00 13.54 H new ATOM 840 N ASP A 52 0.086 7.091 -3.846 1.00 50.33 N ATOM 841 CA ASP A 52 0.450 6.132 -4.858 1.00 73.41 C ATOM 842 C ASP A 52 1.943 6.221 -5.130 1.00 31.21 C ATOM 843 O ASP A 52 2.474 7.317 -5.340 1.00 4.10 O ATOM 844 CB ASP A 52 -0.325 6.405 -6.138 1.00 55.14 C ATOM 845 CG ASP A 52 -0.014 5.423 -7.235 1.00 40.41 C ATOM 846 OD1 ASP A 52 -0.677 4.373 -7.326 1.00 43.42 O ATOM 847 OD2 ASP A 52 0.869 5.698 -8.035 1.00 1.12 O ATOM 0 H ASP A 52 -0.244 7.983 -4.215 1.00 50.33 H new ATOM 0 HA ASP A 52 0.206 5.130 -4.505 1.00 73.41 H new ATOM 0 HB2 ASP A 52 -1.393 6.375 -5.923 1.00 55.14 H new ATOM 0 HB3 ASP A 52 -0.098 7.413 -6.485 1.00 55.14 H new ATOM 852 N PRO A 53 2.638 5.078 -5.132 1.00 2.51 N ATOM 853 CA PRO A 53 4.094 5.012 -5.338 1.00 42.10 C ATOM 854 C PRO A 53 4.557 5.479 -6.736 1.00 22.24 C ATOM 855 O PRO A 53 5.759 5.585 -6.985 1.00 23.13 O ATOM 856 CB PRO A 53 4.399 3.517 -5.182 1.00 71.55 C ATOM 857 CG PRO A 53 3.115 2.856 -5.502 1.00 12.02 C ATOM 858 CD PRO A 53 2.075 3.739 -4.906 1.00 73.42 C ATOM 0 HA PRO A 53 4.610 5.672 -4.641 1.00 42.10 H new ATOM 0 HB2 PRO A 53 5.192 3.198 -5.859 1.00 71.55 H new ATOM 0 HB3 PRO A 53 4.729 3.280 -4.171 1.00 71.55 H new ATOM 0 HG2 PRO A 53 2.979 2.756 -6.579 1.00 12.02 H new ATOM 0 HG3 PRO A 53 3.071 1.852 -5.080 1.00 12.02 H new ATOM 0 HD2 PRO A 53 1.108 3.616 -5.394 1.00 73.42 H new ATOM 0 HD3 PRO A 53 1.925 3.534 -3.846 1.00 73.42 H new ATOM 866 N LYS A 54 3.630 5.725 -7.654 1.00 53.02 N ATOM 867 CA LYS A 54 4.008 6.166 -8.993 1.00 64.31 C ATOM 868 C LYS A 54 4.080 7.686 -9.094 1.00 1.30 C ATOM 869 O LYS A 54 4.401 8.223 -10.168 1.00 42.51 O ATOM 870 CB LYS A 54 3.080 5.601 -10.081 1.00 40.40 C ATOM 871 CG LYS A 54 3.036 4.084 -10.163 1.00 31.15 C ATOM 872 CD LYS A 54 4.380 3.520 -10.571 1.00 74.14 C ATOM 873 CE LYS A 54 4.781 3.923 -11.989 1.00 53.11 C ATOM 874 NZ LYS A 54 6.086 3.349 -12.367 1.00 53.24 N ATOM 0 H LYS A 54 2.626 5.629 -7.501 1.00 53.02 H new ATOM 0 HA LYS A 54 5.006 5.765 -9.169 1.00 64.31 H new ATOM 0 HB2 LYS A 54 2.070 5.970 -9.903 1.00 40.40 H new ATOM 0 HB3 LYS A 54 3.397 5.993 -11.047 1.00 40.40 H new ATOM 0 HG2 LYS A 54 2.744 3.673 -9.197 1.00 31.15 H new ATOM 0 HG3 LYS A 54 2.276 3.778 -10.882 1.00 31.15 H new ATOM 0 HD2 LYS A 54 5.142 3.863 -9.871 1.00 74.14 H new ATOM 0 HD3 LYS A 54 4.350 2.433 -10.501 1.00 74.14 H new ATOM 0 HE2 LYS A 54 4.018 3.589 -12.692 1.00 53.11 H new ATOM 0 HE3 LYS A 54 