USER MOD reduce.3.24.130724 H: found=0, std=0, add=462, rem=0, adj=9 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 Set 1.1: A 78 GLN : amide:sc= -0.585 K(o=-4.6,f=-3.8) USER MOD Set 1.2: A 79 HIS : no HE2:sc= -4.01! C(o=-4.6!,f=-4!) 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= -0.847 K(o=-0.85,f=-0.32) USER MOD Single : A 43 GLN : amide:sc= -1.96 K(o=-2,f=-0.66) USER MOD Single : A 44 TYR OH : rot -70:sc= 0.123 USER MOD Single : A 46 SER OG : rot 180:sc= 0.0134 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 ASN : amide:sc= -3.05! C(o=-3.1!,f=-3.2!) USER MOD Single : A 57 HIS : no HD1:sc= -0.812 K(o=-0.81,f=-0.11) USER MOD Single : A 61 SER OG : rot 180:sc= 0 USER MOD Single : A 62 ASN : amide:sc= -3.02 K(o=-3,f=-1.3) USER MOD Single : A 64 MET CE :methyl 140:sc= -4.55! (180deg=-6.78!) USER MOD Single : A 67 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 75 SER OG : rot -70:sc= 0.229 USER MOD Single : A 82 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 85 GLN : amide:sc= -0.149 K(o=-0.15,f=-1.2!) USER MOD Single : A 89 SER OG : rot -15:sc= 0.54 USER MOD ----------------------------------------------------------------- ATOM 163 N SER A 31 -4.251 17.887 -6.710 1.00 15.30 N ATOM 164 CA SER A 31 -5.259 18.423 -5.803 1.00 20.14 C ATOM 165 C SER A 31 -6.229 17.331 -5.363 1.00 72.11 C ATOM 166 O SER A 31 -6.110 16.176 -5.773 1.00 2.02 O ATOM 167 CB SER A 31 -6.027 19.562 -6.476 1.00 15.13 C ATOM 168 OG SER A 31 -5.805 20.792 -5.808 1.00 35.43 O ATOM 0 HA SER A 31 -4.749 18.810 -4.920 1.00 20.14 H new ATOM 0 HB2 SER A 31 -5.716 19.649 -7.517 1.00 15.13 H new ATOM 0 HB3 SER A 31 -7.093 19.334 -6.479 1.00 15.13 H new ATOM 0 HG SER A 31 -6.305 21.504 -6.259 1.00 35.43 H new ATOM 174 N VAL A 32 -7.189 17.705 -4.523 1.00 21.10 N ATOM 175 CA VAL A 32 -8.181 16.758 -4.026 1.00 5.34 C ATOM 176 C VAL A 32 -8.925 16.087 -5.177 1.00 4.34 C ATOM 177 O VAL A 32 -8.987 14.861 -5.258 1.00 0.24 O ATOM 178 CB VAL A 32 -9.203 17.448 -3.103 1.00 43.33 C ATOM 179 CG1 VAL A 32 -10.265 16.460 -2.649 1.00 72.24 C ATOM 180 CG2 VAL A 32 -8.500 18.076 -1.909 1.00 3.55 C ATOM 0 H VAL A 32 -7.301 18.656 -4.172 1.00 21.10 H new ATOM 0 HA VAL A 32 -7.640 16.003 -3.456 1.00 5.34 H new ATOM 0 HB VAL A 32 -9.697 18.241 -3.664 1.00 43.33 H new ATOM 0 HG11 VAL A 32 -10.978 16.966 -1.998 1.00 72.24 H new ATOM 0 HG12 VAL A 32 -10.787 16.062 -3.519 1.00 72.24 H new ATOM 0 HG13 VAL A 32 -9.792 15.643 -2.104 1.00 72.24 H new ATOM 0 HG21 VAL A 32 -9.236 18.560 -1.266 1.00 3.55 H new ATOM 0 HG22 VAL A 32 -7.979 17.302 -1.345 1.00 3.55 H new ATOM 0 HG23 VAL A 32 -7.781 18.817 -2.258 1.00 3.55 H new ATOM 190 N GLY A 33 -9.488 16.900 -6.065 1.00 71.41 N ATOM 191 CA GLY A 33 -10.219 16.368 -7.199 1.00 1.03 C ATOM 192 C GLY A 33 -9.391 15.398 -8.019 1.00 4.54 C ATOM 193 O GLY A 33 -9.727 14.219 -8.123 1.00 23.33 O ATOM 0 H GLY A 33 -9.451 17.918 -6.019 1.00 71.41 H new ATOM 0 HA2 GLY A 33 -11.118 15.864 -6.844 1.00 1.03 H new ATOM 0 HA3 GLY A 33 -10.545 17.191 -7.835 1.00 1.03 H new ATOM 197 N GLU A 34 -8.308 15.897 -8.605 1.00 14.20 N ATOM 198 CA GLU A 34 -7.432 15.066 -9.423 1.00 2.12 C ATOM 199 C GLU A 34 -7.011 13.809 -8.666 1.00 53.45 C ATOM 200 O GLU A 34 -7.101 12.698 -9.188 1.00 72.43 O ATOM 201 CB GLU A 34 -6.192 15.856 -9.848 1.00 30.02 C ATOM 202 CG GLU A 34 -5.136 15.009 -10.536 1.00 30.44 C ATOM 203 CD GLU A 34 -5.648 14.356 -11.806 1.00 41.34 C ATOM 204 OE1 GLU A 34 -6.288 15.058 -12.616 1.00 13.54 O ATOM 205 OE2 GLU A 34 -5.410 13.143 -11.987 1.00 3.31 O ATOM 0 H GLU A 34 -8.016 16.871 -8.529 1.00 14.20 H new ATOM 0 HA GLU A 34 -7.986 14.766 -10.312 1.00 2.12 H new ATOM 0 HB2 GLU A 34 -6.496 16.659 -10.520 1.00 30.02 H new ATOM 0 HB3 GLU A 34 -5.752 16.326 -8.968 1.00 30.02 H new ATOM 0 HG2 GLU A 34 -4.274 15.632 -10.774 1.00 30.44 H new ATOM 0 HG3 GLU A 34 -4.790 14.237 -9.849 1.00 30.44 H new ATOM 212 N TRP A 35 -6.553 13.994 -7.433 1.00 34.44 N ATOM 213 CA TRP A 35 -6.118 12.876 -6.604 1.00 74.51 C ATOM 214 C TRP A 35 -7.188 11.791 -6.548 1.00 42.13 C ATOM 215 O TRP A 35 -6.929 10.631 -6.870 1.00 42.12 O ATOM 216 CB TRP A 35 -5.790 13.359 -5.191 1.00 72.25 C ATOM 217 CG TRP A 35 -5.507 12.243 -4.232 1.00 42.51 C ATOM 218 CD1 TRP A 35 -4.838 11.082 -4.499 1.00 34.01 C ATOM 219 CD2 TRP A 35 -5.886 12.181 -2.853 1.00 43.01 C ATOM 220 NE1 TRP A 35 -4.779 10.303 -3.370 1.00 22.00 N ATOM 221 CE2 TRP A 35 -5.413 10.954 -2.346 1.00 40.11 C ATOM 222 CE3 TRP A 35 -6.575 13.042 -1.996 1.00 34.34 C ATOM 223 CZ2 TRP A 35 -5.610 10.571 -1.021 1.00 54.43 C ATOM 224 CZ3 TRP A 35 -6.771 12.661 -0.682 1.00 62.41 C ATOM 225 CH2 TRP A 35 -6.289 11.434 -0.206 1.00 53.30 C ATOM 0 H TRP A 35 -6.473 14.907 -6.986 1.00 34.44 H new ATOM 0 HA TRP A 35 -5.220 12.452 -7.053 1.00 74.51 H new ATOM 0 HB2 TRP A 35 -4.925 14.021 -5.233 1.00 72.25 H new ATOM 0 HB3 TRP A 35 -6.625 13.950 -4.814 1.00 72.25 H new ATOM 0 HD1 TRP A 35 -4.417 10.816 -5.458 1.00 34.01 H new ATOM 0 HE1 TRP A 35 -4.335 9.387 -3.305 1.00 22.00 H new ATOM 0 HE3 TRP A 35 -6.949 13.990 -2.354 1.00 34.34 H new ATOM 0 HZ2 TRP A 35 -5.240 9.626 -0.651 1.00 54.43 H new ATOM 0 HZ3 TRP A 35 -7.304 13.319 -0.012 1.00 62.41 H new ATOM 0 HH2 TRP A 35 -6.457 11.164 0.826 1.00 53.30 H new ATOM 236 N LEU A 36 -8.393 12.175 -6.138 1.00 32.21 N ATOM 237 CA LEU A 36 -9.504 11.235 -6.041 1.00 63.31 C ATOM 238 C LEU A 36 -9.897 10.712 -7.419 1.00 40.04 C ATOM 239 O LEU A 36 -10.386 9.591 -7.550 1.00 0.32 O ATOM 240 CB LEU A 36 -10.706 11.904 -5.374 1.00 64.11 C ATOM 241 CG LEU A 36 -10.474 12.455 -3.967 1.00 54.14 C ATOM 242 CD1 LEU A 36 -11.463 13.568 -3.658 1.00 32.45 C ATOM 243 CD2 LEU A 36 -10.580 11.343 -2.933 1.00 61.13 C ATOM 0 H LEU A 36 -8.625 13.131 -5.868 1.00 32.21 H new ATOM 0 HA LEU A 36 -9.182 10.391 -5.432 1.00 63.31 H new ATOM 0 HB2 LEU A 36 -11.041 12.722 -6.012 1.00 64.11 H new ATOM 0 HB3 LEU A 36 -11.520 11.181 -5.329 1.00 64.11 H new ATOM 0 HG LEU A 36 -9.467 12.870 -3.923 1.00 54.14 H new ATOM 0 HD11 LEU A 36 -11.282 13.947 -2.652 1.00 32.45 H new ATOM 0 HD12 LEU A 36 -11.338 14.376 -4.378 1.00 32.45 H new ATOM 0 HD13 LEU A 36 -12.479 13.180 -3.722 1.00 32.45 H new ATOM 0 HD21 LEU A 36 -10.412 11.754 -1.938 1.00 61.13 H new ATOM 0 HD22 LEU A 36 -11.574 10.897 -2.978 1.00 61.13 H new ATOM 0 HD23 LEU A 36 -9.830 10.580 -3.141 1.00 61.13 H new ATOM 255 N GLU A 37 -9.678 11.532 -8.442 1.00 14.23 N ATOM 256 CA GLU A 37 -10.009 11.150 -9.810 1.00 44.15 C ATOM 257 C GLU A 37 -9.108 10.016 -10.291 1.00 3.12 C ATOM 258 O GLU A 37 -9.502 9.214 -11.137 1.00 3.23 O ATOM 259 CB GLU A 37 -9.876 12.354 -10.744 1.00 0.32 C ATOM 260 CG GLU A 37 -11.194 12.802 -11.352 1.00 25.55 C ATOM 261 CD GLU A 37 -11.222 