USER MOD reduce.3.24.130724 H: found=0, std=0, add=473, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 475 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 36 SER OG : rot -7:sc= -0.025! USER MOD Set 1.2: A 39 GLN : amide:sc= 0.786 K(o=-2.9,f=-6.9!) USER MOD Set 1.3: A 89 MET CE :methyl -141:sc= -3.68 (180deg=-7.59!) USER MOD Single : A 14 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 ASN : amide:sc= -0.677 K(o=-0.68,f=-0.046) USER MOD Single : A 20 ASN : amide:sc= -0.49 X(o=-0.49,f=-0.033) USER MOD Single : A 21 ASN : amide:sc= -0.0985 K(o=-0.098,f=1.1) USER MOD Single : A 28 SER OG : rot 102:sc= 0.0316 USER MOD Single : A 31 SER OG : rot 77:sc= 0.462 USER MOD Single : A 41 THR OG1 : rot -78:sc= 0.478 USER MOD Single : A 45 THR OG1 : rot 180:sc= -0.116 USER MOD Single : A 46 SER OG : rot 88:sc= -0.964 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 TYR OH : rot -99:sc= 0.433 USER MOD Single : A 56 GLN : amide:sc= 0.873 K(o=0.87,f=-0.92) USER MOD Single : A 64 GLN : amide:sc= -0.671 K(o=-0.67,f=-1.3) USER MOD Single : A 66 MET CE :methyl 173:sc= -6.15! (180deg=-6.71!) USER MOD Single : A 86 MET CE :methyl 155:sc= -1.57 (180deg=-3.21!) USER MOD Single : A 87 HIS : no HD1:sc= -0.75 K(o=-0.75,f=-0.09) USER MOD ----------------------------------------------------------------- ATOM 149 N TRP A 11 2.556 6.774 5.609 1.00 0.00 N ATOM 150 CA TRP A 11 3.482 5.658 5.779 1.00 0.00 C ATOM 151 C TRP A 11 4.919 6.165 5.942 1.00 0.00 C ATOM 152 O TRP A 11 5.256 7.260 5.493 1.00 0.00 O ATOM 153 CB TRP A 11 3.353 4.663 4.601 1.00 0.00 C ATOM 154 CG TRP A 11 4.427 4.751 3.546 1.00 0.00 C ATOM 155 CD1 TRP A 11 5.159 3.710 3.049 1.00 0.00 C ATOM 156 CD2 TRP A 11 4.901 5.928 2.874 1.00 0.00 C ATOM 157 NE1 TRP A 11 6.050 4.162 2.109 1.00 0.00 N ATOM 158 CE2 TRP A 11 5.913 5.520 1.983 1.00 0.00 C ATOM 159 CE3 TRP A 11 4.565 7.284 2.931 1.00 0.00 C ATOM 160 CZ2 TRP A 11 6.592 6.418 1.163 1.00 0.00 C ATOM 161 CZ3 TRP A 11 5.244 8.174 2.120 1.00 0.00 C ATOM 162 CH2 TRP A 11 6.245 7.738 1.245 1.00 0.00 C ATOM 0 HA TRP A 11 3.221 5.123 6.692 1.00 0.00 H new ATOM 0 HB2 TRP A 11 3.349 3.650 5.004 1.00 0.00 H new ATOM 0 HB3 TRP A 11 2.386 4.820 4.122 1.00 0.00 H new ATOM 0 HD1 TRP A 11 5.052 2.679 3.353 1.00 0.00 H new ATOM 0 HE1 TRP A 11 6.708 3.582 1.588 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.788 7.630 3.597 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 7.365 6.084 0.487 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 4.997 9.225 2.163 1.00 0.00 H new ATOM 0 HH2 TRP A 11 6.754 8.459 0.622 1.00 0.00 H new ATOM 173 N ASP A 12 5.750 5.379 6.614 1.00 0.00 N ATOM 174 CA ASP A 12 7.145 5.749 6.817 1.00 0.00 C ATOM 175 C ASP A 12 8.008 5.239 5.665 1.00 0.00 C ATOM 176 O ASP A 12 7.796 4.136 5.161 1.00 0.00 O ATOM 177 CB ASP A 12 7.663 5.189 8.144 1.00 0.00 C ATOM 178 CG ASP A 12 6.614 5.216 9.239 1.00 0.00 C ATOM 179 OD1 ASP A 12 5.856 4.231 9.359 1.00 0.00 O ATOM 180 OD2 ASP A 12 6.551 6.222 9.976 1.00 0.00 O ATOM 0 H ASP A 12 5.484 4.485 7.026 1.00 0.00 H new ATOM 0 HA ASP A 12 7.206 6.837 6.847 1.00 0.00 H new ATOM 0 HB2 ASP A 12 8.000 4.163 7.994 1.00 0.00 H new ATOM 0 HB3 ASP A 12 8.531 5.766 8.463 1.00 0.00 H new ATOM 185 N PRO A 13 8.991 6.043 5.223 1.00 0.00 N ATOM 186 CA PRO A 13 9.870 5.678 4.109 1.00 0.00 C ATOM 187 C PRO A 13 10.945 4.673 4.510 1.00 0.00 C ATOM 188 O PRO A 13 11.288 3.776 3.739 1.00 0.00 O ATOM 189 CB PRO A 13 10.505 7.011 3.718 1.00 0.00 C ATOM 190 CG PRO A 13 10.524 7.801 4.981 1.00 0.00 C ATOM 191 CD PRO A 13 9.304 7.382 5.758 1.00 0.00 C ATOM 0 HA PRO A 13 9.322 5.191 3.302 1.00 0.00 H new ATOM 0 HB2 PRO A 13 11.511 6.870 3.323 1.00 0.00 H new ATOM 0 HB3 PRO A 13 9.926 7.514 2.944 1.00 0.00 H new ATOM 0 HG2 PRO A 13 11.433 7.605 5.549 1.00 0.00 H new ATOM 0 HG3 PRO A 13 10.504 8.870 4.771 1.00 0.00 H new ATOM 0 HD2 PRO A 13 9.503 7.349 6.829 1.00 0.00 H new ATOM 0 HD3 PRO A 13 8.477 8.076 5.609 1.00 0.00 H new ATOM 199 N GLN A 14 11.481 4.832 5.715 1.00 0.00 N ATOM 200 CA GLN A 14 12.528 3.945 6.207 1.00 0.00 C ATOM 201 C GLN A 14 11.941 2.804 7.034 1.00 0.00 C ATOM 202 O GLN A 14 12.441 1.680 6.998 1.00 0.00 O ATOM 203 CB GLN A 14 13.537 4.733 7.044 1.00 0.00 C ATOM 204 CG GLN A 14 14.589 5.447 6.213 1.00 0.00 C ATOM 205 CD GLN A 14 15.146 6.674 6.905 1.00 0.00 C ATOM 206 OE1 GLN A 14 15.629 6.599 8.035 1.00 0.00 O ATOM 207 NE2 GLN A 14 15.080 7.815 6.229 1.00 0.00 N ATOM 0 H GLN A 14 11.208 5.566 6.368 1.00 0.00 H new ATOM 0 HA GLN A 14 13.036 3.513 5.345 1.00 0.00 H new ATOM 0 HB2 GLN A 14 13.002 5.467 7.647 1.00 0.00 H new ATOM 0 HB3 GLN A 14 14.033 4.052 7.736 1.00 0.00 H new ATOM 0 HG2 GLN A 14 15.404 4.757 5.995 1.00 0.00 H new ATOM 0 HG3 GLN A 14 14.154 5.740 5.257 1.00 0.00 H new ATOM 0 HE21 GLN A 14 14.671 7.831 5.295 1.00 0.00 H new ATOM 0 HE22 GLN A 14 15.438 8.675 6.644 1.00 0.00 H new ATOM 216 N ASN A 15 10.881 3.100 7.780 1.00 0.00 N ATOM 217 CA ASN A 15 10.231 2.096 8.616 1.00 0.00 C ATOM 218 C ASN A 15 9.166 1.335 7.833 1.00 0.00 C ATOM 219 O ASN A 15 8.835 0.196 8.162 1.00 0.00 O ATOM 220 CB ASN A 15 9.603 2.755 9.844 1.00 0.00 C ATOM 221 CG ASN A 15 10.489 3.832 10.440 1.00 0.00 C ATOM 222 OD1 ASN A 15 10.004 4.855 10.922 1.00 0.00 O ATOM 223 ND2 ASN A 15 11.797 3.605 10.408 1.00 0.00 N ATOM 0 H ASN A 15 10.454 4.025 7.823 1.00 0.00 H new ATOM 0 HA ASN A 15 10.991 1.385 8.940 1.00 0.00 H new ATOM 0 HB2 ASN A 15 8.643 3.190 9.568 1.00 0.00 H new ATOM 0 HB3 ASN A 15 9.403 1.994 10.599 1.00 0.00 H new ATOM 0 HD21 ASN A 15 12.444 4.293 10.793 1.00 0.00 H new ATOM 0 HD22 ASN A 15 12.155 2.742 9.998 1.00 0.00 H new ATOM 230 N GLY A 16 8.630 1.972 6.796 1.00 0.00 N ATOM 231 CA GLY A 16 7.605 1.339 5.987 1.00 0.00 C ATOM 232 C GLY A 16 6.207 1.770 6.385 1.00 0.00 C ATOM 233 O GLY A 16 6.008 2.885 6.863 1.00 0.00 O ATOM 0 H GLY A 16 8.887 2.914 6.502 1.00 0.00 H new ATOM 0 HA2 GLY A 16 7.772 1.582 4.938 1.00 0.00 H new ATOM 0 HA3 GLY A 16 7.689 0.256 6.081 1.00 0.00 H new ATOM 237 N PHE A 17 5.237 0.883 6.192 1.00 0.00 N ATOM 238 CA PHE A 17 3.851 1.181 6.533 1.00 0.00 C ATOM 239 C PHE A 17 3.602 0.978 8.024 1.00 0.00 C ATOM 240 O PHE A 17 4.053 -0.006 8.610 1.00 0.00 O ATOM 241 CB PHE A 17 2.907 0.295 5.719 1.00 0.00 C ATOM 242 CG PHE A 17 1.970 1.068 4.835 1.00 0.00 C ATOM 243 CD1 PHE A 17 1.065 1.967 5.379 1.00 0.00 C ATOM 244 CD2 PHE A 17 1.998 0.900 3.460 1.00 0.00 C ATOM 245 CE1 PHE A 17 0.203 2.680 4.566 1.00 0.00 C ATOM 246 CE2 PHE A 17 1.139 1.611 2.643 1.00 0.00 C ATOM 247 CZ PHE A 17 0.241 2.502 3.197 1.00 0.00 C ATOM 0 H PHE A 17 5.385 -0.048 5.801 1.00 0.00 H new ATOM 0 HA PHE A 17 3.657 2.226 6.292 1.00 0.00 H new ATOM 0 HB2 PHE A 17 3.499 -0.382 5.103 1.00 0.00 H new ATOM 0 HB3 PHE A 17 2.323 -0.323 6.401 1.00 0.00 H new ATOM 0 HD1 PHE A 17 1.033 2.112 6.449 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.699 0.205 3.021 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.499 3.375 5.001 1.00 0.00 H new ATOM 0 HE2 PHE A 17 1.170 1.470 1.573 1.00 0.00 H new ATOM 0 HZ PHE A 17 -0.431 3.059 2.560 1.00 