4.826 5.010 -12.060 1.00 53.11 H new ATOM 0 HZ1 LYS A 54 6.327 3.643 -13.335 1.00 53.24 H new ATOM 0 HZ2 LYS A 54 6.818 3.688 -11.710 1.00 53.24 H new ATOM 0 HZ3 LYS A 54 6.035 2.311 -12.323 1.00 53.24 H new ATOM 888 N LEU A 55 3.757 8.385 -8.000 1.00 50.24 N ATOM 889 CA LEU A 55 3.916 9.845 -7.956 1.00 52.11 C ATOM 890 C LEU A 55 5.349 10.243 -8.262 1.00 1.24 C ATOM 891 O LEU A 55 6.292 9.644 -7.751 1.00 64.41 O ATOM 892 CB LEU A 55 3.474 10.409 -6.611 1.00 21.43 C ATOM 893 CG LEU A 55 1.966 10.429 -6.332 1.00 73.50 C ATOM 894 CD1 LEU A 55 1.703 11.085 -5.003 1.00 12.12 C ATOM 895 CD2 LEU A 55 1.230 11.183 -7.424 1.00 40.04 C ATOM 0 H LEU A 55 3.389 7.971 -7.143 1.00 50.24 H new ATOM 0 HA LEU A 55 3.272 10.272 -8.725 1.00 52.11 H new ATOM 0 HB2 LEU A 55 3.957 9.830 -5.824 1.00 21.43 H new ATOM 0 HB3 LEU A 55 3.848 11.430 -6.531 1.00 21.43 H new ATOM 0 HG LEU A 55 1.604 9.401 -6.311 1.00 73.50 H new ATOM 0 HD11 LEU A 55 0.630 11.097 -4.809 1.00 12.12 H new ATOM 0 HD12 LEU A 55 2.208 10.526 -4.215 1.00 12.12 H new ATOM 0 HD13 LEU A 55 2.080 12.108 -5.021 1.00 12.12 H new ATOM 0 HD21 LEU A 55 0.162 11.186 -7.208 1.00 40.04 H new ATOM 0 HD22 LEU A 55 1.594 12.209 -7.466 1.00 40.04 H new ATOM 0 HD23 LEU A 55 1.405 10.696 -8.383 1.00 40.04 H new ATOM 907 N LYS A 56 5.503 11.252 -9.094 1.00 11.21 N ATOM 908 CA LYS A 56 6.806 11.685 -9.572 1.00 72.51 C ATOM 909 C LYS A 56 7.684 12.188 -8.437 1.00 54.24 C ATOM 910 O LYS A 56 8.899 11.954 -8.428 1.00 33.45 O ATOM 911 CB LYS A 56 6.644 12.749 -10.661 1.00 54.32 C ATOM 912 CG LYS A 56 7.936 13.168 -11.335 1.00 31.34 C ATOM 913 CD LYS A 56 7.660 14.157 -12.447 1.00 12.33 C ATOM 914 CE LYS A 56 8.928 14.542 -13.180 1.00 44.02 C ATOM 915 NZ LYS A 56 8.653 15.469 -14.294 1.00 74.42 N ATOM 0 H LYS A 56 4.725 11.800 -9.462 1.00 11.21 H new ATOM 0 HA LYS A 56 7.310 10.821 -10.004 1.00 72.51 H new ATOM 0 HB2 LYS A 56 5.960 12.371 -11.421 1.00 54.32 H new ATOM 0 HB3 LYS A 56 6.177 13.630 -10.222 1.00 54.32 H new ATOM 0 HG2 LYS A 56 8.607 13.615 -10.601 1.00 31.34 H new ATOM 0 HG3 LYS A 56 8.443 12.291 -11.738 1.00 31.34 H new ATOM 0 HD2 LYS A 56 6.949 13.724 -13.151 1.00 12.33 H new ATOM 0 HD3 LYS A 56 7.194 15.051 -12.032 1.00 12.33 H new ATOM 0 HE2 LYS A 56 9.625 15.007 -12.483 1.00 44.02 H new ATOM 0 HE3 LYS A 56 9.413 13.645 -13.564 1.00 44.02 H new ATOM 0 HZ1 LYS A 56 9.544 15.711 -14.773 1.00 74.42 H new ATOM 0 HZ2 LYS A 56 8.008 15.015 -14.972 1.00 