12.655 -12.861 1.00 54.15 C ATOM 262 OE1 GLU A 37 -10.362 13.260 -13.533 1.00 72.55 O ATOM 263 OE2 GLU A 37 -12.105 11.932 -13.369 1.00 22.41 O ATOM 0 H GLU A 37 -9.273 12.464 -8.350 1.00 14.23 H new ATOM 0 HA GLU A 37 -11.041 10.801 -9.824 1.00 44.15 H new ATOM 0 HB2 GLU A 37 -9.440 13.186 -10.191 1.00 0.32 H new ATOM 0 HB3 GLU A 37 -9.181 12.106 -11.546 1.00 0.32 H new ATOM 0 HG2 GLU A 37 -12.006 12.218 -10.919 1.00 25.55 H new ATOM 0 HG3 GLU A 37 -11.375 13.844 -11.089 1.00 25.55 H new ATOM 270 N SER A 38 -7.898 9.957 -9.746 1.00 41.52 N ATOM 271 CA SER A 38 -6.939 8.924 -10.122 1.00 43.50 C ATOM 272 C SER A 38 -7.353 7.568 -9.559 1.00 44.21 C ATOM 273 O SER A 38 -6.948 6.523 -10.069 1.00 32.52 O ATOM 274 CB SER A 38 -5.541 9.291 -9.623 1.00 63.23 C ATOM 275 OG SER A 38 -4.544 8.557 -10.314 1.00 32.02 O ATOM 0 H SER A 38 -7.558 10.612 -9.042 1.00 41.52 H new ATOM 0 HA SER A 38 -6.922 8.856 -11.210 1.00 43.50 H new ATOM 0 HB2 SER A 38 -5.371 10.359 -9.760 1.00 63.23 H new ATOM 0 HB3 SER A 38 -5.469 9.091 -8.554 1.00 63.23 H new ATOM 0 HG SER A 38 -3.659 8.811 -9.978 1.00 32.02 H new ATOM 281 N ILE A 39 -8.161 7.594 -8.506 1.00 24.35 N ATOM 282 CA ILE A 39 -8.631 6.367 -7.873 1.00 60.42 C ATOM 283 C ILE A 39 -10.086 6.086 -8.231 1.00 1.15 C ATOM 284 O ILE A 39 -10.559 4.957 -8.111 1.00 3.33 O ATOM 285 CB ILE A 39 -8.496 6.436 -6.340 1.00 4.50 C ATOM 286 CG1 ILE A 39 -9.385 7.547 -5.778 1.00 20.12 C ATOM 287 CG2 ILE A 39 -7.043 6.662 -5.946 1.00 42.04 C ATOM 288 CD1 ILE A 39 -9.457 7.556 -4.266 1.00 5.35 C ATOM 0 H ILE A 39 -8.505 8.451 -8.072 1.00 24.35 H new ATOM 0 HA ILE A 39 -8.004 5.559 -8.249 1.00 60.42 H new ATOM 0 HB ILE A 39 -8.823 5.486 -5.918 1.00 4.50 H new ATOM 0 HG12 ILE A 39 -9.009 8.511 -6.122 1.00 20.12 H new ATOM 0 HG13 ILE A 39 -10.392 7.435 -6.181 1.00 20.12 H new ATOM 0 HG21 ILE A 39 -6.964 6.709 -4.860 1.00 42.04 H new ATOM 0 HG22 ILE A 39 -6.433 5.840 -6.320 1.00 42.04 H new ATOM 0 HG23 ILE A 39 -6.691 7.600 -6.376 1.00 42.04 H new ATOM 0 HD11 ILE A 39 -10.104 8.369 -3.937 1.00 5.35 H new ATOM 0 HD12 ILE A 39 -9.861 6.606 -3.915 1.00 5.35 H new ATOM 0 HD13 ILE A 39 -8.458 7.699 -3.855 1.00 5.35 H new ATOM 300 N GLY A 40 -10.791 7.122 -8.675 1.00 71.22 N ATOM 301 CA GLY A 40 -12.185 6.966 -9.047 1.00 52.30 C ATOM 302 C GLY A 40 -13.130 7.335 -7.920 1.00 71.13 C ATOM 303 O GLY A 40 -14.275 6.880 -7.885 1.00 33.14 O ATOM 0 H GLY A 40 -10.422 8.067 -8.784 1.00 71.22 H new ATOM 0 HA2 GLY A 40 -12.398 7.590 -9.915 1.00 52.30 H new ATOM 0 HA3 GLY A 40 -12.365 5.933 -9.345 1.00 52.30 H new ATOM 307 N LEU A 41 -12.652 8.159 -6.994 1.00 43.40 N ATOM 308 CA LEU A 41 -13.462 8.587 -5.859 1.00 52.32 C ATOM 309 C LEU A 41 -13.703 10.092 -5.898 1.00 52.54 C ATOM 310 O LEU A 41 -14.157 10.684 -4.919 1.00 74.32 O ATOM 311 CB LEU A 41 -12.778 8.202 -4.546 1.00 71.33 C ATOM 312 CG LEU A 41 -13.708 7.880 -3.375 1.00 41.42 C ATOM 313 CD1 LEU A 41 -14.558 6.659 -3.689 1.00 31.25 C ATOM 314 CD2 LEU A 41 -12.904 7.658 -2.101 1.00 14.14 C ATOM 0 H LEU A 41 -11.708 8.544 -7.007 1.00 43.40 H new ATOM 0 HA LEU A 41 -14.426 8.082 -5.921 1.00 52.32 H new ATOM 0 HB2 LEU A 41 -12.144 7.334 -4.730 1.00 71.33 H new ATOM 0 HB3 LEU A 41 -12.121 9.019 -4.248 1.00 71.33 H new ATOM 0 HG LEU A 41 -14.372 8.730 -3.219 1.00 41.42 H new ATOM 0 HD11 LEU A 41 -15.213 6.445 -2.845 1.00 31.25 H new ATOM 0 HD12 LEU A 41 -15.161 6.854 -4.576 1.00 31.25 H new ATOM 0 HD13 LEU A 41 -13.910 5.802 -3.872 1.00 31.25 H new ATOM 0 HD21 LEU A 41 -13.582 7.430 -1.278 1.00 14.14 H new ATOM 0 HD22 LEU A 41 -12.216 6.825 -2.246 1.00 14.14 H new ATOM 0 HD23 LEU A 41 -12.338 8.560 -1.866 1.00 14.14 H new ATOM 326 N GLN A 42 -13.396 10.706 -7.037 1.00 45.22 N ATOM 327 CA GLN A 42 -13.580 12.143 -7.205 1.00 5.41 C ATOM 328 C GLN A 42 -15.020 12.546 -6.899 1.00 10.21 C ATOM 329 O GLN A 42 -15.292 13.696 -6.560 1.00 21.41 O ATOM 330 CB GLN A 42 -13.211 12.563 -8.628 1.00 41.24 C ATOM 331 CG GLN A 42 -12.808 14.024 -8.745 1.00 13.20 C ATOM 332 CD GLN A 42 -13.706 14.804 -9.685 1.00 4.11 C ATOM 333 OE1 GLN A 42 -13.229 15.548 -10.543 1.00 55.42 O ATOM 334 NE2 GLN A 42 -15.014 14.636 -9.530 1.00 33.04 N ATOM 0 H GLN A 42 -13.019 10.231 -7.857 1.00 45.22 H new ATOM 0 HA GLN A 42 -12.922 12.653 -6.502 1.00 5.41 H new ATOM 0 HB2 GLN A 42 -12.390 11.939 -8.981 1.00 41.24 H new ATOM 0 HB3 GLN A 42 -14.060 12.375 -9.285 1.00 41.24 H new ATOM 0 HG2 GLN A 42 -12.835 14.484 -7.757 1.00 13.20 H new ATOM 0 HG3 GLN A 42 -11.778 14.086 -9.098 1.00 13.20 H new ATOM 0 HE21 GLN A 42 -15.365 14.009 -8.806 1.00 33.04 H new ATOM 0 HE22 GLN A 42 -15.667 15.133 -10.135 1.00 33.04 H new ATOM 343 N GLN A 43 -15.936 11.591 -7.024 1.00 23.01 N ATOM 344 CA GLN A 43 -17.347 11.848 -6.763 1.00 42.31 C ATOM 345 C GLN A 43 -17.573 12.203 -5.297 1.00 31.15 C ATOM 346 O GLN A 43 -18.441 13.013 -4.971 1.00 2.15 O ATOM 347 CB GLN A 43 -18.187 10.626 -7.140 1.00 30.54 C ATOM 348 CG GLN A 43 -17.846 9.382 -6.338 1.00 13.14 C ATOM 349 CD GLN A 43 -17.637 8.162 -7.213 1.00 4.30 C ATOM 350 OE1 GLN A 43 -18.265 8.022 -8.263 1.00 75.43 O ATOM 351 NE2 GLN A 43 -16.750 7.271 -6.786 1.00 32.55 N ATOM 0 H GLN A 43 -15.726 10.633 -7.304 1.00 23.01 H new ATOM 0 HA GLN A 43 -17.656 12.696 -7.375 1.00 42.31 H new ATOM 0 HB2 GLN A 43 -19.241 10.862 -6.997 1.00 30.54 H new ATOM 0 HB3 GLN A 43 -18.049 10.414 -8.200 1.00 30.54 H new ATOM 0 HG2 GLN A 43 -16.943 9.566 -5.756 1.00 13.14 H new ATOM 0 HG3 GLN A 43 -18.648 9.182 -5.627 1.00 13.14 H new ATOM 0 HE21 GLN A 43 -16.252 7.427 -5.910 1.00 32.55 H new ATOM 0 HE22 GLN A 43 -16.567 6.431 -7.334 1.00 32.55 H new ATOM 360 N TYR A 44 -16.787 11.593 -4.418 1.00 53.33 N ATOM 361 CA TYR A 44 -16.904 11.843 -2.986 1.00 21.31 C ATOM 362 C TYR A 44 -16.054 13.039 -2.571 1.00 21.55 C ATOM 363 O TYR A 44 -15.929 13.343 -1.385 1.00 1.25 O ATOM 364 CB TYR A 44 -16.481 10.604 -2.194 1.00 62.50 C ATOM 365 CG TYR A 44 -17.611 9.969 -1.415 1.00 71.52 C ATOM 366 CD1 TYR A 44 -18.450 10.737 -0.618 1.00 74.53 C ATOM 367 CD2 TYR A 44 -17.839 8.599 -1.477 1.00 40.54 C ATOM 368 CE1 TYR A 44 -19.482 10.161 0.096 1.00 74.14 C ATOM 369 CE2 TYR A 44 -18.870 8.015 -0.768 1.00 14.14 C ATOM 370 CZ TYR A 44 -19.689 8.799 0.017 1.00 22.33 C ATOM 371 OH TYR A 44 -20.718 8.221 0.726 1.00 21.24 O ATOM 0 H TYR A 44 -16.062 10.922 -4.671 1.00 53.33 H new ATOM 0 HA TYR A 44 -17.948 12.068 -2.767 1.00 21.31 H new ATOM 0 HB2 TYR A 44 -16.066 9.867 -2.882 1.00 62.50 H new ATOM 0 HB3 TYR A 44 -15.684 10.879 -1.503 1.00 62.50 H new ATOM 0 HD1 TYR A 44 -18.292 11.804 -0.556 1.00 74.53 H new ATOM 0 HD2 TYR A 44 -17.199 7.981 -2.090 1.00 40.54 H new ATOM 0 HE1 TYR A 44 -20.123 10.773 0.713 1.00 74.14 H new ATOM 0 HE2 TYR A 44 -19.034 