0.00 H new ATOM 257 N ASP A 18 2.885 1.918 8.632 1.00 0.00 N ATOM 258 CA ASP A 18 2.587 1.850 10.058 1.00 0.00 C ATOM 259 C ASP A 18 1.515 0.806 10.350 1.00 0.00 C ATOM 260 O ASP A 18 0.434 1.133 10.840 1.00 0.00 O ATOM 261 CB ASP A 18 2.128 3.215 10.568 1.00 0.00 C ATOM 262 CG ASP A 18 2.536 3.461 12.007 1.00 0.00 C ATOM 263 OD1 ASP A 18 2.176 2.638 12.875 1.00 0.00 O ATOM 264 OD2 ASP A 18 3.216 4.476 12.266 1.00 0.00 O ATOM 0 H ASP A 18 2.500 2.736 8.159 1.00 0.00 H new ATOM 0 HA ASP A 18 3.501 1.558 10.575 1.00 0.00 H new ATOM 0 HB2 ASP A 18 2.549 3.997 9.935 1.00 0.00 H new ATOM 0 HB3 ASP A 18 1.044 3.286 10.483 1.00 0.00 H new ATOM 269 N VAL A 19 1.826 -0.451 10.056 1.00 0.00 N ATOM 270 CA VAL A 19 0.897 -1.548 10.300 1.00 0.00 C ATOM 271 C VAL A 19 0.392 -1.524 11.739 1.00 0.00 C ATOM 272 O VAL A 19 -0.685 -2.039 12.039 1.00 0.00 O ATOM 273 CB VAL A 19 1.548 -2.914 10.013 1.00 0.00 C ATOM 274 CG1 VAL A 19 1.461 -3.241 8.530 1.00 0.00 C ATOM 275 CG2 VAL A 19 2.993 -2.930 10.490 1.00 0.00 C ATOM 0 H VAL A 19 2.716 -0.736 9.648 1.00 0.00 H new ATOM 0 HA VAL A 19 0.056 -1.411 9.620 1.00 0.00 H new ATOM 0 HB VAL A 19 1.003 -3.681 10.564 1.00 0.00 H new ATOM 0 HG11 VAL A 19 1.925 -4.209 8.343 1.00 0.00 H new ATOM 0 HG12 VAL A 19 0.415 -3.275 8.226 1.00 0.00 H new ATOM 0 HG13 VAL A 19 1.980 -2.473 7.957 1.00 0.00 H new ATOM 0 HG21 VAL A 19 3.435 -3.903 10.278 1.00 0.00 H new ATOM 0 HG22 VAL A 19 3.556 -2.155 9.970 1.00 0.00 H new ATOM 0 HG23 VAL A 19 3.024 -2.743 11.563 1.00 0.00 H new ATOM 285 N ASN A 20 1.172 -0.911 12.622 1.00 0.00 N ATOM 286 CA ASN A 20 0.807 -0.810 14.027 1.00 0.00 C ATOM 287 C ASN A 20 -0.333 0.185 14.231 1.00 0.00 C ATOM 288 O ASN A 20 -1.039 0.134 15.238 1.00 0.00 O ATOM 289 CB ASN A 20 2.022 -0.383 14.852 1.00 0.00 C ATOM 290 CG ASN A 20 3.260 -1.190 14.517 1.00 0.00 C ATOM 291 OD1 ASN A 20 4.374 -0.665 14.513 1.00 0.00 O ATOM 292 ND2 ASN A 20 3.072 -2.472 14.228 1.00 0.00 N ATOM 0 H ASN A 20 2.064 -0.476 12.387 1.00 0.00 H new ATOM 0 HA ASN A 20 0.467 -1.791 14.360 1.00 0.00 H new ATOM 0 HB2 ASN A 20 2.223 0.674 14.678 1.00 0.00 H new ATOM 0 HB3 ASN A 20 1.795 -0.494 15.912 1.00 0.00 H new ATOM 0 HD21 ASN A 20 3.868 -3.063 13.991 1.00 0.00 H new ATOM 0 HD22 ASN A 20 2.131 -2.866 14.243 1.00 0.00 H new ATOM 299 N ASN A 21 -0.505 1.095 13.274 1.00 0.00 N ATOM 300 CA ASN A 21 -1.552 2.107 13.366 1.00 0.00 C ATOM 301 C ASN A 21 -2.340 2.217 12.062 1.00 0.00 C ATOM 302 O ASN A 21 -2.975 3.238 11.798 1.00 0.00 O ATOM 303 CB ASN A 21 -0.943 3.466 13.722 1.00 0.00 C ATOM 304 CG ASN A 21 -0.267 3.461 15.079 1.00 0.00 C ATOM 305 OD1 ASN A 21 0.870 3.009 15.217 1.00 0.00 O ATOM 306 ND2 ASN A 21 -0.963 3.970 16.088 1.00 0.00 N ATOM 0 H ASN A 21 0.065 1.151 12.430 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.241 1.801 14.153 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -0.217 3.746 12.959 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -1.725 4.225 13.712 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -0.558 3.998 17.024 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -1.902 4.334 15.927 1.00 0.00 H new ATOM 313 N LEU A 22 -2.305 1.162 11.254 1.00 0.00 N ATOM 314 CA LEU A 22 -3.030 1.151 9.986 1.00 0.00 C ATOM 315 C LEU A 22 -4.537 1.087 10.212 1.00 0.00 C ATOM 316 O LEU A 22 -5.000 0.683 11.279 1.00 0.00 O ATOM 317 CB LEU A 22 -2.583 -0.025 9.118 1.00 0.00 C ATOM 318 CG LEU A 22 -1.290 0.206 8.335 1.00 0.00 C ATOM 319 CD1 LEU A 22 -0.988 -0.988 7.443 1.00 0.00 C ATOM 320 CD2 LEU A 22 -1.393 1.478 7.508 1.00 0.00 C ATOM 0 H LEU A 22 -1.785 0.307 11.452 1.00 0.00 H new ATOM 0 HA LEU A 22 -2.799 2.081 9.467 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -2.453 -0.899 9.756 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -3.380 -0.261 8.413 1.00 0.00 H new ATOM 0 HG LEU A 22 -0.470 0.320 9.044 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -0.065 -0.807 6.893 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -0.875 -1.882 8.057 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -1.807 -1.133 6.739 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -0.465 1.629 6.956 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -2.222 1.390 6.806 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -1.565 2.328 8.168 1.00 0.00 H new ATOM 332 N ASP A 23 -5.298 1.499 9.201 1.00 0.00 N ATOM 333 CA ASP A 23 -6.753 1.498 9.288 1.00 0.00 C ATOM 334 C ASP A 23 -7.323 0.130 8.915 1.00 0.00 C ATOM 335 O ASP A 23 -6.852 -0.513 7.977 1.00 0.00 O ATOM 336 CB ASP A 23 -7.339 2.573 8.370 1.00 0.00 C ATOM 337 CG ASP A 23 -8.792 2.873 8.683 1.00 0.00 C ATOM 338 OD1 ASP A 23 -9.049 3.643 9.631 1.00 0.00 O ATOM 339 OD2 ASP A 23 -9.673 2.336 7.979 1.00 0.00 O ATOM 0 H ASP A 23 -4.929 1.838 8.312 1.00 0.00 H new ATOM 0 HA ASP A 23 -7.030 1.717 10.319 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -6.753 3.487 8.466 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -7.253 2.247 7.333 1.00 0.00 H new ATOM 344 N PRO A 24 -8.355 -0.332 9.644 1.00 0.00 N ATOM 345 CA PRO A 24 -8.986 -1.632 9.387 1.00 0.00 C ATOM 346 C PRO A 24 -9.469 -1.777 7.948 1.00 0.00 C ATOM 347 O PRO A 24 -9.701 -2.887 7.471 1.00 0.00 O ATOM 348 CB PRO A 24 -10.177 -1.652 10.349 1.00 0.00 C ATOM 349 CG PRO A 24 -9.807 -0.702 11.435 1.00 0.00 C ATOM 350 CD PRO A 24 -8.978 0.368 10.783 1.00 0.00 C ATOM 0 HA PRO A 24 -8.284 -2.453 9.535 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -11.095 -1.342 9.849 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -10.351 -2.654 10.742 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -10.696 -0.277 11.902 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -9.245 -1.207 12.221 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -9.591 1.207 10.453 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -8.230 0.770 11.466 1.00 0.00 H new ATOM 358 N ASP A 25 -9.623 -0.650 7.262 1.00 0.00 N ATOM 359 CA ASP A 25 -10.092 -0.657 5.883 1.00 0.00 C ATOM 360 C ASP A 25 -8.956 -0.970 4.915 1.00 0.00 C ATOM 361 O ASP A 25 -9.031 -1.927 4.143 1.00 0.00 O ATOM 362 CB ASP A 25 -10.718 0.694 5.532 1.00 0.00 C ATOM 363 CG ASP A 25 -11.973 0.973 6.335 1.00 0.00 C ATOM 364 OD1 ASP A 25 -12.596 0.005 6.819 1.00 0.00 O ATOM 365 OD2 ASP A 25 -12.333 2.161 6.480 1.00 0.00 O ATOM 0 H ASP A 25 -9.430 0.278 7.638 1.00 0.00 H new ATOM 0 HA ASP A 25 -10.845 -1.439 5.788 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -9.991 1.486 5.711 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -10.957 0.716 4.469 1.00 0.00 H new ATOM 370 N LEU A 26 -7.909 -0.153 4.951 1.00 0.00 N ATOM 371 CA LEU A 26 -6.766 -0.344 4.065 1.00 0.00 C ATOM 372 C LEU A 26 -5.976 -1.587 4.450 1.00 0.00 C ATOM 373 O LEU A 26 -5.562 -2.361 3.587 1.00 0.00 O ATOM 374 CB LEU A 26 -5.856 0.886 4.086 1.00 0.00 C ATOM 375 CG LEU A 26 -5.209 1.196 5.436 1.00 0.00 C ATOM 376 CD1 LEU A 26 -3.816 0.587 5.514 1.00 0.00 C ATOM 377 CD2 LEU A 26 -5.152 2.699 5.656 1.00 0.00 C ATOM 0 H LEU A 26 -7.828 0.645 5.581 1.00 0.00 H new ATOM 0 HA LEU A 26 -7.148 -0.481 3.053 