USER MOD reduce.3.24.130724 H: found=0, std=0, add=462, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 461 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 Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 42 GLN : amide:sc= -0.222 K(o=-0.22,f=-1.3!) USER MOD Single : A 43 GLN : amide:sc= -3.02 K(o=-3,f=-3.9!) USER MOD Single : A 44 TYR OH : rot -76:sc= 0.454 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 ASN : amide:sc= -1.95 K(o=-1.9,f=-3.5!) USER MOD Single : A 57 HIS : no HD1:sc= -0.314 X(o=-0.31,f=-0.32) USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD Single : A 62 ASN : amide:sc= -2.46 K(o=-2.5,f=-8.9!) USER MOD Single : A 64 MET CE :methyl -162:sc= -1.97 (180deg=-3.34!) USER MOD Single : A 67 GLN : amide:sc= -0.0219 X(o=-0.022,f=-0.037) USER MOD Single : A 75 SER OG : rot 180:sc= 0 USER MOD Single : A 78 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 79 HIS : no HD1:sc= -2.79 X(o=-2.8,f=-2.3) USER MOD Single : A 82 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 85 GLN : amide:sc= 0 X(o=0,f=-0.18) USER MOD Single : A 89 SER OG : rot 91:sc= 0.621 USER MOD ----------------------------------------------------------------- ATOM 163 N SER A 31 -3.961 17.745 -6.430 1.00 15.30 N ATOM 164 CA SER A 31 -4.986 18.290 -5.547 1.00 20.14 C ATOM 165 C SER A 31 -5.986 17.211 -5.143 1.00 72.11 C ATOM 166 O SER A 31 -5.863 16.054 -5.544 1.00 2.02 O ATOM 167 CB SER A 31 -5.716 19.447 -6.230 1.00 15.13 C ATOM 168 OG SER A 31 -5.378 20.687 -5.633 1.00 35.43 O ATOM 0 HA SER A 31 -4.494 18.661 -4.647 1.00 20.14 H new ATOM 0 HB2 SER A 31 -5.460 19.468 -7.289 1.00 15.13 H new ATOM 0 HB3 SER A 31 -6.793 19.290 -6.166 1.00 15.13 H new ATOM 0 HG SER A 31 -5.856 21.411 -6.089 1.00 35.43 H new ATOM 174 N VAL A 32 -6.976 17.599 -4.346 1.00 21.10 N ATOM 175 CA VAL A 32 -8.000 16.666 -3.889 1.00 5.34 C ATOM 176 C VAL A 32 -8.751 16.054 -5.065 1.00 4.34 C ATOM 177 O VAL A 32 -8.804 14.834 -5.214 1.00 0.24 O ATOM 178 CB VAL A 32 -9.009 17.355 -2.952 1.00 43.33 C ATOM 179 CG1 VAL A 32 -10.102 16.383 -2.535 1.00 72.24 C ATOM 180 CG2 VAL A 32 -8.300 17.928 -1.734 1.00 3.55 C ATOM 0 H VAL A 32 -7.091 18.553 -4.003 1.00 21.10 H new ATOM 0 HA VAL A 32 -7.486 15.877 -3.340 1.00 5.34 H new ATOM 0 HB VAL A 32 -9.476 18.178 -3.493 1.00 43.33 H new ATOM 0 HG11 VAL A 32 -10.805 16.888 -1.873 1.00 72.24 H new ATOM 0 HG12 VAL A 32 -10.629 16.026 -3.420 1.00 72.24 H new ATOM 0 HG13 VAL A 32 -9.656 15.537 -2.013 1.00 72.24 H new ATOM 0 HG21 VAL A 32 -9.028 18.411 -1.083 1.00 3.55 H new ATOM 0 HG22 VAL A 32 -7.804 17.124 -1.190 1.00 3.55 H new ATOM 0 HG23 VAL A 32 -7.559 18.660 -2.055 1.00 3.55 H new ATOM 190 N GLY A 33 -9.331 16.910 -5.900 1.00 71.41 N ATOM 191 CA GLY A 33 -10.072 16.435 -7.054 1.00 1.03 C ATOM 192 C GLY A 33 -9.273 15.459 -7.895 1.00 4.54 C ATOM 193 O GLY A 33 -9.676 14.310 -8.073 1.00 23.33 O ATOM 0 H GLY A 33 -9.301 17.924 -5.798 1.00 71.41 H new ATOM 0 HA2 GLY A 33 -10.991 15.954 -6.719 1.00 1.03 H new ATOM 0 HA3 GLY A 33 -10.364 17.286 -7.670 1.00 1.03 H new ATOM 197 N GLU A 34 -8.137 15.918 -8.413 1.00 14.20 N ATOM 198 CA GLU A 34 -7.282 15.076 -9.241 1.00 2.12 C ATOM 199 C GLU A 34 -6.916 13.787 -8.512 1.00 53.45 C ATOM 200 O GLU A 34 -7.020 12.694 -9.070 1.00 72.43 O ATOM 201 CB GLU A 34 -6.010 15.832 -9.632 1.00 30.02 C ATOM 202 CG GLU A 34 -4.972 14.962 -10.320 1.00 30.44 C ATOM 203 CD GLU A 34 -5.463 14.402 -11.640 1.00 41.34 C ATOM 204 OE1 GLU A 34 -6.077 13.315 -11.631 1.00 13.54 O ATOM 205 OE2 GLU A 34 -5.231 15.050 -12.683 1.00 3.31 O ATOM 0 H GLU A 34 -7.789 16.867 -8.274 1.00 14.20 H new ATOM 0 HA GLU A 34 -7.835 14.817 -10.144 1.00 2.12 H new ATOM 0 HB2 GLU A 34 -6.276 16.657 -10.293 1.00 30.02 H new ATOM 0 HB3 GLU A 34 -5.569 16.271 -8.737 1.00 30.02 H new ATOM 0 HG2 GLU A 34 -4.069 15.547 -10.491 1.00 30.44 H new ATOM 0 HG3 GLU A 34 -4.698 14.139 -9.660 1.00 30.44 H new ATOM 212 N TRP A 35 -6.488 13.923 -7.262 1.00 34.44 N ATOM 213 CA TRP A 35 -6.106 12.769 -6.456 1.00 74.51 C ATOM 214 C TRP A 35 -7.212 11.720 -6.448 1.00 42.13 C ATOM 215 O TRP A 35 -6.983 10.559 -6.790 1.00 42.12 O ATOM 216 CB TRP A 35 -5.789 13.204 -5.023 1.00 72.25 C ATOM 217 CG TRP A 35 -5.575 12.054 -4.087 1.00 42.51 C ATOM 218 CD1 TRP A 35 -4.952 10.872 -4.370 1.00 34.01 C ATOM 219 CD2 TRP A 35 -5.985 11.977 -2.717 1.00 43.01 C ATOM 220 NE1 TRP A 35 -4.950 10.064 -3.258 1.00 22.00 N ATOM 221 CE2 TRP A 35 -5.577 10.719 -2.231 1.00 40.11 C ATOM 222 CE3 TRP A 35 -6.654 12.848 -1.853 1.00 34.34 C ATOM 223 CZ2 TRP A 35 -5.818 10.314 -0.921 1.00 54.43 C ATOM 224 CZ3 TRP A 35 -6.894 12.443 -0.554 1.00 62.41 C ATOM 225 CH2 TRP A 35 -6.476 11.186 -0.097 1.00 53.30 C ATOM 0 H TRP A 35 -6.397 14.820 -6.785 1.00 34.44 H new ATOM 0 HA TRP A 35 -5.214 12.327 -6.900 1.00 74.51 H new ATOM 0 HB2 TRP A 35 -4.896 13.829 -5.030 1.00 72.25 H new ATOM 0 HB3 TRP A 35 -6.606 13.820 -4.649 1.00 72.25 H new ATOM 0 HD1 TRP A 35 -4.524 10.611 -5.327 1.00 34.01 H new ATOM 0 HE1 TRP A 35 -4.547 9.128 -3.206 1.00 22.00 H new ATOM 0 HE3 TRP A 35 -6.978 13.820 -2.194 1.00 34.34 H new ATOM 0 HZ2 TRP A 35 -5.497 9.345 -0.567 1.00 54.43 H new ATOM 0 HZ3 TRP A 35 -7.413 13.107 0.121 1.00 62.41 H new ATOM 0 HH2 TRP A 35 -6.677 10.900 0.925 1.00 53.30 H new ATOM 236 N LEU A 36 -8.411 12.134 -6.056 1.00 32.21 N ATOM 237 CA LEU A 36 -9.554 11.229 -6.005 1.00 63.31 C ATOM 238 C LEU A 36 -9.949 10.769 -7.405 1.00 40.04 C ATOM 239 O LEU A 36 -10.470 9.669 -7.584 1.00 0.32 O ATOM 240 CB LEU A 36 -10.743 11.913 -5.327 1.00 64.11 C ATOM 241 CG LEU A 36 -10.505 12.413 -3.902 1.00 54.14 C ATOM 242 CD1 LEU A 36 -11.433 13.576 -3.582 1.00 32.45 C ATOM 243 CD2 LEU A 36 -10.701 11.283 -2.901 1.00 61.13 C ATOM 0 H LEU A 36 -8.618 13.091 -5.769 1.00 32.21 H new ATOM 0 HA LEU A 36 -9.266 10.354 -5.423 1.00 63.31 H new ATOM 0 HB2 LEU A 36 -11.049 12.760 -5.942 1.00 64.11 H new ATOM 0 HB3 LEU A 36 -11.578 11.213 -5.311 1.00 64.11 H new ATOM 0 HG LEU A 36 -9.476 12.764 -3.828 1.00 54.14 H new ATOM 0 HD11 LEU A 36 -11.249 13.919 -2.564 1.00 32.45 H new ATOM 0 HD12 LEU A 36 -11.246 14.393 -4.279 1.00 32.45 H new ATOM 0 HD13 LEU A 36 -12.469 13.251 -3.674 1.00 32.45 H new ATOM 0 HD21 LEU A 36 -10.528 11.657 -1.892 1.00 61.13 H new ATOM 0 HD22 LEU A 36 -11.720 10.902 -2.977 1.00 61.13 H new ATOM 0 HD23 LEU A 36 -9.996 10.480 -3.116 1.00 61.13 H new ATOM 255 N GLU A 37 -9.694 11.620 -8.395 1.00 14.23 N ATOM 256 CA GLU A 37 -10.022 11.300 -9.779 1.00 44.15 C ATOM 257 C GLU A 37 -9.200 10.112 -10.272 1.00 3.12 C ATOM 258 O GLU A 37 -9.645 9.348 -11.128 1.00 3.23 O ATOM 259 CB GLU A 37 -9.776 12.513 -10.678 1.00 0.32 C ATOM 260 CG GLU A 37 -11.050 13.115 -11.249 1.00 25.55 C ATOM 261 CD GLU A 