6.949 -0.828 1.00 14.14 H new ATOM 0 HH TYR A 44 -20.513 8.252 1.684 1.00 21.24 H new ATOM 381 N GLU A 45 -15.472 13.714 -3.558 1.00 23.43 N ATOM 382 CA GLU A 45 -14.633 14.879 -3.295 1.00 45.35 C ATOM 383 C GLU A 45 -15.373 15.899 -2.435 1.00 61.44 C ATOM 384 O GLU A 45 -14.807 16.467 -1.501 1.00 44.32 O ATOM 385 CB GLU A 45 -14.195 15.526 -4.611 1.00 32.34 C ATOM 386 CG GLU A 45 -13.490 16.859 -4.427 1.00 42.53 C ATOM 387 CD GLU A 45 -12.951 17.418 -5.730 1.00 53.30 C ATOM 388 OE1 GLU A 45 -13.209 16.809 -6.789 1.00 31.32 O ATOM 389 OE2 GLU A 45 -12.273 18.465 -5.689 1.00 53.20 O ATOM 0 H GLU A 45 -15.566 13.475 -4.545 1.00 23.43 H new ATOM 0 HA GLU A 45 -13.750 14.544 -2.751 1.00 45.35 H new ATOM 0 HB2 GLU A 45 -13.530 14.842 -5.139 1.00 32.34 H new ATOM 0 HB3 GLU A 45 -15.070 15.672 -5.244 1.00 32.34 H new ATOM 0 HG2 GLU A 45 -14.184 17.576 -3.988 1.00 42.53 H new ATOM 0 HG3 GLU A 45 -12.669 16.737 -3.721 1.00 42.53 H new ATOM 396 N SER A 46 -16.642 16.129 -2.758 1.00 74.45 N ATOM 397 CA SER A 46 -17.458 17.083 -2.018 1.00 53.41 C ATOM 398 C SER A 46 -17.394 16.809 -0.519 1.00 2.32 C ATOM 399 O SER A 46 -17.337 17.733 0.292 1.00 40.42 O ATOM 400 CB SER A 46 -18.911 17.023 -2.496 1.00 21.35 C ATOM 401 OG SER A 46 -19.296 15.691 -2.791 1.00 71.21 O ATOM 0 H SER A 46 -17.127 15.667 -3.528 1.00 74.45 H new ATOM 0 HA SER A 46 -17.061 18.081 -2.204 1.00 53.41 H new ATOM 0 HB2 SER A 46 -19.567 17.433 -1.728 1.00 21.35 H new ATOM 0 HB3 SER A 46 -19.031 17.645 -3.383 1.00 21.35 H new ATOM 0 HG SER A 46 -20.228 15.679 -3.092 1.00 71.21 H new ATOM 407 N LYS A 47 -17.400 15.530 -0.158 1.00 52.31 N ATOM 408 CA LYS A 47 -17.341 15.130 1.243 1.00 32.00 C ATOM 409 C LYS A 47 -15.984 15.476 1.850 1.00 25.31 C ATOM 410 O LYS A 47 -15.899 15.886 3.008 1.00 3.24 O ATOM 411 CB LYS A 47 -17.604 13.629 1.377 1.00 45.22 C ATOM 412 CG LYS A 47 -19.072 13.280 1.541 1.00 41.21 C ATOM 413 CD LYS A 47 -19.877 13.665 0.311 1.00 40.34 C ATOM 414 CE LYS A 47 -20.477 15.056 0.449 1.00 24.10 C ATOM 415 NZ LYS A 47 -21.927 15.071 0.114 1.00 44.25 N ATOM 0 H LYS A 47 -17.445 14.753 -0.817 1.00 52.31 H new ATOM 0 HA LYS A 47 -18.112 15.677 1.785 1.00 32.00 H new ATOM 0 HB2 LYS A 47 -17.215 13.121 0.495 1.00 45.22 H new ATOM 0 HB3 LYS A 47 -17.051 13.247 2.235 1.00 45.22 H new ATOM 0 HG2 LYS A 47 -19.174 12.210 1.724 1.00 41.21 H new ATOM 0 HG3 LYS A 47 -19.473 13.793 2.415 1.00 41.21 H new ATOM 0 HD2 LYS A 47 -19.236 13.630 -0.570 1.00 40.34 H new ATOM 0 HD3 LYS A 47 -20.674 12.938 0.154 1.00 40.34 H new ATOM 0 HE2 LYS A 47 -20.337 15.412 1.470 1.00 24.10 H new ATOM 0 HE3 LYS A 47 -19.946 15.747 -0.206 1.00 24.10 H new ATOM 0 HZ1 LYS A 47 -22.298 16.037 0.220 1.00 44.25 H new ATOM 0 HZ2 LYS A 47 -22.060 14.755 -0.868 1.00 44.25 H new ATOM 0 HZ3 LYS A 47 -22.438 14.431 0.755 1.00 44.25 H new ATOM 429 N LEU A 48 -14.929 15.311 1.060 1.00 0.24 N ATOM 430 CA LEU A 48 -13.576 15.608 1.520 1.00 61.20 C ATOM 431 C LEU A 48 -13.295 17.105 1.451 1.00 42.21 C ATOM 432 O LEU A 48 -12.244 17.571 1.895 1.00 23.30 O ATOM 433 CB LEU A 48 -12.552 14.845 0.679 1.00 13.43 C ATOM 434 CG LEU A 48 -11.314 14.342 1.423 1.00 44.52 C ATOM 435 CD1 LEU A 48 -10.957 12.933 0.973 1.00 2.33 C ATOM 436 CD2 LEU A 48 -10.140 15.286 1.204 1.00 4.51 C ATOM 0 H LEU A 48 -14.984 14.974 0.099 1.00 0.24 H new ATOM 0 HA LEU A 48 -13.493 15.289 2.559 1.00 61.20 H new ATOM 0 HB2 LEU A 48 -13.051 13.989 0.224 1.00 13.43 H new ATOM 0 HB3 LEU A 48 -12.224 15.493 -0.134 1.00 13.43 H new ATOM 0 HG LEU A 48 -11.540 14.316 2.489 1.00 44.52 H new ATOM 0 HD11 LEU A 48 -10.074 12.591 1.513 1.00 2.33 H new ATOM 0 HD12 LEU A 48 -11.791 12.263 1.180 1.00 2.33 H new ATOM 0 HD13 LEU A 48 -10.750 12.934 -0.097 1.00 2.33 H new ATOM 0 HD21 LEU A 48 -9.268 14.913 1.741 1.00 4.51 H new ATOM 0 HD22 LEU A 48 -9.914 15.344 0.139 1.00 4.51 H new ATOM 0 HD23 LEU A 48 -10.397 16.278 1.575 1.00 4.51 H new ATOM 448 N LEU A 49 -14.239 17.855 0.895 1.00 1.22 N ATOM 449 CA LEU A 49 -14.094 19.302 0.771 1.00 22.31 C ATOM 450 C LEU A 49 -14.958 20.026 1.798 1.00 21.04 C ATOM 451 O LEU A 49 -14.532 21.016 2.395 1.00 33.35 O ATOM 452 CB LEU A 49 -14.473 19.753 -0.641 1.00 14.24 C ATOM 453 CG LEU A 49 -14.510 21.262 -0.876 1.00 14.42 C ATOM 454 CD1 LEU A 49 -13.219 21.908 -0.396 1.00 13.31 C ATOM 455 CD2 LEU A 49 -14.745 21.567 -2.348 1.00 64.13 C ATOM 0 H LEU A 49 -15.114 17.486 0.522 1.00 1.22 H new ATOM 0 HA LEU A 49 -13.051 19.555 0.959 1.00 22.31 H new ATOM 0 HB2 LEU A 49 -13.765 19.313 -1.343 1.00 14.24 H new ATOM 0 HB3 LEU A 49 -15.455 19.344 -0.880 1.00 14.24 H new ATOM 0 HG LEU A 49 -15.337 21.680 -0.302 1.00 14.42 H new ATOM 0 HD11 LEU A 49 -13.263 22.983 -0.571 1.00 13.31 H new ATOM 0 HD12 LEU A 49 -13.092 21.719 0.670 1.00 13.31 H new ATOM 0 HD13 LEU A 49 -12.376 21.486 -0.942 1.00 13.31 H new ATOM 0 HD21 LEU A 49 -14.768 22.647 -2.497 1.00 64.13 H new ATOM 0 HD22 LEU A 49 -13.939 21.136 -2.942 1.00 64.13 H new ATOM 0 HD23 LEU A 49 -15.696 21.137 -2.661 1.00 64.13 H new ATOM 467 N LEU A 50 -16.171 19.526 2.001 1.00 22.22 N ATOM 468 CA LEU A 50 -17.094 20.124 2.959 1.00 12.15 C ATOM 469 C LEU A 50 -16.624 19.888 4.391 1.00 64.21 C ATOM 470 O LEU A 50 -16.997 20.620 5.305 1.00 41.21 O ATOM 471 CB LEU A 50 -18.499 19.547 2.771 1.00 52.32 C ATOM 472 CG LEU A 50 -19.615 20.565 2.526 1.00 62.43 C ATOM 473 CD1 LEU A 50 -20.970 19.875 2.502 1.00 30.14 C ATOM 474 CD2 LEU A 50 -19.588 21.653 3.589 1.00 52.43 C ATOM 0 H LEU A 50 -16.539 18.708 1.515 1.00 22.22 H new ATOM 0 HA LEU A 50 -17.120 21.198 2.778 1.00 12.15 H new ATOM 0 HB2 LEU A 50 -18.476 18.854 1.930 1.00 52.32 H new ATOM 0 HB3 LEU A 50 -18.753 18.965 3.657 1.00 52.32 H new ATOM 0 HG LEU A 50 -19.449 21.030 1.554 1.00 62.43 H new ATOM 0 HD11 LEU A 50 -21.752 20.614 2.327 1.00 30.14 H new ATOM 0 HD12 LEU A 50 -20.986 19.133 1.704 1.00 30.14 H new ATOM 0 HD13 LEU A 50 -21.144 19.382 3.459 1.00 30.14 H new ATOM 0 HD21 LEU A 50 -20.389 22.368 3.398 1.00 52.43 H new ATOM 0 HD22 LEU A 50 -19.728 21.204 4.572 1.00 52.43 H new ATOM 0 HD23 LEU A 50 -18.628 22.167 3.559 1.00 52.43 H new ATOM 486 N ASN A 51 -15.798 18.863 4.575 1.00 73.41 N ATOM 487 CA ASN A 51 -15.274 18.532 5.896 1.00 22.20 C ATOM 488 C ASN A 51 -13.904 19.168 6.112 1.00 10.20 C ATOM 489 O ASN A 51 -13.116 18.703 6.934 1.00 2.33 O ATOM 490 CB ASN A 51 -15.176 17.015 6.062 1.00 60.44 C ATOM 491 CG ASN A 51 -16.448 16.411 6.626 1.00 52.20 C ATOM 492 OD1 ASN A 51 -16.500 16.023 7.794 1.00 50.43 O ATOM 493 ND2 ASN A 51 -17.482 16.330 5.798 1.00 53.10 N ATOM 0 H ASN A 51 -15.477 18.248 3.827 1.00 73.41 H new ATOM 0 HA ASN A 51 -15.961 18.929 6.643 1.00 22.20 H new ATOM 0 HB2 ASN A 51 -14.958 16.560 5.096 1.00 60.44 H new ATOM 0 