USER MOD reduce.3.24.130724 H: found=0, std=0, add=451, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 370 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 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 56 GLN : amide:sc= -0.821 X(o=-0.82,f=-1.2) USER MOD Set 2.1: A 27 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Set 2.2: A 28 CYS SG : rot 180:sc= 0 USER MOD Set 3.1: A 15 THR OG1 : rot -84:sc= 1.24 USER MOD Set 3.2: A 18 GLN : amide:sc= 2.67 K(o=3.9,f=-9.8!) USER MOD Single : A 16 SER OG : rot 180:sc= 0.0927 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 173:sc= 1.66 (180deg=1.6) USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 GLN : amide:sc= -0.0763 X(o=-0.076,f=0) USER MOD Single : A 42 HIS : no HD1:sc=-0.00579 X(o=-0.0058,f=0) USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 50 GLN : amide:sc= 0 X(o=0,f=-0.0072) USER MOD Single : A 57 ASN : amide:sc= -0.0571 K(o=-0.057,f=-1.4!) USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 172 N ALA A 13 11.834 -0.437 -4.263 1.00 72.04 N ATOM 173 CA ALA A 13 11.459 -0.104 -2.898 1.00 20.10 C ATOM 174 C ALA A 13 10.709 -1.235 -2.171 1.00 55.25 C ATOM 175 O ALA A 13 10.921 -1.407 -0.971 1.00 3.22 O ATOM 176 CB ALA A 13 10.619 1.177 -2.917 1.00 61.33 C ATOM 0 HA ALA A 13 12.378 0.047 -2.332 1.00 20.10 H new ATOM 0 HB1 ALA A 13 10.331 1.438 -1.899 1.00 61.33 H new ATOM 0 HB2 ALA A 13 11.204 1.989 -3.348 1.00 61.33 H new ATOM 0 HB3 ALA A 13 9.724 1.016 -3.518 1.00 61.33 H new ATOM 182 N PHE A 14 9.879 -2.010 -2.876 1.00 60.03 N ATOM 183 CA PHE A 14 9.047 -3.073 -2.320 1.00 55.45 C ATOM 184 C PHE A 14 9.459 -4.383 -2.985 1.00 44.53 C ATOM 185 O PHE A 14 9.624 -4.396 -4.211 1.00 52.33 O ATOM 186 CB PHE A 14 7.561 -2.792 -2.595 1.00 73.33 C ATOM 187 CG PHE A 14 7.060 -1.412 -2.208 1.00 62.11 C ATOM 188 CD1 PHE A 14 7.297 -0.329 -3.071 1.00 52.14 C ATOM 189 CD2 PHE A 14 6.340 -1.207 -1.017 1.00 60.15 C ATOM 190 CE1 PHE A 14 6.839 0.960 -2.748 1.00 4.30 C ATOM 191 CE2 PHE A 14 5.873 0.081 -0.700 1.00 33.10 C ATOM 192 CZ PHE A 14 6.129 1.165 -1.555 1.00 55.21 C ATOM 0 H PHE A 14 9.767 -1.908 -3.885 1.00 60.03 H new ATOM 0 HA PHE A 14 9.185 -3.130 -1.240 1.00 55.45 H new ATOM 0 HB2 PHE A 14 7.375 -2.939 -3.659 1.00 73.33 H new ATOM 0 HB3 PHE A 14 6.967 -3.535 -2.062 1.00 73.33 H new ATOM 0 HD1 PHE A 14 7.837 -0.489 -3.993 1.00 52.14 H new ATOM 0 HD2 PHE A 14 6.147 -2.034 -0.350 1.00 60.15 H new ATOM 0 HE1 PHE A 14 7.032 1.788 -3.414 1.00 4.30 H new ATOM 0 HE2 PHE A 14 5.312 0.238 0.210 1.00 33.10 H new ATOM 0 HZ PHE A 14 5.780 2.154 -1.295 1.00 55.21 H new ATOM 201 N THR A 15 9.584 -5.483 -2.239 1.00 74.14 N ATOM 202 CA THR A 15 9.848 -6.782 -2.846 1.00 1.30 C ATOM 203 C THR A 15 8.532 -7.429 -3.306 1.00 73.31 C ATOM 204 O THR A 15 7.462 -6.821 -3.216 1.00 4.50 O ATOM 205 CB THR A 15 10.641 -7.707 -1.910 1.00 44.15 C ATOM 206 OG1 THR A 15 9.824 -8.139 -0.856 1.00 63.35 O ATOM 207 CG2 THR A 15 11.927 -7.125 -1.320 1.00 14.40 C ATOM 0 H THR A 15 9.507 -5.497 -1.222 1.00 74.14 H new ATOM 0 HA THR A 15 10.477 -6.623 -3.722 1.00 1.30 H new ATOM 0 HB THR A 15 10.956 -8.528 -2.554 1.00 44.15 H new ATOM 0 HG1 THR A 15 9.823 -7.464 -0.145 1.00 63.35 H new ATOM 0 HG21 THR A 15 12.400 -7.867 -0.677 1.00 14.40 H new ATOM 0 HG22 THR A 15 12.609 -6.857 -2.127 1.00 14.40 H new ATOM 0 HG23 THR A 15 11.689 -6.236 -0.735 1.00 14.40 H new ATOM 215 N SER A 16 8.604 -8.670 -3.792 1.00 31.42 N ATOM 216 CA SER A 16 7.452 -9.517 -4.054 1.00 1.41 C ATOM 217 C SER A 16 6.792 -10.025 -2.780 1.00 3.44 C ATOM 218 O SER A 16 5.595 -10.302 -2.812 1.00 51.54 O ATOM 219 CB SER A 16 7.872 -10.691 -4.950 1.00 20.12 C ATOM 220 OG SER A 16 9.236 -11.040 -4.748 1.00 62.43 O ATOM 0 H SER A 16 9.491 -9.120 -4.018 1.00 31.42 H new ATOM 0 HA SER A 16 6.706 -8.909 -4.566 1.00 1.41 H new ATOM 0 HB2 SER A 16 7.240 -11.554 -4.741 1.00 20.12 H new ATOM 0 HB3 SER A 16 7.714 -10.426 -5.996 1.00 20.12 H new ATOM 0 HG SER A 16 9.471 -11.791 -5.332 1.00 62.43 H new ATOM 225 N GLU A 17 7.510 -10.118 -1.659 1.00 13.11 N ATOM 226 CA GLU A 17 6.877 -10.344 -0.370 1.00 12.20 C ATOM 227 C GLU A 17 6.031 -9.121 -0.056 1.00 13.44 C ATOM 228 O GLU A 17 4.817 -9.250 0.043 1.00 24.41 O ATOM 229 CB GLU A 17 7.929 -10.592 0.709 1.00 43.23 C ATOM 230 CG GLU A 17 8.485 -12.028 0.695 1.00 23.32 C ATOM 231 CD GLU A 17 9.837 -12.142 -0.021 1.00 2.34 C ATOM 232 OE1 GLU A 17 10.871 -11.701 0.531 1.00 42.25 O ATOM 233 OE2 GLU A 17 9.879 -12.732 -1.125 1.00 72.41 O ATOM 0 H GLU A 17 8.526 -10.040 -1.623 1.00 13.11 H new ATOM 0 HA GLU A 17 6.245 -11.232 -0.399 1.00 12.20 H new ATOM 0 HB2 GLU A 17 8.751 -9.889 0.574 1.00 43.23 H new ATOM 0 HB3 GLU A 17 7.493 -10.388 1.687 1.00 43.23 H new ATOM 0 HG2 GLU A 17 8.593 -12.380 1.721 1.00 23.32 H new ATOM 0 HG3 GLU A 17 7.765 -12.685 0.207 1.00 23.32 H new ATOM 238 N GLN A 18 6.643 -7.932 0.014 1.00 14.54 N ATOM 239 CA GLN A 18 5.910 -6.727 0.387 1.00 33.13 C ATOM 240 C GLN A 18 4.678 -6.510 -0.501 1.00 2.14 C ATOM 241 O GLN A 18 3.601 -6.259 0.022 1.00 64.24 O ATOM 242 CB GLN A 18 6.815 -5.484 0.391 1.00 35.34 C ATOM 243 CG GLN A 18 7.584 -5.293 1.720 1.00 73.22 C ATOM 244 CD GLN A 18 9.030 -5.767 1.701 1.00 43.51 C ATOM 245 OE1 GLN A 18 9.602 -6.009 0.645 1.00 34.43 O ATOM 246 NE2 GLN A 18 9.668 -5.859 2.847 1.00 42.32 N ATOM 0 H GLN A 18 7.633 -7.784 -0.181 1.00 14.54 H new ATOM 0 HA GLN A 18 5.557 -6.879 1.407 1.00 33.13 H new ATOM 0 HB2 GLN A 18 7.531 -5.561 -0.427 1.00 35.34 H new ATOM 0 HB3 GLN A 18 6.207 -4.600 0.200 1.00 35.34 H new ATOM 0 HG2 GLN A 18 7.568 -4.235 1.983 1.00 73.22 H new ATOM 0 HG3 GLN A 18 7.053 -5.826 2.509 1.00 73.22 H new ATOM 0 HE21 GLN A 18 9.181 -5.655 3.720 1.00 42.32 H new ATOM 0 HE22 GLN A 18 10.650 -6.134 2.863 1.00 42.32 H new ATOM 253 N LEU A 19 4.796 -6.602 -1.827 1.00 32.42 N ATOM 254 CA LEU A 19 3.655 -6.308 -2.695 1.00 40.52 C ATOM 255 C LEU A 19 2.602 -7.419 -2.729 1.00 73.05 C ATOM 256 O LEU A 19 1.480 -7.147 -3.164 1.00 44.53 O ATOM 257 CB LEU A 19 4.156 -6.010 -4.109 1.00 4.34 C ATOM 258 CG LEU A 19 4.964 -4.712 -4.216 1.00 73.24 C ATOM 259 CD1 LEU A 19 5.505 -4.596 -5.639 1.00 13.34 C ATOM 260 CD2 LEU A 19 4.166 -3.455 -3.858 1.00 23.44 C ATOM 0 H LEU A 19 5.650 -6.872 -2.315 1.00 32.42 H new