37 -11.090 13.068 -12.765 1.00 54.15 C ATOM 262 OE1 GLU A 37 -11.023 11.954 -13.325 1.00 72.55 O ATOM 263 OE2 GLU A 37 -11.187 14.145 -13.389 1.00 22.41 O ATOM 0 H GLU A 37 -9.262 12.535 -8.264 1.00 14.23 H new ATOM 0 HA GLU A 37 -11.078 11.033 -9.823 1.00 44.15 H new ATOM 0 HB2 GLU A 37 -9.247 13.276 -10.107 1.00 0.32 H new ATOM 0 HB3 GLU A 37 -9.123 12.219 -11.500 1.00 0.32 H new ATOM 0 HG2 GLU A 37 -11.911 12.579 -10.850 1.00 25.55 H new ATOM 0 HG3 GLU A 37 -11.138 14.150 -10.919 1.00 25.55 H new ATOM 270 N SER A 38 -7.996 9.967 -9.727 1.00 41.52 N ATOM 271 CA SER A 38 -7.109 8.876 -10.114 1.00 43.50 C ATOM 272 C SER A 38 -7.634 7.540 -9.600 1.00 44.21 C ATOM 273 O SER A 38 -7.304 6.482 -10.139 1.00 32.52 O ATOM 274 CB SER A 38 -5.698 9.124 -9.576 1.00 63.23 C ATOM 275 OG SER A 38 -4.747 9.142 -10.627 1.00 32.02 O ATOM 0 H SER A 38 -7.613 10.591 -9.017 1.00 41.52 H new ATOM 0 HA SER A 38 -7.074 8.837 -11.203 1.00 43.50 H new ATOM 0 HB2 SER A 38 -5.671 10.073 -9.041 1.00 63.23 H new ATOM 0 HB3 SER A 38 -5.437 8.346 -8.859 1.00 63.23 H new ATOM 0 HG SER A 38 -3.854 9.304 -10.257 1.00 32.02 H new ATOM 281 N ILE A 39 -8.452 7.595 -8.555 1.00 24.35 N ATOM 282 CA ILE A 39 -9.024 6.390 -7.969 1.00 60.42 C ATOM 283 C ILE A 39 -10.506 6.263 -8.308 1.00 1.15 C ATOM 284 O ILE A 39 -11.129 5.237 -8.040 1.00 3.33 O ATOM 285 CB ILE A 39 -8.858 6.375 -6.437 1.00 4.50 C ATOM 286 CG1 ILE A 39 -9.674 7.503 -5.803 1.00 20.12 C ATOM 287 CG2 ILE A 39 -7.388 6.502 -6.063 1.00 42.04 C ATOM 288 CD1 ILE A 39 -9.675 7.471 -4.290 1.00 5.35 C ATOM 0 H ILE A 39 -8.734 8.462 -8.097 1.00 24.35 H new ATOM 0 HA ILE A 39 -8.482 5.545 -8.394 1.00 60.42 H new ATOM 0 HB ILE A 39 -9.230 5.424 -6.055 1.00 4.50 H new ATOM 0 HG12 ILE A 39 -9.276 8.461 -6.138 1.00 20.12 H new ATOM 0 HG13 ILE A 39 -10.702 7.442 -6.160 1.00 20.12 H new ATOM 0 HG21 ILE A 39 -7.286 6.490 -4.978 1.00 42.04 H new ATOM 0 HG22 ILE A 39 -6.831 5.668 -6.489 1.00 42.04 H new ATOM 0 HG23 ILE A 39 -6.993 7.440 -6.454 1.00 42.04 H new ATOM 0 HD11 ILE A 39 -10.273 8.299 -3.909 1.00 5.35 H new ATOM 0 HD12 ILE A 39 -10.100 6.528 -3.946 1.00 5.35 H new ATOM 0 HD13 ILE A 39 -8.653 7.563 -3.923 1.00 5.35 H new ATOM 300 N GLY A 40 -11.064 7.313 -8.903 1.00 71.22 N ATOM 301 CA GLY A 40 -12.467 7.299 -9.272 1.00 52.30 C ATOM 302 C GLY A 40 -13.374 7.673 -8.117 1.00 71.13 C ATOM 303 O GLY A 40 -14.563 7.351 -8.121 1.00 33.14 O ATOM 0 H GLY A 40 -10.569 8.174 -9.136 1.00 71.22 H new ATOM 0 HA2 GLY A 40 -12.629 7.993 -10.097 1.00 52.30 H new ATOM 0 HA3 GLY A 40 -12.735 6.306 -9.633 1.00 52.30 H new ATOM 307 N LEU A 41 -12.813 8.355 -7.124 1.00 43.40 N ATOM 308 CA LEU A 41 -13.580 8.772 -5.954 1.00 52.32 C ATOM 309 C LEU A 41 -13.810 10.281 -5.965 1.00 52.54 C ATOM 310 O LEU A 41 -14.333 10.844 -5.003 1.00 74.32 O ATOM 311 CB LEU A 41 -12.853 8.366 -4.672 1.00 71.33 C ATOM 312 CG LEU A 41 -13.742 8.056 -3.467 1.00 41.42 C ATOM 313 CD1 LEU A 41 -13.987 6.560 -3.354 1.00 31.25 C ATOM 314 CD2 LEU A 41 -13.113 8.592 -2.189 1.00 14.14 C ATOM 0 H LEU A 41 -11.831 8.631 -7.105 1.00 43.40 H new ATOM 0 HA LEU A 41 -14.549 8.274 -5.988 1.00 52.32 H new ATOM 0 HB2 LEU A 41 -12.245 7.487 -4.886 1.00 71.33 H new ATOM 0 HB3 LEU A 41 -12.168 9.168 -4.397 1.00 71.33 H new ATOM 0 HG LEU A 41 -14.702 8.551 -3.612 1.00 41.42 H new ATOM 0 HD11 LEU A 41 -14.621 6.359 -2.491 1.00 31.25 H new ATOM 0 HD12 LEU A 41 -14.480 6.203 -4.258 1.00 31.25 H new ATOM 0 HD13 LEU A 41 -13.035 6.044 -3.232 1.00 31.25 H new ATOM 0 HD21 LEU A 41 -13.759 8.363 -1.342 1.00 14.14 H new ATOM 0 HD22 LEU A 41 -12.139 8.126 -2.040 1.00 14.14 H new ATOM 0 HD23 LEU A 41 -12.990 9.672 -2.269 1.00 14.14 H new ATOM 326 N GLN A 42 -13.420 10.925 -7.060 1.00 45.22 N ATOM 327 CA GLN A 42 -13.587 12.368 -7.195 1.00 5.41 C ATOM 328 C GLN A 42 -15.019 12.783 -6.879 1.00 10.21 C ATOM 329 O GLN A 42 -15.256 13.860 -6.332 1.00 21.41 O ATOM 330 CB GLN A 42 -13.215 12.815 -8.610 1.00 41.24 C ATOM 331 CG GLN A 42 -12.794 14.273 -8.698 1.00 13.20 C ATOM 332 CD GLN A 42 -13.669 15.077 -9.638 1.00 4.11 C ATOM 333 OE1 GLN A 42 -14.240 14.539 -10.587 1.00 55.42 O ATOM 334 NE2 GLN A 42 -13.779 16.375 -9.379 1.00 33.04 N ATOM 0 H GLN A 42 -12.987 10.472 -7.865 1.00 45.22 H new ATOM 0 HA GLN A 42 -12.922 12.853 -6.481 1.00 5.41 H new ATOM 0 HB2 GLN A 42 -12.403 12.188 -8.978 1.00 41.24 H new ATOM 0 HB3 GLN A 42 -14.067 12.651 -9.269 1.00 41.24 H new ATOM 0 HG2 GLN A 42 -12.830 14.718 -7.704 1.00 13.20 H new ATOM 0 HG3 GLN A 42 -11.759 14.329 -9.035 1.00 13.20 H new ATOM 0 HE21 GLN A 42 -13.288 16.779 -8.582 1.00 33.04 H new ATOM 0 HE22 GLN A 42 -14.354 16.968 -9.978 1.00 33.04 H new ATOM 343 N GLN A 43 -15.971 11.923 -7.228 1.00 23.01 N ATOM 344 CA GLN A 43 -17.380 12.202 -6.980 1.00 42.31 C ATOM 345 C GLN A 43 -17.634 12.456 -5.498 1.00 31.15 C ATOM 346 O GLN A 43 -18.507 13.243 -5.133 1.00 2.15 O ATOM 347 CB GLN A 43 -18.245 11.036 -7.466 1.00 30.54 C ATOM 348 CG GLN A 43 -17.714 9.673 -7.055 1.00 13.14 C ATOM 349 CD GLN A 43 -18.037 9.330 -5.614 1.00 4.30 C ATOM 350 OE1 GLN A 43 -19.028 9.805 -5.058 1.00 75.43 O ATOM 351 NE2 GLN A 43 -17.200 8.501 -5.001 1.00 32.55 N ATOM 0 H GLN A 43 -15.792 11.028 -7.683 1.00 23.01 H new ATOM 0 HA GLN A 43 -17.649 13.101 -7.534 1.00 42.31 H new ATOM 0 HB2 GLN A 43 -19.255 11.156 -7.075 1.00 30.54 H new ATOM 0 HB3 GLN A 43 -18.317 11.076 -8.553 1.00 30.54 H new ATOM 0 HG2 GLN A 43 -18.137 8.910 -7.709 1.00 13.14 H new ATOM 0 HG3 GLN A 43 -16.633 9.651 -7.196 1.00 13.14 H new ATOM 0 HE21 GLN A 43 -16.391 8.131 -5.501 1.00 32.55 H new ATOM 0 HE22 GLN A 43 -17.366 8.234 -4.031 1.00 32.55 H new ATOM 360 N TYR A 44 -16.866 11.783 -4.648 1.00 53.33 N ATOM 361 CA TYR A 44 -17.009 11.934 -3.206 1.00 21.31 C ATOM 362 C TYR A 44 -16.147 13.082 -2.689 1.00 21.55 C ATOM 363 O TYR A 44 -16.175 13.409 -1.503 1.00 1.25 O ATOM 364 CB TYR A 44 -16.626 10.634 -2.495 1.00 62.50 C ATOM 365 CG TYR A 44 -17.755 10.025 -1.695 1.00 71.52 C ATOM 366 CD1 TYR A 44 -18.653 10.828 -1.002 1.00 40.54 C ATOM 367 CD2 TYR A 44 -17.924 8.648 -1.633 1.00 74.53 C ATOM 368 CE1 TYR A 44 -19.687 10.276 -0.271 1.00 14.14 C ATOM 369 CE2 TYR A 44 -18.955 8.088 -0.905 1.00 74.14 C ATOM 370 CZ TYR A 44 -19.834 8.906 -0.225 1.00 22.33 C ATOM 371 OH TYR A 44 -20.861 8.351 0.503 1.00 21.24 O ATOM 0 H TYR A 44 -16.138 11.128 -4.933 1.00 53.33 H new ATOM 0 HA TYR A 44 -18.053 12.163 -2.993 1.00 21.31 H new ATOM 0 HB2 TYR A 44 -16.286 9.911 -3.237 1.00 62.50 H new ATOM 0 HB3 TYR A 44 -15.784 10.828 -1.830 1.00 62.50 H new ATOM 0 HD1 TYR A 44 -18.541 11.902 -1.036 1.00 40.54 H new ATOM 0 HD2 TYR A 44 -17.238 8.004 -2.163 1.00 74.53 H new ATOM 0 HE1 TYR A 44 -20.377 10.914 0.262 1.00 14.14 H new ATOM 0 HE2 