HB3 ASN A 51 -14.341 16.778 6.721 1.00 60.44 H new ATOM 0 HD21 ASN A 51 -18.365 15.934 6.121 1.00 53.10 H new ATOM 0 HD22 ASN A 51 -17.394 16.664 4.838 1.00 53.10 H new ATOM 500 N GLY A 52 -13.629 20.235 5.368 1.00 21.34 N ATOM 501 CA GLY A 52 -12.355 20.918 5.493 1.00 23.12 C ATOM 502 C GLY A 52 -11.176 19.972 5.379 1.00 64.40 C ATOM 503 O GLY A 52 -10.112 20.224 5.943 1.00 20.35 O ATOM 0 H GLY A 52 -14.266 20.638 4.681 1.00 21.34 H new ATOM 0 HA2 GLY A 52 -12.279 21.683 4.720 1.00 23.12 H new ATOM 0 HA3 GLY A 52 -12.314 21.431 6.454 1.00 23.12 H new ATOM 507 N PHE A 53 -11.365 18.878 4.648 1.00 4.22 N ATOM 508 CA PHE A 53 -10.310 17.889 4.464 1.00 32.51 C ATOM 509 C PHE A 53 -9.608 18.087 3.123 1.00 13.43 C ATOM 510 O PHE A 53 -8.748 17.294 2.739 1.00 72.43 O ATOM 511 CB PHE A 53 -10.887 16.474 4.547 1.00 31.13 C ATOM 512 CG PHE A 53 -10.091 15.552 5.425 1.00 64.31 C ATOM 513 CD1 PHE A 53 -8.799 15.189 5.079 1.00 41.10 C ATOM 514 CD2 PHE A 53 -10.634 15.049 6.596 1.00 44.33 C ATOM 515 CE1 PHE A 53 -8.063 14.341 5.884 1.00 24.22 C ATOM 516 CE2 PHE A 53 -9.902 14.201 7.406 1.00 63.41 C ATOM 517 CZ PHE A 53 -8.615 13.846 7.049 1.00 3.33 C ATOM 0 H PHE A 53 -12.240 18.654 4.173 1.00 4.22 H new ATOM 0 HA PHE A 53 -9.578 18.022 5.261 1.00 32.51 H new ATOM 0 HB2 PHE A 53 -11.909 16.528 4.923 1.00 31.13 H new ATOM 0 HB3 PHE A 53 -10.939 16.052 3.543 1.00 31.13 H new ATOM 0 HD1 PHE A 53 -8.362 15.574 4.169 1.00 41.10 H new ATOM 0 HD2 PHE A 53 -11.640 15.322 6.879 1.00 44.33 H new ATOM 0 HE1 PHE A 53 -7.057 14.066 5.603 1.00 24.22 H new ATOM 0 HE2 PHE A 53 -10.336 13.816 8.317 1.00 63.41 H new ATOM 0 HZ PHE A 53 -8.042 13.183 7.680 1.00 3.33 H new ATOM 527 N ASP A 54 -9.982 19.147 2.417 1.00 43.25 N ATOM 528 CA ASP A 54 -9.389 19.450 1.120 1.00 25.30 C ATOM 529 C ASP A 54 -7.874 19.582 1.233 1.00 32.24 C ATOM 530 O ASP A 54 -7.152 19.431 0.247 1.00 35.14 O ATOM 531 CB ASP A 54 -9.985 20.738 0.550 1.00 54.31 C ATOM 532 CG ASP A 54 -9.206 21.970 0.968 1.00 72.24 C ATOM 533 OD1 ASP A 54 -9.441 22.469 2.089 1.00 65.04 O ATOM 534 OD2 ASP A 54 -8.363 22.436 0.173 1.00 75.13 O ATOM 0 H ASP A 54 -10.694 19.812 2.721 1.00 43.25 H new ATOM 0 HA ASP A 54 -9.614 18.625 0.444 1.00 25.30 H new ATOM 0 HB2 ASP A 54 -10.004 20.676 -0.538 1.00 54.31 H new ATOM 0 HB3 ASP A 54 -11.019 20.835 0.882 1.00 54.31 H new ATOM 539 N ASP A 55 -7.398 19.867 2.440 1.00 74.21 N ATOM 540 CA ASP A 55 -5.969 20.021 2.683 1.00 64.43 C ATOM 541 C ASP A 55 -5.239 18.695 2.489 1.00 73.45 C ATOM 542 O ASP A 55 -5.219 17.849 3.383 1.00 55.34 O ATOM 543 CB ASP A 55 -5.723 20.550 4.096 1.00 14.55 C ATOM 544 CG ASP A 55 -5.971 22.042 4.206 1.00 65.11 C ATOM 545 OD1 ASP A 55 -5.990 22.720 3.157 1.00 74.22 O ATOM 546 OD2 ASP A 55 -6.146 22.532 5.342 1.00 43.45 O ATOM 0 H ASP A 55 -7.982 19.996 3.266 1.00 74.21 H new ATOM 0 HA ASP A 55 -5.579 20.740 1.962 1.00 64.43 H new ATOM 0 HB2 ASP A 55 -6.372 20.024 4.796 1.00 14.55 H new ATOM 0 HB3 ASP A 55 -4.696 20.333 4.389 1.00 14.55 H new ATOM 551 N VAL A 56 -4.641 18.519 1.314 1.00 2.04 N ATOM 552 CA VAL A 56 -3.911 17.297 1.004 1.00 33.13 C ATOM 553 C VAL A 56 -2.737 17.101 1.955 1.00 42.44 C ATOM 554 O VAL A 56 -2.196 16.001 2.074 1.00 53.32 O ATOM 555 CB VAL A 56 -3.388 17.309 -0.445 1.00 31.43 C ATOM 556 CG1 VAL A 56 -2.690 15.997 -0.772 1.00 14.15 C ATOM 557 CG2 VAL A 56 -4.525 17.574 -1.420 1.00 54.40 C ATOM 0 H VAL A 56 -4.648 19.208 0.562 1.00 2.04 H new ATOM 0 HA VAL A 56 -4.612 16.471 1.123 1.00 33.13 H new ATOM 0 HB VAL A 56 -2.660 18.115 -0.543 1.00 31.43 H new ATOM 0 HG11 VAL A 56 -2.327 16.024 -1.800 1.00 14.15 H new ATOM 0 HG12 VAL A 56 -1.849 15.854 -0.094 1.00 14.15 H new ATOM 0 HG13 VAL A 56 -3.393 15.172 -0.657 1.00 14.15 H new ATOM 0 HG21 VAL A 56 -4.137 17.579 -2.439 1.00 54.40 H new ATOM 0 HG22 VAL A 56 -5.278 16.792 -1.322 1.00 54.40 H new ATOM 0 HG23 VAL A 56 -4.976 18.541 -1.199 1.00 54.40 H new ATOM 567 N HIS A 57 -2.346 18.175 2.632 1.00 51.41 N ATOM 568 CA HIS A 57 -1.235 18.122 3.576 1.00 40.15 C ATOM 569 C HIS A 57 -1.733 17.829 4.988 1.00 32.12 C ATOM 570 O HIS A 57 -1.014 18.031 5.966 1.00 2.24 O ATOM 571 CB HIS A 57 -0.461 19.441 3.561 1.00 5.31 C ATOM 572 CG HIS A 57 -1.199 20.576 4.201 1.00 63.24 C ATOM 573 ND1 HIS A 57 -0.812 21.147 5.394 1.00 24.20 N ATOM 574 CD2 HIS A 57 -2.307 21.247 3.807 1.00 24.11 C ATOM 575 CE1 HIS A 57 -1.650 22.120 5.708 1.00 23.40 C ATOM 576 NE2 HIS A 57 -2.566 22.201 4.760 1.00 2.32 N ATOM 0 H HIS A 57 -2.782 19.093 2.545 1.00 51.41 H new ATOM 0 HA HIS A 57 -0.570 17.315 3.269 1.00 40.15 H new ATOM 0 HB2 HIS A 57 0.490 19.301 4.075 1.00 5.31 H new ATOM 0 HB3 HIS A 57 -0.229 19.705 2.529 1.00 5.31 H new ATOM 0 HD2 HIS A 57 -2.880 21.066 2.910 1.00 24.11 H new ATOM 0 HE1 HIS A 57 -1.595 22.742 6.589 1.00 23.40 H new ATOM 0 HE2 HIS A 57 -3.340 22.865 4.739 1.00 2.32 H new ATOM 584 N PHE A 58 -2.970 17.350 5.085 1.00 2.54 N ATOM 585 CA PHE A 58 -3.566 17.029 6.377 1.00 32.34 C ATOM 586 C PHE A 58 -3.773 15.525 6.522 1.00 21.42 C ATOM 587 O PHE A 58 -3.806 14.995 7.632 1.00 1.22 O ATOM 588 CB PHE A 58 -4.900 17.758 6.541 1.00 44.13 C ATOM 589 CG PHE A 58 -4.909 18.746 7.673 1.00 63.33 C ATOM 590 CD1 PHE A 58 -4.211 19.939 7.574 1.00 34.41 C ATOM 591 CD2 PHE A 58 -5.615 18.482 8.836 1.00 41.43 C ATOM 592 CE1 PHE A 58 -4.217 20.850 8.613 1.00 33.51 C ATOM 593 CE2 PHE A 58 -5.625 19.389 9.877 1.00 24.23 C ATOM 594 CZ PHE A 58 -4.924 20.574 9.767 1.00 25.44 C ATOM 0 H PHE A 58 -3.578 17.176 4.285 1.00 2.54 H new ATOM 0 HA PHE A 58 -2.881 17.360 7.158 1.00 32.34 H new ATOM 0 HB2 PHE A 58 -5.137 18.279 5.613 1.00 44.13 H new ATOM 0 HB3 PHE A 58 -5.689 17.023 6.704 1.00 44.13 H new ATOM 0 HD1 PHE A 58 -3.656 20.159 6.674 1.00 34.41 H new ATOM 0 HD2 PHE A 58 -6.164 17.556 8.929 1.00 41.43 H new ATOM 0 HE1 PHE A 58 -3.670 21.777 8.523 1.00 33.51 H new ATOM 0 HE2 PHE A 58 -6.181 19.172 10.777 1.00 24.23 H new ATOM 0 HZ PHE A 58 -4.929 21.283 10.582 1.00 25.44 H new ATOM 604 N LEU A 59 -3.916 14.842 5.390 1.00 73.52 N ATOM 605 CA LEU A 59 -4.122 13.398 5.390 1.00 21.03 C ATOM 606 C LEU A 59 -3.059 12.696 6.229 1.00 4.40 C ATOM 607 O LEU A 59 -3.377 11.902 7.114 1.00 70.34 O ATOM 608 CB LEU A 59 -4.093 12.860 3.958 1.00 12.42 C ATOM 609 CG LEU A 59 -5.077 13.503 2.980 1.00 71.50 C ATOM 610 CD1 LEU A 59 -4.458 13.613 1.596 1.00 21.32 C ATOM 611 CD2 LEU A 59 -6.373 12.708 2.926 1.00 33.44 C ATOM 0 H LEU A 59 -3.893 15.265 4.462 1.00 73.52 H new ATOM 0 HA LEU A 59 -5.099 13.195 5.830 1.00 21.03 H new ATOM 0 HB2 LEU A 59 -3.085 12.987 3.564 1.00 12.42 H new ATOM 0 HB3 LEU A 59 -4.291 11.789 3.990 1.00 12.42 H new ATOM 0 HG LEU A 59 -5.307 14.508 3.334 1.00 71.50 H new ATOM 0 HD11 LEU A 59 -5.173 14.073 