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -5.067 0.747 3.347 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -6.437 1.753 3.772 1.00 0.00 H new ATOM 0 HG LEU A 26 -5.817 0.753 6.225 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -3.371 0.818 6.482 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -3.884 -0.494 5.395 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -3.193 1.000 4.721 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -4.689 2.908 6.621 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -4.563 3.161 4.863 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -6.163 3.107 5.642 1.00 0.00 H new ATOM 389 N ARG A 27 -5.768 -1.779 5.748 1.00 0.00 N ATOM 390 CA ARG A 27 -5.039 -2.944 6.230 1.00 0.00 C ATOM 391 C ARG A 27 -5.680 -4.220 5.697 1.00 0.00 C ATOM 392 O ARG A 27 -4.994 -5.199 5.406 1.00 0.00 O ATOM 393 CB ARG A 27 -5.007 -2.963 7.761 1.00 0.00 C ATOM 394 CG ARG A 27 -6.338 -3.324 8.399 1.00 0.00 C ATOM 395 CD ARG A 27 -6.439 -4.814 8.677 1.00 0.00 C ATOM 396 NE ARG A 27 -7.824 -5.252 8.824 1.00 0.00 N ATOM 397 CZ ARG A 27 -8.547 -5.049 9.921 1.00 0.00 C ATOM 398 NH1 ARG A 27 -8.018 -4.417 10.960 1.00 0.00 N ATOM 399 NH2 ARG A 27 -9.801 -5.477 9.979 1.00 0.00 N ATOM 0 H ARG A 27 -6.092 -1.147 6.480 1.00 0.00 H new ATOM 0 HA ARG A 27 -4.013 -2.887 5.866 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -4.252 -3.677 8.090 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -4.697 -1.982 8.121 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -6.458 -2.771 9.330 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -7.152 -3.020 7.741 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -5.969 -5.367 7.864 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -5.886 -5.051 9.586 1.00 0.00 H new ATOM 0 HE ARG A 27 -8.261 -5.740 8.042 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -7.054 -4.085 10.919 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -8.575 -4.262 11.800 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -10.212 -5.962 9.181 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -10.355 -5.321 10.821 1.00 0.00 H new ATOM 413 N SER A 28 -7.002 -4.192 5.560 1.00 0.00 N ATOM 414 CA SER A 28 -7.742 -5.331 5.036 1.00 0.00 C ATOM 415 C SER A 28 -7.336 -5.620 3.595 1.00 0.00 C ATOM 416 O SER A 28 -7.216 -6.778 3.193 1.00 0.00 O ATOM 417 CB SER A 28 -9.247 -5.066 5.109 1.00 0.00 C ATOM 418 OG SER A 28 -9.833 -5.744 6.207 1.00 0.00 O ATOM 0 H SER A 28 -7.582 -3.390 5.806 1.00 0.00 H new ATOM 0 HA SER A 28 -7.504 -6.202 5.647 1.00 0.00 H new ATOM 0 HB2 SER A 28 -9.426 -3.995 5.202 1.00 0.00 H new ATOM 0 HB3 SER A 28 -9.722 -5.390 4.183 1.00 0.00 H new ATOM 0 HG SER A 28 -9.982 -5.111 6.940 1.00 0.00 H new ATOM 424 N LEU A 29 -7.125 -4.559 2.821 1.00 0.00 N ATOM 425 CA LEU A 29 -6.726 -4.699 1.426 1.00 0.00 C ATOM 426 C LEU A 29 -5.448 -5.522 1.314 1.00 0.00 C ATOM 427 O LEU A 29 -5.411 -6.538 0.619 1.00 0.00 O ATOM 428 CB LEU A 29 -6.520 -3.322 0.787 1.00 0.00 C ATOM 429 CG LEU A 29 -5.831 -3.337 -0.579 1.00 0.00 C ATOM 430 CD1 LEU A 29 -6.592 -4.226 -1.550 1.00 0.00 C ATOM 431 CD2 LEU A 29 -5.709 -1.924 -1.129 1.00 0.00 C ATOM 0 H LEU A 29 -7.224 -3.594 3.137 1.00 0.00 H new ATOM 0 HA LEU A 29 -7.523 -5.218 0.894 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -7.491 -2.839 0.681 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -5.930 -2.707 1.467 1.00 0.00 H new ATOM 0 HG LEU A 29 -4.828 -3.745 -0.455 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -6.088 -4.225 -2.516 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -6.627 -5.243 -1.161 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -7.607 -3.848 -1.670 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -5.217 -1.953 -2.101 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -6.702 -1.489 -1.238 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -5.120 -1.316 -0.442 1.00 0.00 H new ATOM 443 N PHE A 30 -4.404 -5.084 2.011 1.00 0.00 N ATOM 444 CA PHE A 30 -3.128 -5.789 1.999 1.00 0.00 C ATOM 445 C PHE A 30 -3.331 -7.272 2.292 1.00 0.00 C ATOM 446 O PHE A 30 -2.749 -8.132 1.631 1.00 0.00 O ATOM 447 CB PHE A 30 -2.172 -5.174 3.025 1.00 0.00 C ATOM 448 CG PHE A 30 -2.031 -3.681 2.902 1.00 0.00 C ATOM 449 CD1 PHE A 30 -2.178 -3.053 1.674 1.00 0.00 C ATOM 450 CD2 PHE A 30 -1.746 -2.906 4.015 1.00 0.00 C ATOM 451 CE1 PHE A 30 -2.047 -1.682 1.561 1.00 0.00 C ATOM 452 CE2 PHE A 30 -1.614 -1.534 3.907 1.00 0.00 C ATOM 453 CZ PHE A 30 -1.765 -0.922 2.678 1.00 0.00 C ATOM 0 H PHE A 30 -4.417 -4.245 2.591 1.00 0.00 H new ATOM 0 HA PHE A 30 -2.690 -5.690 1.006 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -2.525 -5.415 4.028 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -1.190 -5.633 2.914 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -2.397 -3.642 0.796 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -1.626 -3.379 4.978 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -2.165 -1.205 0.599 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -1.393 -0.942 4.783 1.00 0.00 H new ATOM 0 HZ PHE A 30 -1.663 0.150 2.591 1.00 0.00 H new ATOM 463 N SER A 31 -4.172 -7.563 3.280 1.00 0.00 N ATOM 464 CA SER A 31 -4.475 -8.941 3.646 1.00 0.00 C ATOM 465 C SER A 31 -5.141 -9.673 2.486 1.00 0.00 C ATOM 466 O SER A 31 -4.674 -10.725 2.051 1.00 0.00 O ATOM 467 CB SER A 31 -5.385 -8.978 4.876 1.00 0.00 C ATOM 468 OG SER A 31 -4.927 -8.086 5.878 1.00 0.00 O ATOM 0 H SER A 31 -4.656 -6.862 3.841 1.00 0.00 H new ATOM 0 HA SER A 31 -3.537 -9.443 3.883 1.00 0.00 H new ATOM 0 HB2 SER A 31 -6.402 -8.714 4.587 1.00 0.00 H new ATOM 0 HB3 SER A 31 -5.420 -9.991 5.276 1.00 0.00 H new ATOM 0 HG SER A 31 -5.161 -7.167 5.630 1.00 0.00 H new ATOM 474 N ARG A 32 -6.237 -9.107 1.990 1.00 0.00 N ATOM 475 CA ARG A 32 -6.970 -9.701 0.878 1.00 0.00 C ATOM 476 C ARG A 32 -6.060 -9.892 -0.331 1.00 0.00 C ATOM 477 O ARG A 32 -6.243 -10.821 -1.118 1.00 0.00 O ATOM 478 CB ARG A 32 -8.162 -8.820 0.497 1.00 0.00 C ATOM 479 CG ARG A 32 -9.378 -9.023 1.385 1.00 0.00 C ATOM 480 CD ARG A 32 -10.046 -7.701 1.728 1.00 0.00 C ATOM 481 NE ARG A 32 -11.363 -7.579 1.109 1.00 0.00 N ATOM 482 CZ ARG A 32 -12.280 -6.698 1.496 1.00 0.00 C ATOM 483 NH1 ARG A 32 -12.023 -5.866 2.496 1.00 0.00 N ATOM 484 NH2 ARG A 32 -13.456 -6.649 0.884 1.00 0.00 N ATOM 0 H ARG A 32 -6.637 -8.237 2.341 1.00 0.00 H new ATOM 0 HA ARG A 32 -7.335 -10.678 1.196 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -7.859 -7.774 0.544 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -8.439 -9.026 -0.537 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -10.093 -9.673 0.881 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -9.079 -9.529 2.303 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -10.144 -7.614 2.810 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -9.412 -6.878 1.398 1.00 0.00 H new ATOM 0 HE ARG A 32 -11.592 -8.205 0.337 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -11.120 -5.901 2.970 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -12.728 -5.191 2.792 