ATOM 0 HA LEU A 19 3.155 -5.436 -2.274 1.00 40.52 H new ATOM 0 HB2 LEU A 19 4.774 -6.841 -4.449 1.00 4.34 H new ATOM 0 HB3 LEU A 19 3.301 -5.952 -4.783 1.00 4.34 H new ATOM 0 HG LEU A 19 5.771 -4.770 -3.485 1.00 73.24 H new ATOM 0 HD11 LEU A 19 6.084 -3.677 -5.735 1.00 13.34 H new ATOM 0 HD12 LEU A 19 6.144 -5.452 -5.856 1.00 13.34 H new ATOM 0 HD13 LEU A 19 4.674 -4.576 -6.344 1.00 13.34 H new ATOM 0 HD21 LEU A 19 4.805 -2.578 -3.957 1.00 23.44 H new ATOM 0 HD22 LEU A 19 3.314 -3.361 -4.531 1.00 23.44 H new ATOM 0 HD23 LEU A 19 3.810 -3.530 -2.830 1.00 23.44 H new ATOM 271 N LEU A 20 2.915 -8.640 -2.298 1.00 2.42 N ATOM 272 CA LEU A 20 1.898 -9.640 -1.959 1.00 60.11 C ATOM 273 C LEU A 20 1.181 -9.198 -0.684 1.00 33.53 C ATOM 274 O LEU A 20 -0.045 -9.137 -0.642 1.00 52.42 O ATOM 275 CB LEU A 20 2.550 -11.025 -1.775 1.00 43.32 C ATOM 276 CG LEU A 20 1.637 -12.091 -1.130 1.00 62.32 C ATOM 277 CD1 LEU A 20 0.470 -12.455 -2.058 1.00 11.11 C ATOM 278 CD2 LEU A 20 2.465 -13.341 -0.802 1.00 44.14 C ATOM 0 H LEU A 20 3.874 -8.965 -2.174 1.00 2.42 H new ATOM 0 HA LEU A 20 1.173 -9.722 -2.768 1.00 60.11 H new ATOM 0 HB2 LEU A 20 2.878 -11.389 -2.749 1.00 43.32 H new ATOM 0 HB3 LEU A 20 3.443 -10.912 -1.160 1.00 43.32 H new ATOM 0 HG LEU A 20 1.217 -11.681 -0.212 1.00 62.32 H new ATOM 0 HD11 LEU A 20 -0.156 -13.207 -1.578 1.00 11.11 H new ATOM 0 HD12 LEU A 20 -0.125 -11.564 -2.261 1.00 11.11 H new ATOM 0 HD13 LEU A 20 0.860 -12.852 -2.995 1.00 11.11 H new ATOM 0 HD21 LEU A 20 1.822 -14.094 -0.347 1.00 44.14 H new ATOM 0 HD22 LEU A 20 2.899 -13.741 -1.718 1.00 44.14 H new ATOM 0 HD23 LEU A 20 3.263 -13.077 -0.108 1.00 44.14 H new ATOM 289 N GLU A 21 1.957 -8.923 0.357 1.00 55.14 N ATOM 290 CA GLU A 21 1.496 -8.698 1.719 1.00 73.43 C ATOM 291 C GLU A 21 0.728 -7.380 1.867 1.00 13.20 C ATOM 292 O GLU A 21 -0.060 -7.222 2.797 1.00 35.53 O ATOM 293 CB GLU A 21 2.728 -8.693 2.628 1.00 15.33 C ATOM 294 CG GLU A 21 3.449 -10.050 2.714 1.00 4.43 C ATOM 295 CD GLU A 21 3.128 -10.794 4.003 1.00 52.41 C ATOM 296 OE1 GLU A 21 1.937 -10.901 4.370 1.00 51.33 O ATOM 297 OE2 GLU A 21 4.086 -11.232 4.678 1.00 40.11 O ATOM 0 H GLU A 21 2.970 -8.848 0.270 1.00 55.14 H new ATOM 0 HA GLU A 21 0.801 -9.492 1.994 1.00 73.43 H new ATOM 0 HB2 GLU A 21 3.431 -7.942 2.266 1.00 15.33 H new ATOM 0 HB3 GLU A 21 2.426 -8.390 3.630 1.00 15.33 H new ATOM 0 HG2 GLU A 21 3.163 -10.665 1.861 1.00 4.43 H new ATOM 0 HG3 GLU A 21 4.525 -9.892 2.647 1.00 4.43 H new ATOM 302 N LEU A 22 0.943 -6.420 0.970 1.00 44.31 N ATOM 303 CA LEU A 22 0.352 -5.092 1.055 1.00 15.10 C ATOM 304 C LEU A 22 -1.065 -5.080 0.510 1.00 61.45 C ATOM 305 O LEU A 22 -1.932 -4.480 1.124 1.00 60.25 O ATOM 306 CB LEU A 22 1.236 -4.085 0.308 1.00 14.22 C ATOM 307 CG LEU A 22 2.190 -3.256 1.188 1.00 34.23 C ATOM 308 CD1 LEU A 22 2.817 -3.970 2.382 1.00 3.30 C ATOM 309 CD2 LEU A 22 3.339 -2.729 0.318 1.00 4.34 C ATOM 0 H LEU A 22 1.541 -6.547 0.154 1.00 44.31 H new ATOM 0 HA LEU A 22 0.295 -4.804 2.105 1.00 15.10 H new ATOM 0 HB2 LEU A 22 1.829 -4.626 -0.429 1.00 14.22 H new ATOM 0 HB3 LEU A 22 0.591 -3.400 -0.242 1.00 14.22 H new ATOM 0 HG LEU A 22 1.554 -2.476 1.607 1.00 34.23 H new ATOM 0 HD11 LEU A 22 3.467 -3.279 2.919 1.00 3.30 H new ATOM 0 HD12 LEU A 22 2.030 -4.322 3.050 1.00 3.30 H new ATOM 0 HD13 LEU A 22 3.402 -4.820 2.031 1.00 3.30 H new ATOM 0 HD21 LEU A 22 4.020 -2.140 0.932 1.00 4.34 H new ATOM 0 HD22 LEU A 22 3.879 -3.569 -0.120 1.00 4.34 H new ATOM 0 HD23 LEU A 22 2.935 -2.103 -0.478 1.00 4.34 H new ATOM 320 N GLU A 23 -1.355 -5.739 -0.612 1.00 43.02 N ATOM 321 CA GLU A 23 -2.704 -5.718 -1.188 1.00 64.42 C ATOM 322 C GLU A 23 -3.750 -6.383 -0.296 1.00 33.50 C ATOM 323 O GLU A 23 -4.951 -6.138 -0.442 1.00 15.14 O ATOM 324 CB GLU A 23 -2.696 -6.357 -2.573 1.00 11.31 C ATOM 325 CG GLU A 23 -2.061 -7.756 -2.559 1.00 2.10 C ATOM 326 CD GLU A 23 -2.536 -8.703 -3.682 1.00 73.35 C ATOM 327 OE1 GLU A 23 -3.543 -8.396 -4.363 1.00 4.42 O ATOM 328 OE2 GLU A 23 -1.897 -9.756 -3.917 1.00 54.41 O ATOM 0 H GLU A 23 -0.679 -6.292 -1.139 1.00 43.02 H new ATOM 0 HA GLU A 23 -2.993 -4.670 -1.271 1.00 64.42 H new ATOM 0 HB2 GLU A 23 -3.718 -6.427 -2.946 1.00 11.31 H new ATOM 0 HB3 GLU A 23 -2.148 -5.717 -3.264 1.00 11.31 H new ATOM 0 HG2 GLU A 23 -0.979 -7.647 -2.630 1.00 2.10 H new ATOM 0 HG3 GLU A 23 -2.272 -8.224 -1.597 1.00 2.10 H new ATOM 333 N LYS A 24 -3.307 -7.210 0.647 1.00 11.24 N ATOM 334 CA LYS A 24 -4.133 -7.738 1.723 1.00 41.33 C ATOM 335 C LYS A 24 -4.832 -6.596 2.483 1.00 12.02 C ATOM 336 O LYS A 24 -5.998 -6.760 2.846 1.00 64.51 O ATOM 337 CB LYS A 24 -3.227 -8.553 2.664 1.00 54.12 C ATOM 338 CG LYS A 24 -3.255 -10.083 2.509 1.00 15.12 C ATOM 339 CD LYS A 24 -2.235 -10.663 1.512 1.00 24.13 C ATOM 340 CE LYS A 24 -2.710 -10.671 0.056 1.00 12.41 C ATOM 341 NZ LYS A 24 -3.657 -11.773 -0.214 1.00 60.44 N ATOM 0 H LYS A 24 -2.342 -7.538 0.683 1.00 11.24 H new ATOM 0 HA LYS A 24 -4.915 -8.379 1.316 1.00 41.33 H new ATOM 0 HB2 LYS A 24 -2.200 -8.217 2.521 1.00 54.12 H new ATOM 0 HB3 LYS A 24 -3.501 -8.312 3.691 1.00 54.12 H new ATOM 0 HG2 LYS A 24 -3.080 -10.534 3.486 1.00 15.12 H new ATOM 0 HG3 LYS A 24 -4.255 -10.381 2.195 1.00 15.12 H new ATOM 0 HD2 LYS A 24 -1.312 -10.086 1.578 1.00 24.13 H new ATOM 0 HD3 LYS A 24 -1.995 -11.684 1.809 1.00 24.13 H new ATOM 0 HE2 LYS A 24 -3.188 -9.719 -0.174 1.00 12.41 H new ATOM 0 HE3 LYS A 24 -1.849 -10.764 -0.605 1.00 12.41 H new ATOM 0 HZ1 LYS A 24 -3.952 -11.740 -1.211 1.00 60.44 H new ATOM 0 HZ2 LYS A 24 -3.194 -12.684 -0.020 1.00 60.44 H new ATOM 0 HZ3 LYS A 24 -4.492 -11.671 0.398 1.00 60.44 H new ATOM 351 N GLU A 25 -4.180 -5.442 2.674 1.00 74.20 N ATOM 352 CA GLU A 25 -4.684 -4.375 3.539 1.00 64.34 C ATOM 353 C GLU A 25 -6.039 -3.856 3.086 1.00 23.21 C ATOM 354 O GLU A 25 -6.900 -3.571 3.916 1.00 53.41 O ATOM 355 CB GLU A 25 -3.669 -3.221 3.656 1.00 4.24 C ATOM 356 CG GLU A 25 -3.513 -2.296 2.427 1.00 35.52 C ATOM 357 CD GLU A 25 -4.376 -1.013 2.366 1.00 24.32 C ATOM 358 OE1 GLU A 25 -5.352 -0.863 3.133 1.00 42.01 O ATOM 359 OE2 GLU A 25 -4.096 -0.127 1.522 1.00 51.24 O ATOM 0 H GLU A 25 -3.287 -5.225 2.231 1.00 74.20 H new ATOM 0 HA GLU A 25 -4.820 -4.814 4.528 1.00 64.34 H new ATOM 0 HB2 GLU A 25 -3.953 -2.605 4.509 1.00 