TYR A 44 -19.073 7.015 -0.868 1.00 74.14 H new ATOM 0 HH TYR A 44 -20.640 8.383 1.457 1.00 21.24 H new ATOM 381 N GLU A 45 -15.381 13.690 -3.590 1.00 23.43 N ATOM 382 CA GLU A 45 -14.510 14.802 -3.226 1.00 45.35 C ATOM 383 C GLU A 45 -15.278 15.857 -2.434 1.00 61.44 C ATOM 384 O GLU A 45 -14.751 16.438 -1.485 1.00 44.32 O ATOM 385 CB GLU A 45 -13.902 15.433 -4.480 1.00 32.34 C ATOM 386 CG GLU A 45 -13.028 16.642 -4.190 1.00 42.53 C ATOM 387 CD GLU A 45 -13.672 17.944 -4.619 1.00 53.30 C ATOM 388 OE1 GLU A 45 -14.828 18.196 -4.218 1.00 31.32 O ATOM 389 OE2 GLU A 45 -13.022 18.713 -5.357 1.00 53.20 O ATOM 0 H GLU A 45 -15.346 13.432 -4.576 1.00 23.43 H new ATOM 0 HA GLU A 45 -13.708 14.413 -2.598 1.00 45.35 H new ATOM 0 HB2 GLU A 45 -13.308 14.683 -5.003 1.00 32.34 H new ATOM 0 HB3 GLU A 45 -14.706 15.729 -5.154 1.00 32.34 H new ATOM 0 HG2 GLU A 45 -12.813 16.682 -3.122 1.00 42.53 H new ATOM 0 HG3 GLU A 45 -12.073 16.527 -4.703 1.00 42.53 H new ATOM 396 N SER A 46 -16.523 16.098 -2.831 1.00 74.45 N ATOM 397 CA SER A 46 -17.361 17.086 -2.162 1.00 53.41 C ATOM 398 C SER A 46 -17.369 16.858 -0.654 1.00 2.32 C ATOM 399 O SER A 46 -17.224 17.797 0.129 1.00 40.42 O ATOM 400 CB SER A 46 -18.790 17.025 -2.706 1.00 21.35 C ATOM 401 OG SER A 46 -19.060 18.129 -3.553 1.00 71.21 O ATOM 0 H SER A 46 -16.974 15.623 -3.613 1.00 74.45 H new ATOM 0 HA SER A 46 -16.946 18.074 -2.361 1.00 53.41 H new ATOM 0 HB2 SER A 46 -18.933 16.096 -3.257 1.00 21.35 H new ATOM 0 HB3 SER A 46 -19.498 17.016 -1.877 1.00 21.35 H new ATOM 0 HG SER A 46 -19.978 18.066 -3.889 1.00 71.21 H new ATOM 407 N LYS A 47 -17.539 15.602 -0.252 1.00 52.31 N ATOM 408 CA LYS A 47 -17.565 15.248 1.163 1.00 32.00 C ATOM 409 C LYS A 47 -16.210 15.507 1.813 1.00 25.31 C ATOM 410 O LYS A 47 -16.136 15.951 2.960 1.00 3.24 O ATOM 411 CB LYS A 47 -17.952 13.778 1.334 1.00 45.22 C ATOM 412 CG LYS A 47 -19.433 13.511 1.128 1.00 41.21 C ATOM 413 CD LYS A 47 -20.283 14.285 2.122 1.00 40.34 C ATOM 414 CE LYS A 47 -21.248 13.372 2.861 1.00 24.10 C ATOM 415 NZ LYS A 47 -22.619 13.949 2.927 1.00 44.25 N ATOM 0 H LYS A 47 -17.661 14.813 -0.886 1.00 52.31 H new ATOM 0 HA LYS A 47 -18.310 15.873 1.655 1.00 32.00 H new ATOM 0 HB2 LYS A 47 -17.381 13.176 0.627 1.00 45.22 H new ATOM 0 HB3 LYS A 47 -17.668 13.450 2.334 1.00 45.22 H new ATOM 0 HG2 LYS A 47 -19.716 13.788 0.113 1.00 41.21 H new ATOM 0 HG3 LYS A 47 -19.629 12.444 1.233 1.00 41.21 H new ATOM 0 HD2 LYS A 47 -19.636 14.790 2.840 1.00 40.34 H new ATOM 0 HD3 LYS A 47 -20.843 15.060 1.598 1.00 40.34 H new ATOM 0 HE2 LYS A 47 -21.285 12.404 2.362 1.00 24.10 H new ATOM 0 HE3 LYS A 47 -20.879 13.196 3.872 1.00 24.10 H new ATOM 0 HZ1 LYS A 47 -23.246 13.296 3.439 1.00 44.25 H new ATOM 0 HZ2 LYS A 47 -22.588 14.861 3.425 1.00 44.25 H new ATOM 0 HZ3 LYS A 47 -22.982 14.093 1.963 1.00 44.25 H new ATOM 429 N LEU A 48 -15.142 15.229 1.075 1.00 0.24 N ATOM 430 CA LEU A 48 -13.788 15.434 1.581 1.00 61.20 C ATOM 431 C LEU A 48 -13.391 16.904 1.494 1.00 42.21 C ATOM 432 O LEU A 48 -12.325 17.299 1.967 1.00 23.30 O ATOM 433 CB LEU A 48 -12.795 14.578 0.793 1.00 13.43 C ATOM 434 CG LEU A 48 -11.536 14.146 1.547 1.00 44.52 C ATOM 435 CD1 LEU A 48 -11.066 12.783 1.064 1.00 2.33 C ATOM 436 CD2 LEU A 48 -10.434 15.182 1.381 1.00 4.51 C ATOM 0 H LEU A 48 -15.186 14.861 0.125 1.00 0.24 H new ATOM 0 HA LEU A 48 -13.768 15.133 2.628 1.00 61.20 H new ATOM 0 HB2 LEU A 48 -13.312 13.683 0.447 1.00 13.43 H new ATOM 0 HB3 LEU A 48 -12.491 15.134 -0.094 1.00 13.43 H new ATOM 0 HG LEU A 48 -11.778 14.069 2.607 1.00 44.52 H new ATOM 0 HD11 LEU A 48 -10.170 12.492 1.612 1.00 2.33 H new ATOM 0 HD12 LEU A 48 -11.851 12.046 1.235 1.00 2.33 H new ATOM 0 HD13 LEU A 48 -10.840 12.832 -0.001 1.00 2.33 H new ATOM 0 HD21 LEU A 48 -9.546 14.859 1.924 1.00 4.51 H new ATOM 0 HD22 LEU A 48 -10.193 15.291 0.323 1.00 4.51 H new ATOM 0 HD23 LEU A 48 -10.772 16.140 1.777 1.00 4.51 H new ATOM 448 N LEU A 49 -14.257 17.710 0.890 1.00 1.22 N ATOM 449 CA LEU A 49 -13.997 19.138 0.743 1.00 22.31 C ATOM 450 C LEU A 49 -14.839 19.948 1.725 1.00 21.04 C ATOM 451 O LEU A 49 -14.370 20.932 2.297 1.00 33.35 O ATOM 452 CB LEU A 49 -14.293 19.586 -0.689 1.00 14.24 C ATOM 453 CG LEU A 49 -14.224 21.091 -0.950 1.00 14.42 C ATOM 454 CD1 LEU A 49 -12.838 21.626 -0.625 1.00 13.31 C ATOM 455 CD2 LEU A 49 -14.591 21.400 -2.394 1.00 64.13 C ATOM 0 H LEU A 49 -15.144 17.400 0.494 1.00 1.22 H new ATOM 0 HA LEU A 49 -12.944 19.315 0.962 1.00 22.31 H new ATOM 0 HB2 LEU A 49 -13.589 19.089 -1.357 1.00 14.24 H new ATOM 0 HB3 LEU A 49 -15.289 19.236 -0.959 1.00 14.24 H new ATOM 0 HG LEU A 49 -14.945 21.586 -0.299 1.00 14.42 H new ATOM 0 HD11 LEU A 49 -12.808 22.699 -0.817 1.00 13.31 H new ATOM 0 HD12 LEU A 49 -12.613 21.439 0.425 1.00 13.31 H new ATOM 0 HD13 LEU A 49 -12.099 21.125 -1.250 1.00 13.31 H new ATOM 0 HD21 LEU A 49 -14.536 22.476 -2.561 1.00 64.13 H new ATOM 0 HD22 LEU A 49 -13.895 20.893 -3.063 1.00 64.13 H new ATOM 0 HD23 LEU A 49 -15.605 21.053 -2.594 1.00 64.13 H new ATOM 467 N LEU A 50 -16.083 19.525 1.916 1.00 22.22 N ATOM 468 CA LEU A 50 -16.990 20.209 2.831 1.00 12.15 C ATOM 469 C LEU A 50 -16.633 19.904 4.283 1.00 64.21 C ATOM 470 O LEU A 50 -17.073 20.597 5.200 1.00 41.21 O ATOM 471 CB LEU A 50 -18.436 19.795 2.553 1.00 52.32 C ATOM 472 CG LEU A 50 -19.409 20.929 2.225 1.00 62.43 C ATOM 473 CD1 LEU A 50 -20.831 20.401 2.128 1.00 30.14 C ATOM 474 CD2 LEU A 50 -19.316 22.030 3.271 1.00 52.43 C ATOM 0 H LEU A 50 -16.487 18.712 1.450 1.00 22.22 H new ATOM 0 HA LEU A 50 -16.888 21.282 2.668 1.00 12.15 H new ATOM 0 HB2 LEU A 50 -18.437 19.090 1.721 1.00 52.32 H new ATOM 0 HB3 LEU A 50 -18.813 19.260 3.425 1.00 52.32 H new ATOM 0 HG LEU A 50 -19.134 21.350 1.258 1.00 62.43 H new ATOM 0 HD11 LEU A 50 -21.509 21.222 1.894 1.00 30.14 H new ATOM 0 HD12 LEU A 50 -20.887 19.649 1.341 1.00 30.14 H new ATOM 0 HD13 LEU A 50 -21.118 19.953 3.079 1.00 30.14 H new ATOM 0 HD21 LEU A 50 -20.015 22.828 3.022 1.00 52.43 H new ATOM 0 HD22 LEU A 50 -19.565 21.623 4.251 1.00 52.43 H new ATOM 0 HD23 LEU A 50 -18.302 22.429 3.290 1.00 52.43 H new ATOM 486 N ASN A 51 -15.830 18.864 4.482 1.00 73.41 N ATOM 487 CA ASN A 51 -15.412 18.468 5.823 1.00 22.20 C ATOM 488 C ASN A 51 -14.060 19.082 6.174 1.00 10.20 C ATOM 489 O ASN A 51 -13.363 18.605 7.069 1.00 2.33 O ATOM 490 CB ASN A 51 -15.334 16.944 5.925 1.00 60.44 C ATOM 491 CG ASN A 51 -16.665 16.322 6.302 1.00 52.20 C ATOM 492 OD1 ASN A 51 -16.904 15.997 7.465 1.00 50.43 O ATOM 493 ND2 ASN A 51 -17.539 16.152 5.316 1.00 53.10 N ATOM 0 H ASN A 51 -15.456 18.281 3.734 1.00 73.41 H new ATOM 0 HA ASN A 51 -16.154 18.836 6.532 1.00 22.20 H new ATOM 0 HB2 ASN A 51 -15.002 16.535 4.971 1.00 60.44 