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -13.658 -7.288 0.115 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -14.158 -5.972 1.182 1.00 0.00 H new ATOM 498 N ALA A 33 -5.077 -9.009 -0.469 1.00 0.00 N ATOM 499 CA ALA A 33 -4.136 -9.080 -1.579 1.00 0.00 C ATOM 500 C ALA A 33 -3.028 -10.091 -1.298 1.00 0.00 C ATOM 501 O ALA A 33 -2.378 -10.584 -2.220 1.00 0.00 O ATOM 502 CB ALA A 33 -3.542 -7.707 -1.855 1.00 0.00 C ATOM 0 H ALA A 33 -4.912 -8.235 0.175 1.00 0.00 H new ATOM 0 HA ALA A 33 -4.680 -9.414 -2.463 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -2.841 -7.774 -2.687 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -4.340 -7.010 -2.109 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -3.019 -7.352 -0.967 1.00 0.00 H new ATOM 508 N GLY A 34 -2.816 -10.394 -0.021 1.00 0.00 N ATOM 509 CA GLY A 34 -1.781 -11.339 0.355 1.00 0.00 C ATOM 510 C GLY A 34 -0.516 -10.659 0.852 1.00 0.00 C ATOM 511 O GLY A 34 0.505 -11.316 1.056 1.00 0.00 O ATOM 0 H GLY A 34 -3.342 -10.002 0.760 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -2.163 -11.999 1.134 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -1.538 -11.966 -0.503 1.00 0.00 H new ATOM 515 N ILE A 35 -0.579 -9.343 1.047 1.00 0.00 N ATOM 516 CA ILE A 35 0.571 -8.587 1.525 1.00 0.00 C ATOM 517 C ILE A 35 0.645 -8.601 3.048 1.00 0.00 C ATOM 518 O ILE A 35 -0.202 -8.020 3.726 1.00 0.00 O ATOM 519 CB ILE A 35 0.522 -7.127 1.040 1.00 0.00 C ATOM 520 CG1 ILE A 35 0.349 -7.077 -0.479 1.00 0.00 C ATOM 521 CG2 ILE A 35 1.781 -6.384 1.459 1.00 0.00 C ATOM 522 CD1 ILE A 35 -0.093 -5.725 -0.994 1.00 0.00 C ATOM 0 H ILE A 35 -1.414 -8.781 0.881 1.00 0.00 H new ATOM 0 HA ILE A 35 1.459 -9.070 1.116 1.00 0.00 H new ATOM 0 HB ILE A 35 -0.335 -6.637 1.502 1.00 0.00 H new ATOM 0 HG12 ILE A 35 1.293 -7.346 -0.953 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -0.383 -7.827 -0.778 1.00 0.00 H new ATOM 0 HG21 ILE A 35 1.729 -5.353 1.108 1.00 0.00 H new ATOM 0 HG22 ILE A 35 1.864 -6.393 2.546 1.00 0.00 H new ATOM 0 HG23 ILE A 35 2.653 -6.872 1.024 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -0.195 -5.764 -2.079 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -1.052 -5.462 -0.549 1.00 0.00 H new ATOM 0 HD13 ILE A 35 0.650 -4.973 -0.726 1.00 0.00 H new ATOM 534 N SER A 36 1.665 -9.267 3.579 1.00 0.00 N ATOM 535 CA SER A 36 1.852 -9.352 5.022 1.00 0.00 C ATOM 536 C SER A 36 2.650 -8.159 5.537 1.00 0.00 C ATOM 537 O SER A 36 3.239 -7.412 4.756 1.00 0.00 O ATOM 538 CB SER A 36 2.567 -10.654 5.388 1.00 0.00 C ATOM 539 OG SER A 36 3.649 -10.907 4.509 1.00 0.00 O ATOM 0 H SER A 36 2.374 -9.755 3.032 1.00 0.00 H new ATOM 0 HA SER A 36 0.869 -9.340 5.493 1.00 0.00 H new ATOM 0 HB2 SER A 36 2.933 -10.595 6.413 1.00 0.00 H new ATOM 0 HB3 SER A 36 1.861 -11.484 5.349 1.00 0.00 H new ATOM 0 HG SER A 36 3.640 -10.251 3.781 1.00 0.00 H new ATOM 545 N GLU A 37 2.669 -7.987 6.855 1.00 0.00 N ATOM 546 CA GLU A 37 3.397 -6.884 7.468 1.00 0.00 C ATOM 547 C GLU A 37 4.840 -6.847 6.976 1.00 0.00 C ATOM 548 O GLU A 37 5.456 -5.784 6.907 1.00 0.00 O ATOM 549 CB GLU A 37 3.366 -7.007 8.993 1.00 0.00 C ATOM 550 CG GLU A 37 2.196 -6.281 9.637 1.00 0.00 C ATOM 551 CD GLU A 37 1.449 -7.143 10.635 1.00 0.00 C ATOM 552 OE1 GLU A 37 2.057 -8.092 11.173 1.00 0.00 O ATOM 553 OE2 GLU A 37 0.255 -6.869 10.880 1.00 0.00 O ATOM 0 H GLU A 37 2.189 -8.597 7.517 1.00 0.00 H new ATOM 0 HA GLU A 37 2.909 -5.953 7.178 1.00 0.00 H new ATOM 0 HB2 GLU A 37 3.322 -8.062 9.264 1.00 0.00 H new ATOM 0 HB3 GLU A 37 4.297 -6.612 9.400 1.00 0.00 H new ATOM 0 HG2 GLU A 37 2.562 -5.385 10.139 1.00 0.00 H new ATOM 0 HG3 GLU A 37 1.506 -5.952 8.860 1.00 0.00 H new ATOM 560 N ALA A 38 5.370 -8.014 6.623 1.00 0.00 N ATOM 561 CA ALA A 38 6.737 -8.110 6.124 1.00 0.00 C ATOM 562 C ALA A 38 6.946 -7.173 4.939 1.00 0.00 C ATOM 563 O ALA A 38 7.937 -6.446 4.877 1.00 0.00 O ATOM 564 CB ALA A 38 7.060 -9.544 5.734 1.00 0.00 C ATOM 0 H ALA A 38 4.875 -8.904 6.673 1.00 0.00 H new ATOM 0 HA ALA A 38 7.415 -7.807 6.922 1.00 0.00 H new ATOM 0 HB1 ALA A 38 8.084 -9.599 5.364 1.00 0.00 H new ATOM 0 HB2 ALA A 38 6.954 -10.191 6.605 1.00 0.00 H new ATOM 0 HB3 ALA A 38 6.374 -9.872 4.953 1.00 0.00 H new ATOM 570 N GLN A 39 5.999 -7.191 4.006 1.00 0.00 N ATOM 571 CA GLN A 39 6.071 -6.332 2.830 1.00 0.00 C ATOM 572 C GLN A 39 5.649 -4.909 3.176 1.00 0.00 C ATOM 573 O GLN A 39 6.145 -3.944 2.597 1.00 0.00 O ATOM 574 CB GLN A 39 5.183 -6.882 1.711 1.00 0.00 C ATOM 575 CG GLN A 39 5.641 -8.230 1.179 1.00 0.00 C ATOM 576 CD GLN A 39 4.510 -9.235 1.082 1.00 0.00 C ATOM 577 OE1 GLN A 39 4.023 -9.739 2.094 1.00 0.00 O ATOM 578 NE2 GLN A 39 4.086 -9.533 -0.141 1.00 0.00 N ATOM 0 H GLN A 39 5.174 -7.790 4.042 1.00 0.00 H new ATOM 0 HA GLN A 39 7.105 -6.315 2.485 1.00 0.00 H new ATOM 0 HB2 GLN A 39 4.162 -6.975 2.081 1.00 0.00 H new ATOM 0 HB3 GLN A 39 5.161 -6.165 0.890 1.00 0.00 H new ATOM 0 HG2 GLN A 39 6.087 -8.095 0.194 1.00 0.00 H new ATOM 0 HG3 GLN A 39 6.420 -8.627 1.830 1.00 0.00 H new ATOM 0 HE21 GLN A 39 4.518 -9.091 -0.952 1.00 0.00 H new ATOM 0 HE22 GLN A 39 3.328 -10.203 -0.269 1.00 0.00 H new ATOM 587 N LEU A 40 4.738 -4.785 4.135 1.00 0.00 N ATOM 588 CA LEU A 40 4.255 -3.478 4.560 1.00 0.00 C ATOM 589 C LEU A 40 5.345 -2.719 5.309 1.00 0.00 C ATOM 590 O LEU A 40 5.350 -1.489 5.338 1.00 0.00 O ATOM 591 CB LEU A 40 3.020 -3.630 5.450 1.00 0.00 C ATOM 592 CG LEU A 40 1.810 -4.278 4.772 1.00 0.00 C ATOM 593 CD1 LEU A 40 0.721 -4.573 5.792 1.00 0.00 C ATOM 594 CD2 LEU A 40 1.278 -3.383 3.664 1.00 0.00 C ATOM 0 H LEU A 40 4.320 -5.572 4.631 1.00 0.00 H new ATOM 0 HA LEU A 40 3.983 -2.910 3.670 1.00 0.00 H new ATOM 0 HB2 LEU A 40 3.290 -4.225 6.322 1.00 0.00 H new ATOM 0 HB3 LEU A 40 2.729 -2.644 5.814 1.00 0.00 H new ATOM 0 HG LEU A 40 2.128 -5.221 4.328 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -0.131 -5.033 5.292 1.00 0.00 H new ATOM 0 HD12 LEU A 40 1.108 -5.254 6.550 1.00 0.00 H new ATOM 0 HD13 LEU A 40 0.405 -3.644 6.266 1.00 0.00 H new ATOM 0 HD21 LEU A 40 0.418 -3.859 3.193 1.00 0.00 H new ATOM 0 HD22 LEU A 40 0.976 -2.424 4.084 1.00 0.00 H new ATOM 0 HD23 LEU A 40 2.058 -3.224 2.919 1.00 0.00 H new ATOM 606 N THR A 41 6.274 -3.461 5.903 1.00 0.00 N ATOM 607 CA THR A 41 7.373 -2.859 6.648 1.00 0.00 C ATOM 608 C THR A 41 8.642 -2.757 5.797 1.00 0.00 C ATOM 609 O THR A 41 9.640 -2.182 6.232 1.00 0.00 O ATOM 610 CB THR A 41 7.659 -3.672 7.911 1.00 0.00 C ATOM 611 OG1 THR A 41 8.164 -4.954 7.576 1.00 0.00 O ATOM 612 CG2 THR A 41 6.439 -3.870 8.783 1.00 0.00 C ATOM 0 H THR A 41 6.287 -4.481 5.883 1.00 0.00 H new ATOM 0 HA THR A 41 7.072 -1.849 6.925 1.00 0.00 H new ATOM 0 HB THR A 41 8.393 -3.092 8.470 1.00 0.00 H new ATOM 0 HG1 THR A 41 7.425 -5.535 7.299 1.00 0.00 H new ATOM 0 HG21 THR A 41 6.711 -4.454 9.662 1.00 0.00 H new ATOM 0 HG22 THR A 41 6.055 -2.899 9.097 1.00 0.00 H new ATOM 0 HG23 THR A 41 5.671 -4.399 8.219 1.00 0.00 H new ATOM 620 N ASP A 42 8.603 -3.311 4.585 1.00 0.00 N ATOM 621 CA ASP A 42 9.753 -3.265 3.689 1.00 0.00 C ATOM 622 C ASP A 42 9.806 -1.932 2.950 1.00 0.00 