USER MOD reduce.3.24.130724 H: found=0, std=0, add=353, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 355 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 31 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.0266) USER MOD Set 1.2: A 43 GLN : amide:sc= 0 X(o=0,f=-0.064) USER MOD Single : A 14 GLN : amide:sc=-7.94e-05 X(o=-7.9e-05,f=-0.23) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 LYS NZ :NH3+ -161:sc= -0.0191 (180deg=-0.241) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 40 CYS SG : rot 68:sc= 1.19 USER MOD Single : A 48 SER OG : rot 52:sc= 0.57 USER MOD Single : A 49 GLN : amide:sc= 0 K(o=0,f=-0.63) USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 SER OG : rot 180:sc= -0.933 USER MOD ----------------------------------------------------------------- ATOM 104 N LEU A 10 -1.181 -5.273 -4.286 1.00 0.00 N ATOM 105 CA LEU A 10 -0.129 -4.328 -3.929 1.00 0.00 C ATOM 106 C LEU A 10 1.183 -4.685 -4.621 1.00 0.00 C ATOM 107 O LEU A 10 2.228 -4.784 -3.978 1.00 0.00 O ATOM 108 CB LEU A 10 0.071 -4.306 -2.412 1.00 0.00 C ATOM 109 CG LEU A 10 -1.037 -3.635 -1.599 1.00 0.00 C ATOM 110 CD1 LEU A 10 -2.386 -4.261 -1.917 1.00 0.00 C ATOM 111 CD2 LEU A 10 -0.739 -3.733 -0.110 1.00 0.00 C ATOM 0 HA LEU A 10 -0.437 -3.337 -4.264 1.00 0.00 H new ATOM 0 HB2 LEU A 10 0.178 -5.334 -2.065 1.00 0.00 H new ATOM 0 HB3 LEU A 10 1.011 -3.798 -2.197 1.00 0.00 H new ATOM 0 HG LEU A 10 -1.075 -2.581 -1.873 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.162 -3.771 -1.329 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.603 -4.139 -2.978 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.361 -5.323 -1.672 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.538 -3.250 0.453 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.673 -4.782 0.180 1.00 0.00 H new ATOM 0 HD23 LEU A 10 0.208 -3.237 0.105 1.00 0.00 H new ATOM 123 N TRP A 11 1.120 -4.876 -5.934 1.00 0.00 N ATOM 124 CA TRP A 11 2.303 -5.220 -6.713 1.00 0.00 C ATOM 125 C TRP A 11 3.165 -3.988 -6.968 1.00 0.00 C ATOM 126 O TRP A 11 2.726 -2.859 -6.752 1.00 0.00 O ATOM 127 CB TRP A 11 1.896 -5.856 -8.043 1.00 0.00 C ATOM 128 CG TRP A 11 1.128 -4.928 -8.935 1.00 0.00 C ATOM 129 CD1 TRP A 11 1.538 -3.710 -9.398 1.00 0.00 C ATOM 130 CD2 TRP A 11 -0.183 -5.142 -9.470 1.00 0.00 C ATOM 131 NE1 TRP A 11 0.561 -3.154 -10.188 1.00 0.00 N ATOM 132 CE2 TRP A 11 -0.505 -4.013 -10.248 1.00 0.00 C ATOM 133 CE3 TRP A 11 -1.115 -6.178 -9.368 1.00 0.00 C ATOM 134 CZ2 TRP A 11 -1.719 -3.893 -10.919 1.00 0.00 C ATOM 135 CZ3 TRP A 11 -2.320 -6.057 -10.034 1.00 0.00 C ATOM 136 CH2 TRP A 11 -2.613 -4.923 -10.802 1.00 0.00 C ATOM 0 H TRP A 11 0.262 -4.798 -6.481 1.00 0.00 H new ATOM 0 HA TRP A 11 