0.913 1.00 21.32 H new ATOM 0 HD12 LEU A 59 -3.559 14.227 1.647 1.00 21.32 H new ATOM 0 HD13 LEU A 59 -4.198 12.618 1.233 1.00 21.32 H new ATOM 0 HD21 LEU A 59 -7.061 13.181 2.225 1.00 33.44 H new ATOM 0 HD22 LEU A 59 -6.162 11.690 2.597 1.00 33.44 H new ATOM 0 HD23 LEU A 59 -6.826 12.683 3.917 1.00 33.44 H new ATOM 623 N GLY A 60 -1.794 12.997 5.948 1.00 54.22 N ATOM 624 CA GLY A 60 -0.704 12.388 6.687 1.00 72.21 C ATOM 625 C GLY A 60 -0.406 13.114 7.983 1.00 1.35 C ATOM 626 O GLY A 60 0.729 13.526 8.225 1.00 11.54 O ATOM 0 H GLY A 60 -1.505 13.652 5.221 1.00 54.22 H new ATOM 0 HA2 GLY A 60 -0.952 11.349 6.905 1.00 72.21 H new ATOM 0 HA3 GLY A 60 0.191 12.378 6.065 1.00 72.21 H new ATOM 630 N SER A 61 -1.426 13.274 8.819 1.00 4.14 N ATOM 631 CA SER A 61 -1.269 13.962 10.095 1.00 1.23 C ATOM 632 C SER A 61 -2.391 13.583 11.058 1.00 33.14 C ATOM 633 O SER A 61 -2.160 12.911 12.063 1.00 43.52 O ATOM 634 CB SER A 61 -1.252 15.477 9.884 1.00 13.14 C ATOM 635 OG SER A 61 -0.635 16.138 10.975 1.00 63.22 O ATOM 0 H SER A 61 -2.371 12.936 8.636 1.00 4.14 H new ATOM 0 HA SER A 61 -0.319 13.653 10.531 1.00 1.23 H new ATOM 0 HB2 SER A 61 -0.718 15.713 8.963 1.00 13.14 H new ATOM 0 HB3 SER A 61 -2.272 15.842 9.764 1.00 13.14 H new ATOM 0 HG SER A 61 -0.636 17.105 10.814 1.00 63.22 H new ATOM 641 N ASN A 62 -3.605 14.022 10.743 1.00 31.22 N ATOM 642 CA ASN A 62 -4.763 13.730 11.580 1.00 31.45 C ATOM 643 C ASN A 62 -5.004 12.227 11.671 1.00 73.55 C ATOM 644 O ASN A 62 -4.217 11.428 11.162 1.00 54.32 O ATOM 645 CB ASN A 62 -6.008 14.425 11.025 1.00 13.43 C ATOM 646 CG ASN A 62 -6.689 13.611 9.941 1.00 23.14 C ATOM 647 OD1 ASN A 62 -7.909 13.448 9.946 1.00 61.15 O ATOM 648 ND2 ASN A 62 -5.901 13.095 9.004 1.00 20.24 N ATOM 0 H ASN A 62 -3.812 14.581 9.915 1.00 31.22 H new ATOM 0 HA ASN A 62 -4.560 14.108 12.582 1.00 31.45 H new ATOM 0 HB2 ASN A 62 -6.713 14.606 11.837 1.00 13.43 H new ATOM 0 HB3 ASN A 62 -5.729 15.399 10.623 1.00 13.43 H new ATOM 0 HD21 ASN A 62 -6.303 12.538 8.250 1.00 20.24 H new ATOM 0 HD22 ASN A 62 -4.894 13.256 9.039 1.00 20.24 H new ATOM 655 N VAL A 63 -6.099 11.846 12.322 1.00 25.41 N ATOM 656 CA VAL A 63 -6.446 10.439 12.477 1.00 4.52 C ATOM 657 C VAL A 63 -6.422 9.714 11.137 1.00 61.11 C ATOM 658 O VAL A 63 -5.852 8.631 11.015 1.00 32.03 O ATOM 659 CB VAL A 63 -7.839 10.270 13.114 1.00 61.31 C ATOM 660 CG1 VAL A 63 -8.866 11.121 12.382 1.00 74.22 C ATOM 661 CG2 VAL A 63 -8.250 8.806 13.116 1.00 12.02 C ATOM 0 H VAL A 63 -6.761 12.493 12.751 1.00 25.41 H new ATOM 0 HA VAL A 63 -5.697 10.001 13.137 1.00 4.52 H new ATOM 0 HB VAL A 63 -7.791 10.610 14.148 1.00 61.31 H new ATOM 0 HG11 VAL A 63 -9.844 10.990 12.845 1.00 74.22 H new ATOM 0 HG12 VAL A 63 -8.576 12.170 12.438 1.00 74.22 H new ATOM 0 HG13 VAL A 63 -8.915 10.814 11.337 1.00 74.22 H new ATOM 0 HG21 VAL A 63 -9.236 8.706 13.569 1.00 12.02 H new ATOM 0 HG22 VAL A 63 -8.282 8.436 12.091 1.00 12.02 H new ATOM 0 HG23 VAL A 63 -7.527 8.226 13.689 1.00 12.02 H new ATOM 671 N MET A 64 -7.043 10.321 10.130 1.00 61.20 N ATOM 672 CA MET A 64 -7.091 9.735 8.797 1.00 3.10 C ATOM 673 C MET A 64 -7.386 8.240 8.870 1.00 70.24 C ATOM 674 O MET A 64 -6.707 7.433 8.236 1.00 33.41 O ATOM 675 CB MET A 64 -5.767 9.970 8.065 1.00 12.44 C ATOM 676 CG MET A 64 -5.942 10.482 6.644 1.00 21.14 C ATOM 677 SD MET A 64 -7.002 9.418 5.648 1.00 63.40 S ATOM 678 CE MET A 64 -8.275 10.577 5.151 1.00 12.42 C ATOM 0 H MET A 64 -7.520 11.219 10.213 1.00 61.20 H new ATOM 0 HA MET A 64 -7.895 10.219 8.243 1.00 3.10 H new ATOM 0 HB2 MET A 64 -5.171 10.687 8.630 1.00 12.44 H new ATOM 0 HB3 MET A 64 -5.204 9.037 8.040 1.00 12.44 H new ATOM 0 HG2 MET A 64 -6.366 11.486 6.673 1.00 21.14 H new ATOM 0 HG3 MET A 64 -4.965 10.563 6.168 1.00 21.14 H new ATOM 0 HE1 MET A 64 -8.547 10.395 4.111 1.00 12.42 H new ATOM 0 HE2 MET A 64 -9.153 10.446 5.784 1.00 12.42 H new ATOM 0 HE3 MET A 64 -7.901 11.595 5.256 1.00 12.42 H new ATOM 688 N GLU A 65 -8.401 7.879 9.649 1.00 11.45 N ATOM 689 CA GLU A 65 -8.783 6.480 9.805 1.00 22.43 C ATOM 690 C GLU A 65 -10.213 6.251 9.325 1.00 24.51 C ATOM 691 O GLU A 65 -10.861 7.163 8.814 1.00 55.23 O ATOM 692 CB GLU A 65 -8.649 6.053 11.268 1.00 74.14 C ATOM 693 CG GLU A 65 -8.181 4.617 11.441 1.00 45.31 C ATOM 694 CD GLU A 65 -6.990 4.501 12.373 1.00 75.44 C ATOM 695 OE1 GLU A 65 -6.899 5.305 13.324 1.00 62.30 O ATOM 696 OE2 GLU A 65 -6.150 3.604 12.152 1.00 64.44 O ATOM 0 H GLU A 65 -8.973 8.535 10.181 1.00 11.45 H new ATOM 0 HA GLU A 65 -8.112 5.875 9.195 1.00 22.43 H new ATOM 0 HB2 GLU A 65 -7.946 6.719 11.769 1.00 74.14 H new ATOM 0 HB3 GLU A 65 -9.612 6.175 11.763 1.00 74.14 H new ATOM 0 HG2 GLU A 65 -9.002 4.015 11.830 1.00 45.31 H new ATOM 0 HG3 GLU A 65 -7.917 4.205 10.467 1.00 45.31 H new ATOM 703 N GLU A 66 -10.698 5.024 9.493 1.00 13.11 N ATOM 704 CA GLU A 66 -12.050 4.673 9.076 1.00 23.52 C ATOM 705 C GLU A 66 -13.060 5.698 9.586 1.00 74.04 C ATOM 706 O GLU A 66 -13.753 6.344 8.802 1.00 23.44 O ATOM 707 CB GLU A 66 -12.420 3.280 9.587 1.00 2.44 C ATOM 708 CG GLU A 66 -13.901 2.959 9.463 1.00 3.43 C ATOM 709 CD GLU A 66 -14.153 1.558 8.941 1.00 41.24 C ATOM 710 OE1 GLU A 66 -13.398 1.113 8.050 1.00 43.30 O ATOM 711 OE2 GLU A 66 -15.103 0.906 9.422 1.00 4.50 O ATOM 0 H GLU A 66 -10.174 4.257 9.915 1.00 13.11 H new ATOM 0 HA GLU A 66 -12.077 4.672 7.986 1.00 23.52 H new ATOM 0 HB2 GLU A 66 -11.848 2.535 9.033 1.00 2.44 H new ATOM 0 HB3 GLU A 66 -12.125 3.196 10.633 1.00 2.44 H new ATOM 0 HG2 GLU A 66 -14.376 3.070 10.438 1.00 3.43 H new ATOM 0 HG3 GLU A 66 -14.371 3.681 8.795 1.00 3.43 H new ATOM 718 N GLN A 67 -13.135 5.841 10.905 1.00 72.24 N ATOM 719 CA GLN A 67 -14.060 6.785 11.520 1.00 45.32 C ATOM 720 C GLN A 67 -13.930 8.166 10.884 1.00 64.44 C ATOM 721 O GLN A 67 -14.901 8.920 10.810 1.00 22.22 O ATOM 722 CB GLN A 67 -13.803 6.877 13.025 1.00 34.34 C ATOM 723 CG GLN A 67 -14.982 7.426 13.811 1.00 20.25 C ATOM 724 CD GLN A 67 -15.225 6.669 15.103 1.00 13.13 C ATOM 725 OE1 GLN A 67 -14.674 7.011 16.149 1.00 43.45 O ATOM 726 NE2 GLN A 67 -16.055 5.635 15.035 1.00 40.24 N ATOM 0 H GLN A 67 -12.566 5.315 11.568 1.00 72.24 H new ATOM 0 HA GLN A 67 -15.074 6.422 11.354 1.00 45.32 H new ATOM 0 HB2 GLN A 67 -13.554 5.886 13.404 1.00 34.34 H new ATOM 0 HB3 GLN A 67 -12.934 7.512 13.199 1.00 34.34 H new ATOM 0 HG2 GLN A 67 -14.805 8.477 14.038 1.00 20.25 H new ATOM 0 HG3 GLN A 67 -15.879 7.380 13.193 1.00 20.25 H new ATOM 0 HE21 GLN A 67 -16.490 5.387 14.146 1.00 40.24 H new ATOM 0 HE22 GLN A 67 -16.258 5.088 15.872 1.00 40.24 H new ATOM 735 N ASP A 68 -12.725 8.491 10.428 1.00 4.04 N ATOM 736 CA ASP A 68 -12.468 9.780 9.798 1.00 33.33 C ATOM 737 C ASP A 68 -13.167 9.873 8.445 1.00 4.50 