H new ATOM 0 HB3 ASN A 51 -14.584 16.670 6.667 1.00 60.44 H new ATOM 0 HD21 ASN A 51 -18.451 15.737 5.509 1.00 53.10 H new ATOM 0 HD22 ASN A 51 -17.298 16.436 4.366 1.00 53.10 H new ATOM 500 N GLY A 52 -13.695 20.144 5.462 1.00 21.34 N ATOM 501 CA GLY A 52 -12.428 20.807 5.714 1.00 23.12 C ATOM 502 C GLY A 52 -11.264 19.837 5.748 1.00 64.40 C ATOM 503 O GLY A 52 -10.339 19.994 6.546 1.00 20.35 O ATOM 0 H GLY A 52 -14.254 20.557 4.715 1.00 21.34 H new ATOM 0 HA2 GLY A 52 -12.252 21.554 4.940 1.00 23.12 H new ATOM 0 HA3 GLY A 52 -12.482 21.339 6.664 1.00 23.12 H new ATOM 507 N PHE A 53 -11.309 18.830 4.882 1.00 4.22 N ATOM 508 CA PHE A 53 -10.251 17.829 4.818 1.00 32.51 C ATOM 509 C PHE A 53 -9.543 17.869 3.467 1.00 13.43 C ATOM 510 O PHE A 53 -8.747 16.988 3.144 1.00 72.43 O ATOM 511 CB PHE A 53 -10.824 16.433 5.064 1.00 31.13 C ATOM 512 CG PHE A 53 -9.998 15.602 6.004 1.00 64.31 C ATOM 513 CD1 PHE A 53 -8.614 15.651 5.959 1.00 41.10 C ATOM 514 CD2 PHE A 53 -10.604 14.770 6.932 1.00 44.33 C ATOM 515 CE1 PHE A 53 -7.850 14.888 6.822 1.00 24.22 C ATOM 516 CE2 PHE A 53 -9.846 14.005 7.797 1.00 63.41 C ATOM 517 CZ PHE A 53 -8.468 14.062 7.741 1.00 3.33 C ATOM 0 H PHE A 53 -12.067 18.686 4.215 1.00 4.22 H new ATOM 0 HA PHE A 53 -9.523 18.058 5.596 1.00 32.51 H new ATOM 0 HB2 PHE A 53 -11.832 16.529 5.467 1.00 31.13 H new ATOM 0 HB3 PHE A 53 -10.910 15.911 4.111 1.00 31.13 H new ATOM 0 HD1 PHE A 53 -8.126 16.293 5.241 1.00 41.10 H new ATOM 0 HD2 PHE A 53 -11.682 14.719 6.979 1.00 44.33 H new ATOM 0 HE1 PHE A 53 -6.772 14.937 6.778 1.00 24.22 H new ATOM 0 HE2 PHE A 53 -10.331 13.363 8.517 1.00 63.41 H new ATOM 0 HZ PHE A 53 -7.874 13.462 8.414 1.00 3.33 H new ATOM 527 N ASP A 54 -9.843 18.897 2.680 1.00 43.25 N ATOM 528 CA ASP A 54 -9.237 19.054 1.363 1.00 25.30 C ATOM 529 C ASP A 54 -7.735 19.293 1.480 1.00 32.24 C ATOM 530 O ASP A 54 -6.999 19.174 0.500 1.00 35.14 O ATOM 531 CB ASP A 54 -9.893 20.213 0.611 1.00 54.31 C ATOM 532 CG ASP A 54 -9.299 21.556 0.988 1.00 72.24 C ATOM 533 OD1 ASP A 54 -9.697 22.108 2.035 1.00 75.13 O ATOM 534 OD2 ASP A 54 -8.437 22.057 0.234 1.00 65.04 O ATOM 0 H ASP A 54 -10.502 19.634 2.931 1.00 43.25 H new ATOM 0 HA ASP A 54 -9.397 18.132 0.805 1.00 25.30 H new ATOM 0 HB2 ASP A 54 -9.780 20.057 -0.462 1.00 54.31 H new ATOM 0 HB3 ASP A 54 -10.963 20.220 0.821 1.00 54.31 H new ATOM 539 N ASP A 55 -7.287 19.629 2.684 1.00 74.21 N ATOM 540 CA ASP A 55 -5.872 19.885 2.930 1.00 64.43 C ATOM 541 C ASP A 55 -5.026 18.678 2.535 1.00 73.45 C ATOM 542 O ASP A 55 -4.911 17.713 3.290 1.00 55.34 O ATOM 543 CB ASP A 55 -5.642 20.224 4.404 1.00 14.55 C ATOM 544 CG ASP A 55 -6.173 21.595 4.772 1.00 65.11 C ATOM 545 OD1 ASP A 55 -5.995 22.534 3.968 1.00 43.45 O ATOM 546 OD2 ASP A 55 -6.764 21.730 5.864 1.00 74.22 O ATOM 0 H ASP A 55 -7.883 19.731 3.506 1.00 74.21 H new ATOM 0 HA ASP A 55 -5.569 20.735 2.318 1.00 64.43 H new ATOM 0 HB2 ASP A 55 -6.125 19.471 5.027 1.00 14.55 H new ATOM 0 HB3 ASP A 55 -4.575 20.180 4.622 1.00 14.55 H new ATOM 551 N VAL A 56 -4.437 18.741 1.345 1.00 2.04 N ATOM 552 CA VAL A 56 -3.601 17.653 0.850 1.00 33.13 C ATOM 553 C VAL A 56 -2.352 17.485 1.708 1.00 42.44 C ATOM 554 O VAL A 56 -1.733 16.420 1.721 1.00 53.32 O ATOM 555 CB VAL A 56 -3.176 17.894 -0.612 1.00 31.43 C ATOM 556 CG1 VAL A 56 -2.238 16.794 -1.084 1.00 14.15 C ATOM 557 CG2 VAL A 56 -4.398 17.987 -1.512 1.00 54.40 C ATOM 0 H VAL A 56 -4.523 19.532 0.707 1.00 2.04 H new ATOM 0 HA VAL A 56 -4.200 16.744 0.903 1.00 33.13 H new ATOM 0 HB VAL A 56 -2.640 18.842 -0.665 1.00 31.43 H new ATOM 0 HG11 VAL A 56 -1.949 16.981 -2.118 1.00 14.15 H new ATOM 0 HG12 VAL A 56 -1.348 16.780 -0.455 1.00 14.15 H new ATOM 0 HG13 VAL A 56 -2.744 15.831 -1.018 1.00 14.15 H new ATOM 0 HG21 VAL A 56 -4.080 18.157 -2.541 1.00 54.40 H new ATOM 0 HG22 VAL A 56 -4.963 17.056 -1.456 1.00 54.40 H new ATOM 0 HG23 VAL A 56 -5.028 18.814 -1.185 1.00 54.40 H new ATOM 567 N HIS A 57 -1.987 18.541 2.426 1.00 51.41 N ATOM 568 CA HIS A 57 -0.811 18.510 3.290 1.00 40.15 C ATOM 569 C HIS A 57 -1.185 18.054 4.698 1.00 32.12 C ATOM 570 O HIS A 57 -0.402 18.203 5.637 1.00 2.24 O ATOM 571 CB HIS A 57 -0.156 19.890 3.346 1.00 5.31 C ATOM 572 CG HIS A 57 -1.089 20.980 3.775 1.00 63.24 C ATOM 573 ND1 HIS A 57 -1.316 21.298 5.098 1.00 24.20 N ATOM 574 CD2 HIS A 57 -1.854 21.828 3.050 1.00 24.11 C ATOM 575 CE1 HIS A 57 -2.181 22.294 5.166 1.00 23.40 C ATOM 576 NE2 HIS A 57 -2.523 22.634 3.937 1.00 2.32 N ATOM 0 H HIS A 57 -2.488 19.430 2.428 1.00 51.41 H new ATOM 0 HA HIS A 57 -0.101 17.797 2.871 1.00 40.15 H new ATOM 0 HB2 HIS A 57 0.688 19.854 4.034 1.00 5.31 H new ATOM 0 HB3 HIS A 57 0.245 20.133 2.362 1.00 5.31 H new ATOM 0 HD2 HIS A 57 -1.925 21.864 1.973 1.00 24.11 H new ATOM 0 HE1 HIS A 57 -2.546 22.752 6.073 1.00 23.40 H new ATOM 0 HE2 HIS A 57 -3.178 23.375 3.687 1.00 2.32 H new ATOM 584 N PHE A 58 -2.383 17.497 4.835 1.00 2.54 N ATOM 585 CA PHE A 58 -2.860 17.021 6.129 1.00 32.34 C ATOM 586 C PHE A 58 -3.297 15.562 6.044 1.00 21.42 C ATOM 587 O PHE A 58 -3.766 14.983 7.025 1.00 1.22 O ATOM 588 CB PHE A 58 -4.023 17.886 6.617 1.00 44.13 C ATOM 589 CG PHE A 58 -3.789 18.499 7.969 1.00 63.33 C ATOM 590 CD1 PHE A 58 -2.634 19.220 8.225 1.00 41.43 C ATOM 591 CD2 PHE A 58 -4.724 18.354 8.981 1.00 34.41 C ATOM 592 CE1 PHE A 58 -2.416 19.785 9.468 1.00 24.23 C ATOM 593 CE2 PHE A 58 -4.510 18.917 10.225 1.00 33.51 C ATOM 594 CZ PHE A 58 -3.355 19.634 10.468 1.00 25.44 C ATOM 0 H PHE A 58 -3.041 17.364 4.067 1.00 2.54 H new ATOM 0 HA PHE A 58 -2.038 17.095 6.841 1.00 32.34 H new ATOM 0 HB2 PHE A 58 -4.203 18.681 5.893 1.00 44.13 H new ATOM 0 HB3 PHE A 58 -4.927 17.278 6.654 1.00 44.13 H new ATOM 0 HD1 PHE A 58 -1.896 19.342 7.446 1.00 41.43 H new ATOM 0 HD2 PHE A 58 -5.629 17.795 8.796 1.00 34.41 H new ATOM 0 HE1 PHE A 58 -1.511 20.344 9.656 1.00 24.23 H new ATOM 0 HE2 PHE A 58 -5.246 18.796 11.007 1.00 33.51 H new ATOM 0 HZ PHE A 58 -3.187 20.076 11.439 1.00 25.44 H new ATOM 604 N LEU A 59 -3.142 14.972 4.863 1.00 73.52 N ATOM 605 CA LEU A 59 -3.521 13.580 4.647 1.00 21.03 C ATOM 606 C LEU A 59 -2.652 12.644 5.481 1.00 4.40 C ATOM 607 O LEU A 59 -3.161 11.782 6.196 1.00 70.34 O ATOM 608 CB LEU A 59 -3.399 13.222 3.164 1.00 12.42 C ATOM 609 CG LEU A 59 -4.503 13.758 2.253 1.00 71.50 C ATOM 610 CD1 LEU A 59 -4.138 13.548 0.791 1.00 21.32 C ATOM 611 CD2 LEU A 59 -5.832 13.088 2.572 1.00 33.44 C ATOM 0 H LEU A 59 -2.756 15.436 4.041 1.00 73.52 H new ATOM 0 HA LEU A 59 -4.558 13.458 4.960 1.00 21.03 H new ATOM 0 HB2 LEU A 59 -2.441 13.593 2.799 1.00 12.42 H new ATOM 0 HB3 LEU A 59 -3.376 12.136 3.073 1.00 12.42 H new ATOM 0 HG LEU A 59 -4.606 14.828 2.432 1.00 71.50 H new ATOM 0 HD11 LEU A 59 -4.936 13.936 0.158 1.00 21.32 H new ATOM 0 HD12 LEU A 59 -3.210 14.074 0.569 1.00 21.32 H new ATOM 0 HD13 LEU A 59 -4.007 12.483 0.598 1.00 21.32 H new ATOM 0 HD21 LEU A 59 -6.606 13.482 1.913 1.00 33.44 H new ATOM 0 HD22 LEU A 59 -5.742 12.012 2.423 1.00 33.44 H new ATOM 0 HD23 LEU A 59 -6.101 13.289 3.609 1.00 33.44 H new ATOM 623 N GLY A 60 -1.338 12.822 5.384 1.00 54.22 N ATOM 624 CA GLY A 60 -0.419 11.986 6.137 1.00 72.21 C ATOM 625 C GLY A 60 -0.341 12.382 7.598 1.00 1.35 C ATOM 626 O GLY A 60 0.086 11.591 8.440 1.00 11.54 O ATOM 0 H GLY A 60 -0.893 13.529 4.798 1.00 54.22 H new ATOM 0 HA2 GLY A 60 -0.734 10.945 6.062 1.00 72.21 H new ATOM 0 HA3 GLY A 60 0.574 12.051 5.692 1.00 72.21 H new ATOM 630 N SER A 61 -0.753 13.608 7.901 1.00 4.14 N ATOM 631 CA SER A 61 -0.722 14.109 9.270 1.00 1.23 C ATOM 632 C SER A 61 -1.977 13.689 10.030 1.00 33.14 C ATOM 633 O SER A 61 -1.901 12.963 11.022 1.00 43.52 O ATOM 634 CB SER A 61 -0.597 15.634 9.276 1.00 13.14 C ATOM 635 OG SER A 61 0.464 16.055 10.115 1.00 63.22 O ATOM 0 H SER A 61 -1.113 14.273 7.217 1.00 4.14 H new ATOM 0 HA SER A 61 0.147 13.678 9.768 1.00 1.23 H new ATOM 0 HB2 SER A 61 -0.426 15.992 8.261 1.00 13.14 H new ATOM 0 HB3 SER A 61 -1.532 16.077 9.617 1.00 13.14 H new ATOM 0 HG SER A 61 0.524 17.033 10.100 1.00 63.22 H new ATOM 641 N ASN A 62 -3.130 14.150 9.558 1.00 31.22 N ATOM 642 CA ASN A 62 -4.402 13.824 10.193 1.00 31.45 C ATOM 643 C ASN A 62 -4.544 12.316 10.381 1.00 73.55 C ATOM 644 O ASN A 62 -3.968 11.528 9.631 1.00 54.32 O ATOM 645 CB ASN A 62 -5.566 14.356 9.355 1.00 13.43 C ATOM 646 CG ASN A 62 -6.741 14.791 10.209 1.00 23.14 C ATOM 647 OD1 ASN A 62 -7.114 14.110 11.164 1.00 61.15 O ATOM 648 ND2 ASN A 62 -7.331 15.931 9.867 1.00 20.24 N ATOM 0 H ASN A 62 -3.210 14.751 8.738 1.00 31.22 H new ATOM 0 HA ASN A 62 -4.423 14.299 11.174 1.00 31.45 H new ATOM 0 HB2 ASN A 62 -5.223 15.200 8.756 1.00 13.43 H new ATOM 0 HB3 ASN A 62 -5.892 13.583 8.659 1.00 13.43 H new ATOM 0 HD21 ASN A 62 -8.127 16.274 10.404 1.00 20.24 H new ATOM 0 HD22 ASN A 62 -6.988 16.463 9.067 1.00 20.24 H new ATOM 655 N VAL A 63 -5.317 11.921 11.389 1.00 25.41 N ATOM 656 CA VAL A 63 -5.537 10.509 11.675 1.00 4.52 C ATOM 657 C VAL A 63 -5.986 9.758 10.426 1.00 61.11 C ATOM 658 O VAL A 63 -5.485 8.674 10.128 1.00 32.03 O ATOM 659 CB VAL A 63 -6.590 10.318 12.782 1.00 61.31 C ATOM 660 CG1 VAL A 63 -7.857 11.093 12.453 1.00 74.22 C ATOM 661 CG2 VAL A 63 -6.894 8.841 12.979 1.00 12.02 C ATOM 0 H VAL A 63 -5.801 12.560 12.020 1.00 25.41 H new ATOM 0 HA VAL A 63 -4.585 10.103 12.016 1.00 4.52 H new ATOM 0 HB VAL A 63 -6.186 10.709 13.716 1.00 61.31 H new ATOM 0 HG11 VAL A 63 -8.590 10.946 13.246 1.00 74.22 H new ATOM 0 HG12 VAL A 63 -7.623 12.154 12.367 1.00 74.22 H new ATOM 0 HG13 VAL A 63 -8.268 10.735 11.509 1.00 74.22 H new ATOM 0 HG21 VAL A 63 -7.640 8.725 13.765 1.00 12.02 H new ATOM 0 HG22 VAL A 63 -7.278 8.421 12.049 1.00 12.02 H new ATOM 0 HG23 VAL A 63 -5.982 8.317 13.264 1.00 12.02 H new ATOM 671 N MET A 64 -6.933 10.343 9.700 1.00 61.20 N ATOM 672 CA MET A 64 -7.449 9.730 8.482 1.00 3.10 C ATOM 673 C MET A 64 -7.759 8.253 8.705 1.00 70.24 C ATOM 674 O MET A 64 -7.250 7.389 7.994 1.00 33.41 O ATOM 675 CB MET A 64 -6.442 9.884 7.341 1.00 12.44 C ATOM 676 CG MET A 64 -6.522 11.229 6.638 1.00 21.14 C ATOM 677 SD MET A 64 -7.269 11.114 5.001 1.00 63.40 S ATOM 678 CE MET A 64 -9.008 11.228 5.414 1.00 12.42 C ATOM 0 H MET A 64 -7.358 11.240 9.934 1.00 61.20 H new ATOM 0 HA MET A 64 -8.373 10.241 8.213 1.00 3.10 H new ATOM 0 HB2 MET A 64 -5.435 9.749 7.735 1.00 12.44 H new ATOM 0 HB3 MET A 64 -6.608 9.091 6.611 1.00 12.44 H new ATOM 0 HG2 MET A 64 -7.102 11.920 7.250 1.00 21.14 H new ATOM 0 HG3 MET A 64 -5.520 11.647 6.547 1.00 21.14 H new ATOM 0 HE1 MET A 64 -9.605 10.860 4.580 1.00 12.42 H new ATOM 0 HE2 MET A 64 -9.212 10.626 6.300 1.00 12.42 H new ATOM 0 HE3 MET A 64 -9.267 12.268 5.614 1.00 12.42 H new ATOM 688 N GLU A 65 -8.597 7.972 9.699 1.00 11.45 N ATOM 689 CA GLU A 65 -8.973 6.600 10.016 1.00 22.43 C ATOM 690 C GLU A 65 -10.325 6.250 9.401 1.00 24.51 C ATOM 691 O GLU A 65 -10.944 7.074 8.729 1.00 55.23 O ATOM 692 CB GLU A 65 -9.021 6.397 11.531 1.00 74.14 C ATOM 693 CG GLU A 65 -7.902 5.518 12.064 1.00 45.31 C ATOM 694 CD GLU A 65 -8.391 4.147 12.489 1.00 75.44 C ATOM 695 OE1 GLU A 65 -8.946 4.032 13.602 1.00 62.30 O ATOM 696 OE2 GLU A 65 -8.218 3.187 11.708 1.00 64.44 O ATOM 0 H GLU A 65 -9.028 8.677 10.298 1.00 11.45 H new ATOM 0 HA GLU A 65 -8.218 5.937 9.592 1.00 22.43 H new ATOM 0 HB2 GLU A 65 -8.972 7.369 12.021 1.00 74.14 H new ATOM 0 HB3 GLU A 65 -9.980 5.953 11.799 1.00 74.14 H new ATOM 0 HG2 GLU A 65 -7.136 5.405 11.296 1.00 45.31 H new ATOM 0 HG3 GLU A 65 -7.431 6.011 12.914 1.00 45.31 H new ATOM 703 N GLU A 66 -10.776 5.022 9.638 1.00 13.11 N ATOM 704 CA GLU A 66 -12.054 4.563 9.106 1.00 23.52 C ATOM 705 C GLU A 66 -13.175 5.532 9.473 1.00 74.04 C ATOM 706 O GLU A 66 -13.792 6.141 8.600 1.00 23.44 O ATOM 707 CB GLU A 66 -12.380 3.165 9.636 1.00 2.44 C ATOM 708 CG GLU A 66 -13.808 2.726 9.359 1.00 3.43 C ATOM 709 CD GLU A 66 -14.640 2.617 10.621 1.00 41.24 C ATOM 710 OE1 GLU A 66 -14.229 1.879 11.541 1.00 43.30 O ATOM 711 OE2 GLU A 66 -15.702 3.270 10.691 1.00 4.50 O ATOM 0 H GLU A 66 -10.276 4.328 10.194 1.00 13.11 H new ATOM 0 HA GLU A 66 -11.973 4.522 8.020 1.00 23.52 H new ATOM 0 HB2 GLU A 66 -11.694 2.446 9.187 1.00 2.44 H new ATOM 0 HB3 GLU A 66 -12.204 3.143 10.712 1.00 2.44 H new ATOM 0 HG2 GLU A 66 -14.277 3.437 8.679 1.00 3.43 H new ATOM 0 HG3 GLU A 66 -13.796 1.761 8.852 1.00 3.43 H new ATOM 718 N GLN A 67 -13.432 5.667 10.770 1.00 72.24 N ATOM 719 CA GLN A 67 -14.479 6.560 11.253 1.00 45.32 C ATOM 720 C GLN A 67 -14.329 7.952 10.646 1.00 64.44 C ATOM 721 O GLN A 67 -15.315 8.660 10.442 1.00 22.22 O ATOM 722 CB GLN A 67 -14.439 6.649 12.779 1.00 34.34 C ATOM 723 CG GLN A 67 -15.757 6.286 13.443 1.00 20.25 C ATOM 724 CD GLN A 67 -15.831 4.823 13.834 1.00 13.13 C ATOM 725 OE1 GLN A 67 -15.042 4.346 14.651 1.00 43.45 O ATOM 726 NE2 GLN A 67 -16.781 4.101 13.252 1.00 40.24 N ATOM 0 H GLN A 67 -12.930 5.169 11.505 1.00 72.24 H new ATOM 0 HA GLN A 67 -15.441 6.151 10.946 1.00 45.32 H new ATOM 0 HB2 GLN A 67 -13.658 5.987 13.153 1.00 34.34 H new ATOM 0 HB3 GLN A 67 -14.163 7.663 13.069 1.00 34.34 H new ATOM 0 HG2 GLN A 67 -15.894 6.903 14.331 1.00 20.25 H new ATOM 0 HG3 GLN A 67 -16.577 6.519 12.764 1.00 20.25 H new ATOM 0 HE21 GLN A 67 -17.413 4.537 12.581 1.00 40.24 H new ATOM 0 HE22 GLN A 67 -16.878 3.111 13.476 1.00 40.24 H new ATOM 735 N ASP A 68 -13.090 8.337 10.361 1.00 4.04 N ATOM 736 CA ASP A 68 -12.811 9.645 9.778 1.00 33.33 C ATOM 737 C ASP A 68 -13.451 9.772 8.400 