C ATOM 623 O ASP A 42 8.943 -1.635 2.127 1.00 0.00 O ATOM 624 CB ASP A 42 9.684 -4.415 2.682 1.00 0.00 C ATOM 625 CG ASP A 42 11.042 -4.758 2.100 1.00 0.00 C ATOM 626 OD1 ASP A 42 12.009 -4.015 2.370 1.00 0.00 O ATOM 627 OD2 ASP A 42 11.138 -5.771 1.375 1.00 0.00 O ATOM 0 H ASP A 42 7.790 -3.795 4.204 1.00 0.00 H new ATOM 0 HA ASP A 42 10.658 -3.368 4.288 1.00 0.00 H new ATOM 0 HB2 ASP A 42 9.268 -5.297 3.170 1.00 0.00 H new ATOM 0 HB3 ASP A 42 9.003 -4.146 1.874 1.00 0.00 H new ATOM 632 N ALA A 43 10.832 -1.138 3.240 1.00 0.00 N ATOM 633 CA ALA A 43 10.984 0.175 2.619 1.00 0.00 C ATOM 634 C ALA A 43 10.766 0.111 1.109 1.00 0.00 C ATOM 635 O ALA A 43 10.277 1.065 0.504 1.00 0.00 O ATOM 636 CB ALA A 43 12.358 0.750 2.931 1.00 0.00 C ATOM 0 H ALA A 43 11.571 -1.380 3.901 1.00 0.00 H new ATOM 0 HA ALA A 43 10.220 0.831 3.037 1.00 0.00 H new ATOM 0 HB1 ALA A 43 12.458 1.729 2.462 1.00 0.00 H new ATOM 0 HB2 ALA A 43 12.474 0.851 4.010 1.00 0.00 H new ATOM 0 HB3 ALA A 43 13.128 0.082 2.545 1.00 0.00 H new ATOM 642 N GLU A 44 11.132 -1.015 0.506 1.00 0.00 N ATOM 643 CA GLU A 44 10.974 -1.194 -0.933 1.00 0.00 C ATOM 644 C GLU A 44 9.507 -1.390 -1.305 1.00 0.00 C ATOM 645 O GLU A 44 8.944 -0.616 -2.079 1.00 0.00 O ATOM 646 CB GLU A 44 11.794 -2.394 -1.411 1.00 0.00 C ATOM 647 CG GLU A 44 11.599 -2.713 -2.884 1.00 0.00 C ATOM 648 CD GLU A 44 12.502 -3.833 -3.361 1.00 0.00 C ATOM 649 OE1 GLU A 44 13.704 -3.811 -3.023 1.00 0.00 O ATOM 650 OE2 GLU A 44 12.007 -4.732 -4.072 1.00 0.00 O ATOM 0 H GLU A 44 11.539 -1.816 0.990 1.00 0.00 H new ATOM 0 HA GLU A 44 11.336 -0.291 -1.425 1.00 0.00 H new ATOM 0 HB2 GLU A 44 12.850 -2.199 -1.226 1.00 0.00 H new ATOM 0 HB3 GLU A 44 11.523 -3.268 -0.819 1.00 0.00 H new ATOM 0 HG2 GLU A 44 10.559 -2.990 -3.058 1.00 0.00 H new ATOM 0 HG3 GLU A 44 11.793 -1.818 -3.475 1.00 0.00 H new ATOM 657 N THR A 45 8.896 -2.433 -0.753 1.00 0.00 N ATOM 658 CA THR A 45 7.500 -2.741 -1.038 1.00 0.00 C ATOM 659 C THR A 45 6.569 -1.679 -0.460 1.00 0.00 C ATOM 660 O THR A 45 5.561 -1.331 -1.070 1.00 0.00 O ATOM 661 CB THR A 45 7.136 -4.118 -0.479 1.00 0.00 C ATOM 662 OG1 THR A 45 8.295 -4.918 -0.322 1.00 0.00 O ATOM 663 CG2 THR A 45 6.163 -4.881 -1.351 1.00 0.00 C ATOM 0 H THR A 45 9.346 -3.080 -0.105 1.00 0.00 H new ATOM 0 HA THR A 45 7.374 -2.749 -2.121 1.00 0.00 H new ATOM 0 HB THR A 45 6.659 -3.923 0.481 1.00 0.00 H new ATOM 0 HG1 THR A 45 8.042 -5.794 0.038 1.00 0.00 H new ATOM 0 HG21 THR A 45 5.948 -5.848 -0.896 1.00 0.00 H new ATOM 0 HG22 THR A 45 5.238 -4.312 -1.448 1.00 0.00 H new ATOM 0 HG23 THR A 45 6.601 -5.033 -2.338 1.00 0.00 H new ATOM 671 N SER A 46 6.913 -1.152 0.709 1.00 0.00 N ATOM 672 CA SER A 46 6.093 -0.125 1.339 1.00 0.00 C ATOM 673 C SER A 46 5.914 1.057 0.396 1.00 0.00 C ATOM 674 O SER A 46 4.841 1.653 0.329 1.00 0.00 O ATOM 675 CB SER A 46 6.727 0.350 2.649 1.00 0.00 C ATOM 676 OG SER A 46 5.738 0.625 3.625 1.00 0.00 O ATOM 0 H SER A 46 7.746 -1.416 1.236 1.00 0.00 H new ATOM 0 HA SER A 46 5.118 -0.558 1.561 1.00 0.00 H new ATOM 0 HB2 SER A 46 7.410 -0.413 3.024 1.00 0.00 H new ATOM 0 HB3 SER A 46 7.320 1.246 2.465 1.00 0.00 H new ATOM 0 HG SER A 46 5.528 -0.195 4.118 1.00 0.00 H new ATOM 682 N LYS A 47 6.977 1.384 -0.332 1.00 0.00 N ATOM 683 CA LYS A 47 6.955 2.489 -1.283 1.00 0.00 C ATOM 684 C LYS A 47 5.934 2.248 -2.392 1.00 0.00 C ATOM 685 O LYS A 47 5.079 3.091 -2.658 1.00 0.00 O ATOM 686 CB LYS A 47 8.346 2.683 -1.893 1.00 0.00 C ATOM 687 CG LYS A 47 8.403 3.769 -2.955 1.00 0.00 C ATOM 688 CD LYS A 47 8.767 5.114 -2.353 1.00 0.00 C ATOM 689 CE LYS A 47 9.451 6.015 -3.368 1.00 0.00 C ATOM 690 NZ LYS A 47 10.935 5.947 -3.261 1.00 0.00 N ATOM 0 H LYS A 47 7.871 0.895 -0.280 1.00 0.00 H new ATOM 0 HA LYS A 47 6.664 3.390 -0.743 1.00 0.00 H new ATOM 0 HB2 LYS A 47 9.050 2.928 -1.098 1.00 0.00 H new ATOM 0 HB3 LYS A 47 8.675 1.741 -2.332 1.00 0.00 H new ATOM 0 HG2 LYS A 47 9.136 3.499 -3.715 1.00 0.00 H new ATOM 0 HG3 LYS A 47 7.437 3.842 -3.455 1.00 0.00 H new ATOM 0 HD2 LYS A 47 7.866 5.602 -1.981 1.00 0.00 H new ATOM 0 HD3 LYS A 47 9.425 4.964 -1.497 1.00 0.00 H new ATOM 0 HE2 LYS A 47 9.146 5.726 -4.374 1.00 0.00 H new ATOM 0 HE3 LYS A 47 9.123 7.044 -3.219 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 11.363 6.576 -3.970 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 11.229 6.247 -2.310 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 11.251 4.970 -3.428 1.00 0.00 H new ATOM 704 N LEU A 48 6.057 1.112 -3.067 1.00 0.00 N ATOM 705 CA LEU A 48 5.154 0.779 -4.161 1.00 0.00 C ATOM 706 C LEU A 48 3.732 0.541 -3.653 1.00 0.00 C ATOM 707 O LEU A 48 2.761 0.791 -4.367 1.00 0.00 O ATOM 708 CB LEU A 48 5.662 -0.452 -4.920 1.00 0.00 C ATOM 709 CG LEU A 48 5.353 -1.801 -4.268 1.00 0.00 C ATOM 710 CD1 LEU A 48 3.924 -2.226 -4.568 1.00 0.00 C ATOM 711 CD2 LEU A 48 6.337 -2.859 -4.745 1.00 0.00 C ATOM 0 H LEU A 48 6.770 0.408 -2.877 1.00 0.00 H new ATOM 0 HA LEU A 48 5.130 1.628 -4.844 1.00 0.00 H new ATOM 0 HB2 LEU A 48 5.230 -0.444 -5.921 1.00 0.00 H new ATOM 0 HB3 LEU A 48 6.742 -0.364 -5.038 1.00 0.00 H new ATOM 0 HG LEU A 48 5.458 -1.694 -3.188 1.00 0.00 H new ATOM 0 HD11 LEU A 48 3.724 -3.188 -4.096 1.00 0.00 H new ATOM 0 HD12 LEU A 48 3.233 -1.479 -4.178 1.00 0.00 H new ATOM 0 HD13 LEU A 48 3.790 -2.316 -5.646 1.00 0.00 H new ATOM 0 HD21 LEU A 48 6.103 -3.813 -4.272 1.00 0.00 H new ATOM 0 HD22 LEU A 48 6.263 -2.963 -5.827 1.00 0.00 H new ATOM 0 HD23 LEU A 48 7.351 -2.560 -4.478 1.00 0.00 H new ATOM 723 N ILE A 49 3.615 0.048 -2.422 1.00 0.00 N ATOM 724 CA ILE A 49 2.308 -0.236 -1.838 1.00 0.00 C ATOM 725 C ILE A 49 1.520 1.049 -1.574 1.00 0.00 C ATOM 726 O ILE A 49 0.458 1.259 -2.158 1.00 0.00 O ATOM 727 CB ILE A 49 2.438 -1.051 -0.529 1.00 0.00 C ATOM 728 CG1 ILE A 49 3.005 -2.439 -0.831 1.00 0.00 C ATOM 729 CG2 ILE A 49 1.093 -1.182 0.179 1.00 0.00 C ATOM 730 CD1 ILE A 49 3.681 -3.087 0.356 1.00 0.00 C ATOM 0 H ILE A 49 4.406 -0.162 -1.813 1.00 0.00 H new ATOM 0 HA ILE A 49 1.761 -0.834 -2.566 1.00 0.00 H new ATOM 0 HB ILE A 49 3.119 -0.517 0.134 1.00 0.00 H new ATOM 0 HG12 ILE A 49 2.198 -3.085 -1.176 1.00 0.00 H new ATOM 0 HG13 ILE A 49 3.722 -2.360 -1.648 1.00 0.00 H new ATOM 0 HG21 ILE A 49 1.219 -1.760 1.095 1.00 0.00 H new ATOM 0 HG22 ILE A 49 0.713 -0.190 0.425 1.00 0.00 H new ATOM 0 HG23 ILE A 49 0.385 -1.690 -0.476 1.00 0.00 H new ATOM 0 HD11 ILE A 49 4.059 -4.068 0.069 1.00 0.00 H new ATOM 0 HD12 ILE A 49 4.510 -2.462 0.689 1.00 0.00 H new ATOM 0 HD13 ILE A 49 2.962 -3.199 1.168 1.00 0.00 H new ATOM 742 N TYR A 50 2.023 1.898 -0.680 1.00 0.00 N ATOM 743 CA TYR A 50 1.321 3.135 -0.346 1.00 0.00 C ATOM 744 C TYR A 50 0.999 3.920 -1.618 1.00 0.00 C ATOM 745 O TYR A 50 -0.091 4.474 -1.761 1.00 0.00 O ATOM 746 CB TYR A 50 2.136 3.985 0.649 1.00 0.00 C ATOM 747 CG TYR A 50 3.074 4.998 0.020 1.00 0.00 C ATOM 748 CD1 TYR A 50 4.244 4.598 -0.606 1.00 0.00 C ATOM 749 CD2 TYR A 50 2.780 6.354 0.056 1.00 0.00 C ATOM 750 CE1 TYR A 50 5.097 5.521 -1.181 1.00 0.00 C ATOM 751 CE2 TYR A 50 3.626 7.284 -0.514 1.00 0.00 C ATOM 752 CZ TYR A 50 