4.24 H new ATOM 0 HB3 GLU A 25 -2.693 -3.650 3.883 1.00 4.24 H new ATOM 0 HG2 GLU A 25 -2.467 -1.997 2.365 1.00 35.52 H new ATOM 0 HG3 GLU A 25 -3.729 -2.886 1.536 1.00 35.52 H new ATOM 364 N PHE A 26 -6.212 -3.748 1.767 1.00 53.12 N ATOM 365 CA PHE A 26 -7.304 -3.005 1.163 1.00 42.24 C ATOM 366 C PHE A 26 -8.503 -3.911 0.878 1.00 2.01 C ATOM 367 O PHE A 26 -9.509 -3.456 0.324 1.00 54.45 O ATOM 368 CB PHE A 26 -6.785 -2.336 -0.122 1.00 40.15 C ATOM 369 CG PHE A 26 -7.534 -1.076 -0.504 1.00 21.24 C ATOM 370 CD1 PHE A 26 -7.422 0.058 0.321 1.00 72.54 C ATOM 371 CD2 PHE A 26 -8.330 -1.023 -1.666 1.00 11.40 C ATOM 372 CE1 PHE A 26 -8.109 1.239 0.001 1.00 63.55 C ATOM 373 CE2 PHE A 26 -9.014 0.163 -1.992 1.00 12.12 C ATOM 374 CZ PHE A 26 -8.904 1.289 -1.155 1.00 23.51 C ATOM 0 H PHE A 26 -5.588 -4.181 1.087 1.00 53.12 H new ATOM 0 HA PHE A 26 -7.653 -2.239 1.856 1.00 42.24 H new ATOM 0 HB2 PHE A 26 -5.730 -2.095 0.006 1.00 40.15 H new ATOM 0 HB3 PHE A 26 -6.851 -3.049 -0.943 1.00 40.15 H new ATOM 0 HD1 PHE A 26 -6.804 0.019 1.206 1.00 72.54 H new ATOM 0 HD2 PHE A 26 -8.415 -1.890 -2.304 1.00 11.40 H new ATOM 0 HE1 PHE A 26 -8.027 2.105 0.641 1.00 63.55 H new ATOM 0 HE2 PHE A 26 -9.622 0.209 -2.883 1.00 12.12 H new ATOM 0 HZ PHE A 26 -9.434 2.197 -1.403 1.00 23.51 H new ATOM 383 N HIS A 27 -8.380 -5.206 1.188 1.00 13.11 N ATOM 384 CA HIS A 27 -9.388 -6.207 0.912 1.00 33.43 C ATOM 385 C HIS A 27 -10.607 -5.914 1.790 1.00 40.05 C ATOM 386 O HIS A 27 -11.632 -5.445 1.292 1.00 23.33 O ATOM 387 CB HIS A 27 -8.778 -7.605 1.106 1.00 1.43 C ATOM 388 CG HIS A 27 -9.600 -8.709 0.496 1.00 74.44 C ATOM 389 ND1 HIS A 27 -9.659 -9.026 -0.845 1.00 1.14 N ATOM 390 CD2 HIS A 27 -10.419 -9.574 1.167 1.00 72.11 C ATOM 391 CE1 HIS A 27 -10.500 -10.064 -0.978 1.00 50.43 C ATOM 392 NE2 HIS A 27 -10.981 -10.438 0.222 1.00 72.22 N ATOM 0 H HIS A 27 -7.553 -5.585 1.649 1.00 13.11 H new ATOM 0 HA HIS A 27 -9.733 -6.177 -0.122 1.00 33.43 H new ATOM 0 HB2 HIS A 27 -7.780 -7.621 0.668 1.00 1.43 H new ATOM 0 HB3 HIS A 27 -8.661 -7.797 2.173 1.00 1.43 H new ATOM 0 HD2 HIS A 27 -10.599 -9.588 2.232 1.00 72.11 H new ATOM 0 HE1 HIS A 27 -10.755 -10.533 -1.917 1.00 50.43 H new ATOM 0 HE2 HIS A 27 -11.630 -11.203 0.406 1.00 72.22 H new ATOM 399 N CYS A 28 -10.495 -6.126 3.100 1.00 64.43 N ATOM 400 CA CYS A 28 -11.502 -5.750 4.068 1.00 2.01 C ATOM 401 C CYS A 28 -11.333 -4.265 4.376 1.00 52.22 C ATOM 402 O CYS A 28 -12.218 -3.461 4.060 1.00 44.32 O ATOM 403 CB CYS A 28 -11.378 -6.601 5.344 1.00 72.20 C ATOM 404 SG CYS A 28 -11.504 -8.370 4.951 1.00 43.23 S ATOM 0 H CYS A 28 -9.680 -6.575 3.519 1.00 64.43 H new ATOM 0 HA CYS A 28 -12.498 -5.930 3.662 1.00 2.01 H new ATOM 0 HB2 CYS A 28 -10.424 -6.399 5.831 1.00 72.20 H new ATOM 0 HB3 CYS A 28 -12.161 -6.324 6.050 1.00 72.20 H new ATOM 0 HG CYS A 28 -11.394 -9.066 6.043 1.00 43.23 H new ATOM 409 N LYS A 29 -10.208 -3.888 4.998 1.00 23.24 N ATOM 410 CA LYS A 29 -10.017 -2.533 5.515 1.00 23.53 C ATOM 411 C LYS A 29 -9.834 -1.553 4.356 1.00 74.40 C ATOM 412 O LYS A 29 -9.769 -1.959 3.192 1.00 64.34 O ATOM 413 CB LYS A 29 -8.827 -2.446 6.487 1.00 2.42 C ATOM 414 CG LYS A 29 -8.675 -3.594 7.500 1.00 11.11 C ATOM 415 CD LYS A 29 -9.896 -3.827 8.398 1.00 40.13 C ATOM 416 CE LYS A 29 -9.509 -4.836 9.486 1.00 31.13 C ATOM 417 NZ LYS A 29 -10.653 -5.226 10.334 1.00 61.31 N ATOM 0 H LYS A 29 -9.414 -4.509 5.154 1.00 23.24 H new ATOM 0 HA LYS A 29 -10.911 -2.265 6.078 1.00 23.53 H new ATOM 0 HB2 LYS A 29 -7.911 -2.388 5.899 1.00 2.42 H new ATOM 0 HB3 LYS A 29 -8.909 -1.511 7.042 1.00 2.42 H new ATOM 0 HG2 LYS A 29 -8.461 -4.514 6.956 1.00 11.11 H new ATOM 0 HG3 LYS A 29 -7.811 -3.390 8.132 1.00 11.11 H new ATOM 0 HD2 LYS A 29 -10.220 -2.889 8.848 1.00 40.13 H new ATOM 0 HD3 LYS A 29 -10.733 -4.205 7.810 1.00 40.13 H new ATOM 0 HE2 LYS A 29 -9.089 -5.726 9.018 1.00 31.13 H new ATOM 0 HE3 LYS A 29 -8.727 -4.407 10.113 1.00 31.13 H new ATOM 0 HZ1 LYS A 29 -10.336 -5.909 11.052 1.00 61.31 H new ATOM 0 HZ2 LYS A 29 -11.040 -4.383 10.805 1.00 61.31 H new ATOM 0 HZ3 LYS A 29 -11.390 -5.662 9.744 1.00 61.31 H new ATOM 427 N LYS A 30 -9.811 -0.251 4.656 1.00 72.51 N ATOM 428 CA LYS A 30 -9.523 0.794 3.671 1.00 73.31 C ATOM 429 C LYS A 30 -8.597 1.881 4.230 1.00 32.22 C ATOM 430 O LYS A 30 -7.962 2.569 3.427 1.00 62.24 O ATOM 431 CB LYS A 30 -10.845 1.412 3.167 1.00 41.33 C ATOM 432 CG LYS A 30 -11.826 0.422 2.516 1.00 34.24 C ATOM 433 CD LYS A 30 -11.367 -0.095 1.144 1.00 40.40 C ATOM 434 CE LYS A 30 -12.262 -1.233 0.635 1.00 72.12 C ATOM 435 NZ LYS A 30 -11.991 -2.532 1.293 1.00 43.42 N ATOM 0 H LYS A 30 -9.992 0.109 5.593 1.00 72.51 H new ATOM 0 HA LYS A 30 -8.996 0.330 2.837 1.00 73.31 H new ATOM 0 HB2 LYS A 30 -11.345 1.895 4.007 1.00 41.33 H new ATOM 0 HB3 LYS A 30 -10.610 2.193 2.444 1.00 41.33 H new ATOM 0 HG2 LYS A 30 -11.968 -0.427 3.185 1.00 34.24 H new ATOM 0 HG3 LYS A 30 -12.796 0.906 2.405 1.00 34.24 H new ATOM 0 HD2 LYS A 30 -11.377 0.724 0.425 1.00 40.40 H new ATOM 0 HD3 LYS A 30 -10.337 -0.446 1.214 1.00 40.40 H new ATOM 0 HE2 LYS A 30 -13.306 -0.964 0.795 1.00 72.12 H new ATOM 0 HE3 LYS A 30 -12.122 -1.342 -0.440 1.00 72.12 H new ATOM 0 HZ1 LYS A 30 -12.703 -3.228 0.993 1.00 43.42 H new ATOM 0 HZ2 LYS A 30 -11.044 -2.867 1.023 1.00 43.42 H new ATOM 0 HZ3 LYS A 30 -12.035 -2.414 2.325 1.00 43.42 H new ATOM 445 N TYR A 31 -8.512 2.059 5.555 1.00 61.53 N ATOM 446 CA TYR A 31 -7.615 3.004 6.214 1.00 34.42 C ATOM 447 C TYR A 31 -7.001 2.306 7.435 1.00 61.53 C ATOM 448 O TYR A 31 -7.659 1.484 8.075 1.00 73.42 O ATOM 449 CB TYR A 31 -8.358 4.293 6.637 1.00 42.14 C ATOM 450 CG TYR A 31 -8.967 5.177 5.551 1.00 75.40 C ATOM 451 CD1 TYR A 31 -10.080 4.730 4.812 1.00 12.44 C ATOM 452 CD2 TYR A 31 -8.500 6.494 5.352 1.00 32.43 C ATOM 453 CE1 TYR A 31 -10.686 5.555 3.852 1.00 61.23 C ATOM 454 CE2 TYR A 31 -9.128 7.341 4.416 1.00 13.44 C ATOM 455 CZ TYR A 31 -10.216 6.868 3.645 1.00 41.42 C ATOM 456 OH TYR A 31 -10.836 7.654 2.719 1.00 44.31 O ATOM 0 H TYR A 31 -9.085 1.531 6.213 1.00 61.53 H new ATOM 0 HA TYR A 31 -6.833 3.307 5.518 1.00 34.42 H new ATOM 0 HB2 TYR A 31 -9.160 4.005 7.317 1.00 42.14 H new ATOM 0 HB3 TYR A 31 -7.660 4.905 7.209 1.00 42.14 H new ATOM 0 HD1 TYR A 31 -10.472 3.739 4.987 1.00 