1.00 4.50 C ATOM 738 O ASP A 68 -14.071 10.788 8.082 1.00 73.34 O ATOM 739 CB ASP A 68 -11.301 9.870 9.677 1.00 2.30 C ATOM 740 CG ASP A 68 -10.921 11.328 9.845 1.00 73.53 C ATOM 741 OD1 ASP A 68 -11.834 12.180 9.877 1.00 32.30 O ATOM 742 OD2 ASP A 68 -9.711 11.617 9.944 1.00 64.33 O ATOM 0 H ASP A 68 -12.263 7.763 10.524 1.00 4.04 H new ATOM 0 HA ASP A 68 -13.240 10.406 10.429 1.00 33.33 H new ATOM 0 HB2 ASP A 68 -10.796 9.276 10.439 1.00 2.30 H new ATOM 0 HB3 ASP A 68 -10.947 9.514 8.709 1.00 2.30 H new ATOM 747 N LEU A 69 -13.295 8.736 7.583 1.00 54.14 N ATOM 748 CA LEU A 69 -13.857 8.731 6.236 1.00 21.05 C ATOM 749 C LEU A 69 -15.373 8.561 6.279 1.00 72.33 C ATOM 750 O LEU A 69 -16.081 8.988 5.368 1.00 32.02 O ATOM 751 CB LEU A 69 -13.230 7.611 5.405 1.00 63.04 C ATOM 752 CG LEU A 69 -11.728 7.395 5.594 1.00 52.11 C ATOM 753 CD1 LEU A 69 -11.177 6.493 4.501 1.00 43.12 C ATOM 754 CD2 LEU A 69 -10.994 8.729 5.607 1.00 20.54 C ATOM 0 H LEU A 69 -12.784 7.888 7.829 1.00 54.14 H new ATOM 0 HA LEU A 69 -13.631 9.690 5.771 1.00 21.05 H new ATOM 0 HB2 LEU A 69 -13.743 6.679 5.642 1.00 63.04 H new ATOM 0 HB3 LEU A 69 -13.417 7.819 4.352 1.00 63.04 H new ATOM 0 HG LEU A 69 -11.569 6.906 6.555 1.00 52.11 H new ATOM 0 HD11 LEU A 69 -10.107 6.351 4.652 1.00 43.12 H new ATOM 0 HD12 LEU A 69 -11.680 5.527 4.538 1.00 43.12 H new ATOM 0 HD13 LEU A 69 -11.348 6.954 3.528 1.00 43.12 H new ATOM 0 HD21 LEU A 69 -9.926 8.556 5.742 1.00 20.54 H new ATOM 0 HD22 LEU A 69 -11.161 9.245 4.662 1.00 20.54 H new ATOM 0 HD23 LEU A 69 -11.369 9.342 6.426 1.00 20.54 H new ATOM 766 N ARG A 70 -15.862 7.937 7.345 1.00 23.24 N ATOM 767 CA ARG A 70 -17.293 7.711 7.507 1.00 72.12 C ATOM 768 C ARG A 70 -17.998 8.987 7.958 1.00 55.23 C ATOM 769 O ARG A 70 -19.120 9.270 7.539 1.00 53.31 O ATOM 770 CB ARG A 70 -17.544 6.593 8.520 1.00 3.23 C ATOM 771 CG ARG A 70 -19.001 6.166 8.609 1.00 42.20 C ATOM 772 CD ARG A 70 -19.138 4.652 8.597 1.00 62.45 C ATOM 773 NE ARG A 70 -20.318 4.216 7.853 1.00 4.14 N ATOM 774 CZ ARG A 70 -20.709 2.949 7.773 1.00 70.41 C ATOM 775 NH1 ARG A 70 -20.021 1.999 8.388 1.00 24.21 N ATOM 776 NH2 ARG A 70 -21.794 2.632 7.077 1.00 34.32 N ATOM 0 H ARG A 70 -15.289 7.579 8.109 1.00 23.24 H new ATOM 0 HA ARG A 70 -17.699 7.414 6.540 1.00 72.12 H new ATOM 0 HB2 ARG A 70 -16.937 5.728 8.252 1.00 3.23 H new ATOM 0 HB3 ARG A 70 -17.211 6.924 9.504 1.00 3.23 H new ATOM 0 HG2 ARG A 70 -19.444 6.565 9.522 1.00 42.20 H new ATOM 0 HG3 ARG A 70 -19.557 6.590 7.773 1.00 42.20 H new ATOM 0 HD2 ARG A 70 -18.246 4.211 8.153 1.00 62.45 H new ATOM 0 HD3 ARG A 70 -19.199 4.285 9.622 1.00 62.45 H new ATOM 0 HE ARG A 70 -20.871 4.923 7.369 1.00 4.14 H new ATOM 0 HH11 ARG A 70 -19.188 2.239 8.925 1.00 24.21 H new ATOM 0 HH12 ARG A 70 -20.324 1.027 8.324 1.00 24.21 H new ATOM 0 HH21 ARG A 70 -22.327 3.361 6.604 1.00 34.32 H new ATOM 0 HH22 ARG A 70 -22.094 1.659 7.016 1.00 34.32 H new ATOM 790 N ASP A 71 -17.331 9.754 8.814 1.00 53.33 N ATOM 791 CA ASP A 71 -17.891 11.000 9.322 1.00 60.01 C ATOM 792 C ASP A 71 -18.022 12.032 8.206 1.00 72.41 C ATOM 793 O ASP A 71 -18.966 12.823 8.186 1.00 71.35 O ATOM 794 CB ASP A 71 -17.018 11.556 10.447 1.00 14.22 C ATOM 795 CG ASP A 71 -17.364 12.990 10.794 1.00 62.44 C ATOM 796 OD1 ASP A 71 -18.565 13.332 10.779 1.00 31.13 O ATOM 797 OD2 ASP A 71 -16.434 13.773 11.081 1.00 72.31 O ATOM 0 H ASP A 71 -16.401 9.534 9.171 1.00 53.33 H new ATOM 0 HA ASP A 71 -18.885 10.788 9.715 1.00 60.01 H new ATOM 0 HB2 ASP A 71 -17.133 10.933 11.334 1.00 14.22 H new ATOM 0 HB3 ASP A 71 -15.970 11.500 10.152 1.00 14.22 H new ATOM 802 N ILE A 72 -17.069 12.017 7.280 1.00 1.12 N ATOM 803 CA ILE A 72 -17.078 12.952 6.161 1.00 75.31 C ATOM 804 C ILE A 72 -18.117 12.551 5.118 1.00 44.42 C ATOM 805 O ILE A 72 -18.656 13.397 4.407 1.00 12.52 O ATOM 806 CB ILE A 72 -15.697 13.036 5.487 1.00 24.03 C ATOM 807 CG1 ILE A 72 -15.268 11.658 4.978 1.00 55.23 C ATOM 808 CG2 ILE A 72 -14.666 13.592 6.458 1.00 63.04 C ATOM 809 CD1 ILE A 72 -13.993 11.684 4.166 1.00 0.34 C ATOM 0 H ILE A 72 -16.282 11.369 7.282 1.00 1.12 H new ATOM 0 HA ILE A 72 -17.334 13.930 6.569 1.00 75.31 H new ATOM 0 HB ILE A 72 -15.766 13.712 4.635 1.00 24.03 H new ATOM 0 HG12 ILE A 72 -15.133 10.991 5.829 1.00 55.23 H new ATOM 0 HG13 ILE A 72 -16.069 11.239 4.369 1.00 55.23 H new ATOM 0 HG21 ILE A 72 -13.695 13.645 5.966 1.00 63.04 H new ATOM 0 HG22 ILE A 72 -14.967 14.590 6.776 1.00 63.04 H new ATOM 0 HG23 ILE A 72 -14.597 12.939 7.328 1.00 63.04 H new ATOM 0 HD11 ILE A 72 -13.750 10.673 3.838 1.00 0.34 H new ATOM 0 HD12 ILE A 72 -14.129 12.325 3.295 1.00 0.34 H new ATOM 0 HD13 ILE A 72 -13.179 12.073 4.779 1.00 0.34 H new ATOM 821 N GLY A 73 -18.393 11.253 5.035 1.00 1.12 N ATOM 822 CA GLY A 73 -19.368 10.763 4.078 1.00 1.33 C ATOM 823 C GLY A 73 -19.009 9.393 3.536 1.00 11.10 C ATOM 824 O GLY A 73 -19.883 8.550 3.332 1.00 73.00 O ATOM 0 H GLY A 73 -17.959 10.533 5.613 1.00 1.12 H new ATOM 0 HA2 GLY A 73 -20.348 10.717 4.553 1.00 1.33 H new ATOM 0 HA3 GLY A 73 -19.447 11.468 3.251 1.00 1.33 H new ATOM 828 N ILE A 74 -17.720 9.172 3.299 1.00 51.04 N ATOM 829 CA ILE A 74 -17.248 7.897 2.775 1.00 31.22 C ATOM 830 C ILE A 74 -17.563 6.757 3.738 1.00 75.21 C ATOM 831 O ILE A 74 -16.802 6.490 4.669 1.00 30.33 O ATOM 832 CB ILE A 74 -15.732 7.924 2.508 1.00 44.54 C ATOM 833 CG1 ILE A 74 -15.370 9.118 1.622 1.00 61.11 C ATOM 834 CG2 ILE A 74 -15.284 6.622 1.860 1.00 22.03 C ATOM 835 CD1 ILE A 74 -13.881 9.282 1.407 1.00 70.13 C ATOM 0 H ILE A 74 -16.984 9.860 3.462 1.00 51.04 H new ATOM 0 HA ILE A 74 -17.771 7.730 1.833 1.00 31.22 H new ATOM 0 HB ILE A 74 -15.212 8.030 3.460 1.00 44.54 H new ATOM 0 HG12 ILE A 74 -15.858 9.003 0.654 1.00 61.11 H new ATOM 0 HG13 ILE A 74 -15.766 10.028 2.073 1.00 61.11 H new ATOM 0 HG21 ILE A 74 -14.210 6.657 1.678 1.00 22.03 H new ATOM 0 HG22 ILE A 74 -15.512 5.788 2.523 1.00 22.03 H new ATOM 0 HG23 ILE A 74 -15.808 6.487 0.914 1.00 22.03 H new ATOM 0 HD11 ILE A 74 -13.699 10.147 0.770 1.00 70.13 H new ATOM 0 HD12 ILE A 74 -13.389 9.429 2.368 1.00 70.13 H new ATOM 0 HD13 ILE A 74 -13.482 8.388 0.928 1.00 70.13 H new ATOM 847 N SER A 75 -18.687 6.087 3.507 1.00 25.45 N ATOM 848 CA SER A 75 -19.103 4.977 4.356 1.00 13.40 C ATOM 849 C SER A 75 -19.045 3.657 3.592 1.00 74.40 C ATOM 850 O SER A 75 -19.684 2.677 3.974 1.00 20.24 O ATOM 851 CB SER A 75 -20.520 5.213 4.881 1.00 21.25 C ATOM 852 OG SER A 75 -21.428 5.437 3.817 1.00 33.10 O ATOM 0 H SER A 75 -19.326 6.293 2.739 1.00 25.45 H new ATOM 0 HA SER A 75 -18.415 4.919 5.200 1.00 13.40 H new ATOM 0 HB2 SER A 75 -20.844 4.350 5.464 1.00 21.25 H new ATOM 0 HB3 SER A 75 -20.524 6.071 5.553 1.00 21.25 H new ATOM 0 HG SER A 75 -22.327 