C ATOM 738 O ASP A 68 -13.829 10.867 8.142 1.00 73.34 O ATOM 739 CB ASP A 68 -10.965 9.997 9.625 1.00 2.30 C ATOM 740 CG ASP A 68 -10.610 11.457 9.423 1.00 73.53 C ATOM 741 OD1 ASP A 68 -11.415 12.324 9.823 1.00 64.33 O ATOM 742 OD2 ASP A 68 -9.526 11.733 8.866 1.00 32.30 O ATOM 0 H ASP A 68 -11.911 7.879 10.483 1.00 4.04 H new ATOM 0 HA ASP A 68 -12.867 10.559 10.447 1.00 33.33 H new ATOM 0 HB2 ASP A 68 -10.443 9.617 10.503 1.00 2.30 H new ATOM 0 HB3 ASP A 68 -10.613 9.419 8.770 1.00 2.30 H new ATOM 747 N LEU A 69 -13.015 8.831 7.634 1.00 54.14 N ATOM 748 CA LEU A 69 -13.630 8.794 6.312 1.00 21.05 C ATOM 749 C LEU A 69 -15.146 8.666 6.421 1.00 72.33 C ATOM 750 O LEU A 69 -15.882 9.135 5.552 1.00 32.02 O ATOM 751 CB LEU A 69 -13.065 7.629 5.497 1.00 63.04 C ATOM 752 CG LEU A 69 -11.567 7.367 5.653 1.00 52.11 C ATOM 753 CD1 LEU A 69 -11.072 6.435 4.557 1.00 43.12 C ATOM 754 CD2 LEU A 69 -10.790 8.674 5.635 1.00 20.54 C ATOM 0 H LEU A 69 -12.471 8.001 7.869 1.00 54.14 H new ATOM 0 HA LEU A 69 -13.398 9.730 5.804 1.00 21.05 H new ATOM 0 HB2 LEU A 69 -13.603 6.723 5.774 1.00 63.04 H new ATOM 0 HB3 LEU A 69 -13.274 7.814 4.443 1.00 63.04 H new ATOM 0 HG LEU A 69 -11.401 6.884 6.616 1.00 52.11 H new ATOM 0 HD11 LEU A 69 -10.004 6.260 4.684 1.00 43.12 H new ATOM 0 HD12 LEU A 69 -11.605 5.486 4.618 1.00 43.12 H new ATOM 0 HD13 LEU A 69 -11.252 6.891 3.583 1.00 43.12 H new ATOM 0 HD21 LEU A 69 -9.726 8.466 5.747 1.00 20.54 H new ATOM 0 HD22 LEU A 69 -10.962 9.186 4.688 1.00 20.54 H new ATOM 0 HD23 LEU A 69 -11.125 9.308 6.456 1.00 20.54 H new ATOM 766 N ARG A 70 -15.605 8.029 7.492 1.00 23.24 N ATOM 767 CA ARG A 70 -17.034 7.841 7.714 1.00 72.12 C ATOM 768 C ARG A 70 -17.693 9.144 8.156 1.00 55.23 C ATOM 769 O ARG A 70 -18.822 9.445 7.765 1.00 53.31 O ATOM 770 CB ARG A 70 -17.269 6.756 8.768 1.00 3.23 C ATOM 771 CG ARG A 70 -18.735 6.409 8.968 1.00 42.20 C ATOM 772 CD ARG A 70 -18.929 4.918 9.197 1.00 62.45 C ATOM 773 NE ARG A 70 -20.125 4.414 8.527 1.00 4.14 N ATOM 774 CZ ARG A 70 -21.359 4.623 8.971 1.00 70.41 C ATOM 775 NH1 ARG A 70 -21.559 5.323 10.079 1.00 24.21 N ATOM 776 NH2 ARG A 70 -22.397 4.130 8.307 1.00 34.32 N ATOM 0 H ARG A 70 -15.009 7.634 8.220 1.00 23.24 H new ATOM 0 HA ARG A 70 -17.484 7.528 6.772 1.00 72.12 H new ATOM 0 HB2 ARG A 70 -16.728 5.856 8.477 1.00 3.23 H new ATOM 0 HB3 ARG A 70 -16.850 7.087 9.718 1.00 3.23 H new ATOM 0 HG2 ARG A 70 -19.128 6.963 9.820 1.00 42.20 H new ATOM 0 HG3 ARG A 70 -19.306 6.721 8.094 1.00 42.20 H new ATOM 0 HD2 ARG A 70 -18.055 4.378 8.833 1.00 62.45 H new ATOM 0 HD3 ARG A 70 -19.002 4.722 10.267 1.00 62.45 H new ATOM 0 HE ARG A 70 -20.006 3.872 7.671 1.00 4.14 H new ATOM 0 HH11 ARG A 70 -20.764 5.703 10.593 1.00 24.21 H new ATOM 0 HH12 ARG A 70 -22.508 5.482 10.418 1.00 24.21 H new ATOM 0 HH21 ARG A 70 -22.247 3.590 7.455 1.00 34.32 H new ATOM 0 HH22 ARG A 70 -23.344 4.291 8.649 1.00 34.32 H new ATOM 790 N ASP A 71 -16.981 9.915 8.971 1.00 53.33 N ATOM 791 CA ASP A 71 -17.496 11.186 9.466 1.00 60.01 C ATOM 792 C ASP A 71 -17.692 12.175 8.320 1.00 72.41 C ATOM 793 O ASP A 71 -18.643 12.958 8.319 1.00 71.35 O ATOM 794 CB ASP A 71 -16.545 11.775 10.507 1.00 14.22 C ATOM 795 CG ASP A 71 -17.173 12.914 11.288 1.00 62.44 C ATOM 796 OD1 ASP A 71 -17.147 14.059 10.790 1.00 72.31 O ATOM 797 OD2 ASP A 71 -17.690 12.659 12.396 1.00 31.13 O ATOM 0 H ASP A 71 -16.045 9.682 9.303 1.00 53.33 H new ATOM 0 HA ASP A 71 -18.463 11.001 9.933 1.00 60.01 H new ATOM 0 HB2 ASP A 71 -16.237 10.991 11.199 1.00 14.22 H new ATOM 0 HB3 ASP A 71 -15.644 12.133 10.010 1.00 14.22 H new ATOM 802 N ILE A 72 -16.786 12.134 7.350 1.00 1.12 N ATOM 803 CA ILE A 72 -16.859 13.027 6.199 1.00 75.31 C ATOM 804 C ILE A 72 -17.920 12.559 5.208 1.00 44.42 C ATOM 805 O ILE A 72 -18.447 13.351 4.428 1.00 12.52 O ATOM 806 CB ILE A 72 -15.504 13.124 5.475 1.00 24.03 C ATOM 807 CG1 ILE A 72 -15.081 11.751 4.951 1.00 55.23 C ATOM 808 CG2 ILE A 72 -14.445 13.690 6.409 1.00 63.04 C ATOM 809 CD1 ILE A 72 -13.918 11.804 3.983 1.00 0.34 C ATOM 0 H ILE A 72 -15.993 11.493 7.337 1.00 1.12 H new ATOM 0 HA ILE A 72 -17.129 14.012 6.580 1.00 75.31 H new ATOM 0 HB ILE A 72 -15.610 13.799 4.625 1.00 24.03 H new ATOM 0 HG12 ILE A 72 -14.812 11.116 5.795 1.00 55.23 H new ATOM 0 HG13 ILE A 72 -15.932 11.281 4.458 1.00 55.23 H new ATOM 0 HG21 ILE A 72 -13.492 13.753 5.883 1.00 63.04 H new ATOM 0 HG22 ILE A 72 -14.744 14.685 6.738 1.00 63.04 H new ATOM 0 HG23 ILE A 72 -14.339 13.038 7.276 1.00 63.04 H new ATOM 0 HD11 ILE A 72 -13.673 10.794 3.653 1.00 0.34 H new ATOM 0 HD12 ILE A 72 -14.190 12.412 3.120 1.00 0.34 H new ATOM 0 HD13 ILE A 72 -13.052 12.244 4.478 1.00 0.34 H new ATOM 821 N GLY A 73 -18.230 11.267 5.245 1.00 1.12 N ATOM 822 CA GLY A 73 -19.228 10.716 4.347 1.00 1.33 C ATOM 823 C GLY A 73 -18.848 9.343 3.831 1.00 11.10 C ATOM 824 O GLY A 73 -19.695 8.456 3.727 1.00 73.00 O ATOM 0 H GLY A 73 -17.807 10.591 5.882 1.00 1.12 H new ATOM 0 HA2 GLY A 73 -20.185 10.654 4.866 1.00 1.33 H new ATOM 0 HA3 GLY A 73 -19.366 11.392 3.503 1.00 1.33 H new ATOM 828 N ILE A 74 -17.572 9.168 3.503 1.00 51.04 N ATOM 829 CA ILE A 74 -17.083 7.893 2.994 1.00 31.22 C ATOM 830 C ILE A 74 -17.353 6.765 3.984 1.00 75.21 C ATOM 831 O ILE A 74 -16.593 6.562 4.932 1.00 30.33 O ATOM 832 CB ILE A 74 -15.573 7.948 2.695 1.00 44.54 C ATOM 833 CG1 ILE A 74 -15.261 9.110 1.750 1.00 61.11 C ATOM 834 CG2 ILE A 74 -15.103 6.631 2.097 1.00 22.03 C ATOM 835 CD1 ILE A 74 -13.782 9.297 1.491 1.00 70.13 C ATOM 0 H ILE A 74 -16.859 9.893 3.581 1.00 51.04 H new ATOM 0 HA ILE A 74 -17.622 7.696 2.067 1.00 31.22 H new ATOM 0 HB ILE A 74 -15.038 8.111 3.630 1.00 44.54 H new ATOM 0 HG12 ILE A 74 -15.770 8.942 0.801 1.00 61.11 H new ATOM 0 HG13 ILE A 74 -15.667 10.030 2.171 1.00 61.11 H new ATOM 0 HG21 ILE A 74 -14.034 6.686 1.891 1.00 22.03 H new ATOM 0 HG22 ILE A 74 -15.296 5.822 2.802 1.00 22.03 H new ATOM 0 HG23 ILE A 74 -15.642 6.440 1.169 1.00 22.03 H new ATOM 0 HD11 ILE A 74 -13.635 10.138 0.813 1.00 70.13 H new ATOM 0 HD12 ILE A 74 -13.270 9.496 2.432 1.00 70.13 H new ATOM 0 HD13 ILE A 74 -13.374 8.392 1.041 1.00 70.13 H new ATOM 847 N SER A 75 -18.439 6.033 3.756 1.00 25.45 N ATOM 848 CA SER A 75 -18.810 4.926 4.629 1.00 13.40 C ATOM 849 C SER A 75 -18.726 3.595 3.887 1.00 74.40 C ATOM 850 O SER A 75 -19.089 2.549 4.423 1.00 20.24 O ATOM 851 CB SER A 75 -20.226 5.130 5.173 1.00 21.25 C ATOM 852 OG SER A 75 -21.058 5.752 4.209 1.00 33.10 O ATOM 0 H SER A 75 -19.077 6.187 2.975 1.00 25.45 H new ATOM 0 HA SER A 75 -18.107 4.903 5.462 1.00 13.40 H new ATOM 0 HB2 SER A 75 -20.651 4.168 5.459 1.00 21.25 H new ATOM 0 HB3 SER A 75 -20.188 5.742 6.074 1.00 21.25 H new ATOM 0 HG SER A 75 -20.784 