12.44 H new ATOM 0 HD2 TYR A 31 -7.656 6.855 5.921 1.00 32.43 H new ATOM 0 HE1 TYR A 31 -11.516 5.183 3.269 1.00 61.23 H new ATOM 0 HE2 TYR A 31 -8.777 8.354 4.287 1.00 13.44 H new ATOM 0 HH TYR A 31 -10.400 8.531 2.690 1.00 44.31 H new ATOM 465 N LEU A 32 -5.760 2.662 7.788 1.00 2.33 N ATOM 466 CA LEU A 32 -5.130 2.236 9.040 1.00 0.24 C ATOM 467 C LEU A 32 -5.317 3.305 10.107 1.00 14.41 C ATOM 468 O LEU A 32 -5.732 4.431 9.817 1.00 22.03 O ATOM 469 CB LEU A 32 -3.627 1.948 8.860 1.00 61.00 C ATOM 470 CG LEU A 32 -3.268 0.863 7.835 1.00 15.24 C ATOM 471 CD1 LEU A 32 -1.761 0.599 7.920 1.00 34.21 C ATOM 472 CD2 LEU A 32 -4.048 -0.438 8.073 1.00 24.35 C ATOM 0 H LEU A 32 -5.164 3.255 7.211 1.00 2.33 H new ATOM 0 HA LEU A 32 -5.615 1.310 9.350 1.00 0.24 H new ATOM 0 HB2 LEU A 32 -3.132 2.874 8.567 1.00 61.00 H new ATOM 0 HB3 LEU A 32 -3.215 1.658 9.826 1.00 61.00 H new ATOM 0 HG LEU A 32 -3.542 1.217 6.841 1.00 15.24 H new ATOM 0 HD11 LEU A 32 -1.485 -0.170 7.199 1.00 34.21 H new ATOM 0 HD12 LEU A 32 -1.218 1.517 7.697 1.00 34.21 H new ATOM 0 HD13 LEU A 32 -1.507 0.262 8.925 1.00 34.21 H new ATOM 0 HD21 LEU A 32 -3.761 -1.176 7.324 1.00 24.35 H new ATOM 0 HD22 LEU A 32 -3.820 -0.822 9.067 1.00 24.35 H new ATOM 0 HD23 LEU A 32 -5.117 -0.240 7.997 1.00 24.35 H new ATOM 483 N SER A 33 -4.900 2.979 11.324 1.00 13.43 N ATOM 484 CA SER A 33 -4.758 3.880 12.447 1.00 14.34 C ATOM 485 C SER A 33 -3.294 3.898 12.871 1.00 24.24 C ATOM 486 O SER A 33 -2.455 3.205 12.287 1.00 1.32 O ATOM 487 CB SER A 33 -5.702 3.434 13.565 1.00 13.44 C ATOM 488 OG SER A 33 -6.026 4.529 14.402 1.00 51.32 O ATOM 0 H SER A 33 -4.638 2.022 11.561 1.00 13.43 H new ATOM 0 HA SER A 33 -5.035 4.901 12.184 1.00 14.34 H new ATOM 0 HB2 SER A 33 -6.612 3.014 13.136 1.00 13.44 H new ATOM 0 HB3 SER A 33 -5.233 2.645 14.153 1.00 13.44 H new ATOM 0 HG SER A 33 -6.632 4.230 15.112 1.00 51.32 H new ATOM 493 N LEU A 34 -3.004 4.704 13.886 1.00 72.04 N ATOM 494 CA LEU A 34 -1.671 4.989 14.393 1.00 71.04 C ATOM 495 C LEU A 34 -0.928 3.689 14.698 1.00 44.11 C ATOM 496 O LEU A 34 0.200 3.493 14.232 1.00 2.12 O ATOM 497 CB LEU A 34 -1.808 5.895 15.634 1.00 2.25 C ATOM 498 CG LEU A 34 -0.782 7.030 15.673 1.00 75.02 C ATOM 499 CD1 LEU A 34 -1.200 8.080 16.713 1.00 23.45 C ATOM 500 CD2 LEU A 34 0.640 6.538 15.954 1.00 72.33 C ATOM 0 H LEU A 34 -3.730 5.200 14.402 1.00 72.04 H new ATOM 0 HA LEU A 34 -1.078 5.514 13.644 1.00 71.04 H new ATOM 0 HB2 LEU A 34 -2.811 6.321 15.655 1.00 2.25 H new ATOM 0 HB3 LEU A 34 -1.701 5.287 16.532 1.00 2.25 H new ATOM 0 HG LEU A 34 -0.766 7.481 14.681 1.00 75.02 H new ATOM 0 HD11 LEU A 34 -0.464 8.884 16.734 1.00 23.45 H new ATOM 0 HD12 LEU A 34 -2.175 8.487 16.447 1.00 23.45 H new ATOM 0 HD13 LEU A 34 -1.257 7.615 17.697 1.00 23.45 H new ATOM 0 HD21 LEU A 34 1.323 7.388 15.970 1.00 72.33 H new ATOM 0 HD22 LEU A 34 0.666 6.034 16.920 1.00 72.33 H new ATOM 0 HD23 LEU A 34 0.945 5.842 15.173 1.00 72.33 H new ATOM 511 N THR A 35 -1.605 2.804 15.430 1.00 22.41 N ATOM 512 CA THR A 35 -1.120 1.494 15.827 1.00 12.35 C ATOM 513 C THR A 35 -1.004 0.588 14.600 1.00 62.13 C ATOM 514 O THR A 35 0.045 -0.003 14.374 1.00 2.55 O ATOM 515 CB THR A 35 -2.076 0.911 16.885 1.00 21.45 C ATOM 516 OG1 THR A 35 -2.274 1.851 17.927 1.00 2.21 O ATOM 517 CG2 THR A 35 -1.567 -0.396 17.491 1.00 41.31 C ATOM 0 H THR A 35 -2.546 2.995 15.774 1.00 22.41 H new ATOM 0 HA THR A 35 -0.126 1.572 16.267 1.00 12.35 H new ATOM 0 HB THR A 35 -3.014 0.696 16.372 1.00 21.45 H new ATOM 0 HG1 THR A 35 -2.884 1.475 18.595 1.00 2.21 H new ATOM 0 HG21 THR A 35 -2.283 -0.758 18.229 1.00 41.31 H new ATOM 0 HG22 THR A 35 -1.450 -1.141 16.704 1.00 41.31 H new ATOM 0 HG23 THR A 35 -0.605 -0.223 17.973 1.00 41.31 H new ATOM 525 N GLU A 36 -2.054 0.454 13.785 1.00 43.42 N ATOM 526 CA GLU A 36 -2.052 -0.518 12.691 1.00 20.41 C ATOM 527 C GLU A 36 -0.955 -0.208 11.667 1.00 71.43 C ATOM 528 O GLU A 36 -0.345 -1.122 11.119 1.00 3.34 O ATOM 529 CB GLU A 36 -3.429 -0.583 12.026 1.00 21.43 C ATOM 530 CG GLU A 36 -4.487 -1.095 13.005 1.00 74.51 C ATOM 531 CD GLU A 36 -5.859 -1.210 12.351 1.00 60.51 C ATOM 532 OE1 GLU A 36 -6.082 -2.103 11.507 1.00 1.31 O ATOM 533 OE2 GLU A 36 -6.781 -0.461 12.757 1.00 74.32 O ATOM 0 H GLU A 36 -2.910 1.003 13.862 1.00 43.42 H new ATOM 0 HA GLU A 36 -1.832 -1.498 13.114 1.00 20.41 H new ATOM 0 HB2 GLU A 36 -3.710 0.407 11.666 1.00 21.43 H new ATOM 0 HB3 GLU A 36 -3.386 -1.238 11.156 1.00 21.43 H new ATOM 0 HG2 GLU A 36 -4.185 -2.070 13.389 1.00 74.51 H new ATOM 0 HG3 GLU A 36 -4.548 -0.421 13.859 1.00 74.51 H new ATOM 538 N ARG A 37 -0.659 1.074 11.430 1.00 35.05 N ATOM 539 CA ARG A 37 0.435 1.495 10.561 1.00 3.44 C ATOM 540 C ARG A 37 1.800 1.150 11.163 1.00 14.11 C ATOM 541 O ARG A 37 2.711 0.838 10.399 1.00 3.55 O ATOM 542 CB ARG A 37 0.248 2.987 10.237 1.00 32.34 C ATOM 543 CG ARG A 37 1.369 3.578 9.364 1.00 11.31 C ATOM 544 CD ARG A 37 0.918 4.849 8.628 1.00 24.05 C ATOM 545 NE ARG A 37 0.528 5.949 9.532 1.00 64.40 N ATOM 546 CZ ARG A 37 -0.145 7.050 9.163 1.00 13.23 C ATOM 547 NH1 ARG A 37 -0.524 7.245 7.904 1.00 22.34 N ATOM 548 NH2 ARG A 37 -0.456 7.984 10.045 1.00 75.20 N ATOM 0 H ARG A 37 -1.178 1.851 11.840 1.00 35.05 H new ATOM 0 HA ARG A 37 0.411 0.944 9.621 1.00 3.44 H new ATOM 0 HB2 ARG A 37 -0.706 3.122 9.727 1.00 32.34 H new ATOM 0 HB3 ARG A 37 0.193 3.548 11.170 1.00 32.34 H new ATOM 0 HG2 ARG A 37 2.232 3.808 9.989 1.00 11.31 H new ATOM 0 HG3 ARG A 37 1.692 2.833 8.636 1.00 11.31 H new ATOM 0 HD2 ARG A 37 1.726 5.191 7.982 1.00 24.05 H new ATOM 0 HD3 ARG A 37 0.075 4.605 7.982 1.00 24.05 H new ATOM 0 HE ARG A 37 0.791 5.866 10.514 1.00 64.40 H new ATOM 0 HH11 ARG A 37 -0.304 6.549 7.192 1.00 22.34 H new ATOM 0 HH12 ARG A 37 -1.035 8.091 7.650 1.00 22.34 H new ATOM 0 HH21 ARG A 37 -0.184 7.874 11.022 1.00 75.20 H new ATOM 0 HH22 ARG A 37 -0.968 8.815 9.749 1.00 75.20 H new ATOM 559 N SER A 38 1.943 1.161 12.492 1.00 71.34 N ATOM 560 CA SER A 38 3.104 0.593 13.167 1.00 15.35 C ATOM 561 C SER A 38 3.167 -0.919 12.905 1.00 3.22 C ATOM 562 O SER A 38 4.242 -1.403 12.532 1.00 72.22 O ATOM 563 CB SER A 38 3.050 0.986 14.659 1.00 31.45 C ATOM 564 OG SER A 38 3.882 0.220 15.497 1.00 21.15 O ATOM 0 H SER A 38 1.254 1.565 13.126 1.00 71.34 