74.42 H new ATOM 0 HZ3 LYS A 56 8.213 16.336 -13.924 1.00 74.42 H new ATOM 929 N TRP A 57 7.085 12.853 -7.462 1.00 2.33 N ATOM 930 CA TRP A 57 7.869 13.328 -6.336 1.00 4.41 C ATOM 931 C TRP A 57 8.222 12.168 -5.421 1.00 12.13 C ATOM 932 O TRP A 57 9.238 12.195 -4.733 1.00 31.53 O ATOM 933 CB TRP A 57 7.174 14.455 -5.562 1.00 24.14 C ATOM 934 CG TRP A 57 5.921 14.074 -4.833 1.00 70.24 C ATOM 935 CD1 TRP A 57 4.658 14.061 -5.318 1.00 63.21 C ATOM 936 CD2 TRP A 57 5.824 13.664 -3.467 1.00 4.04 C ATOM 937 NE1 TRP A 57 3.783 13.694 -4.334 1.00 43.14 N ATOM 938 CE2 TRP A 57 4.471 13.441 -3.195 1.00 15.11 C ATOM 939 CE3 TRP A 57 6.754 13.475 -2.450 1.00 3.20 C ATOM 940 CZ2 TRP A 57 4.014 13.036 -1.953 1.00 2.33 C ATOM 941 CZ3 TRP A 57 6.311 13.070 -1.215 1.00 35.12 C ATOM 942 CH2 TRP A 57 4.949 12.856 -0.970 1.00 34.35 C ATOM 0 H TRP A 57 6.089 13.071 -7.426 1.00 2.33 H new ATOM 0 HA TRP A 57 8.787 13.758 -6.736 1.00 4.41 H new ATOM 0 HB2 TRP A 57 7.881 14.863 -4.840 1.00 24.14 H new ATOM 0 HB3 TRP A 57 6.935 15.256 -6.262 1.00 24.14 H new ATOM 0 HD1 TRP A 57 4.382 14.305 -6.333 1.00 63.21 H new ATOM 0 HE1 TRP A 57 2.771 13.622 -4.441 1.00 43.14 H new ATOM 0 HE3 TRP A 57 7.806 13.644 -2.629 1.00 3.20 H new ATOM 0 HZ2 TRP A 57 2.963 12.869 -1.767 1.00 2.33 H new ATOM 0 HZ3 TRP A 57 7.025 12.914 -0.420 1.00 35.12 H new ATOM 0 HH2 TRP A 57 4.630 12.543 0.013 1.00 34.35 H new ATOM 953 N ILE A 58 7.379 11.153 -5.437 1.00 45.10 N ATOM 954 CA ILE A 58 7.589 9.947 -4.680 1.00 34.44 C ATOM 955 C ILE A 58 8.763 9.172 -5.255 1.00 11.44 C ATOM 956 O ILE A 58 9.577 8.650 -4.515 1.00 33.32 O ATOM 957 CB ILE A 58 6.296 9.081 -4.653 1.00 14.22 C ATOM 958 CG1 ILE A 58 5.236 9.706 -3.753 1.00 42.25 C ATOM 959 CG2 ILE A 58 6.555 7.652 -4.249 1.00 61.32 C ATOM 960 CD1 ILE A 58 5.647 9.786 -2.299 1.00 63.31 C ATOM 0 H ILE A 58 6.519 11.149 -5.986 1.00 45.10 H new ATOM 0 HA ILE A 58 7.826 10.212 -3.650 1.00 34.44 H new ATOM 0 HB ILE A 58 5.922 9.059 -5.677 1.00 14.22 H new ATOM 0 HG12 ILE A 58 5.011 10.709 -4.114 1.00 42.25 H new ATOM 0 HG13 ILE A 58 4.317 9.125 -3.831 1.00 42.25 H new ATOM 0 HG21 ILE A 58 5.616 7.098 -4.249 1.00 61.32 H new ATOM 0 HG22 ILE A 58 7.246 7.194 -4.956 1.00 61.32 H new ATOM 0 HG23 ILE A 58 6.990 7.630 -3.250 1.00 61.32 H new ATOM 0 HD11 ILE A 58 4.844 10.241 -1.719 1.00 63.31 H new ATOM 0 HD12 ILE A 58 5.844 8.783 -1.921 1.00 63.31 H new ATOM 0 HD13 ILE A 58 6.549 10.392 -2.209 1.00 