4.785 6.863 -1.132 1.00 0.00 C ATOM 753 OH TYR A 50 5.632 7.785 -1.702 1.00 0.00 O ATOM 0 H TYR A 50 2.901 1.756 -0.180 1.00 0.00 H new ATOM 0 HA TYR A 50 0.381 2.878 0.143 1.00 0.00 H new ATOM 0 HB2 TYR A 50 1.442 4.514 1.303 1.00 0.00 H new ATOM 0 HB3 TYR A 50 2.721 3.315 1.279 1.00 0.00 H new ATOM 0 HD1 TYR A 50 4.493 3.548 -0.645 1.00 0.00 H new ATOM 0 HD2 TYR A 50 1.873 6.687 0.539 1.00 0.00 H new ATOM 0 HE1 TYR A 50 6.004 5.192 -1.667 1.00 0.00 H new ATOM 0 HE2 TYR A 50 3.382 8.335 -0.476 1.00 0.00 H new ATOM 0 HH TYR A 50 6.192 8.189 -1.006 1.00 0.00 H new ATOM 763 N ASP A 51 1.954 3.944 -2.543 1.00 0.00 N ATOM 764 CA ASP A 51 1.774 4.640 -3.810 1.00 0.00 C ATOM 765 C ASP A 51 0.518 4.150 -4.520 1.00 0.00 C ATOM 766 O ASP A 51 -0.152 4.914 -5.214 1.00 0.00 O ATOM 767 CB ASP A 51 2.997 4.435 -4.707 1.00 0.00 C ATOM 768 CG ASP A 51 4.147 5.350 -4.334 1.00 0.00 C ATOM 769 OD1 ASP A 51 3.887 6.422 -3.747 1.00 0.00 O ATOM 770 OD2 ASP A 51 5.307 4.997 -4.631 1.00 0.00 O ATOM 0 H ASP A 51 2.861 3.489 -2.437 1.00 0.00 H new ATOM 0 HA ASP A 51 1.662 5.704 -3.602 1.00 0.00 H new ATOM 0 HB2 ASP A 51 3.325 3.398 -4.639 1.00 0.00 H new ATOM 0 HB3 ASP A 51 2.717 4.613 -5.745 1.00 0.00 H new ATOM 775 N PHE A 52 0.199 2.872 -4.336 1.00 0.00 N ATOM 776 CA PHE A 52 -0.990 2.293 -4.947 1.00 0.00 C ATOM 777 C PHE A 52 -2.244 2.948 -4.384 1.00 0.00 C ATOM 778 O PHE A 52 -3.201 3.210 -5.110 1.00 0.00 O ATOM 779 CB PHE A 52 -1.035 0.781 -4.711 1.00 0.00 C ATOM 780 CG PHE A 52 -2.294 0.132 -5.210 1.00 0.00 C ATOM 781 CD1 PHE A 52 -2.409 -0.258 -6.534 1.00 0.00 C ATOM 782 CD2 PHE A 52 -3.360 -0.090 -4.353 1.00 0.00 C ATOM 783 CE1 PHE A 52 -3.566 -0.856 -6.997 1.00 0.00 C ATOM 784 CE2 PHE A 52 -4.520 -0.689 -4.810 1.00 0.00 C ATOM 785 CZ PHE A 52 -4.622 -1.072 -6.133 1.00 0.00 C ATOM 0 H PHE A 52 0.745 2.222 -3.771 1.00 0.00 H new ATOM 0 HA PHE A 52 -0.948 2.475 -6.021 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -0.179 0.319 -5.203 1.00 0.00 H new ATOM 0 HB3 PHE A 52 -0.934 0.585 -3.644 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -1.585 -0.093 -7.213 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -3.284 0.208 -3.318 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -3.644 -1.154 -8.032 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -5.345 -0.857 -4.133 1.00 0.00 H new ATOM 0 HZ PHE A 52 -5.527 -1.540 -6.492 1.00 0.00 H new ATOM 795 N ILE A 53 -2.223 3.227 -3.085 1.00 0.00 N ATOM 796 CA ILE A 53 -3.346 3.883 -2.432 1.00 0.00 C ATOM 797 C ILE A 53 -3.613 5.237 -3.077 1.00 0.00 C ATOM 798 O ILE A 53 -4.747 5.716 -3.098 1.00 0.00 O ATOM 799 CB ILE A 53 -3.088 4.070 -0.924 1.00 0.00 C ATOM 800 CG1 ILE A 53 -2.894 2.707 -0.258 1.00 0.00 C ATOM 801 CG2 ILE A 53 -4.234 4.828 -0.269 1.00 0.00 C ATOM 802 CD1 ILE A 53 -2.729 2.783 1.242 1.00 0.00 C ATOM 0 H ILE A 53 -1.442 3.009 -2.466 1.00 0.00 H new ATOM 0 HA ILE A 53 -4.220 3.243 -2.554 1.00 0.00 H new ATOM 0 HB ILE A 53 -2.180 4.659 -0.795 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -3.751 2.074 -0.489 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -2.016 2.224 -0.687 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -4.030 4.948 0.795 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -4.333 5.810 -0.732 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -5.161 4.270 -0.400 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -2.596 1.779 1.645 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -1.855 3.389 1.482 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -3.617 3.236 1.683 1.00 0.00 H new ATOM 814 N GLU A 54 -2.560 5.841 -3.618 1.00 0.00 N ATOM 815 CA GLU A 54 -2.682 7.125 -4.292 1.00 0.00 C ATOM 816 C GLU A 54 -3.447 6.966 -5.600 1.00 0.00 C ATOM 817 O GLU A 54 -4.197 7.854 -6.005 1.00 0.00 O ATOM 818 CB GLU A 54 -1.298 7.718 -4.562 1.00 0.00 C ATOM 819 CG GLU A 54 -1.117 9.121 -4.004 1.00 0.00 C ATOM 820 CD GLU A 54 -2.204 10.075 -4.458 1.00 0.00 C ATOM 821 OE1 GLU A 54 -2.452 10.156 -5.679 1.00 0.00 O ATOM 822 OE2 GLU A 54 -2.806 10.744 -3.592 1.00 0.00 O ATOM 0 H GLU A 54 -1.614 5.461 -3.602 1.00 0.00 H new ATOM 0 HA GLU A 54 -3.234 7.805 -3.643 1.00 0.00 H new ATOM 0 HB2 GLU A 54 -0.541 7.064 -4.130 1.00 0.00 H new ATOM 0 HB3 GLU A 54 -1.124 7.739 -5.638 1.00 0.00 H new ATOM 0 HG2 GLU A 54 -1.110 9.076 -2.915 1.00 0.00 H new ATOM 0 HG3 GLU A 54 -0.146 9.508 -4.314 1.00 0.00 H new ATOM 829 N ASP A 55 -3.263 5.819 -6.250 1.00 0.00 N ATOM 830 CA ASP A 55 -3.956 5.534 -7.501 1.00 0.00 C ATOM 831 C ASP A 55 -5.422 5.189 -7.234 1.00 0.00 C ATOM 832 O ASP A 55 -6.279 5.362 -8.100 1.00 0.00 O ATOM 833 CB ASP A 55 -3.254 4.396 -8.262 1.00 0.00 C ATOM 834 CG ASP A 55 -3.603 3.012 -7.740 1.00 0.00 C ATOM 835 OD1 ASP A 55 -4.797 2.647 -7.775 1.00 0.00 O ATOM 836 OD2 ASP A 55 -2.681 2.290 -7.309 1.00 0.00 O ATOM 0 H ASP A 55 -2.642 5.075 -5.931 1.00 0.00 H new ATOM 0 HA ASP A 55 -3.925 6.427 -8.125 1.00 0.00 H new ATOM 0 HB2 ASP A 55 -3.522 4.456 -9.317 1.00 0.00 H new ATOM 0 HB3 ASP A 55 -2.175 4.538 -8.198 1.00 0.00 H new ATOM 841 N GLN A 56 -5.699 4.710 -6.023 1.00 0.00 N ATOM 842 CA GLN A 56 -7.058 4.354 -5.630 1.00 0.00 C ATOM 843 C GLN A 56 -7.819 5.568 -5.097 1.00 0.00 C ATOM 844 O GLN A 56 -8.908 5.427 -4.542 1.00 0.00 O ATOM 845 CB GLN A 56 -7.027 3.258 -4.565 1.00 0.00 C ATOM 846 CG GLN A 56 -6.475 1.935 -5.070 1.00 0.00 C ATOM 847 CD GLN A 56 -7.339 1.319 -6.153 1.00 0.00 C ATOM 848 OE1 GLN A 56 -8.516 1.033 -5.935 1.00 0.00 O ATOM 849 NE2 GLN A 56 -6.757 1.113 -7.329 1.00 0.00 N ATOM 0 H GLN A 56 -4.998 4.560 -5.297 1.00 0.00 H new ATOM 0 HA GLN A 56 -7.576 3.987 -6.516 1.00 0.00 H new ATOM 0 HB2 GLN A 56 -6.422 3.597 -3.724 1.00 0.00 H new ATOM 0 HB3 GLN A 56 -8.038 3.100 -4.188 1.00 0.00 H new ATOM 0 HG2 GLN A 56 -5.468 2.090 -5.458 1.00 0.00 H new ATOM 0 HG3 GLN A 56 -6.392 1.238 -4.236 1.00 0.00 H new ATOM 0 HE21 GLN A 56 -5.778 1.366 -7.465 1.00 0.00 H new ATOM 0 HE22 GLN A 56 -7.289 0.702 -8.096 1.00 0.00 H new ATOM 858 N GLY A 57 -7.246 6.759 -5.266 1.00 0.00 N ATOM 859 CA GLY A 57 -7.893 7.963 -4.786 1.00 0.00 C ATOM 860 C GLY A 57 -7.370 8.402 -3.431 1.00 0.00 C ATOM 861 O GLY A 57 -8.006 9.201 -2.742 1.00 0.00 O ATOM 0 H GLY A 57 -6.348 6.908 -5.726 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -7.742 8.766 -5.508 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -8.968 7.793 -4.719 1.00 0.00 H new ATOM 865 N GLY A 58 -6.208 7.880 -3.046 1.00 0.00 N ATOM 866 CA GLY A 58 -5.618 8.244 -1.772 1.00 0.00 C ATOM 867 C GLY A 58 -6.190 7.453 -0.612 1.00 0.00 C ATOM 868 O GLY A 58 -7.169 6.724 -0.769 1.00 0.00 O ATOM 0 H GLY A 58 -5.666 7.212 -3.594 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -4.541 8.086 -1.817 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -5.777 9.308 -1.594 1.00 0.00 H new ATOM 872 N LEU A 59 -5.574 7.601 0.556 1.00 0.00 N ATOM 873 CA LEU A 59 -6.017 6.899 1.756 1.00 0.00 C ATOM 874 C LEU A 59 -7.520 7.057 1.967 1.00 0.00 C ATOM 875 O LEU A 59 -8.207 6.106 2.341 1.00 0.00 O ATOM 876 CB LEU A 59 -5.261 7.427 2.980 1.00 0.00 C ATOM 877 CG