5.583 4.179 1.00 33.10 H new ATOM 858 N ASP A 76 -18.273 3.642 2.511 1.00 53.52 N ATOM 859 CA ASP A 76 -18.129 2.443 1.692 1.00 32.34 C ATOM 860 C ASP A 76 -16.789 1.763 1.956 1.00 34.05 C ATOM 861 O ASP A 76 -15.795 2.405 2.296 1.00 20.20 O ATOM 862 CB ASP A 76 -18.253 2.795 0.209 1.00 33.23 C ATOM 863 CG ASP A 76 -19.610 2.433 -0.361 1.00 62.33 C ATOM 864 OD1 ASP A 76 -20.571 3.200 -0.140 1.00 10.22 O ATOM 865 OD2 ASP A 76 -19.712 1.383 -1.028 1.00 35.40 O ATOM 0 H ASP A 76 -17.738 4.445 2.181 1.00 53.52 H new ATOM 0 HA ASP A 76 -18.927 1.751 1.961 1.00 32.34 H new ATOM 0 HB2 ASP A 76 -18.080 3.863 0.076 1.00 33.23 H new ATOM 0 HB3 ASP A 76 -17.476 2.274 -0.351 1.00 33.23 H new ATOM 870 N PRO A 77 -16.760 0.432 1.797 1.00 11.41 N ATOM 871 CA PRO A 77 -15.549 -0.365 2.013 1.00 74.34 C ATOM 872 C PRO A 77 -14.491 -0.116 0.943 1.00 3.05 C ATOM 873 O PRO A 77 -13.316 0.075 1.252 1.00 54.31 O ATOM 874 CB PRO A 77 -16.055 -1.807 1.939 1.00 62.34 C ATOM 875 CG PRO A 77 -17.283 -1.736 1.099 1.00 3.44 C ATOM 876 CD PRO A 77 -17.907 -0.399 1.393 1.00 12.32 C ATOM 0 HA PRO A 77 -15.062 -0.117 2.956 1.00 74.34 H new ATOM 0 HB2 PRO A 77 -15.309 -2.466 1.494 1.00 62.34 H new ATOM 0 HB3 PRO A 77 -16.276 -2.200 2.931 1.00 62.34 H new ATOM 0 HG2 PRO A 77 -17.038 -1.829 0.041 1.00 3.44 H new ATOM 0 HG3 PRO A 77 -17.969 -2.548 1.340 1.00 3.44 H new ATOM 0 HD2 PRO A 77 -18.411 0.010 0.518 1.00 12.32 H new ATOM 0 HD3 PRO A 77 -18.652 -0.469 2.186 1.00 12.32 H new ATOM 884 N GLN A 78 -14.918 -0.119 -0.316 1.00 22.03 N ATOM 885 CA GLN A 78 -14.008 0.107 -1.432 1.00 20.20 C ATOM 886 C GLN A 78 -13.573 1.568 -1.492 1.00 31.22 C ATOM 887 O GLN A 78 -12.677 1.929 -2.256 1.00 34.23 O ATOM 888 CB GLN A 78 -14.671 -0.294 -2.750 1.00 23.11 C ATOM 889 CG GLN A 78 -15.988 0.421 -3.010 1.00 52.33 C ATOM 890 CD GLN A 78 -17.091 -0.525 -3.438 1.00 11.41 C ATOM 891 OE1 GLN A 78 -17.122 -0.987 -4.580 1.00 41.05 O ATOM 892 NE2 GLN A 78 -18.008 -0.820 -2.523 1.00 41.45 N ATOM 0 H GLN A 78 -15.888 -0.275 -0.588 1.00 22.03 H new ATOM 0 HA GLN A 78 -13.124 -0.511 -1.277 1.00 20.20 H new ATOM 0 HB2 GLN A 78 -13.985 -0.085 -3.571 1.00 23.11 H new ATOM 0 HB3 GLN A 78 -14.845 -1.370 -2.747 1.00 23.11 H new ATOM 0 HG2 GLN A 78 -16.296 0.947 -2.106 1.00 52.33 H new ATOM 0 HG3 GLN A 78 -15.841 1.175 -3.783 1.00 52.33 H new ATOM 0 HE21 GLN A 78 -17.945 -0.415 -1.589 1.00 41.45 H new ATOM 0 HE22 GLN A 78 -18.775 -1.451 -2.755 1.00 41.45 H new ATOM 901 N HIS A 79 -14.213 2.405 -0.682 1.00 40.31 N ATOM 902 CA HIS A 79 -13.892 3.827 -0.644 1.00 53.12 C ATOM 903 C HIS A 79 -13.069 4.165 0.597 1.00 14.42 C ATOM 904 O HIS A 79 -12.262 5.095 0.583 1.00 71.44 O ATOM 905 CB HIS A 79 -15.173 4.661 -0.662 1.00 4.55 C ATOM 906 CG HIS A 79 -16.021 4.431 -1.875 1.00 33.05 C ATOM 907 ND1 HIS A 79 -17.235 5.053 -2.074 1.00 23.33 N ATOM 908 CD2 HIS A 79 -15.821 3.643 -2.958 1.00 44.31 C ATOM 909 CE1 HIS A 79 -17.747 4.656 -3.225 1.00 34.04 C ATOM 910 NE2 HIS A 79 -16.908 3.801 -3.781 1.00 70.41 N ATOM 0 H HIS A 79 -14.957 2.123 -0.043 1.00 40.31 H new ATOM 0 HA HIS A 79 -13.300 4.064 -1.528 1.00 53.12 H new ATOM 0 HB2 HIS A 79 -15.758 4.432 0.229 1.00 4.55 H new ATOM 0 HB3 HIS A 79 -14.910 5.717 -0.608 1.00 4.55 H new ATOM 0 HD2 HIS A 79 -14.966 3.009 -3.140 1.00 44.31 H new ATOM 0 HE1 HIS A 79 -18.691 4.976 -3.641 1.00 34.04 H new ATOM 0 HE2 HIS A 79 -17.046 3.334 -4.677 1.00 70.41 H new ATOM 918 N ARG A 80 -13.281 3.405 1.666 1.00 4.22 N ATOM 919 CA ARG A 80 -12.559 3.625 2.914 1.00 30.13 C ATOM 920 C ARG A 80 -11.156 3.028 2.845 1.00 13.34 C ATOM 921 O ARG A 80 -10.194 3.621 3.332 1.00 23.11 O ATOM 922 CB ARG A 80 -13.328 3.013 4.087 1.00 5.54 C ATOM 923 CG ARG A 80 -14.057 4.038 4.939 1.00 32.10 C ATOM 924 CD ARG A 80 -14.706 3.394 6.153 1.00 61.34 C ATOM 925 NE ARG A 80 -15.633 2.328 5.778 1.00 63.42 N ATOM 926 CZ ARG A 80 -16.561 1.841 6.593 1.00 71.04 C ATOM 927 NH1 ARG A 80 -16.686 2.320 7.823 1.00 64.32 N ATOM 928 NH2 ARG A 80 -17.366 0.872 6.179 1.00 51.11 N ATOM 0 H ARG A 80 -13.946 2.632 1.694 1.00 4.22 H new ATOM 0 HA ARG A 80 -12.470 4.700 3.067 1.00 30.13 H new ATOM 0 HB2 ARG A 80 -14.051 2.294 3.701 1.00 5.54 H new ATOM 0 HB3 ARG A 80 -12.632 2.459 4.717 1.00 5.54 H new ATOM 0 HG2 ARG A 80 -13.356 4.806 5.265 1.00 32.10 H new ATOM 0 HG3 ARG A 80 -14.819 4.535 4.339 1.00 32.10 H new ATOM 0 HD2 ARG A 80 -13.932 2.989 6.805 1.00 61.34 H new ATOM 0 HD3 ARG A 80 -15.239 4.154 6.725 1.00 61.34 H new ATOM 0 HE ARG A 80 -15.563 1.937 4.839 1.00 63.42 H new ATOM 0 HH11 ARG A 80 -16.068 3.065 8.145 1.00 64.32 H new ATOM 0 HH12 ARG A 80 -17.400 1.944 8.447 1.00 64.32 H new ATOM 0 HH21 ARG A 80 -17.272 0.500 5.234 1.00 51.11 H new ATOM 0 HH22 ARG A 80 -18.079 0.498 6.806 1.00 51.11 H new ATOM 942 N ARG A 81 -11.050 1.853 2.235 1.00 52.33 N ATOM 943 CA ARG A 81 -9.765 1.175 2.103 1.00 13.14 C ATOM 944 C ARG A 81 -8.889 1.869 1.065 1.00 31.35 C ATOM 945 O ARG A 81 -7.681 2.016 1.254 1.00 21.33 O ATOM 946 CB ARG A 81 -9.974 -0.289 1.713 1.00 64.45 C ATOM 947 CG ARG A 81 -9.789 -1.260 2.869 1.00 51.20 C ATOM 948 CD ARG A 81 -8.341 -1.706 2.993 1.00 20.30 C ATOM 949 NE ARG A 81 -8.232 -3.071 3.504 1.00 44.34 N ATOM 950 CZ ARG A 81 -7.137 -3.814 3.385 1.00 62.31 C ATOM 951 NH1 ARG A 81 -6.065 -3.329 2.775 1.00 63.52 N ATOM 952 NH2 ARG A 81 -7.115 -5.047 3.876 1.00 72.44 N ATOM 0 H ARG A 81 -11.837 1.350 1.824 1.00 52.33 H new ATOM 0 HA ARG A 81 -9.259 1.218 3.068 1.00 13.14 H new ATOM 0 HB2 ARG A 81 -10.978 -0.408 1.307 1.00 64.45 H new ATOM 0 HB3 ARG A 81 -9.276 -0.547 0.917 1.00 64.45 H new ATOM 0 HG2 ARG A 81 -10.106 -0.786 3.798 1.00 51.20 H new ATOM 0 HG3 ARG A 81 -10.428 -2.131 2.721 1.00 51.20 H new ATOM 0 HD2 ARG A 81 -7.857 -1.644 2.018 1.00 20.30 H new ATOM 0 HD3 ARG A 81 -7.808 -1.026 3.657 1.00 20.30 H new ATOM 0 HE ARG A 81 -9.040 -3.475 3.977 1.00 44.34 H new ATOM 0 HH11 ARG A 81 -6.079 -2.382 2.395 1.00 63.52 H new ATOM 0 HH12 ARG A 81 -5.226 -3.902 2.685 1.00 63.52 H new ATOM 0 HH21 ARG A 81 -7.939 -5.424 4.345 1.00 72.44 H new ATOM 0 HH22 ARG A 81 -6.274 -5.617 3.785 1.00 72.44 H new ATOM 966 N LYS A 82 -9.505 2.291 -0.034 1.00 13.53 N ATOM 967 CA LYS A 82 -8.782 2.970 -1.104 1.00 64.41 C ATOM 968 C LYS A 82 -8.207 4.296 -0.615 1.00 20.04 C ATOM 969 O LYS A 82 -7.042 4.609 -0.864 1.00 33.00 O ATOM 970 CB LYS A 82 -9.707 3.212 -2.298 1.00 4.21 C ATOM 971 CG LYS A 82 -8.990 3.193 -3.637 1.00 41.51 C ATOM 972 CD LYS A 82 -9.932 2.816 -4.769 1.00 45.43 C ATOM 973 CE LYS A 82 -9.281 1.838 -5.734 1.00 33.41 C ATOM 974 NZ LYS A 82 -9.737 2.054 -7.135 1.00 53.50 N ATOM 0 H LYS A 82 -10.503 2.175 -0.208 1.00 13.53 H new ATOM 0 HA LYS A 82 -7.957 2.329 -1.416 1.00 64.41 H new ATOM 0 HB2 LYS A 82 -10.487 2.451 -2.302 1.00 4.21 H new ATOM 0 HB3 LYS A 82 -10.202 4.175 -2.174 1.00 4.21 H new ATOM 0 HG2 LYS A 82 -8.558 4.174 -3.833 1.00 41.51 H new ATOM 0 HG3 LYS A 82 -8.164 2.483 -3.598 1.00 41.51 H new ATOM 0 HD2 LYS A 82 -10.839 2.373 -4.357 1.00 45.43 H new ATOM 0 HD3 LYS A 82 -10.233 3.715 -5.308 1.00 45.43 H new ATOM 0 HE2 LYS A 82 -8.197 1.946 -5.684 1.00 33.41 H new ATOM 0 HE3 LYS A 82 -9.514 0.818 -5.429 1.00 33.41 H new ATOM 0 HZ1 LYS A 82 -9.270 1.368 -7.762 1.00 53.50 H new ATOM 0 HZ2 LYS A 82 -10.768 1.926 -7.188 1.00 53.50 H new ATOM 0 HZ3 LYS A 82 -9.492 3.019 -7.435 1.00 53.50 H new ATOM 988 N LEU A 83 -9.030 5.072 0.082 1.00 25.51 N ATOM 989 CA LEU A 83 -8.602 6.364 0.606 1.00 70.13 C ATOM 990 C LEU A 83 -7.508 6.191 1.655 1.00 75.12 C ATOM 991 O LEU A 83 -6.588 7.004 1.746 1.00 34.51 O ATOM 992 CB LEU A 83 -9.793 7.109 1.214 1.00 44.33 C ATOM 993 CG LEU A 83 -9.699 8.635 1.218 1.00 35.54 C ATOM 994 CD1 LEU A 83 -10.550 9.226 0.106 1.00 35.52 C ATOM 995 CD2 LEU A 83 -10.121 9.192 2.569 1.00 61.21 C ATOM 0 H LEU A 83 -9.997 4.829 0.297 1.00 25.51 H new ATOM 0 HA LEU A 83 -8.198 6.948 -0.221 1.00 70.13 H new ATOM 0 HB2 LEU A 83 -10.692 6.822 0.669 1.00 44.33 H new ATOM 0 HB3 LEU A 83 -9.921 6.770 2.242 1.00 44.33 H new ATOM 0 HG LEU A 83 -8.661 8.916 1.040 1.00 35.54 H new ATOM 0 HD11 LEU A 83 -10.470 10.313 0.125 1.00 35.52 H new ATOM 0 HD12 LEU A 83 -10.200 8.853 -0.857 1.00 35.52 H new ATOM 0 HD13 LEU A 83 -11.591 8.936 0.251 1.00 35.52 H new ATOM 0 HD21 LEU A 83 -10.048 10.279 2.553 1.00 61.21 H new ATOM 0 HD22 LEU A 83 -11.151 8.901 2.777 1.00 61.21 H new ATOM 0 HD23 LEU A 83 -9.468 8.796 3.346 1.00 61.21 H new ATOM 1007 N LEU A 84 -7.613 5.126 2.442 1.00 52.43 N ATOM 1008 CA LEU A 84 -6.630 4.845 3.482 1.00 3.44 C ATOM 1009 C LEU A 84 -5.308 4.391 2.873 1.00 72.44 C ATOM 1010 O LEU A 84 -4.240 4.621 3.442 1.00 40.35 O ATOM 1011 CB LEU A 84 -7.161 3.772 4.436 1.00 62.31 C ATOM 1012 CG LEU A 84 -7.570 4.254 5.827 1.00 2.22 C ATOM 1013 CD1 LEU A 84 -8.387 5.533 5.731 1.00 61.53 C ATOM 1014 CD2 LEU A 84 -8.354 3.173 6.557 1.00 42.04 C ATOM 0 H LEU A 84 -8.368 4.443 2.380 1.00 52.43 H new ATOM 0 HA LEU A 84 -6.454 5.765 4.040 1.00 3.44 H new ATOM 0 HB2 LEU A 84 -8.024 3.295 3.970 1.00 62.31 H new ATOM 0 HB3 LEU A 84 -6.395 3.005 4.550 1.00 62.31 H new ATOM 0 HG LEU A 84 -6.665 4.467 6.396 1.00 2.22 H new ATOM 0 HD11 LEU A 84 -8.669 5.861 6.732 1.00 61.53 H new ATOM 0 HD12 LEU A 84 -7.793 6.309 5.249 1.00 61.53 H new ATOM 0 HD13 LEU A 84 -9.286 5.347 5.143 1.00 61.53 H new ATOM 0 HD21 LEU A 84 -8.637 3.534 7.546 1.00 42.04 H new ATOM 0 HD22 LEU A 84 -9.252 2.929 5.989 1.00 42.04 H new ATOM 0 HD23 LEU A 84 -7.735 2.281 6.659 1.00 42.04 H new ATOM 1026 N GLN A 85 -5.385 3.747 1.714 1.00 74.24 N ATOM 1027 CA GLN A 85 -4.193 3.263 1.027 1.00 44.01 C ATOM 1028 C GLN A 85 -3.501 4.394 0.275 1.00 32.52 C ATOM 1029 O GLN A 85 -2.275 4.493 0.277 1.00 55.32 O ATOM 1030 CB GLN A 85 -4.560 2.138 0.056 1.00 61.43 C ATOM 1031 CG GLN A 85 -3.448 1.122 -0.144 1.00 71.24 C ATOM 1032 CD GLN A 85 -3.916 -0.118 -0.882 1.00 43.33 C ATOM 1033 OE1 GLN A 85 -4.917 -0.732 -0.513 1.00 34.44 O ATOM 1034 NE2 GLN A 85 -3.192 -0.491 -1.930 1.00 23.34 N ATOM 0 H GLN A 85 -6.261 3.548 1.230 1.00 74.24 H new ATOM 0 HA GLN A 85 -3.504 2.876 1.777 1.00 44.01 H new ATOM 0 HB2 GLN A 85 -5.448 1.625 0.426 1.00 61.43 H new ATOM 0 HB3 GLN A 85 -4.822 2.573 -0.909 1.00 61.43 H new ATOM 0 HG2 GLN A 85 -2.633 1.585 -0.700 1.00 71.24 H new ATOM 0 HG3 GLN A 85 -3.047 0.832 0.827 1.00 71.24 H new ATOM 0 HE21 GLN A 85 -2.369 0.049 -2.200 1.00 23.34 H new ATOM 0 HE22 GLN A 85 -3.458 -1.317 -2.466 1.00 23.34 H new ATOM 1043 N ALA A 86 -4.295 5.244 -0.367 1.00 13.42 N ATOM 1044 CA ALA A 86 -3.758 6.370 -1.122 1.00 23.11 C ATOM 1045 C ALA A 86 -3.308 7.491 -0.191 1.00 41.35 C ATOM 1046 O ALA A 86 -2.532 8.362 -0.582 1.00 54.52 O ATOM 1047 CB ALA A 86 -4.794 6.886 -2.110 1.00 11.45 C ATOM 0 H ALA A 86 -5.313 5.175 -0.380 1.00 13.42 H new ATOM 0 HA ALA A 86 -2.886 6.021 -1.676 1.00 23.11 H new ATOM 0 HB1 ALA A 86 -4.379 7.726 -2.666 1.00 11.45 H new ATOM 0 HB2 ALA A 86 -5.064 6.089 -2.803 1.00 11.45 H new ATOM 0 HB3 ALA A 86 -5.682 7.212 -1.569 1.00 11.45 H new ATOM 1053 N ALA A 87 -3.802 7.463 1.043 1.00 50.32 N ATOM 1054 CA ALA A 87 -3.450 8.477 2.029 1.00 1.44 C ATOM 1055 C ALA A 87 -2.169 8.103 2.767 1.00 72.32 C ATOM 1056 O ALA A 87 -1.411 8.974 3.193 1.00 20.43 O ATOM 1057 CB ALA A 87 -4.592 8.671 3.017 1.00 23.42 C ATOM 0 H ALA A 87 -4.447 6.749 1.383 1.00 50.32 H new ATOM 0 HA ALA A 87 -3.275 9.415 1.503 1.00 1.44 H new ATOM 0 HB1 ALA A 87 -4.316 9.431 3.748 1.00 23.42 H new ATOM 0 HB2 ALA A 87 -5.486 8.991 2.482 1.00 23.42 H new ATOM 0 HB3 ALA A 87 -4.793 7.731 3.530 1.00 23.42 H new ATOM 1063 N ARG A 88 -1.933 6.803 2.913 1.00 40.04 N ATOM 1064 CA ARG A 88 -0.745 6.315 3.600 1.00 15.24 C ATOM 1065 C ARG A 88 0.393 6.069 2.613 1.00 1.23 C ATOM 1066 O ARG A 88 1.551 5.930 3.006 1.00 31.43 O ATOM 1067 CB ARG A 88 -1.062 5.026 4.360 1.00 34.33 C ATOM 1068 CG ARG A 88 -1.164 5.214 5.865 1.00 20.20 C ATOM 1069 CD ARG A 88 -2.567 4.917 6.369 1.00 33.11 C ATOM 1070 NE ARG A 88 -2.551 4.269 7.678 1.00 14.11 N ATOM 1071 CZ ARG A 88 -3.592 4.255 8.504 1.00 23.21 C ATOM 1072 NH1 ARG A 88 -4.726 4.849 8.156 1.00 42.15 N ATOM 1073 NH2 ARG A 88 -3.501 3.645 9.678 1.00 35.20 N ATOM 0 H ARG A 88 -2.550 6.069 2.564 1.00 40.04 H new ATOM 0 HA ARG A 88 -0.428 7.079 4.310 1.00 15.24 H new ATOM 0 HB2 ARG A 88 -2.002 4.618 3.989 1.00 34.33 H new ATOM 0 HB3 ARG A 88 -0.288 4.289 4.146 1.00 34.33 H new ATOM 0 HG2 ARG A 88 -0.450 4.558 6.364 1.00 20.20 H new ATOM 0 HG3 ARG A 88 -0.892 6.237 6.124 1.00 20.20 H new ATOM 0 HD2 ARG A 88 -3.134 5.846 6.431 1.00 33.11 H new ATOM 0 HD3 ARG A 88 -3.082 4.276 5.653 1.00 33.11 H new ATOM 0 HE ARG A 88 -1.694 3.802 7.974 1.00 14.11 H new ATOM 0 HH11 ARG A 88 -4.800 5.318 7.253 1.00 42.15 H new ATOM 0 HH12 ARG A 88 -5.524 4.837 8.791 1.00 42.15 H new ATOM 0 HH21 ARG A 88 -2.631 3.186 9.948 1.00 35.20 H new ATOM 0 HH22 ARG A 88 -4.301 3.635 10.311 1.00 35.20 H new ATOM 1087 N SER A 89 0.053 6.019 1.329 1.00 60.43 N ATOM 1088 CA SER A 89 1.045 5.786 0.285 1.00 31.34 C ATOM 1089 C SER A 89 1.738 7.088 -0.106 1.00 64.31 C ATOM 1090 O SER A 89 2.705 7.086 -0.870 1.00 22.54 O ATOM 1091 CB SER A 89 0.384 5.159 -0.944 1.00 41.01 C ATOM 1092 OG SER A 89 0.217 3.761 -0.775 1.00 40.14 O ATOM 0 H SER A 89 -0.901 6.137 0.987 1.00 60.43 H new ATOM 0 HA SER A 89 1.795 5.099 0.677 1.00 31.34 H new ATOM 0 HB2 SER A 89 -0.585 5.626 -1.118 1.00 41.01 H new ATOM 0 HB3 SER A 89 0.993 5.352 -1.827 1.00 41.01 H new ATOM 0 HG SER A 89 -0.659 3.582 -0.374 1.00 40.14 H new