2.889 -5.938 -6.139 1.00 0.00 H new ATOM 0 HB2 TRP A 11 2.791 -6.193 -8.566 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.291 -6.741 -7.844 1.00 0.00 H new ATOM 0 HD1 TRP A 11 2.490 -3.251 -9.176 1.00 0.00 H new ATOM 0 HE1 TRP A 11 0.620 -2.249 -10.654 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -0.898 -7.057 -8.780 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -1.947 -3.019 -11.511 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -3.049 -6.851 -9.961 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -3.563 -4.860 -11.312 1.00 0.00 H new ATOM 147 N GLU A 12 4.392 -4.214 -7.427 1.00 0.00 N ATOM 148 CA GLU A 12 5.314 -3.121 -7.709 1.00 0.00 C ATOM 149 C GLU A 12 4.780 -2.235 -8.831 1.00 0.00 C ATOM 150 O GLU A 12 4.656 -2.671 -9.975 1.00 0.00 O ATOM 151 CB GLU A 12 6.691 -3.670 -8.089 1.00 0.00 C ATOM 152 CG GLU A 12 7.578 -3.971 -6.892 1.00 0.00 C ATOM 153 CD GLU A 12 9.014 -4.253 -7.287 1.00 0.00 C ATOM 154 OE1 GLU A 12 9.649 -3.362 -7.889 1.00 0.00 O ATOM 155 OE2 GLU A 12 9.503 -5.364 -6.995 1.00 0.00 O ATOM 0 H GLU A 12 4.770 -5.143 -7.611 1.00 0.00 H new ATOM 0 HA GLU A 12 5.409 -2.518 -6.806 1.00 0.00 H new ATOM 0 HB2 GLU A 12 6.561 -4.581 -8.673 1.00 0.00 H new ATOM 0 HB3 GLU A 12 7.195 -2.949 -8.732 1.00 0.00 H new ATOM 0 HG2 GLU A 12 7.554 -3.125 -6.205 1.00 0.00 H new ATOM 0 HG3 GLU A 12 7.177 -4.831 -6.355 1.00 0.00 H new ATOM 162 N GLY A 13 4.466 -0.988 -8.494 1.00 0.00 N ATOM 163 CA GLY A 13 3.948 -0.060 -9.483 1.00 0.00 C ATOM 164 C GLY A 13 2.437 0.052 -9.438 1.00 0.00 C ATOM 165 O GLY A 13 1.794 0.264 -10.466 1.00 0.00 O ATOM 0 H GLY A 13 4.561 -0.604 -7.554 1.00 0.00 H new ATOM 0 HA2 GLY A 13 4.387 0.924 -9.318 1.00 0.00 H new ATOM 0 HA3 GLY A 13 4.256 -0.384 -10.477 1.00 0.00 H new ATOM 169 N GLN A 14 1.870 -0.091 -8.245 1.00 0.00 N ATOM 170 CA GLN A 14 0.425 -0.007 -8.071 1.00 0.00 C ATOM 171 C GLN A 14 0.056 1.134 -7.129 1.00 0.00 C ATOM 172 O GLN A 14 0.457 1.145 -5.965 1.00 0.00 O ATOM 173 CB GLN A 14 -0.123 -1.329 -7.531 1.00 0.00 C ATOM 174 CG GLN A 14 -1.483 -1.196 -6.864 1.00 0.00 C ATOM 175 CD GLN A 14 -2.312 -2.460 -6.973 1.00 0.00 C ATOM 176 OE1 GLN A 14 -2.631 -2.914 -8.073 1.00 0.00 O ATOM 177 NE2 GLN A 14 -2.667 -3.037 -5.831 1.00 0.00 N ATOM 0 H GLN A 14 2.389 -0.266 -7.384 1.00 0.00 H new ATOM 0 HA GLN A 14 -0.022 0.192 -9.045 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -0.198 -2.044 -8.351 1.00 0.00 H new ATOM 0 HB3 GLN A 14 0.586 -1.741 -6.813 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.345 -0.946 -5.812 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -2.027 -0.369 -7.319 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -2.381 -2.627 -4.942 