LEU A 59 -5.833 7.000 4.334 1.00 0.00 C ATOM 878 CD1 LEU A 59 -5.840 5.484 4.456 1.00 0.00 C ATOM 879 CD2 LEU A 59 -5.037 7.625 5.469 1.00 0.00 C ATOM 0 H LEU A 59 -4.763 8.203 0.698 1.00 0.00 H new ATOM 0 HA LEU A 59 -5.802 5.838 1.625 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -4.225 7.093 2.919 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -5.247 8.516 2.937 1.00 0.00 H new ATOM 0 HG LEU A 59 -6.862 7.354 4.401 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -6.250 5.199 5.425 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -6.454 5.058 3.663 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -4.821 5.107 4.368 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -5.457 7.311 6.424 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -3.998 7.302 5.406 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -5.084 8.711 5.392 1.00 0.00 H new ATOM 891 N GLU A 60 -8.024 8.265 1.740 1.00 0.00 N ATOM 892 CA GLU A 60 -9.441 8.549 1.931 1.00 0.00 C ATOM 893 C GLU A 60 -10.301 7.740 0.966 1.00 0.00 C ATOM 894 O GLU A 60 -11.406 7.321 1.308 1.00 0.00 O ATOM 895 CB GLU A 60 -9.710 10.043 1.741 1.00 0.00 C ATOM 896 CG GLU A 60 -9.090 10.915 2.821 1.00 0.00 C ATOM 897 CD GLU A 60 -9.875 10.885 4.117 1.00 0.00 C ATOM 898 OE1 GLU A 60 -9.815 9.857 4.824 1.00 0.00 O ATOM 899 OE2 GLU A 60 -10.550 11.890 4.426 1.00 0.00 O ATOM 0 H GLU A 60 -7.473 9.063 1.424 1.00 0.00 H new ATOM 0 HA GLU A 60 -9.707 8.261 2.948 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -9.324 10.353 0.770 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -10.787 10.211 1.724 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -8.070 10.581 3.011 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -9.028 11.942 2.462 1.00 0.00 H new ATOM 906 N ALA A 61 -9.789 7.525 -0.240 1.00 0.00 N ATOM 907 CA ALA A 61 -10.516 6.770 -1.254 1.00 0.00 C ATOM 908 C ALA A 61 -10.536 5.281 -0.926 1.00 0.00 C ATOM 909 O ALA A 61 -11.522 4.592 -1.190 1.00 0.00 O ATOM 910 CB ALA A 61 -9.906 7.003 -2.624 1.00 0.00 C ATOM 0 H ALA A 61 -8.874 7.862 -0.540 1.00 0.00 H new ATOM 0 HA ALA A 61 -11.547 7.125 -1.263 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -10.459 6.433 -3.370 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -9.955 8.064 -2.868 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -8.865 6.679 -2.619 1.00 0.00 H new ATOM 916 N VAL A 62 -9.443 4.788 -0.352 1.00 0.00 N ATOM 917 CA VAL A 62 -9.345 3.379 0.010 1.00 0.00 C ATOM 918 C VAL A 62 -10.338 3.036 1.113 1.00 0.00 C ATOM 919 O VAL A 62 -11.077 2.057 1.016 1.00 0.00 O ATOM 920 CB VAL A 62 -7.922 3.010 0.464 1.00 0.00 C ATOM 921 CG1 VAL A 62 -7.794 1.507 0.656 1.00 0.00 C ATOM 922 CG2 VAL A 62 -6.903 3.516 -0.547 1.00 0.00 C ATOM 0 H VAL A 62 -8.616 5.341 -0.128 1.00 0.00 H new ATOM 0 HA VAL A 62 -9.583 2.799 -0.882 1.00 0.00 H new ATOM 0 HB VAL A 62 -7.725 3.489 1.423 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -6.781 1.266 0.977 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -8.503 1.175 1.414 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -8.006 1.001 -0.286 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -5.899 3.250 -0.216 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -7.098 3.061 -1.518 1.00 0.00 H new ATOM 0 HG23 VAL A 62 -6.982 4.600 -0.631 1.00 0.00 H new ATOM 932 N ARG A 63 -10.356 3.847 2.163 1.00 0.00 N ATOM 933 CA ARG A 63 -11.303 3.650 3.250 1.00 0.00 C ATOM 934 C ARG A 63 -12.725 3.600 2.700 1.00 0.00 C ATOM 935 O ARG A 63 -13.516 2.728 3.060 1.00 0.00 O ATOM 936 CB ARG A 63 -11.178 4.777 4.279 1.00 0.00 C ATOM 937 CG ARG A 63 -9.780 4.922 4.860 1.00 0.00 C ATOM 938 CD ARG A 63 -9.561 6.307 5.448 1.00 0.00 C ATOM 939 NE ARG A 63 -9.140 6.249 6.844 1.00 0.00 N ATOM 940 CZ ARG A 63 -9.214 7.281 7.679 1.00 0.00 C ATOM 941 NH1 ARG A 63 -9.689 8.445 7.258 1.00 0.00 N ATOM 942 NH2 ARG A 63 -8.812 7.150 8.935 1.00 0.00 N ATOM 0 H ARG A 63 -9.729 4.643 2.284 1.00 0.00 H new ATOM 0 HA ARG A 63 -11.078 2.704 3.742 1.00 0.00 H new ATOM 0 HB2 ARG A 63 -11.467 5.718 3.811 1.00 0.00 H new ATOM 0 HB3 ARG A 63 -11.882 4.596 5.091 1.00 0.00 H new ATOM 0 HG2 ARG A 63 -9.626 4.169 5.633 1.00 0.00 H new ATOM 0 HG3 ARG A 63 -9.040 4.735 4.082 1.00 0.00 H new ATOM 0 HD2 ARG A 63 -8.806 6.834 4.864 1.00 0.00 H new ATOM 0 HD3 ARG A 63 -10.483 6.883 5.371 1.00 0.00 H new ATOM 0 HE ARG A 63 -8.768 5.368 7.199 1.00 0.00 H new ATOM 0 HH11 ARG A 63 -9.999 8.550 6.292 1.00 0.00 H new ATOM 0 HH12 ARG A 63 -9.745 9.235 7.900 1.00 0.00 H new ATOM 0 HH21 ARG A 63 -8.445 6.256 9.262 1.00 0.00 H new ATOM 0 HH22 ARG A 63 -8.869 7.943 9.574 1.00 0.00 H new ATOM 956 N GLN A 64 -13.037 4.553 1.826 1.00 0.00 N ATOM 957 CA GLN A 64 -14.358 4.645 1.213 1.00 0.00 C ATOM 958 C GLN A 64 -14.671 3.427 0.346 1.00 0.00 C ATOM 959 O GLN A 64 -15.746 2.838 0.460 1.00 0.00 O ATOM 960 CB GLN A 64 -14.459 5.920 0.373 1.00 0.00 C ATOM 961 CG GLN A 64 -14.288 7.196 1.182 1.00 0.00 C ATOM 962 CD GLN A 64 -13.870 8.377 0.328 1.00 0.00 C ATOM 963 OE1 GLN A 64 -14.010 8.354 -0.894 1.00 0.00 O ATOM 964 NE2 GLN A 64 -13.356 9.419 0.971 1.00 0.00 N ATOM 0 H GLN A 64 -12.386 5.278 1.525 1.00 0.00 H new ATOM 0 HA GLN A 64 -15.092 4.676 2.018 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -13.700 5.891 -0.409 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -15.429 5.942 -0.124 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -15.226 7.431 1.686 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -13.541 7.032 1.959 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -13.258 9.394 1.986 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -13.059 10.244 0.450 1.00 0.00 H new ATOM 973 N GLU A 65 -13.739 3.059 -0.532 1.00 0.00 N ATOM 974 CA GLU A 65 -13.954 1.926 -1.429 1.00 0.00 C ATOM 975 C GLU A 65 -14.001 0.617 -0.647 1.00 0.00 C ATOM 976 O GLU A 65 -14.616 -0.356 -1.083 1.00 0.00 O ATOM 977 CB GLU A 65 -12.862 1.870 -2.507 1.00 0.00 C ATOM 978 CG GLU A 65 -11.537 1.307 -2.022 1.00 0.00 C ATOM 979 CD GLU A 65 -10.429 1.460 -3.046 1.00 0.00 C ATOM 980 OE1 GLU A 65 -10.657 2.136 -4.071 1.00 0.00 O ATOM 981 OE2 GLU A 65 -9.334 0.902 -2.824 1.00 0.00 O ATOM 0 H GLU A 65 -12.837 3.523 -0.641 1.00 0.00 H new ATOM 0 HA GLU A 65 -14.916 2.064 -1.922 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -13.219 1.263 -3.339 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -12.697 2.876 -2.894 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -11.247 1.812 -1.100 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -11.661 0.251 -1.781 1.00 0.00 H new ATOM 988 N MET A 66 -13.368 0.608 0.521 1.00 0.00 N ATOM 989 CA MET A 66 -13.368 -0.571 1.376 1.00 0.00 C ATOM 990 C MET A 66 -14.733 -0.766 2.029 1.00 0.00 C ATOM 991 O MET A 66 -15.085 -1.874 2.433 1.00 0.00 O ATOM 992 CB MET A 66 -12.287 -0.448 2.451 1.00 0.00 C ATOM 993 CG MET A 66 -11.024 -1.228 2.130 1.00 0.00 C ATOM 994 SD MET A 66 -11.161 -2.974 2.564 1.00 0.00 S ATOM 995 CE MET A 66 -9.635 -3.612 1.877 1.00 0.00 C ATOM 0 H MET A 66 -12.850 1.402 0.896 1.00 0.00 H new ATOM 0 HA MET