63.31 H new ATOM 972 N GLN A 59 8.851 9.135 -6.584 1.00 65.23 N ATOM 973 CA GLN A 59 9.971 8.491 -7.269 1.00 30.11 C ATOM 974 C GLN A 59 11.278 9.075 -6.764 1.00 74.43 C ATOM 975 O GLN A 59 12.187 8.346 -6.358 1.00 23.31 O ATOM 976 CB GLN A 59 9.883 8.739 -8.761 1.00 23.04 C ATOM 977 CG GLN A 59 8.644 8.182 -9.428 1.00 63.03 C ATOM 978 CD GLN A 59 8.590 8.512 -10.907 1.00 54.21 C ATOM 979 OE1 GLN A 59 9.094 9.548 -11.353 1.00 60.45 O ATOM 980 NE2 GLN A 59 7.999 7.648 -11.673 1.00 13.24 N ATOM 0 H GLN A 59 8.157 9.545 -7.210 1.00 65.23 H new ATOM 0 HA GLN A 59 9.931 7.420 -7.070 1.00 30.11 H new ATOM 0 HB2 GLN A 59 9.921 9.814 -8.939 1.00 23.04 H new ATOM 0 HB3 GLN A 59 10.761 8.305 -9.239 1.00 23.04 H new ATOM 0 HG2 GLN A 59 8.619 7.100 -9.298 1.00 63.03 H new ATOM 0 HG3 GLN A 59 7.758 8.583 -8.936 1.00 63.03 H new ATOM 0 HE21 GLN A 59 7.594 6.803 -11.271 1.00 13.24 H new ATOM 0 HE22 GLN A 59 7.940 7.814 -12.678 1.00 13.24 H new ATOM 989 N GLU A 60 11.338 10.398 -6.757 1.00 13.10 N ATOM 990 CA GLU A 60 12.491 11.123 -6.265 1.00 74.45 C ATOM 991 C GLU A 60 12.704 10.861 -4.796 1.00 43.11 C ATOM 992 O GLU A 60 13.820 10.625 -4.359 1.00 64.54 O ATOM 993 CB GLU A 60 12.315 12.614 -6.495 1.00 31.12 C ATOM 994 CG GLU A 60 12.320 13.013 -7.946 1.00 24.03 C ATOM 995 CD GLU A 60 13.622 12.656 -8.604 1.00 74.10 C ATOM 996 OE1 GLU A 60 14.649 13.302 -8.284 1.00 31.41 O ATOM 997 OE2 GLU A 60 13.649 11.743 -9.460 1.00 25.45 O ATOM 0 H GLU A 60 10.584 10.997 -7.094 1.00 13.10 H new ATOM 0 HA GLU A 60 13.366 10.774 -6.814 1.00 74.45 H new ATOM 0 HB2 GLU A 60 11.375 12.933 -6.044 1.00 31.12 H new ATOM 0 HB3 GLU A 60 13.113 13.148 -5.979 1.00 31.12 H new ATOM 0 HG2 GLU A 60 11.500 12.517 -8.465 1.00 24.03 H new ATOM 0 HG3 GLU A 60 12.149 14.086 -8.031 1.00 24.03 H new ATOM 1004 N TYR A 61 11.622 10.890 -4.051 1.00 14.25 N ATOM 1005 CA TYR A 61 11.655 10.671 -2.629 1.00 22.02 C ATOM 1006 C TYR A 61 12.244 9.311 -2.281 1.00 23.42 C ATOM 1007 O TYR A 61 13.065 9.203 -1.379 1.00 62.11 O ATOM 1008 CB TYR A 61 10.243 10.837 -2.020 1.00 20.41 C ATOM 1009 CG TYR A 61 10.188 10.507 -0.558 1.00 63.00 C ATOM 1010 CD1 TYR A 61 10.859 11.287 0.361 1.00 51.42 C ATOM 1011 CD2 TYR A 61 9.507 9.383 -0.097 1.00 32.14 C ATOM 1012 CE1 TYR A 61 10.851 10.974 1.690 1.00 20.02 C ATOM 1013 CE2 TYR A 61 9.501 9.060 1.230 1.00 34.24 C ATOM 1014 CZ TYR A 61 10.177 9.864 2.126 1.00 13.02 C ATOM 1015 OH TYR A 61 10.184 9.554 3.463 