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -3.226 -3.890 -5.843 1.00 0.00 H new ATOM 186 N ASP A 15 -0.710 2.092 -7.639 1.00 0.00 N ATOM 187 CA ASP A 15 -1.135 3.237 -6.843 1.00 0.00 C ATOM 188 C ASP A 15 -2.017 2.794 -5.680 1.00 0.00 C ATOM 189 O ASP A 15 -3.109 2.261 -5.884 1.00 0.00 O ATOM 190 CB ASP A 15 -1.887 4.242 -7.716 1.00 0.00 C ATOM 191 CG ASP A 15 -1.135 4.580 -8.989 1.00 0.00 C ATOM 192 OD1 ASP A 15 0.001 5.089 -8.889 1.00 0.00 O ATOM 193 OD2 ASP A 15 -1.683 4.337 -10.084 1.00 0.00 O ATOM 0 H ASP A 15 -1.049 2.098 -8.601 1.00 0.00 H new ATOM 0 HA ASP A 15 -0.244 3.716 -6.437 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -2.865 3.836 -7.972 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -2.061 5.155 -7.147 1.00 0.00 H new ATOM 198 N VAL A 16 -1.537 3.016 -4.461 1.00 0.00 N ATOM 199 CA VAL A 16 -2.282 2.640 -3.266 1.00 0.00 C ATOM 200 C VAL A 16 -2.401 3.813 -2.300 1.00 0.00 C ATOM 201 O VAL A 16 -1.847 4.887 -2.539 1.00 0.00 O ATOM 202 CB VAL A 16 -1.616 1.456 -2.539 1.00 0.00 C ATOM 203 CG1 VAL A 16 -1.403 0.293 -3.496 1.00 0.00 C ATOM 204 CG2 VAL A 16 -0.300 1.889 -1.911 1.00 0.00 C ATOM 0 H VAL A 16 -0.635 3.455 -4.275 1.00 0.00 H new ATOM 0 HA VAL A 16 -3.278 2.342 -3.595 1.00 0.00 H new ATOM 0 HB VAL A 16 -2.280 1.122 -1.742 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.932 -0.534 -2.965 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -2.365 -0.032 -3.893 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -0.760 0.610 -4.317 1.00 0.00 H new ATOM 0 HG21 VAL A 16 0.157 1.040 -1.402 1.00 0.00 H new ATOM 0 HG22 VAL A 16 0.373 2.250 -2.689 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -0.485 2.687 -1.192 1.00 0.00 H new ATOM 214 N LEU A 17 -3.127 3.602 -1.207 1.00 0.00 N ATOM 215 CA LEU A 17 -3.318 4.642 -0.203 1.00 0.00 C ATOM 216 C LEU A 17 -2.847 4.169 1.168 1.00 0.00 C ATOM 217 O LEU A 17 -3.466 3.300 1.783 1.00 0.00 O ATOM 218 CB LEU A 17 -4.791 5.049 -0.136 1.00 0.00 C ATOM 219 CG LEU A 17 -5.436 5.456 -1.462 1.00 0.00 C ATOM 220 CD1 LEU A 17 -6.939 5.621 -1.296 1.00 0.00 C ATOM 221 CD2 LEU A 17 -4.811 6.741 -1.986 1.00 0.00 C ATOM 0 H LEU A 17 -3.593 2.720 -0.994 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.721 5.506 -0.493 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.359 4.217 0.281 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -4.886 5.881 0.562 1.00 0.00 H new ATOM 0 HG LEU A 17 -5.256 4.665 -2.190 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -7.381 5.911 -2.249 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -7.374 4.678 -0.966 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -7.140 6.393 -0.553 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -5.282 