H new ATOM 0 HA SER A 38 4.038 0.995 12.774 1.00 15.35 H new ATOM 0 HB2 SER A 38 3.327 2.036 14.755 1.00 31.45 H new ATOM 0 HB3 SER A 38 2.022 0.895 15.008 1.00 31.45 H new ATOM 0 HG SER A 38 3.791 0.532 16.422 1.00 21.15 H new ATOM 569 N GLN A 39 2.056 -1.653 13.048 1.00 35.22 N ATOM 570 CA GLN A 39 2.059 -3.110 12.939 1.00 64.21 C ATOM 571 C GLN A 39 2.450 -3.545 11.527 1.00 73.13 C ATOM 572 O GLN A 39 3.479 -4.198 11.377 1.00 51.32 O ATOM 573 CB GLN A 39 0.736 -3.756 13.388 1.00 32.21 C ATOM 574 CG GLN A 39 0.250 -3.253 14.760 1.00 54.00 C ATOM 575 CD GLN A 39 -0.533 -4.254 15.609 1.00 42.33 C ATOM 576 OE1 GLN A 39 -0.546 -4.144 16.835 1.00 11.13 O ATOM 577 NE2 GLN A 39 -1.225 -5.220 15.036 1.00 14.14 N ATOM 0 H GLN A 39 1.138 -1.253 13.241 1.00 35.22 H new ATOM 0 HA GLN A 39 2.815 -3.475 13.634 1.00 64.21 H new ATOM 0 HB2 GLN A 39 -0.032 -3.553 12.641 1.00 32.21 H new ATOM 0 HB3 GLN A 39 0.863 -4.838 13.429 1.00 32.21 H new ATOM 0 HG2 GLN A 39 1.118 -2.925 15.331 1.00 54.00 H new ATOM 0 HG3 GLN A 39 -0.377 -2.376 14.600 1.00 54.00 H new ATOM 0 HE21 GLN A 39 -1.220 -5.318 14.021 1.00 14.14 H new ATOM 0 HE22 GLN A 39 -1.765 -5.869 15.608 1.00 14.14 H new ATOM 584 N ILE A 40 1.694 -3.145 10.495 1.00 75.21 N ATOM 585 CA ILE A 40 1.981 -3.497 9.099 1.00 24.25 C ATOM 586 C ILE A 40 3.413 -3.091 8.710 1.00 71.22 C ATOM 587 O ILE A 40 4.041 -3.784 7.911 1.00 11.22 O ATOM 588 CB ILE A 40 0.881 -2.915 8.166 1.00 44.53 C ATOM 589 CG1 ILE A 40 -0.424 -3.745 8.266 1.00 33.22 C ATOM 590 CG2 ILE A 40 1.276 -2.851 6.677 1.00 53.40 C ATOM 591 CD1 ILE A 40 -1.692 -2.901 8.218 1.00 1.34 C ATOM 0 H ILE A 40 0.862 -2.565 10.607 1.00 75.21 H new ATOM 0 HA ILE A 40 1.946 -4.580 8.978 1.00 24.25 H new ATOM 0 HB ILE A 40 0.738 -1.894 8.520 1.00 44.53 H new ATOM 0 HG12 ILE A 40 -0.448 -4.468 7.450 1.00 33.22 H new ATOM 0 HG13 ILE A 40 -0.412 -4.314 9.196 1.00 33.22 H new ATOM 0 HG21 ILE A 40 0.451 -2.433 6.099 1.00 53.40 H new ATOM 0 HG22 ILE A 40 2.157 -2.220 6.561 1.00 53.40 H new ATOM 0 HG23 ILE A 40 1.499 -3.855 6.316 1.00 53.40 H new ATOM 0 HD11 ILE A 40 -2.564 -3.550 8.293 1.00 1.34 H new ATOM 0 HD12 ILE A 40 -1.692 -2.196 9.049 1.00 1.34 H new ATOM 0 HD13 ILE A 40 -1.728 -2.352 7.277 1.00 1.34 H new ATOM 602 N ALA A 41 3.953 -1.996 9.263 1.00 31.15 N ATOM 603 CA ALA A 41 5.330 -1.620 8.996 1.00 3.35 C ATOM 604 C ALA A 41 6.301 -2.669 9.545 1.00 73.44 C ATOM 605 O ALA A 41 7.097 -3.188 8.769 1.00 53.30 O ATOM 606 CB ALA A 41 5.636 -0.211 9.507 1.00 0.52 C ATOM 0 H ALA A 41 3.454 -1.366 9.891 1.00 31.15 H new ATOM 0 HA ALA A 41 5.471 -1.592 7.915 1.00 3.35 H new ATOM 0 HB1 ALA A 41 6.675 0.037 9.290 1.00 0.52 H new ATOM 0 HB2 ALA A 41 4.981 0.506 9.012 1.00 0.52 H new ATOM 0 HB3 ALA A 41 5.470 -0.170 10.584 1.00 0.52 H new ATOM 612 N HIS A 42 6.283 -2.980 10.844 1.00 4.21 N ATOM 613 CA HIS A 42 7.224 -3.959 11.402 1.00 34.03 C ATOM 614 C HIS A 42 6.985 -5.358 10.817 1.00 13.23 C ATOM 615 O HIS A 42 7.949 -6.026 10.437 1.00 15.13 O ATOM 616 CB HIS A 42 7.165 -3.974 12.936 1.00 75.10 C ATOM 617 CG HIS A 42 8.085 -2.980 13.612 1.00 21.22 C ATOM 618 ND1 HIS A 42 8.687 -3.167 14.838 1.00 42.24 N ATOM 619 CD2 HIS A 42 8.415 -1.720 13.183 1.00 35.24 C ATOM 620 CE1 HIS A 42 9.357 -2.046 15.145 1.00 75.41 C ATOM 621 NE2 HIS A 42 9.225 -1.132 14.168 1.00 63.44 N ATOM 0 H HIS A 42 5.637 -2.575 11.522 1.00 4.21 H new ATOM 0 HA HIS A 42 8.230 -3.653 11.115 1.00 34.03 H new ATOM 0 HB2 HIS A 42 6.141 -3.772 13.249 1.00 75.10 H new ATOM 0 HB3 HIS A 42 7.414 -4.976 13.286 1.00 75.10 H new ATOM 0 HD2 HIS A 42 8.107 -1.262 12.255 1.00 35.24 H new ATOM 0 HE1 HIS A 42 9.924 -1.898 16.052 1.00 75.41 H new ATOM 0 HE2 HIS A 42 9.632 -0.197 14.146 1.00 63.44 H new ATOM 628 N ALA A 43 5.719 -5.767 10.666 1.00 63.43 N ATOM 629 CA ALA A 43 5.310 -7.062 10.125 1.00 74.44 C ATOM 630 C ALA A 43 5.985 -7.358 8.789 1.00 43.11 C ATOM 631 O ALA A 43 6.358 -8.498 8.497 1.00 3.22 O ATOM 632 CB ALA A 43 3.789 -7.067 9.924 1.00 22.45 C ATOM 0 H ALA A 43 4.926 -5.182 10.928 1.00 63.43 H new ATOM 0 HA ALA A 43 5.611 -7.831 10.836 1.00 74.44 H new ATOM 0 HB1 ALA A 43 3.478 -8.031 9.521 1.00 22.45 H new ATOM 0 HB2 ALA A 43 3.295 -6.898 10.881 1.00 22.45 H new ATOM 0 HB3 ALA A 43 3.511 -6.276 9.228 1.00 22.45 H new ATOM 638 N LEU A 44 6.158 -6.315 7.980 1.00 15.11 N ATOM 639 CA LEU A 44 6.621 -6.396 6.608 1.00 54.12 C ATOM 640 C LEU A 44 7.969 -5.705 6.441 1.00 73.41 C ATOM 641 O LEU A 44 8.380 -5.475 5.301 1.00 24.44 O ATOM 642 CB LEU A 44 5.524 -5.853 5.683 1.00 23.11 C ATOM 643 CG LEU A 44 4.170 -6.567 5.875 1.00 14.25 C ATOM 644 CD1 LEU A 44 3.144 -5.974 4.924 1.00 23.23 C ATOM 645 CD2 LEU A 44 4.269 -8.077 5.643 1.00 32.34 C ATOM 0 H LEU A 44 5.971 -5.358 8.279 1.00 15.11 H new ATOM 0 HA LEU A 44 6.801 -7.434 6.327 1.00 54.12 H new ATOM 0 HB2 LEU A 44 5.396 -4.786 5.867 1.00 23.11 H new ATOM 0 HB3 LEU A 44 5.843 -5.962 4.646 1.00 23.11 H new ATOM 0 HG LEU A 44 3.864 -6.414 6.910 1.00 14.25 H new ATOM 0 HD11 LEU A 44 2.187 -6.479 5.060 1.00 23.23 H new ATOM 0 HD12 LEU A 44 3.026 -4.911 5.133 1.00 23.23 H new ATOM 0 HD13 LEU A 44 3.481 -6.107 3.896 1.00 23.23 H new ATOM 0 HD21 LEU A 44 3.290 -8.533 5.790 1.00 32.34 H new ATOM 0 HD22 LEU A 44 4.608 -8.267 4.625 1.00 32.34 H new ATOM 0 HD23 LEU A 44 4.979 -8.508 6.349 1.00 32.34 H new ATOM 656 N LYS A 45 8.684 -5.427 7.540 1.00 2.14 N ATOM 657 CA LYS A 45 10.007 -4.808 7.577 1.00 33.41 C ATOM 658 C LYS A 45 10.063 -3.519 6.755 1.00 60.40 C ATOM 659 O LYS A 45 11.058 -3.242 6.084 1.00 33.35 O ATOM 660 CB LYS A 45 11.057 -5.869 7.206 1.00 34.01 C ATOM 661 CG LYS A 45 12.490 -5.428 7.527 1.00 55.44 C ATOM 662 CD LYS A 45 13.324 -6.620 8.005 1.00 21.02 C ATOM 663 CE LYS A 45 14.790 -6.224 8.189 1.00 31.33 C ATOM 664 NZ LYS A 45 15.546 -7.285 8.878 1.00 12.31 N ATOM 0 H LYS A 45 8.333 -5.641 8.473 1.00 2.14 H new ATOM 0 HA LYS A 45 10.241 -4.468 8.586 1.00 33.41 H new ATOM 0 HB2 LYS A 45 10.838 -6.793 7.742 1.00 34.01 H new ATOM 0 HB3 LYS A 45 10.981 -6.092 6.142 1.00 34.01 H new ATOM 0 HG2 LYS A 45 12.948 -4.988 6.641 1.00 55.44 H new ATOM 0 HG3 LYS A 45 12.475 -4.655 8.296 1.00 55.44 H new ATOM 0 HD2 LYS A 45 12.924 -6.994 8.947 1.00 21.02 H new ATOM 0 HD3 LYS A 45 13.251 -7.433 7.282 1.00 21.02 H new