6.686 4.095 1.00 33.10 H new ATOM 858 N ASP A 76 -18.244 3.646 2.650 1.00 53.52 N ATOM 859 CA ASP A 76 -18.110 2.447 1.832 1.00 32.34 C ATOM 860 C ASP A 76 -16.768 1.765 2.082 1.00 34.05 C ATOM 861 O ASP A 76 -15.770 2.407 2.409 1.00 20.20 O ATOM 862 CB ASP A 76 -18.250 2.796 0.349 1.00 33.23 C ATOM 863 CG ASP A 76 -19.620 2.452 -0.199 1.00 62.33 C ATOM 864 OD1 ASP A 76 -20.603 2.534 0.567 1.00 35.40 O ATOM 865 OD2 ASP A 76 -19.711 2.102 -1.395 1.00 10.22 O ATOM 0 H ASP A 76 -17.940 4.505 2.192 1.00 53.52 H new ATOM 0 HA ASP A 76 -18.906 1.757 2.111 1.00 32.34 H new ATOM 0 HB2 ASP A 76 -18.063 3.861 0.210 1.00 33.23 H new ATOM 0 HB3 ASP A 76 -17.489 2.262 -0.220 1.00 33.23 H new ATOM 870 N PRO A 77 -16.742 0.433 1.928 1.00 11.41 N ATOM 871 CA PRO A 77 -15.530 -0.365 2.133 1.00 74.34 C ATOM 872 C PRO A 77 -14.485 -0.120 1.049 1.00 3.05 C ATOM 873 O PRO A 77 -13.308 0.083 1.345 1.00 54.31 O ATOM 874 CB PRO A 77 -16.039 -1.807 2.069 1.00 62.34 C ATOM 875 CG PRO A 77 -17.278 -1.735 1.244 1.00 3.44 C ATOM 876 CD PRO A 77 -17.895 -0.398 1.540 1.00 12.32 C ATOM 0 HA PRO A 77 -15.032 -0.116 3.070 1.00 74.34 H new ATOM 0 HB2 PRO A 77 -15.300 -2.468 1.616 1.00 62.34 H new ATOM 0 HB3 PRO A 77 -16.249 -2.197 3.065 1.00 62.34 H new ATOM 0 HG2 PRO A 77 -17.047 -1.832 0.183 1.00 3.44 H new ATOM 0 HG3 PRO A 77 -17.962 -2.545 1.496 1.00 3.44 H new ATOM 0 HD2 PRO A 77 -18.408 0.009 0.669 1.00 12.32 H new ATOM 0 HD3 PRO A 77 -18.631 -0.464 2.342 1.00 12.32 H new ATOM 884 N GLN A 78 -14.925 -0.142 -0.205 1.00 22.03 N ATOM 885 CA GLN A 78 -14.026 0.077 -1.332 1.00 20.20 C ATOM 886 C GLN A 78 -13.585 1.536 -1.401 1.00 31.22 C ATOM 887 O GLN A 78 -12.688 1.888 -2.168 1.00 34.23 O ATOM 888 CB GLN A 78 -14.708 -0.324 -2.641 1.00 23.11 C ATOM 889 CG GLN A 78 -16.078 0.305 -2.831 1.00 52.33 C ATOM 890 CD GLN A 78 -16.374 0.633 -4.281 1.00 11.41 C ATOM 891 OE1 GLN A 78 -17.405 0.232 -4.822 1.00 41.05 O ATOM 892 NE2 GLN A 78 -15.469 1.367 -4.919 1.00 41.45 N ATOM 0 H GLN A 78 -15.897 -0.309 -0.466 1.00 22.03 H new ATOM 0 HA GLN A 78 -13.142 -0.544 -1.186 1.00 20.20 H new ATOM 0 HB2 GLN A 78 -14.068 -0.040 -3.476 1.00 23.11 H new ATOM 0 HB3 GLN A 78 -14.808 -1.409 -2.671 1.00 23.11 H new ATOM 0 HG2 GLN A 78 -16.841 -0.375 -2.453 1.00 52.33 H new ATOM 0 HG3 GLN A 78 -16.141 1.216 -2.236 1.00 52.33 H new ATOM 0 HE21 GLN A 78 -14.629 1.678 -4.431 1.00 41.45 H new ATOM 0 HE22 GLN A 78 -15.614 1.620 -5.896 1.00 41.45 H new ATOM 901 N HIS A 79 -14.222 2.380 -0.596 1.00 40.31 N ATOM 902 CA HIS A 79 -13.894 3.801 -0.566 1.00 53.12 C ATOM 903 C HIS A 79 -13.055 4.139 0.663 1.00 14.42 C ATOM 904 O HIS A 79 -12.242 5.063 0.635 1.00 71.44 O ATOM 905 CB HIS A 79 -15.172 4.640 -0.571 1.00 4.55 C ATOM 906 CG HIS A 79 -15.983 4.489 -1.822 1.00 33.05 C ATOM 907 ND1 HIS A 79 -17.141 5.200 -2.058 1.00 23.33 N ATOM 908 CD2 HIS A 79 -15.795 3.704 -2.908 1.00 44.31 C ATOM 909 CE1 HIS A 79 -17.631 4.857 -3.236 1.00 34.04 C ATOM 910 NE2 HIS A 79 -16.833 3.951 -3.773 1.00 70.41 N ATOM 0 H HIS A 79 -14.967 2.105 0.044 1.00 40.31 H new ATOM 0 HA HIS A 79 -13.311 4.034 -1.457 1.00 53.12 H new ATOM 0 HB2 HIS A 79 -15.785 4.359 0.286 1.00 4.55 H new ATOM 0 HB3 HIS A 79 -14.908 5.690 -0.443 1.00 4.55 H new ATOM 0 HD1 HIS A 79 -17.554 5.883 -1.423 1.00 23.33 H new ATOM 0 HD2 HIS A 79 -14.981 3.012 -3.065 1.00 44.31 H new ATOM 0 HE1 HIS A 79 -18.531 5.251 -3.684 1.00 34.04 H new ATOM 918 N ARG A 80 -13.258 3.386 1.738 1.00 4.22 N ATOM 919 CA ARG A 80 -12.522 3.607 2.977 1.00 30.13 C ATOM 920 C ARG A 80 -11.128 2.989 2.899 1.00 13.34 C ATOM 921 O ARG A 80 -10.170 3.522 3.458 1.00 23.11 O ATOM 922 CB ARG A 80 -13.287 3.017 4.163 1.00 5.54 C ATOM 923 CG ARG A 80 -14.003 4.060 5.006 1.00 32.10 C ATOM 924 CD ARG A 80 -14.658 3.436 6.227 1.00 61.34 C ATOM 925 NE ARG A 80 -15.602 2.382 5.865 1.00 63.42 N ATOM 926 CZ ARG A 80 -16.587 1.973 6.656 1.00 71.04 C ATOM 927 NH1 ARG A 80 -16.756 2.525 7.850 1.00 64.32 N ATOM 928 NH2 ARG A 80 -17.406 1.009 6.254 1.00 51.11 N ATOM 0 H ARG A 80 -13.927 2.617 1.776 1.00 4.22 H new ATOM 0 HA ARG A 80 -12.417 4.682 3.120 1.00 30.13 H new ATOM 0 HB2 ARG A 80 -14.018 2.298 3.792 1.00 5.54 H new ATOM 0 HB3 ARG A 80 -12.591 2.466 4.796 1.00 5.54 H new ATOM 0 HG2 ARG A 80 -13.292 4.823 5.323 1.00 32.10 H new ATOM 0 HG3 ARG A 80 -14.760 4.561 4.402 1.00 32.10 H new ATOM 0 HD2 ARG A 80 -13.889 3.024 6.880 1.00 61.34 H new ATOM 0 HD3 ARG A 80 -15.178 4.209 6.794 1.00 61.34 H new ATOM 0 HE ARG A 80 -15.499 1.935 4.954 1.00 63.42 H new ATOM 0 HH11 ARG A 80 -16.128 3.266 8.163 1.00 64.32 H new ATOM 0 HH12 ARG A 80 -17.514 2.209 8.455 1.00 64.32 H new ATOM 0 HH21 ARG A 80 -17.279 0.582 5.337 1.00 51.11 H new ATOM 0 HH22 ARG A 80 -18.162 0.696 6.862 1.00 51.11 H new ATOM 942 N ARG A 81 -11.025 1.862 2.203 1.00 52.33 N ATOM 943 CA ARG A 81 -9.750 1.170 2.054 1.00 13.14 C ATOM 944 C ARG A 81 -8.882 1.852 0.999 1.00 31.35 C ATOM 945 O ARG A 81 -7.661 1.925 1.136 1.00 21.33 O ATOM 946 CB ARG A 81 -9.981 -0.292 1.672 1.00 64.45 C ATOM 947 CG ARG A 81 -9.665 -1.271 2.791 1.00 51.20 C ATOM 948 CD ARG A 81 -10.512 -0.998 4.024 1.00 20.30 C ATOM 949 NE ARG A 81 -11.092 -2.223 4.571 1.00 44.34 N ATOM 950 CZ ARG A 81 -12.147 -2.835 4.046 1.00 62.31 C ATOM 951 NH1 ARG A 81 -12.736 -2.339 2.966 1.00 63.52 N ATOM 952 NH2 ARG A 81 -12.617 -3.945 4.601 1.00 72.44 N ATOM 0 H ARG A 81 -11.809 1.408 1.733 1.00 52.33 H new ATOM 0 HA ARG A 81 -9.229 1.210 3.010 1.00 13.14 H new ATOM 0 HB2 ARG A 81 -11.021 -0.420 1.371 1.00 64.45 H new ATOM 0 HB3 ARG A 81 -9.366 -0.534 0.805 1.00 64.45 H new ATOM 0 HG2 ARG A 81 -9.841 -2.290 2.445 1.00 51.20 H new ATOM 0 HG3 ARG A 81 -8.609 -1.200 3.051 1.00 51.20 H new ATOM 0 HD2 ARG A 81 -9.899 -0.515 4.785 1.00 20.30 H new ATOM 0 HD3 ARG A 81 -11.310 -0.301 3.769 1.00 20.30 H new ATOM 0 HE ARG A 81 -10.663 -2.630 5.402 1.00 44.34 H new ATOM 0 HH11 ARG A 81 -12.379 -1.486 2.537 1.00 63.52 H new ATOM 0 HH12 ARG A 81 -13.546 -2.811 2.565 1.00 63.52 H new ATOM 0 HH21 ARG A 81 -12.168 -4.329 5.432 1.00 72.44 H new ATOM 0 HH22 ARG A 81 -13.428 -4.414 4.196 1.00 72.44 H new ATOM 966 N LYS A 82 -9.522 2.350 -0.054 1.00 13.53 N ATOM 967 CA LYS A 82 -8.810 3.027 -1.132 1.00 64.41 C ATOM 968 C LYS A 82 -8.257 4.369 -0.661 1.00 20.04 C ATOM 969 O LYS A 82 -7.112 4.715 -0.951 1.00 33.00 O ATOM 970 CB LYS A 82 -9.740 3.239 -2.329 1.00 4.21 C ATOM 971 CG LYS A 82 -9.023 3.208 -3.668 1.00 41.51 C ATOM 972 CD LYS A 82 -9.972 2.851 -4.800 1.00 45.43 C ATOM 973 CE LYS A 82 -10.011 1.351 -5.044 1.00 33.41 C ATOM 974 NZ LYS A 82 -8.913 0.908 -5.949 1.00 53.50 N ATOM 0 H LYS A 82 -10.532 2.298 -0.184 1.00 13.53 H new ATOM 0 HA LYS A 82 -7.974 2.396 -1.435 1.00 64.41 H new ATOM 0 HB2 LYS A 82 -10.511 2.468 -2.321 1.00 4.21 H new ATOM 0 HB3 LYS A 82 -10.247 4.198 -2.220 1.00 4.21 H new ATOM 0 HG2 LYS A 82 -8.572 4.181 -3.863 1.00 41.51 H new ATOM 0 HG3 LYS A 82 -8.211 2.482 -3.630 1.00 41.51 H new ATOM 0 HD2 LYS A 82 -10.974 3.208 -4.562 1.00 45.43 H new ATOM 0 HD3 LYS A 82 -9.660 3.361 -5.712 1.00 45.43 H new ATOM 0 HE2 LYS A 82 -9.931 0.826 -4.092 1.00 33.41 H new ATOM 0 HE3 LYS A 82 -10.973 1.079 -5.479 1.00 33.41 H new ATOM 0 HZ1 LYS A 82 -8.974 -0.120 -6.091 1.00 53.50 H new ATOM 0 HZ2 LYS A 82 -9.003 1.390 -6.866 1.00 53.50 H new ATOM 0 HZ3 LYS A 82 -7.995 1.145 -5.522 1.00 53.50 H new ATOM 988 N LEU A 83 -9.077 5.118 0.068 1.00 25.51 N ATOM 989 CA LEU A 83 -8.669 6.421 0.580 1.00 70.13 C ATOM 990 C LEU A 83 -7.575 6.274 1.633 1.00 75.12 C ATOM 991 O LEU A 83 -6.786 7.194 1.857 1.00 34.51 O ATOM 992 CB LEU A 83 -9.871 7.156 1.177 1.00 44.33 C ATOM 993 CG LEU A 83 -9.835 8.682 1.089 1.00 35.54 C ATOM 994 CD1 LEU A 83 -10.687 9.170 -0.072 1.00 35.52 C ATOM 995 CD2 LEU A 83 -10.307 9.303 2.396 1.00 61.21 C ATOM 0 H LEU A 83 -10.028 4.845 0.318 1.00 25.51 H new ATOM 0 HA LEU A 83 -8.272 7.002 -0.252 1.00 70.13 H new ATOM 0 HB2 LEU A 83 -10.773 6.804 0.675 1.00 44.33 H new ATOM 0 HB3 LEU A 83 -9.959 6.874 2.226 1.00 44.33 H new ATOM 0 HG LEU A 83 -8.805 8.992 0.913 1.00 35.54 H new ATOM 0 HD11 LEU A 83 -10.649 10.258 -0.119 1.00 35.52 H new ATOM 0 HD12 LEU A 83 -10.305 8.753 -1.004 1.00 35.52 H new ATOM 0 HD13 LEU A 83 -11.718 8.849 0.073 1.00 35.52 H new ATOM 0 HD21 LEU A 83 -10.275 10.390 2.315 1.00 61.21 H new ATOM 0 HD22 LEU A 83 -11.329 8.985 2.602 1.00 61.21 H new ATOM 0 HD23 LEU A 83 -9.656 8.980 3.208 1.00 61.21 H new ATOM 1007 N LEU A 84 -7.530 5.111 2.273 1.00 52.43 N ATOM 1008 CA LEU A 84 -6.530 4.842 3.300 1.00 3.44 C ATOM 1009 C LEU A 84 -5.207 4.413 2.674 1.00 72.44 C ATOM 1010 O LEU A 84 -4.142 4.604 3.260 1.00 40.35 O ATOM 1011 CB LEU A 84 -7.031 3.756 4.255 1.00 62.31 C ATOM 1012 CG LEU A 84 -7.384 4.217 5.669 1.00 2.22 C ATOM 1013 CD1 LEU A 84 -8.211 5.493 5.624 1.00 61.53 C ATOM 1014 CD2 LEU A 84 -8.130 3.122 6.416 1.00 42.04 C ATOM 0 H LEU A 84 -8.174 4.339 2.099 1.00 52.43 H new ATOM 0 HA LEU A 84 -6.364 5.762 3.860 1.00 3.44 H new ATOM 0 HB2 LEU A 84 -7.914 3.292 3.815 1.00 62.31 H new ATOM 0 HB3 LEU A 84 -6.266 2.982 4.327 1.00 62.31 H new ATOM 0 HG LEU A 84 -6.458 4.428 6.204 1.00 2.22 H new ATOM 0 HD11 LEU A 84 -8.453 5.806 6.640 1.00 61.53 H new ATOM 0 HD12 LEU A 84 -7.641 6.279 5.128 1.00 61.53 H new ATOM 0 HD13 LEU A 84 -9.133 5.310 5.072 1.00 61.53 H new ATOM 0 HD21 LEU A 84 -8.373 3.468 7.421 1.00 42.04 H new ATOM 0 HD22 LEU A 84 -9.049 2.880 5.883 1.00 42.04 H new ATOM 0 HD23 LEU A 84 -7.503 2.233 6.480 1.00 42.04 H new ATOM 1026 N GLN A 85 -5.284 3.835 1.479 1.00 74.24 N ATOM 1027 CA GLN A 85 -4.092 3.381 0.773 1.00 44.01 C ATOM 1028 C GLN A 85 -3.380 4.549 0.099 1.00 32.52 C ATOM 1029 O GLN A 85 -2.158 4.670 0.171 1.00 55.32 O ATOM 1030 CB GLN A 85 -4.462 2.323 -0.269 1.00 61.43 C ATOM 1031 CG GLN A 85 -3.304 1.415 -0.651 1.00 71.24 C ATOM 1032 CD GLN A 85 -2.823 1.650 -2.069 1.00 43.33 C ATOM 1033 OE1 GLN A 85 -3.606 1.995 -2.954 1.00 34.44 O ATOM 1034 NE2 GLN A 85 -1.527 1.463 -2.293 1.00 23.34 N ATOM 0 H GLN A 85 -6.158 3.670 0.980 1.00 74.24 H new ATOM 0 HA GLN A 85 -3.414 2.939 1.504 1.00 44.01 H new ATOM 0 HB2 GLN A 85 -5.278 1.713 0.118 1.00 61.43 H new ATOM 0 HB3 GLN A 85 -4.833 2.821 -1.165 1.00 61.43 H new ATOM 0 HG2 GLN A 85 -2.477 1.576 0.041 1.00 71.24 H new ATOM 0 HG3 GLN A 85 -3.612 0.375 -0.543 1.00 71.24 H new ATOM 0 HE21 GLN A 85 -0.914 1.177 -1.530 1.00 23.34 H new ATOM 0 HE22 GLN A 85 -1.145 1.606 -3.228 1.00 23.34 H new ATOM 1043 N ALA A 86 -4.155 5.408 -0.558 1.00 13.42 N ATOM 1044 CA ALA A 86 -3.598 6.567 -1.245 1.00 23.11 C ATOM 1045 C ALA A 86 -3.168 7.640 -0.249 1.00 41.35 C ATOM 1046 O ALA A 86 -2.381 8.525 -0.580 1.00 54.52 O ATOM 1047 CB ALA A 86 -4.612 7.133 -2.228 1.00 11.45 C ATOM 0 H ALA A 86 -5.169 5.323 -0.628 1.00 13.42 H new ATOM 0 HA ALA A 86 -2.715 6.244 -1.796 1.00 23.11 H new ATOM 0 HB1 ALA A 86 -4.184 7.998 -2.735 1.00 11.45 H new ATOM 0 HB2 ALA A 86 -4.869 6.372 -2.964 1.00 11.45 H new ATOM 0 HB3 ALA A 86 -5.511 7.435 -1.690 1.00 11.45 H new ATOM 1053 N ALA A 87 -3.691 7.554 0.970 1.00 50.32 N ATOM 1054 CA ALA A 87 -3.359 8.516 2.012 1.00 1.44 C ATOM 1055 C ALA A 87 -2.144 8.061 2.813 1.00 72.32 C ATOM 1056 O ALA A 87 -1.308 8.875 3.207 1.00 20.43 O ATOM 1057 CB ALA A 87 -4.551 8.728 2.934 1.00 23.42 C ATOM 0 H ALA A 87 -4.346 6.828 1.259 1.00 50.32 H new ATOM 0 HA ALA A 87 -3.111 9.463 1.532 1.00 1.44 H new ATOM 0 HB1 ALA A 87 -4.289 9.449 3.708 1.00 23.42 H new ATOM 0 HB2 ALA A 87 -5.395 9.106 2.357 1.00 23.42 H new ATOM 0 HB3 ALA A 87 -4.825 7.781 3.399 1.00 23.42 H new ATOM 1063 N ARG A 88 -2.052 6.757 3.050 1.00 40.04 N ATOM 1064 CA ARG A 88 -0.939 6.194 3.806 1.00 15.24 C ATOM 1065 C ARG A 88 0.336 6.181 2.967 1.00 1.23 C ATOM 1066 O ARG A 88 1.443 6.160 3.504 1.00 31.43 O ATOM 1067 CB ARG A 88 -1.274 4.775 4.267 1.00 34.33 C ATOM 1068 CG ARG A 88 -1.344 3.766 3.131 1.00 20.20 C ATOM 1069 CD ARG A 88 -1.775 2.395 3.630 1.00 33.11 C ATOM 1070 NE ARG A 88 -1.347 1.328 2.731 1.00 14.11 N ATOM 1071 CZ ARG A 88 -1.451 0.036 3.022 1.00 23.21 C ATOM 1072 NH1 ARG A 88 -1.967 -0.346 4.182 1.00 42.15 N ATOM 1073 NH2 ARG A 88 -1.039 -0.877 2.152 1.00 35.20 N ATOM 0 H ARG A 88 -2.735 6.070 2.730 1.00 40.04 H new ATOM 0 HA ARG A 88 -0.771 6.822 4.681 1.00 15.24 H new ATOM 0 HB2 ARG A 88 -0.522 4.449 4.986 1.00 34.33 H new ATOM 0 HB3 ARG A 88 -2.230 4.788 4.790 1.00 34.33 H new ATOM 0 HG2 ARG A 88 -2.046 4.116 2.374 1.00 20.20 H new ATOM 0 HG3 ARG A 88 -0.369 3.689 2.650 1.00 20.20 H new ATOM 0 HD2 ARG A 88 -1.358 2.222 4.622 1.00 33.11 H new ATOM 0 HD3 ARG A 88 -2.860 2.370 3.732 1.00 33.11 H new ATOM 0 HE ARG A 88 -0.946 1.589 1.830 1.00 14.11 H new ATOM 0 HH11 ARG A 88 -2.285 0.353 4.853 1.00 42.15 H new ATOM 0 HH12 ARG A 88 -2.046 -1.339 4.403 1.00 42.15 H new ATOM 0 HH21 ARG A 88 -0.642 -0.587 1.258 1.00 35.20 H new ATOM 0 HH22 ARG A 88 -1.119 -1.869 2.377 1.00 35.20 H new ATOM 1087 N SER A 89 0.171 6.193 1.649 1.00 60.43 N ATOM 1088 CA SER A 89 1.308 6.178 0.737 1.00 31.34 C ATOM 1089 C SER A 89 2.014 7.530 0.726 1.00 64.31 C ATOM 1090 O SER A 89 3.087 7.679 0.139 1.00 22.54 O ATOM 1091 CB SER A 89 0.849 5.818 -0.679 1.00 41.01 C ATOM 1092 OG SER A 89 1.920 5.910 -1.600 1.00 40.14 O ATOM 0 H SER A 89 -0.739 6.213 1.189 1.00 60.43 H new ATOM 0 HA SER A 89 2.012 5.423 1.086 1.00 31.34 H new ATOM 0 HB2 SER A 89 0.444 4.806 -0.687 1.00 41.01 H new ATOM 0 HB3 SER A 89 0.044 6.486 -0.985 1.00 41.01 H new ATOM 0 HG SER A 89 2.656 6.415 -1.196 1.00 40.14 H new