7.016 -2.930 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -4.960 7.540 -1.260 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -3.743 6.588 -2.144 1.00 0.00 H new ATOM 233 N ALA A 18 -1.749 4.748 1.643 1.00 0.00 N ATOM 234 CA ALA A 18 -1.198 4.388 2.944 1.00 0.00 C ATOM 235 C ALA A 18 -1.817 5.230 4.055 1.00 0.00 C ATOM 236 O ALA A 18 -1.690 6.454 4.064 1.00 0.00 O ATOM 237 CB ALA A 18 0.315 4.550 2.938 1.00 0.00 C ATOM 0 H ALA A 18 -1.224 5.468 1.147 1.00 0.00 H new ATOM 0 HA ALA A 18 -1.441 3.343 3.138 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.714 4.278 3.915 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.747 3.901 2.176 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.569 5.587 2.718 1.00 0.00 H new ATOM 343 N LEU A 25 -6.019 8.490 4.926 1.00 0.00 N ATOM 344 CA LEU A 25 -5.352 7.793 3.831 1.00 0.00 C ATOM 345 C LEU A 25 -4.412 8.732 3.081 1.00 0.00 C ATOM 346 O LEU A 25 -4.770 9.868 2.771 1.00 0.00 O ATOM 347 CB LEU A 25 -6.386 7.210 2.866 1.00 0.00 C ATOM 348 CG LEU A 25 -7.410 6.254 3.478 1.00 0.00 C ATOM 349 CD1 LEU A 25 -8.451 5.854 2.443 1.00 0.00 C ATOM 350 CD2 LEU A 25 -6.719 5.023 4.045 1.00 0.00 C ATOM 0 HA LEU A 25 -4.762 6.981 4.256 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -6.923 8.035 2.398 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.856 6.684 2.072 1.00 0.00 H new ATOM 0 HG LEU A 25 -7.917 6.769 4.294 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -9.172 5.173 2.896 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -8.968 6.744 2.084 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -7.960 5.358 1.606 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -7.464 4.354 4.476 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -6.185 4.506 3.248 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -6.012 5.326 4.818 1.00 0.00 H new ATOM 362 N TYR A 26 -3.209 8.248 2.791 1.00 0.00 N ATOM 363 CA TYR A 26 -2.217 9.043 2.077 1.00 0.00 C ATOM 364 C TYR A 26 -1.876 8.410 0.732 1.00 0.00 C ATOM 365 O TYR A 26 -1.841 7.185 0.600 1.00 0.00 O ATOM 366 CB TYR A 26 -0.949 9.191 2.920 1.00 0.00 C ATOM 367 CG TYR A 26 -1.124 10.086 4.126 1.00 0.00 C ATOM 368 CD1 TYR A 26 -2.180 9.896 5.009 1.00 0.00 C ATOM 369 CD2 TYR A 26 -0.233 11.121 4.383 1.00 0.00 C ATOM 370 CE1 TYR A 26 -2.344 10.711 6.112 1.00 0.00 C ATOM 371 CE2 TYR A 26 -0.389 11.940 5.484 1.00 0.00 C ATOM 372 CZ TYR A 26 -1.446 11.732 6.345 1.00 0.00 C ATOM 373 OH TYR A 26 -1.605 12.546 7.444 1.00 0.00 O ATOM 0 H TYR A 26 -2.898 7.309 3.039 1.00 0.00 H new ATOM 0 HA TYR A 26 -2.642 10.030 1.895 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -0.628 8.204 3.254 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -0.151 