ATOM 0 HE2 LYS A 45 15.241 -6.026 7.217 1.00 31.33 H new ATOM 0 HE3 LYS A 45 14.850 -5.299 8.763 1.00 31.33 H new ATOM 0 HZ1 LYS A 45 16.537 -6.989 8.989 1.00 12.31 H new ATOM 0 HZ2 LYS A 45 15.129 -7.456 9.815 1.00 12.31 H new ATOM 0 HZ3 LYS A 45 15.507 -8.160 8.317 1.00 12.31 H new ATOM 674 N LEU A 46 9.002 -2.725 6.812 1.00 53.34 N ATOM 675 CA LEU A 46 8.843 -1.426 6.184 1.00 12.45 C ATOM 676 C LEU A 46 8.876 -0.327 7.250 1.00 34.22 C ATOM 677 O LEU A 46 9.025 -0.598 8.442 1.00 20.03 O ATOM 678 CB LEU A 46 7.507 -1.421 5.417 1.00 4.52 C ATOM 679 CG LEU A 46 7.574 -2.212 4.100 1.00 2.25 C ATOM 680 CD1 LEU A 46 6.164 -2.621 3.642 1.00 63.14 C ATOM 681 CD2 LEU A 46 8.302 -1.420 3.004 1.00 63.14 C ATOM 0 H LEU A 46 8.171 -2.995 7.338 1.00 53.34 H new ATOM 0 HA LEU A 46 9.658 -1.233 5.486 1.00 12.45 H new ATOM 0 HB2 LEU A 46 6.728 -1.844 6.051 1.00 4.52 H new ATOM 0 HB3 LEU A 46 7.220 -0.392 5.203 1.00 4.52 H new ATOM 0 HG LEU A 46 8.151 -3.118 4.284 1.00 2.25 H new ATOM 0 HD11 LEU A 46 6.232 -3.180 2.709 1.00 63.14 H new ATOM 0 HD12 LEU A 46 5.700 -3.246 4.406 1.00 63.14 H new ATOM 0 HD13 LEU A 46 5.559 -1.728 3.487 1.00 63.14 H new ATOM 0 HD21 LEU A 46 8.331 -2.009 2.087 1.00 63.14 H new ATOM 0 HD22 LEU A 46 7.773 -0.485 2.818 1.00 63.14 H new ATOM 0 HD23 LEU A 46 9.320 -1.202 3.327 1.00 63.14 H new ATOM 692 N SER A 47 8.710 0.921 6.820 1.00 51.31 N ATOM 693 CA SER A 47 8.669 2.096 7.689 1.00 52.53 C ATOM 694 C SER A 47 7.323 2.797 7.531 1.00 23.13 C ATOM 695 O SER A 47 6.674 2.656 6.495 1.00 20.23 O ATOM 696 CB SER A 47 9.814 3.051 7.339 1.00 75.43 C ATOM 697 OG SER A 47 11.036 2.357 7.203 1.00 42.23 O ATOM 0 H SER A 47 8.597 1.150 5.832 1.00 51.31 H new ATOM 0 HA SER A 47 8.788 1.783 8.726 1.00 52.53 H new ATOM 0 HB2 SER A 47 9.584 3.573 6.410 1.00 75.43 H new ATOM 0 HB3 SER A 47 9.908 3.810 8.116 1.00 75.43 H new ATOM 0 HG SER A 47 11.749 2.991 6.978 1.00 42.23 H new ATOM 702 N GLU A 48 6.912 3.602 8.509 1.00 21.32 N ATOM 703 CA GLU A 48 5.595 4.226 8.542 1.00 14.51 C ATOM 704 C GLU A 48 5.355 5.156 7.351 1.00 24.02 C ATOM 705 O GLU A 48 4.205 5.356 6.969 1.00 35.12 O ATOM 706 CB GLU A 48 5.430 5.073 9.803 1.00 61.40 C ATOM 707 CG GLU A 48 5.423 4.303 11.120 1.00 3.34 C ATOM 708 CD GLU A 48 5.042 5.279 12.230 1.00 4.22 C ATOM 709 OE1 GLU A 48 5.909 6.064 12.682 1.00 24.05 O ATOM 710 OE2 GLU A 48 3.837 5.349 12.567 1.00 3.54 O ATOM 0 H GLU A 48 7.495 3.841 9.311 1.00 21.32 H new ATOM 0 HA GLU A 48 4.880 3.404 8.515 1.00 14.51 H new ATOM 0 HB2 GLU A 48 6.237 5.805 9.835 1.00 61.40 H new ATOM 0 HB3 GLU A 48 4.497 5.631 9.724 1.00 61.40 H new ATOM 0 HG2 GLU A 48 4.712 3.478 11.076 1.00 3.34 H new ATOM 0 HG3 GLU A 48 6.404 3.869 11.314 1.00 3.34 H new ATOM 715 N VAL A 49 6.416 5.734 6.784 1.00 3.24 N ATOM 716 CA VAL A 49 6.385 6.537 5.567 1.00 22.01 C ATOM 717 C VAL A 49 6.068 5.625 4.397 1.00 33.13 C ATOM 718 O VAL A 49 5.158 5.936 3.640 1.00 43.53 O ATOM 719 CB VAL A 49 7.735 7.255 5.368 1.00 13.11 C ATOM 720 CG1 VAL A 49 7.951 7.806 3.953 1.00 72.23 C ATOM 721 CG2 VAL A 49 7.798 8.458 6.308 1.00 1.44 C ATOM 0 H VAL A 49 7.354 5.651 7.177 1.00 3.24 H new ATOM 0 HA VAL A 49 5.615 7.305 5.641 1.00 22.01 H new ATOM 0 HB VAL A 49 8.500 6.504 5.565 1.00 13.11 H new ATOM 0 HG11 VAL A 49 8.923 8.295 3.898 1.00 72.23 H new ATOM 0 HG12 VAL A 49 7.915 6.987 3.234 1.00 72.23 H new ATOM 0 HG13 VAL A 49 7.168 8.527 3.720 1.00 72.23 H new ATOM 0 HG21 VAL A 49 8.749 8.974 6.176 1.00 1.44 H new ATOM 0 HG22 VAL A 49 6.980 9.141 6.080 1.00 1.44 H new ATOM 0 HG23 VAL A 49 7.710 8.118 7.340 1.00 1.44 H new ATOM 731 N GLN A 50 6.767 4.499 4.248 1.00 73.31 N ATOM 732 CA GLN A 50 6.529 3.589 3.143 1.00 22.32 C ATOM 733 C GLN A 50 5.073 3.119 3.189 1.00 0.15 C ATOM 734 O GLN A 50 4.369 3.188 2.177 1.00 14.35 O ATOM 735 CB GLN A 50 7.529 2.418 3.168 1.00 15.15 C ATOM 736 CG GLN A 50 8.977 2.826 3.483 1.00 4.35 C ATOM 737 CD GLN A 50 10.019 2.028 2.716 1.00 64.43 C ATOM 738 OE1 GLN A 50 10.665 1.130 3.252 1.00 0.11 O ATOM 739 NE2 GLN A 50 10.234 2.373 1.463 1.00 23.35 N ATOM 0 H GLN A 50 7.505 4.200 4.886 1.00 73.31 H new ATOM 0 HA GLN A 50 6.691 4.105 2.197 1.00 22.32 H new ATOM 0 HB2 GLN A 50 7.200 1.691 3.910 1.00 15.15 H new ATOM 0 HB3 GLN A 50 7.508 1.917 2.200 1.00 15.15 H new ATOM 0 HG2 GLN A 50 9.104 3.885 3.256 1.00 4.35 H new ATOM 0 HG3 GLN A 50 9.154 2.705 4.552 1.00 4.35 H new ATOM 0 HE21 GLN A 50 9.686 3.121 1.039 1.00 23.35 H new ATOM 0 HE22 GLN A 50 10.949 1.892 0.917 1.00 23.35 H new ATOM 746 N VAL A 51 4.589 2.741 4.383 1.00 31.35 N ATOM 747 CA VAL A 51 3.246 2.184 4.503 1.00 20.12 C ATOM 748 C VAL A 51 2.219 3.296 4.301 1.00 14.42 C ATOM 749 O VAL A 51 1.164 3.085 3.708 1.00 15.15 O ATOM 750 CB VAL A 51 3.066 1.390 5.816 1.00 12.33 C ATOM 751 CG1 VAL A 51 1.754 0.593 5.812 1.00 61.03 C ATOM 752 CG2 VAL A 51 4.166 0.343 6.029 1.00 64.32 C ATOM 0 H VAL A 51 5.103 2.812 5.261 1.00 31.35 H new ATOM 0 HA VAL A 51 3.083 1.447 3.717 1.00 20.12 H new ATOM 0 HB VAL A 51 3.089 2.146 6.601 1.00 12.33 H new ATOM 0 HG11 VAL A 51 1.658 0.046 6.750 1.00 61.03 H new ATOM 0 HG12 VAL A 51 0.913 1.278 5.704 1.00 61.03 H new ATOM 0 HG13 VAL A 51 1.758 -0.111 4.980 1.00 61.03 H new ATOM 0 HG21 VAL A 51 3.989 -0.185 6.966 1.00 64.32 H new ATOM 0 HG22 VAL A 51 4.155 -0.369 5.204 1.00 64.32 H new ATOM 0 HG23 VAL A 51 5.136 0.838 6.068 1.00 64.32 H new ATOM 762 N LYS A 52 2.515 4.519 4.735 1.00 34.31 N ATOM 763 CA LYS A 52 1.708 5.683 4.409 1.00 31.05 C ATOM 764 C LYS A 52 1.634 5.880 2.899 1.00 61.21 C ATOM 765 O LYS A 52 0.535 5.907 2.363 1.00 53.44 O ATOM 766 CB LYS A 52 2.298 6.870 5.165 1.00 43.33 C ATOM 767 CG LYS A 52 1.719 8.238 4.811 1.00 35.11 C ATOM 768 CD LYS A 52 2.718 9.140 4.063 1.00 73.42 C ATOM 769 CE LYS A 52 2.395 10.564 4.496 1.00 43.42 C ATOM 770 NZ LYS A 52 3.163 11.608 3.787 1.00 15.11 N ATOM 0 H LYS A 52 3.322 4.727 5.323 1.00 34.31 H new ATOM 0 HA LYS A 52 0.672 5.560 4.723 1.00 31.05 H new ATOM 0 HB2 LYS A 52 2.158 6.702 6.233 1.00 43.33 H new ATOM 0 HB3 LYS A 52 3.373 6.894 4.985 1.00 43.33 H new ATOM 0 HG2 LYS A 52 0.830 8.102 4.195 1.00 35.11 H new ATOM 0 HG3 LYS A 52 1.400 8.739 5.725 1.00 35.11 H new ATOM 0 HD2 LYS A 52 3.746 8.878 4.315 1.00 73.42 H new ATOM 0 HD3 LYS A 52 2.615 9.027 2.984 1.00 