1.00 75.44 O ATOM 0 H TYR A 61 10.688 11.068 -4.421 1.00 14.25 H new ATOM 0 HA TYR A 61 12.309 11.426 -2.193 1.00 22.02 H new ATOM 0 HB2 TYR A 61 9.909 11.864 -2.167 1.00 20.41 H new ATOM 0 HB3 TYR A 61 9.545 10.195 -2.557 1.00 20.41 H new ATOM 0 HD1 TYR A 61 11.399 12.159 0.024 1.00 51.42 H new ATOM 0 HD2 TYR A 61 8.976 8.758 -0.799 1.00 32.14 H new ATOM 0 HE1 TYR A 61 11.375 11.601 2.396 1.00 20.02 H new ATOM 0 HE2 TYR A 61 8.972 8.184 1.575 1.00 34.24 H new ATOM 0 HH TYR A 61 10.260 10.377 3.989 1.00 75.44 H new ATOM 1025 N LEU A 62 11.857 8.296 -3.009 1.00 52.14 N ATOM 1026 CA LEU A 62 12.303 6.949 -2.719 1.00 2.21 C ATOM 1027 C LEU A 62 13.781 6.775 -2.978 1.00 63.41 C ATOM 1028 O LEU A 62 14.525 6.326 -2.100 1.00 44.15 O ATOM 1029 CB LEU A 62 11.487 5.926 -3.494 1.00 33.33 C ATOM 1030 CG LEU A 62 9.991 5.942 -3.207 1.00 70.20 C ATOM 1031 CD1 LEU A 62 9.276 4.888 -4.021 1.00 33.45 C ATOM 1032 CD2 LEU A 62 9.728 5.766 -1.720 1.00 5.03 C ATOM 0 H LEU A 62 11.232 8.372 -3.811 1.00 52.14 H new ATOM 0 HA LEU A 62 12.141 6.777 -1.655 1.00 2.21 H new ATOM 0 HB2 LEU A 62 11.639 6.095 -4.560 1.00 33.33 H new ATOM 0 HB3 LEU A 62 11.873 4.931 -3.271 1.00 33.33 H new ATOM 0 HG LEU A 62 9.595 6.913 -3.503 1.00 70.20 H new ATOM 0 HD11 LEU A 62 8.209 4.919 -3.799 1.00 33.45 H new ATOM 0 HD12 LEU A 62 9.432 5.081 -5.083 1.00 33.45 H new ATOM 0 HD13 LEU A 62 9.671 3.904 -3.769 1.00 33.45 H new ATOM 0 HD21 LEU A 62 8.654 5.780 -1.536 1.00 5.03 H new ATOM 0 HD22 LEU A 62 10.140 4.813 -1.388 1.00 5.03 H new ATOM 0 HD23 LEU A 62 10.201 6.578 -1.168 1.00 5.03 H new ATOM 1044 N GLU A 63 14.213 7.175 -4.148 1.00 51.40 N ATOM 1045 CA GLU A 63 15.611 7.013 -4.529 1.00 4.42 C ATOM 1046 C GLU A 63 16.531 8.015 -3.843 1.00 44.32 C ATOM 1047 O GLU A 63 17.741 7.949 -3.999 1.00 34.21 O ATOM 1048 CB GLU A 63 15.796 7.054 -6.047 1.00 11.20 C ATOM 1049 CG GLU A 63 15.299 8.329 -6.708 1.00 71.15 C ATOM 1050 CD GLU A 63 15.523 8.322 -8.192 1.00 44.13 C ATOM 1051 OE1 GLU A 63 14.729 7.689 -8.925 1.00 44.42 O ATOM 1052 OE2 GLU A 63 16.499 8.940 -8.655 1.00 64.13 O ATOM 0 H GLU A 63 13.626 7.615 -4.857 1.00 51.40 H new ATOM 0 HA GLU A 63 15.902 6.022 -4.180 1.00 4.42 H new ATOM 0 HB2 GLU A 63 16.855 6.931 -6.275 1.00 11.20 H new ATOM 0 HB3 GLU A 63 15.274 6.204 -6.487 1.00 11.20 H new ATOM 0 HG2 GLU A 63 14.235 8.452 -6.503 1.00 71.15 H new ATOM 0 HG3 GLU A 63 15.809 9.187 -6.269 1.00 71.15 H new ATOM 1059 N LYS A 