9.591 2.294 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -2.885 9.097 4.830 1.00 0.00 H new ATOM 0 HD2 TYR A 26 0.595 11.288 3.710 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -3.171 10.550 6.788 1.00 0.00 H new ATOM 0 HE2 TYR A 26 0.313 12.739 5.670 1.00 0.00 H new ATOM 0 HH TYR A 26 -0.888 13.214 7.463 1.00 0.00 H new ATOM 383 N LEU A 27 -1.625 9.252 -0.264 1.00 0.00 N ATOM 384 CA LEU A 27 -1.286 8.776 -1.601 1.00 0.00 C ATOM 385 C LEU A 27 0.114 8.172 -1.625 1.00 0.00 C ATOM 386 O LEU A 27 1.106 8.870 -1.421 1.00 0.00 O ATOM 387 CB LEU A 27 -1.376 9.923 -2.610 1.00 0.00 C ATOM 388 CG LEU A 27 -1.743 9.530 -4.041 1.00 0.00 C ATOM 389 CD1 LEU A 27 -2.127 10.759 -4.850 1.00 0.00 C ATOM 390 CD2 LEU A 27 -0.589 8.791 -4.704 1.00 0.00 C ATOM 0 H LEU A 27 -1.650 10.268 -0.172 1.00 0.00 H new ATOM 0 HA LEU A 27 -2.001 8.001 -1.876 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.115 10.640 -2.250 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -0.416 10.438 -2.631 1.00 0.00 H new ATOM 0 HG LEU A 27 -2.603 8.861 -4.005 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -2.385 10.460 -5.866 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -2.985 11.246 -4.386 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -1.287 11.453 -4.878 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.868 8.519 -5.722 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.290 9.436 -4.729 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -0.361 7.889 -4.137 1.00 0.00 H new ATOM 402 N GLY A 28 0.187 6.869 -1.878 1.00 0.00 N ATOM 403 CA GLY A 28 1.470 6.193 -1.926 1.00 0.00 C ATOM 404 C GLY A 28 1.582 5.245 -3.104 1.00 0.00 C ATOM 405 O GLY A 28 0.576 4.731 -3.595 1.00 0.00 O ATOM 0 H GLY A 28 -0.620 6.269 -2.051 1.00 0.00 H new ATOM 0 HA2 GLY A 28 2.266 6.935 -1.984 1.00 0.00 H new ATOM 0 HA3 GLY A 28 1.619 5.637 -1.000 1.00 0.00 H new ATOM 409 N THR A 29 2.809 5.012 -3.560 1.00 0.00 N ATOM 410 CA THR A 29 3.049 4.122 -4.689 1.00 0.00 C ATOM 411 C THR A 29 3.850 2.897 -4.263 1.00 0.00 C ATOM 412 O THR A 29 4.909 3.021 -3.647 1.00 0.00 O ATOM 413 CB THR A 29 3.800 4.844 -5.824 1.00 0.00 C ATOM 414 OG1 THR A 29 3.020 5.945 -6.304 1.00 0.00 O ATOM 415 CG2 THR A 29 4.097 3.888 -6.969 1.00 0.00 C ATOM 0 H THR A 29 3.652 5.428 -3.164 1.00 0.00 H new ATOM 0 HA THR A 29 2.072 3.805 -5.054 1.00 0.00 H new ATOM 0 HB THR A 29 4.745 5.215 -5.427 1.00 0.00 H new ATOM 0 HG1 THR A 29 3.505 6.400 -7.024 1.00 0.00 H new ATOM 0 HG21 THR A 29 4.628 4.420 -7.759 1.00 0.00 H new ATOM 0 HG22 THR A 29 4.715 3.067 -6.606 1.00 0.00 H new ATOM 0 HG23 THR A 29 3.162 3.491 -7.364 1.00 0.00 H new ATOM 423 N ILE A 30 3.339 1.717 -4.595 1.00 0.00 N ATOM 424 CA ILE