73.42 H new ATOM 0 HE2 LYS A 52 1.331 10.745 4.341 1.00 43.42 H new ATOM 0 HE3 LYS A 52 2.582 10.656 5.566 1.00 43.42 H new ATOM 0 HZ1 LYS A 52 2.883 12.545 4.141 1.00 15.11 H new ATOM 0 HZ2 LYS A 52 4.180 11.464 3.953 1.00 15.11 H new ATOM 0 HZ3 LYS A 52 2.968 11.550 2.767 1.00 15.11 H new ATOM 780 N ILE A 53 2.765 6.028 2.219 1.00 40.43 N ATOM 781 CA ILE A 53 2.848 6.373 0.808 1.00 22.34 C ATOM 782 C ILE A 53 2.131 5.309 -0.033 1.00 3.52 C ATOM 783 O ILE A 53 1.305 5.656 -0.875 1.00 71.15 O ATOM 784 CB ILE A 53 4.332 6.620 0.435 1.00 15.41 C ATOM 785 CG1 ILE A 53 4.807 7.929 1.121 1.00 53.12 C ATOM 786 CG2 ILE A 53 4.520 6.722 -1.086 1.00 40.54 C ATOM 787 CD1 ILE A 53 6.263 8.310 0.847 1.00 41.52 C ATOM 0 H ILE A 53 3.681 5.906 2.652 1.00 40.43 H new ATOM 0 HA ILE A 53 2.325 7.304 0.590 1.00 22.34 H new ATOM 0 HB ILE A 53 4.928 5.775 0.781 1.00 15.41 H new ATOM 0 HG12 ILE A 53 4.165 8.747 0.793 1.00 53.12 H new ATOM 0 HG13 ILE A 53 4.670 7.828 2.198 1.00 53.12 H new ATOM 0 HG21 ILE A 53 5.572 6.895 -1.312 1.00 40.54 H new ATOM 0 HG22 ILE A 53 4.196 5.793 -1.556 1.00 40.54 H new ATOM 0 HG23 ILE A 53 3.925 7.550 -1.471 1.00 40.54 H new ATOM 0 HD11 ILE A 53 6.501 9.237 1.368 1.00 41.52 H new ATOM 0 HD12 ILE A 53 6.920 7.516 1.201 1.00 41.52 H new ATOM 0 HD13 ILE A 53 6.407 8.449 -0.224 1.00 41.52 H new ATOM 798 N TRP A 54 2.390 4.018 0.188 1.00 15.22 N ATOM 799 CA TRP A 54 1.742 2.965 -0.594 1.00 4.54 C ATOM 800 C TRP A 54 0.214 3.037 -0.446 1.00 43.55 C ATOM 801 O TRP A 54 -0.502 2.986 -1.450 1.00 72.01 O ATOM 802 CB TRP A 54 2.289 1.585 -0.199 1.00 40.43 C ATOM 803 CG TRP A 54 1.919 0.459 -1.119 1.00 53.53 C ATOM 804 CD1 TRP A 54 2.660 -0.020 -2.141 1.00 15.10 C ATOM 805 CD2 TRP A 54 0.708 -0.345 -1.113 1.00 32.42 C ATOM 806 NE1 TRP A 54 1.984 -1.055 -2.763 1.00 73.43 N ATOM 807 CE2 TRP A 54 0.770 -1.314 -2.163 1.00 4.20 C ATOM 808 CE3 TRP A 54 -0.440 -0.346 -0.303 1.00 42.44 C ATOM 809 CZ2 TRP A 54 -0.269 -2.241 -2.398 1.00 64.25 C ATOM 810 CZ3 TRP A 54 -1.443 -1.306 -0.487 1.00 22.44 C ATOM 811 CH2 TRP A 54 -1.383 -2.217 -1.550 1.00 11.40 C ATOM 0 H TRP A 54 3.040 3.679 0.897 1.00 15.22 H new ATOM 0 HA TRP A 54 1.974 3.121 -1.648 1.00 4.54 H new ATOM 0 HB2 TRP A 54 3.376 1.646 -0.145 1.00 40.43 H new ATOM 0 HB3 TRP A 54 1.933 1.345 0.803 1.00 40.43 H new ATOM 0 HD1 TRP A 54 3.633 0.349 -2.429 1.00 15.10 H new ATOM 0 HE1 TRP A 54 2.342 -1.566 -3.570 1.00 73.43 H new ATOM 0 HE3 TRP A 54 -0.550 0.401 0.469 1.00 42.44 H new ATOM 0 HZ2 TRP A 54 -0.206 -2.950 -3.210 1.00 64.25 H new ATOM 0 HZ3 TRP A 54 -2.275 -1.345 0.201 1.00 22.44 H new ATOM 0 HH2 TRP A 54 -2.200 -2.904 -1.716 1.00 11.40 H new ATOM 821 N PHE A 55 -0.284 3.167 0.788 1.00 60.01 N ATOM 822 CA PHE A 55 -1.711 3.209 1.106 1.00 44.40 C ATOM 823 C PHE A 55 -2.342 4.507 0.577 1.00 71.03 C ATOM 824 O PHE A 55 -3.442 4.483 0.028 1.00 51.41 O ATOM 825 CB PHE A 55 -1.907 3.100 2.625 1.00 73.43 C ATOM 826 CG PHE A 55 -1.746 1.717 3.258 1.00 42.54 C ATOM 827 CD1 PHE A 55 -0.616 0.902 3.033 1.00 71.11 C ATOM 828 CD2 PHE A 55 -2.744 1.235 4.123 1.00 53.41 C ATOM 829 CE1 PHE A 55 -0.506 -0.358 3.644 1.00 54.10 C ATOM 830 CE2 PHE A 55 -2.637 -0.030 4.713 1.00 63.24 C ATOM 831 CZ PHE A 55 -1.506 -0.823 4.500 1.00 20.41 C ATOM 0 H PHE A 55 0.311 3.248 1.613 1.00 60.01 H new ATOM 0 HA PHE A 55 -2.206 2.367 0.622 1.00 44.40 H new ATOM 0 HB2 PHE A 55 -1.198 3.775 3.105 1.00 73.43 H new ATOM 0 HB3 PHE A 55 -2.906 3.465 2.863 1.00 73.43 H new ATOM 0 HD1 PHE A 55 0.173 1.251 2.384 1.00 71.11 H new ATOM 0 HD2 PHE A 55 -3.606 1.850 4.335 1.00 53.41 H new ATOM 0 HE1 PHE A 55 0.360 -0.973 3.450 1.00 54.10 H new ATOM 0 HE2 PHE A 55 -3.437 -0.397 5.339 1.00 63.24 H new ATOM 0 HZ PHE A 55 -1.407 -1.780 4.990 1.00 20.41 H new ATOM 840 N GLN A 56 -1.630 5.636 0.666 1.00 61.23 N ATOM 841 CA GLN A 56 -2.011 6.925 0.088 1.00 72.22 C ATOM 842 C GLN A 56 -2.282 6.731 -1.402 1.00 1.51 C ATOM 843 O GLN A 56 -3.327 7.127 -1.915 1.00 15.14 O ATOM 844 CB GLN A 56 -0.874 7.959 0.259 1.00 15.23 C ATOM 845 CG GLN A 56 -0.924 8.850 1.513 1.00 12.15 C ATOM 846 CD GLN A 56 0.134 9.965 1.530 1.00 22.43 C ATOM 847 OE1 GLN A 56 0.081 10.879 2.349 1.00 43.21 O ATOM 848 NE2 GLN A 56 1.146 9.921 0.673 1.00 40.31 N ATOM 0 H GLN A 56 -0.739 5.676 1.162 1.00 61.23 H new ATOM 0 HA GLN A 56 -2.900 7.294 0.599 1.00 72.22 H new ATOM 0 HB2 GLN A 56 0.075 7.422 0.262 1.00 15.23 H new ATOM 0 HB3 GLN A 56 -0.871 8.607 -0.617 1.00 15.23 H new ATOM 0 HG2 GLN A 56 -1.914 9.301 1.587 1.00 12.15 H new ATOM 0 HG3 GLN A 56 -0.792 8.225 2.396 1.00 12.15 H new ATOM 0 HE21 GLN A 56 1.202 9.167 -0.012 1.00 40.31 H new ATOM 0 HE22 GLN A 56 1.868 10.641 0.699 1.00 40.31 H new ATOM 855 N ASN A 57 -1.333 6.116 -2.108 1.00 73.04 N ATOM 856 CA ASN A 57 -1.362 5.995 -3.544 1.00 60.04 C ATOM 857 C ASN A 57 -2.487 5.057 -3.975 1.00 13.52 C ATOM 858 O ASN A 57 -3.206 5.346 -4.931 1.00 53.41 O ATOM 859 CB ASN A 57 0.054 5.604 -4.001 1.00 4.53 C ATOM 860 CG ASN A 57 1.020 6.799 -3.934 1.00 64.43 C ATOM 861 OD1 ASN A 57 0.608 7.944 -4.105 1.00 2.10 O ATOM 862 ND2 ASN A 57 2.296 6.614 -3.660 1.00 4.14 N ATOM 0 H ASN A 57 -0.514 5.685 -1.680 1.00 73.04 H new ATOM 0 HA ASN A 57 -1.606 6.933 -4.043 1.00 60.04 H new ATOM 0 HB2 ASN A 57 0.430 4.796 -3.373 1.00 4.53 H new ATOM 0 HB3 ASN A 57 0.016 5.223 -5.022 1.00 4.53 H new ATOM 0 HD21 ASN A 57 2.924 7.415 -3.593 1.00 4.14 H new ATOM 0 HD22 ASN A 57 2.655 5.670 -3.515 1.00 4.14 H new ATOM 868 N ARG A 58 -2.731 3.995 -3.206 1.00 55.25 N ATOM 869 CA ARG A 58 -3.927 3.163 -3.308 1.00 15.21 C ATOM 870 C ARG A 58 -5.205 3.993 -3.161 1.00 63.01 C ATOM 871 O ARG A 58 -6.045 3.949 -4.060 1.00 23.43 O ATOM 872 CB ARG A 58 -3.832 2.037 -2.264 1.00 13.21 C ATOM 873 CG ARG A 58 -3.063 0.824 -2.817 1.00 42.55 C ATOM 874 CD ARG A 58 -4.034 -0.303 -3.181 1.00 72.12 C ATOM 875 NE ARG A 58 -3.407 -1.385 -3.958 1.00 40.55 N ATOM 876 CZ ARG A 58 -3.938 -2.604 -4.139 1.00 61.41 C ATOM 877 NH1 ARG A 58 -5.036 -2.957 -3.482 1.00 1.13 N ATOM 878 NH2 ARG A 58 -3.356 -3.461 -4.972 1.00 1.31 N ATOM 0 H ARG A 58 -2.087 3.684 -2.479 1.00 55.25 H new ATOM 0 HA ARG A 58 -3.981 2.716 -4.301 1.00 15.21 H new ATOM 0 HB2 ARG A 58 -3.333 2.409 -1.369 1.00 13.21 H new ATOM 0 HB3 ARG A 58 -4.834 1.729 -1.966 