64 15.969 8.949 -3.114 1.00 35.42 N ATOM 1060 CA LYS A 64 16.767 9.878 -2.374 1.00 71.51 C ATOM 1061 C LYS A 64 16.737 9.656 -0.868 1.00 14.32 C ATOM 1062 O LYS A 64 17.785 9.666 -0.221 1.00 14.22 O ATOM 1063 CB LYS A 64 16.464 11.303 -2.756 1.00 5.42 C ATOM 1064 CG LYS A 64 16.928 11.601 -4.165 1.00 24.21 C ATOM 1065 CD LYS A 64 16.786 13.040 -4.481 1.00 63.11 C ATOM 1066 CE LYS A 64 17.458 13.392 -5.808 1.00 54.21 C ATOM 1067 NZ LYS A 64 16.892 12.665 -6.977 1.00 62.10 N ATOM 0 H LYS A 64 14.962 9.080 -3.022 1.00 35.42 H new ATOM 0 HA LYS A 64 17.799 9.678 -2.663 1.00 71.51 H new ATOM 0 HB2 LYS A 64 15.392 11.483 -2.677 1.00 5.42 H new ATOM 0 HB3 LYS A 64 16.954 11.982 -2.058 1.00 5.42 H new ATOM 0 HG2 LYS A 64 17.970 11.302 -4.279 1.00 24.21 H new ATOM 0 HG3 LYS A 64 16.348 11.011 -4.874 1.00 24.21 H new ATOM 0 HD2 LYS A 64 15.729 13.301 -4.527 1.00 63.11 H new ATOM 0 HD3 LYS A 64 17.226 13.634 -3.680 1.00 63.11 H new ATOM 0 HE2 LYS A 64 17.365 14.465 -5.979 1.00 54.21 H new ATOM 0 HE3 LYS A 64 18.523 13.172 -5.735 1.00 54.21 H new ATOM 0 HZ1 LYS A 64 17.449 12.888 -7.827 1.00 62.10 H new ATOM 0 HZ2 LYS A 64 16.926 11.641 -6.799 1.00 62.10 H new ATOM 0 HZ3 LYS A 64 15.905 12.958 -7.123 1.00 62.10 H new ATOM 1081 N ALA A 65 15.562 9.403 -0.303 1.00 4.52 N ATOM 1082 CA ALA A 65 15.456 9.243 1.150 1.00 30.22 C ATOM 1083 C ALA A 65 15.844 7.846 1.600 1.00 14.22 C ATOM 1084 O ALA A 65 16.462 7.673 2.653 1.00 21.03 O ATOM 1085 CB ALA A 65 14.065 9.594 1.641 1.00 64.10 C ATOM 0 H ALA A 65 14.684 9.305 -0.813 1.00 4.52 H new ATOM 0 HA ALA A 65 16.165 9.940 1.596 1.00 30.22 H new ATOM 0 HB1 ALA A 65 14.018 9.465 2.722 1.00 64.10 H new ATOM 0 HB2 ALA A 65 13.841 10.630 1.389 1.00 64.10 H new ATOM 0 HB3 ALA A 65 13.335 8.939 1.165 1.00 64.10 H new ATOM 1091 N LEU A 66 15.488 6.850 0.809 1.00 12.21 N ATOM 1092 CA LEU A 66 15.818 5.474 1.148 1.00 1.14 C ATOM 1093 C LEU A 66 17.233 5.140 0.730 1.00 1.43 C ATOM 1094 O LEU A 66 17.860 4.232 1.291 1.00 64.12 O ATOM 1095 CB LEU A 66 14.811 4.450 0.563 1.00 62.42 C ATOM 1096 CG LEU A 66 13.390 4.391 1.194 1.00 71.24 C ATOM 1097 CD1 LEU A 66 12.632 5.701 1.050 1.00 73.41 C ATOM 1098 CD2 LEU A 66 12.592 3.248 0.590 1.00 15.13 C ATOM 0 H LEU A 66 14.975 6.964 -0.065 1.00 12.21 H new ATOM 0 HA LEU A 66 15.746 5.395 2.233 1.00 1.14 H new ATOM 0 HB2 LEU A 66 14.697 4.662 -0.500 1.00 62.42 H new ATOM 0 HB3 LEU A 66 15.256 3.458 0.645 1.00 62.42 H new ATOM 