A 66 -13.154 -1.441 0.755 1.00 0.00 H new ATOM 0 HB2 MET A 66 -12.032 0.604 2.581 1.00 0.00 H new ATOM 0 HB3 MET A 66 -12.689 -0.798 3.402 1.00 0.00 H new ATOM 0 HG2 MET A 66 -10.806 -1.138 1.066 1.00 0.00 H new ATOM 0 HG3 MET A 66 -10.183 -0.788 2.667 1.00 0.00 H new ATOM 0 HE1 MET A 66 -9.512 -4.654 2.171 1.00 0.00 H new ATOM 0 HE2 MET A 66 -9.668 -3.543 0.790 1.00 0.00 H new ATOM 0 HE3 MET A 66 -8.795 -3.028 2.252 1.00 0.00 H new ATOM 1200 N VAL A 82 -8.333 -5.148 -4.648 1.00 0.00 N ATOM 1201 CA VAL A 82 -7.391 -6.178 -4.226 1.00 0.00 C ATOM 1202 C VAL A 82 -6.652 -6.773 -5.418 1.00 0.00 C ATOM 1203 O VAL A 82 -5.466 -7.088 -5.330 1.00 0.00 O ATOM 1204 CB VAL A 82 -8.096 -7.312 -3.462 1.00 0.00 C ATOM 1205 CG1 VAL A 82 -7.080 -8.182 -2.743 1.00 0.00 C ATOM 1206 CG2 VAL A 82 -9.116 -6.746 -2.485 1.00 0.00 C ATOM 0 HA VAL A 82 -6.676 -5.692 -3.562 1.00 0.00 H new ATOM 0 HB VAL A 82 -8.627 -7.935 -4.181 1.00 0.00 H new ATOM 0 HG11 VAL A 82 -7.597 -8.979 -2.208 1.00 0.00 H new ATOM 0 HG12 VAL A 82 -6.395 -8.618 -3.470 1.00 0.00 H new ATOM 0 HG13 VAL A 82 -6.518 -7.574 -2.034 1.00 0.00 H new ATOM 0 HG21 VAL A 82 -9.604 -7.563 -1.954 1.00 0.00 H new ATOM 0 HG22 VAL A 82 -8.612 -6.097 -1.768 1.00 0.00 H new ATOM 0 HG23 VAL A 82 -9.863 -6.171 -3.032 1.00 0.00 H new ATOM 1216 N GLY A 83 -7.360 -6.925 -6.531 1.00 0.00 N ATOM 1217 CA GLY A 83 -6.752 -7.492 -7.718 1.00 0.00 C ATOM 1218 C GLY A 83 -5.722 -6.569 -8.339 1.00 0.00 C ATOM 1219 O GLY A 83 -4.682 -7.023 -8.818 1.00 0.00 O ATOM 0 H GLY A 83 -8.341 -6.666 -6.632 1.00 0.00 H new ATOM 0 HA2 GLY A 83 -6.279 -8.440 -7.463 1.00 0.00 H new ATOM 0 HA3 GLY A 83 -7.528 -7.711 -8.451 1.00 0.00 H new ATOM 1223 N ALA A 84 -6.009 -5.272 -8.332 1.00 0.00 N ATOM 1224 CA ALA A 84 -5.090 -4.286 -8.887 1.00 0.00 C ATOM 1225 C ALA A 84 -3.795 -4.242 -8.084 1.00 0.00 C ATOM 1226 O ALA A 84 -2.701 -4.290 -8.646 1.00 0.00 O ATOM 1227 CB ALA A 84 -5.741 -2.913 -8.922 1.00 0.00 C ATOM 0 H ALA A 84 -6.869 -4.880 -7.949 1.00 0.00 H new ATOM 0 HA ALA A 84 -4.848 -4.581 -9.908 1.00 0.00 H new ATOM 0 HB1 ALA A 84 -5.041 -2.189 -9.339 1.00 0.00 H new ATOM 0 HB2 ALA A 84 -6.637 -2.951 -9.542 1.00 0.00 H new ATOM 0 HB3 ALA A 84 -6.013 -2.613 -7.910 1.00 0.00 H new ATOM 1233 N LEU A 85 -3.930 -4.157 -6.765 1.00 0.00 N ATOM 1234 CA LEU A 85 -2.773 -4.116 -5.879 1.00 0.00 C ATOM 1235 C LEU A 85 -1.956 -5.397 -6.003 1.00 0.00 C ATOM 1236 O LEU A 85 -0.729 -5.355 -6.100 1.00 0.00 O ATOM 1237 CB LEU A 85 -3.222 -3.920 -4.430 1.00 0.00 C ATOM 1238 CG LEU A 85 -2.129 -4.121 -3.378 1.00 0.00 C ATOM 1239 CD1 LEU A 85 -0.969 -3.167 -3.621 1.00 0.00 C ATOM 1240 CD2 LEU A 85 -2.695 -3.930 -1.979 1.00 0.00 C ATOM 0 H LEU A 85 -4.830 -4.115 -6.286 1.00 0.00 H new ATOM 0 HA LEU A 85 -2.146 -3.274 -6.173 1.00 0.00 H new ATOM 0 HB2 LEU A 85 -3.625 -2.913 -4.324 1.00 0.00 H new ATOM 0 HB3 LEU A 85 -4.037 -4.613 -4.222 1.00 0.00 H new ATOM 0 HG LEU A 85 -1.755 -5.141 -3.462 1.00 0.00 H new ATOM 0 HD11 LEU A 85 -0.202 -3.326 -2.863 1.00 0.00 H new ATOM 0 HD12 LEU A 85 -0.546 -3.352 -4.608 1.00 0.00 H new ATOM 0 HD13 LEU A 85 -1.326 -2.139 -3.566 1.00 0.00 H new ATOM 0 HD21 LEU A 85 -1.904 -4.077 -1.243 1.00 0.00 H new ATOM 0 HD22 LEU A 85 -3.097 -2.921 -1.884 1.00 0.00 H new ATOM 0 HD23 LEU A 85 -3.490 -4.655 -1.806 1.00 0.00 H new ATOM 1252 N MET A 86 -2.644 -6.535 -6.006 1.00 0.00 N ATOM 1253 CA MET A 86 -1.979 -7.825 -6.133 1.00 0.00 C ATOM 1254 C MET A 86 -1.095 -7.850 -7.375 1.00 0.00 C ATOM 1255 O MET A 86 -0.031 -8.466 -7.379 1.00 0.00 O ATOM 1256 CB MET A 86 -3.009 -8.953 -6.204 1.00 0.00 C ATOM 1257 CG MET A 86 -3.477 -9.437 -4.840 1.00 0.00 C ATOM 1258 SD MET A 86 -4.076 -11.138 -4.875 1.00 0.00 S ATOM 1259 CE MET A 86 -5.822 -10.888 -4.565 1.00 0.00 C ATOM 0 H MET A 86 -3.659 -6.589 -5.922 1.00 0.00 H new ATOM 0 HA MET A 86 -1.353 -7.974 -5.253 1.00 0.00 H new ATOM 0 HB2 MET A 86 -3.872 -8.610 -6.774 1.00 0.00 H new ATOM 0 HB3 MET A 86 -2.579 -9.793 -6.750 1.00 0.00 H new ATOM 0 HG2 MET A 86 -2.654 -9.360 -4.129 1.00 0.00 H new ATOM 0 HG3 MET A 86 -4.271 -8.783 -4.480 1.00 0.00 H new ATOM 0 HE1 MET A 86 -6.388 -11.723 -4.978 1.00 0.00 H new ATOM 0 HE2 MET A 86 -5.996 -10.828 -3.491 1.00 0.00 H new ATOM 0 HE3 MET A 86 -6.146 -9.961 -5.037 1.00 0.00 H new ATOM 1269 N HIS A 87 -1.542 -7.167 -8.424 1.00 0.00 N ATOM 1270 CA HIS A 87 -0.788 -7.103 -9.670 1.00 0.00 C ATOM 1271 C HIS A 87 0.398 -6.154 -9.538 1.00 0.00 C ATOM 1272 O HIS A 87 1.388 -6.279 -10.260 1.00 0.00 O ATOM 1273 CB HIS A 87 -1.693 -6.650 -10.818 1.00 0.00 C ATOM 1274 CG HIS A 87 -0.979 -6.528 -12.129 1.00 0.00 C ATOM 1275 ND1 HIS A 87 -1.076 -7.473 -13.131 1.00 0.00 N ATOM 1276 CD2 HIS A 87 -0.153 -5.564 -12.603 1.00 0.00 C ATOM 1277 CE1 HIS A 87 -0.340 -7.095 -14.162 1.00 0.00 C ATOM 1278 NE2 HIS A 87 0.229 -5.942 -13.866 1.00 0.00 N ATOM 0 H HIS A 87 -2.422 -6.651 -8.436 1.00 0.00 H new ATOM 0 HA HIS A 87 -0.410 -8.102 -9.888 1.00 0.00 H new ATOM 0 HB2 HIS A 87 -2.514 -7.359 -10.925 1.00 0.00 H new ATOM 0 HB3 HIS A 87 -2.135 -5.687 -10.563 1.00 0.00 H new ATOM 0 HD2 HIS A 87 0.148 -4.666 -12.084 1.00 0.00 H new ATOM 0 HE1 HIS A 87 -0.224 -7.638 -15.089 1.00 0.00 H new ATOM 0 HE2 HIS A 87 0.853 -5.416 -14.478 1.00 0.00 H new ATOM 1287 N VAL A 88 0.295 -5.206 -8.611 1.00 0.00 N ATOM 1288 CA VAL A 88 1.364 -4.241 -8.387 1.00 0.00 C ATOM 1289 C VAL A 88 2.498 -4.855 -7.574 1.00 0.00 C ATOM 1290 O VAL A 88 3.670 -4.567 -7.810 1.00 0.00 O ATOM 1291 CB VAL A 88 0.854 -2.984 -7.661 1.00 0.00 C ATOM 1292 CG1 VAL A 88 1.979 -1.973 -7.507 1.00 0.00 C ATOM 1293 CG2 VAL A 88 -0.325 -2.376 -8.404 1.00 0.00 C ATOM 0 H VAL A 88 -0.516 -5.086 -8.005 1.00 0.00 H new ATOM 0 HA VAL A 88 1.735 -3.955 -9.371 1.00 0.00 H new ATOM 0 HB VAL A 88 0.511 -3.271 -6.667 1.00 0.00 H new ATOM 0 HG11 VAL A 88 1.605 -1.088 -6.992 1.00 0.00 H new ATOM 0 HG12 VAL A 88 2.789 -2.415 -6.927 1.00 0.00 H new ATOM 0 HG13 VAL A 88 2.351 -1.689 -8.492 1.00 0.00 H new ATOM 0 HG21 VAL A 88 -0.670 -1.488 -7.874 1.00 0.00 H new ATOM 0 HG22 VAL A 88 -0.016 -2.100 -9.412 1.00 0.00 H new ATOM 0 HG23 VAL A 88 -1.135 -3.104 -8.459 1.00 0.00 H new ATOM 1303 N MET A 89 2.144 -5.696 -6.610 1.00 0.00 N ATOM 1304 CA MET A 89 3.141 -6.357 -5.779 1.00 0.00 C ATOM 1305 C MET A 89 4.030 -7.252 -6.633 1.00 0.00 C ATOM 1306 O MET A 89 5.238 -7.344 -6.412 1.00 0.00 O ATOM 1307 CB MET A 89 2.460 -7.184 -4.686 1.00 0.00 C ATOM 1308 CG MET A 89 1.713 -6.344 -3.664 1.00 0.00 C ATOM 1309 SD MET A 89 2.814 -5.553 -2.476 1.00 0.00 S ATOM 1310 CE MET A 89 3.638 -6.981 -1.778 1.00 0.00 C ATOM 0 H MET A 89 1.178 -5.935 -6.385 1.00 0.00 H new ATOM 0 HA MET A 89 3.759 -5.594 -5.307 1.00 0.00 H new ATOM 0 HB2 MET A 89 1.762 -7.881 -5.151 1.00 0.00 H new ATOM 0 HB3 MET A 89 3.213 -7.782 -4.172 1.00 0.00 H new ATOM 0 HG2 MET A 89 1.134 -5.579 -4.182 1.00 0.00 H new ATOM 0 HG3 MET A 89 1.002 -6.975 -3.130 1.00 0.00 H new ATOM 0 HE1 MET A 89 3.773 -6.835 -0.706 1.00 0.00 H new ATOM 0 HE2 MET A 89 3.032 -7.871 -1.950 1.00 0.00 H new ATOM 0 HE3 MET A 89 4.611 -7.107 -2.252 1.00 0.00 H new