1.00 13.21 H new ATOM 0 HG2 ARG A 58 -2.491 1.118 -3.697 1.00 42.55 H new ATOM 0 HG3 ARG A 58 -2.347 0.470 -2.075 1.00 42.55 H new ATOM 0 HD2 ARG A 58 -4.455 -0.720 -2.266 1.00 72.12 H new ATOM 0 HD3 ARG A 58 -4.863 0.112 -3.754 1.00 72.12 H new ATOM 0 HE ARG A 58 -2.503 -1.194 -4.390 1.00 40.55 H new ATOM 0 HH11 ARG A 58 -5.478 -2.301 -2.838 1.00 1.13 H new ATOM 0 HH12 ARG A 58 -5.438 -3.884 -3.621 1.00 1.13 H new ATOM 0 HH21 ARG A 58 -2.508 -3.191 -5.471 1.00 1.31 H new ATOM 0 HH22 ARG A 58 -3.757 -4.388 -5.112 1.00 1.31 H new ATOM 889 N ARG A 59 -5.384 4.741 -2.066 1.00 11.44 N ATOM 890 CA ARG A 59 -6.613 5.509 -1.840 1.00 41.43 C ATOM 891 C ARG A 59 -6.845 6.554 -2.917 1.00 32.12 C ATOM 892 O ARG A 59 -7.999 6.755 -3.293 1.00 64.31 O ATOM 893 CB ARG A 59 -6.618 6.196 -0.472 1.00 33.14 C ATOM 894 CG ARG A 59 -6.811 5.179 0.651 1.00 24.21 C ATOM 895 CD ARG A 59 -6.875 5.900 1.995 1.00 44.50 C ATOM 896 NE ARG A 59 -6.448 4.981 3.047 1.00 13.32 N ATOM 897 CZ ARG A 59 -5.476 5.204 3.925 1.00 20.15 C ATOM 898 NH1 ARG A 59 -5.129 6.437 4.275 1.00 51.21 N ATOM 899 NH2 ARG A 59 -4.845 4.154 4.419 1.00 31.33 N ATOM 0 H ARG A 59 -4.692 4.831 -1.322 1.00 11.44 H new ATOM 0 HA ARG A 59 -7.423 4.780 -1.876 1.00 41.43 H new ATOM 0 HB2 ARG A 59 -5.679 6.730 -0.326 1.00 33.14 H new ATOM 0 HB3 ARG A 59 -7.416 6.938 -0.437 1.00 33.14 H new ATOM 0 HG2 ARG A 59 -7.728 4.613 0.488 1.00 24.21 H new ATOM 0 HG3 ARG A 59 -5.989 4.463 0.651 1.00 24.21 H new ATOM 0 HD2 ARG A 59 -6.233 6.781 1.981 1.00 44.50 H new ATOM 0 HD3 ARG A 59 -7.890 6.248 2.188 1.00 44.50 H new ATOM 0 HE ARG A 59 -6.939 4.090 3.113 1.00 13.32 H new ATOM 0 HH11 ARG A 59 -5.612 7.238 3.868 1.00 51.21 H new ATOM 0 HH12 ARG A 59 -4.380 6.583 4.951 1.00 51.21 H new ATOM 0 HH21 ARG A 59 -5.110 3.214 4.124 1.00 31.33 H new ATOM 0 HH22 ARG A 59 -4.093 4.283 5.096 1.00 31.33 H new ATOM 910 N ALA A 60 -5.791 7.184 -3.434 1.00 54.23 N ATOM 911 CA ALA A 60 -5.922 8.165 -4.499 1.00 53.41 C ATOM 912 C ALA A 60 -6.553 7.518 -5.728 1.00 4.11 C ATOM 913 O ALA A 60 -7.573 7.998 -6.222 1.00 51.54 O ATOM 914 CB ALA A 60 -4.558 8.770 -4.831 1.00 61.24 C ATOM 0 H ALA A 60 -4.831 7.027 -3.126 1.00 54.23 H new ATOM 0 HA ALA A 60 -6.575 8.972 -4.166 1.00 53.41 H new ATOM 0 HB1 ALA A 60 -4.670 9.503 -5.630 1.00 61.24 H new ATOM 0 HB2 ALA A 60 -4.151 9.258 -3.945 1.00 61.24 H new ATOM 0 HB3 ALA A 60 -3.879 7.981 -5.155 1.00 61.24 H new ATOM 920 N LYS A 61 -5.974 6.411 -6.212 1.00 32.00 N ATOM 921 CA LYS A 61 -6.534 5.688 -7.350 1.00 54.31 C ATOM 922 C LYS A 61 -7.965 5.257 -7.047 1.00 34.04 C ATOM 923 O LYS A 61 -8.843 5.479 -7.873 1.00 20.22 O ATOM 924 CB LYS A 61 -5.622 4.516 -7.744 1.00 13.30 C ATOM 925 CG LYS A 61 -6.140 3.850 -9.029 1.00 0.52 C ATOM 926 CD LYS A 61 -5.053 3.019 -9.712 1.00 14.50 C ATOM 927 CE LYS A 61 -5.571 2.543 -11.072 1.00 52.55 C ATOM 928 NZ LYS A 61 -4.487 2.033 -11.932 1.00 14.13 N ATOM 0 H LYS A 61 -5.121 6.002 -5.831 1.00 32.00 H new ATOM 0 HA LYS A 61 -6.581 6.348 -8.216 1.00 54.31 H new ATOM 0 HB2 LYS A 61 -4.603 4.873 -7.896 1.00 13.30 H new ATOM 0 HB3 LYS A 61 -5.586 3.785 -6.936 1.00 13.30 H new ATOM 0 HG2 LYS A 61 -6.991 3.211 -8.791 1.00 0.52 H new ATOM 0 HG3 LYS A 61 -6.499 4.616 -9.717 1.00 0.52 H new ATOM 0 HD2 LYS A 61 -4.149 3.614 -9.841 1.00 14.50 H new ATOM 0 HD3 LYS A 61 -4.786 2.164 -9.090 1.00 14.50 H new ATOM 0 HE2 LYS A 61 -6.313 1.759 -10.922 1.00 52.55 H new ATOM 0 HE3 LYS A 61 -6.075 3.368 -11.576 1.00 52.55 H new ATOM 0 HZ1 LYS A 61 -4.883 1.722 -12.842 1.00 14.13 H new ATOM 0 HZ2 LYS A 61 -3.791 2.788 -12.097 1.00 14.13 H new ATOM 0 HZ3 LYS A 61 -4.022 1.229 -11.464 1.00 14.13 H new ATOM 938 N TRP A 62 -8.216 4.694 -5.862 1.00 72.35 N ATOM 939 CA TRP A 62 -9.545 4.274 -5.435 1.00 31.42 C ATOM 940 C TRP A 62 -10.530 5.428 -5.588 1.00 74.24 C ATOM 941 O TRP A 62 -11.502 5.292 -6.325 1.00 63.44 O ATOM 942 CB TRP A 62 -9.472 3.746 -3.998 1.00 64.41 C ATOM 943 CG TRP A 62 -10.756 3.465 -3.280 1.00 73.55 C ATOM 944 CD1 TRP A 62 -11.670 2.539 -3.633 1.00 15.43 C ATOM 945 CD2 TRP A 62 -11.251 4.052 -2.038 1.00 12.31 C ATOM 946 NE1 TRP A 62 -12.656 2.461 -2.670 1.00 13.44 N ATOM 947 CE2 TRP A 62 -12.441 3.366 -1.653 1.00 52.34 C ATOM 948 CE3 TRP A 62 -10.791 5.071 -1.178 1.00 75.34 C ATOM 949 CZ2 TRP A 62 -13.125 3.666 -0.464 1.00 14.23 C ATOM 950 CZ3 TRP A 62 -11.479 5.392 0.007 1.00 31.44 C ATOM 951 CH2 TRP A 62 -12.643 4.690 0.368 1.00 31.12 C ATOM 0 H TRP A 62 -7.491 4.517 -5.167 1.00 72.35 H new ATOM 0 HA TRP A 62 -9.908 3.463 -6.066 1.00 31.42 H new ATOM 0 HB2 TRP A 62 -8.890 2.825 -4.011 1.00 64.41 H new ATOM 0 HB3 TRP A 62 -8.911 4.469 -3.406 1.00 64.41 H new ATOM 0 HD1 TRP A 62 -11.636 1.946 -4.535 1.00 15.43 H new ATOM 0 HE1 TRP A 62 -13.444 1.815 -2.707 1.00 13.44 H new ATOM 0 HE3 TRP A 62 -9.894 5.615 -1.434 1.00 75.34 H new ATOM 0 HZ2 TRP A 62 -14.013 3.115 -0.192 1.00 14.23 H new ATOM 0 HZ3 TRP A 62 -11.111 6.183 0.644 1.00 31.44 H new ATOM 0 HH2 TRP A 62 -13.164 4.937 1.281 1.00 31.12 H new ATOM 961 N LYS A 63 -10.288 6.581 -4.954 1.00 33.31 N ATOM 962 CA LYS A 63 -11.160 7.750 -5.056 1.00 33.33 C ATOM 963 C LYS A 63 -11.328 8.216 -6.500 1.00 2.43 C ATOM 964 O LYS A 63 -12.436 8.577 -6.887 1.00 13.11 O ATOM 965 CB LYS A 63 -10.623 8.887 -4.170 1.00 15.22 C ATOM 966 CG LYS A 63 -10.924 8.685 -2.672 1.00 11.20 C ATOM 967 CD LYS A 63 -12.355 9.109 -2.297 1.00 42.21 C ATOM 968 CE LYS A 63 -12.579 8.976 -0.782 1.00 53.53 C ATOM 969 NZ LYS A 63 -13.814 9.645 -0.316 1.00 54.24 N ATOM 0 H LYS A 63 -9.477 6.727 -4.353 1.00 33.31 H new ATOM 0 HA LYS A 63 -12.149 7.460 -4.701 1.00 33.33 H new ATOM 0 HB2 LYS A 63 -9.545 8.969 -4.309 1.00 15.22 H new ATOM 0 HB3 LYS A 63 -11.059 9.831 -4.497 1.00 15.22 H new ATOM 0 HG2 LYS A 63 -10.780 7.636 -2.414 1.00 11.20 H new ATOM 0 HG3 LYS A 63 -10.211 9.260 -2.081 1.00 11.20 H new ATOM 0 HD2 LYS A 63 -12.528 10.140 -2.607 1.00 42.21 H new ATOM 0 HD3 LYS A 63 -13.075 8.491 -2.832 1.00 42.21 H new ATOM 0 HE2 LYS A 63 -12.624 7.919 -0.519 1.00 53.53 H new ATOM 0 HE3 LYS A 63 -11.723 9.399 -0.256 1.00 53.53 H new ATOM 0 HZ1 LYS A 63 -13.910 9.520 0.712 1.00 54.24 H new ATOM 0 HZ2 LYS A 63 -13.764 10.660 -0.539 1.00 54.24 H new ATOM 0 HZ3 LYS A 63 -14.637 9.226 -0.794 1.00 54.24 H new