0 HG LEU A 66 13.521 4.216 2.262 1.00 71.24 H new ATOM 0 HD11 LEU A 66 11.647 5.604 1.507 1.00 73.41 H new ATOM 0 HD12 LEU A 66 13.186 6.498 1.546 1.00 73.41 H new ATOM 0 HD13 LEU A 66 12.519 5.942 -0.007 1.00 73.41 H new ATOM 0 HD21 LEU A 66 11.600 3.219 1.041 1.00 15.13 H new ATOM 0 HD22 LEU A 66 12.498 3.399 -0.485 1.00 15.13 H new ATOM 0 HD23 LEU A 66 13.105 2.305 0.781 1.00 15.13 H new ATOM 1110 N ASN A 67 17.740 5.867 -0.251 1.00 44.42 N ATOM 1111 CA ASN A 67 19.115 5.678 -0.694 1.00 54.13 C ATOM 1112 C ASN A 67 20.059 6.210 0.361 1.00 74.43 C ATOM 1113 O ASN A 67 21.033 5.549 0.713 1.00 42.15 O ATOM 1114 CB ASN A 67 19.369 6.371 -2.033 1.00 63.14 C ATOM 1115 CG ASN A 67 20.759 6.094 -2.602 1.00 15.22 C ATOM 1116 OD1 ASN A 67 20.962 5.098 -3.311 1.00 13.22 O ATOM 1117 ND2 ASN A 67 21.696 6.966 -2.349 1.00 54.03 N ATOM 0 H ASN A 67 17.226 6.590 -0.755 1.00 44.42 H new ATOM 0 HA ASN A 67 19.290 4.612 -0.838 1.00 54.13 H new ATOM 0 HB2 ASN A 67 18.618 6.044 -2.752 1.00 63.14 H new ATOM 0 HB3 ASN A 67 19.243 7.446 -1.907 1.00 63.14 H new ATOM 0 HD21 ASN A 67 22.630 6.839 -2.739 1.00 54.03 H new ATOM 0 HD22 ASN A 67 21.495 7.775 -1.761 1.00 54.03 H new ATOM 1124 N LYS A 68 19.724 7.414 0.873 1.00 2.11 N ATOM 1125 CA LYS A 68 20.446 8.106 1.951 1.00 32.51 C ATOM 1126 C LYS A 68 21.966 8.138 1.784 1.00 4.44 C ATOM 1127 O LYS A 68 22.467 9.092 1.171 1.00 36.87 O ATOM 1128 CB LYS A 68 20.001 7.647 3.349 1.00 14.43 C ATOM 1129 CG LYS A 68 20.134 6.165 3.633 1.00 32.04 C ATOM 1130 CD LYS A 68 19.590 5.833 4.984 1.00 75.01 C ATOM 1131 CE LYS A 68 20.370 6.510 6.093 1.00 51.54 C ATOM 1132 NZ LYS A 68 19.860 6.142 7.429 1.00 3.11 N ATOM 1133 OXT LYS A 68 22.669 7.224 2.258 1.00 36.87 O ATOM 0 H LYS A 68 18.920 7.943 0.535 1.00 2.11 H new ATOM 0 HA LYS A 68 20.148 9.150 1.857 1.00 32.51 H new ATOM 0 HB2 LYS A 68 20.583 8.193 4.092 1.00 14.43 H new ATOM 0 HB3 LYS A 68 18.958 7.932 3.489 1.00 14.43 H new ATOM 0 HG2 LYS A 68 19.602 5.595 2.872 1.00 32.04 H new ATOM 0 HG3 LYS A 68 21.182 5.872 3.576 1.00 32.04 H new ATOM 0 HD2 LYS A 68 18.545 6.137 5.038 1.00 75.01 H new ATOM 0 HD3 LYS A 68 19.616 4.753 5.130 1.00 75.01 H new ATOM 0 HE2 LYS A 68 21.422 6.234 6.017 1.00 51.54 H new ATOM 0 HE3 LYS A 68 20.314 7.591 5.968 1.00 51.54 H new ATOM 0 HZ1 LYS A 68 20.420 6.626 8.160 1.00 3.11 H new ATOM 0 HZ2 LYS A 68 18.863 6.428 7.511 1.00 3.11 H new ATOM 0 HZ3 LYS A 68 19.937 5.113 7.559 1.00 3.11 H new