A 30 4.009 0.470 -4.248 1.00 0.00 C ATOM 425 C ILE A 30 5.378 0.378 -4.914 1.00 0.00 C ATOM 426 O ILE A 30 5.482 0.114 -6.112 1.00 0.00 O ATOM 427 CB ILE A 30 3.169 -0.754 -4.657 1.00 0.00 C ATOM 428 CG1 ILE A 30 1.792 -0.700 -3.991 1.00 0.00 C ATOM 429 CG2 ILE A 30 3.891 -2.041 -4.287 1.00 0.00 C ATOM 430 CD1 ILE A 30 1.824 -1.006 -2.510 1.00 0.00 C ATOM 0 H ILE A 30 2.463 1.598 -5.104 1.00 0.00 H new ATOM 0 HA ILE A 30 4.133 0.470 -3.165 1.00 0.00 H new ATOM 0 HB ILE A 30 3.031 -0.736 -5.738 1.00 0.00 H new ATOM 0 HG12 ILE A 30 1.364 0.291 -4.140 1.00 0.00 H new ATOM 0 HG13 ILE A 30 1.130 -1.410 -4.486 1.00 0.00 H new ATOM 0 HG21 ILE A 30 3.284 -2.897 -4.583 1.00 0.00 H new ATOM 0 HG22 ILE A 30 4.850 -2.081 -4.803 1.00 0.00 H new ATOM 0 HG23 ILE A 30 4.057 -2.069 -3.210 1.00 0.00 H new ATOM 0 HD11 ILE A 30 0.814 -0.949 -2.105 1.00 0.00 H new ATOM 0 HD12 ILE A 30 2.222 -2.009 -2.354 1.00 0.00 H new ATOM 0 HD13 ILE A 30 2.460 -0.281 -2.002 1.00 0.00 H new ATOM 442 N LYS A 31 6.428 0.595 -4.129 1.00 0.00 N ATOM 443 CA LYS A 31 7.792 0.534 -4.641 1.00 0.00 C ATOM 444 C LYS A 31 8.368 -0.870 -4.486 1.00 0.00 C ATOM 445 O LYS A 31 9.048 -1.375 -5.379 1.00 0.00 O ATOM 446 CB LYS A 31 8.679 1.544 -3.909 1.00 0.00 C ATOM 447 CG LYS A 31 7.986 2.866 -3.623 1.00 0.00 C ATOM 448 CD LYS A 31 7.418 3.483 -4.889 1.00 0.00 C ATOM 449 CE LYS A 31 8.449 4.346 -5.600 1.00 0.00 C ATOM 450 NZ LYS A 31 7.810 5.411 -6.422 1.00 0.00 N ATOM 0 H LYS A 31 6.360 0.815 -3.135 1.00 0.00 H new ATOM 0 HA LYS A 31 7.767 0.783 -5.702 1.00 0.00 H new ATOM 0 HB2 LYS A 31 9.013 1.107 -2.968 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.571 1.732 -4.507 1.00 0.00 H new ATOM 0 HG2 LYS A 31 7.184 2.709 -2.902 1.00 0.00 H new ATOM 0 HG3 LYS A 31 8.694 3.558 -3.166 1.00 0.00 H new ATOM 0 HD2 LYS A 31 7.079 2.693 -5.559 1.00 0.00 H new ATOM 0 HD3 LYS A 31 6.545 4.087 -4.641 1.00 0.00 H new ATOM 0 HE2 LYS A 31 9.110 4.803 -4.863 1.00 0.00 H new ATOM 0 HE3 LYS A 31 9.070 3.718 -6.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 8.529 6.105 -6.710 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 7.381 4.986 -7.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 7.074 5.887 -5.862 1.00 0.00 H new ATOM 464 N LYS A 32 8.092 -1.496 -3.347 1.00 0.00 N ATOM 465 CA LYS A 32 8.580 -2.843 -3.075 1.00 0.00 C ATOM 466 C LYS A 32 7.539 -3.655 -2.312 1.00 0.00 C ATOM 467 O LYS A 32 6.681 -3.098 -1.627 1.00 0.00 O ATOM 468 CB LYS A 32 9.883 -2.783 -2.274 1.00 0.00 C ATOM 469 CG LYS A 32 10.734 -4.035 -2.404 1.00 0.00 C ATOM 470 CD LYS A 32 11.709 -4.168 -1.246 1.00 0.00 C ATOM 471 CE LYS A 32 12.983 -3.377 -1.496 1.00 0.00 C ATOM 472 NZ LYS A 32 13.821 -3.997 -2.560 1.00 0.00 N ATOM 0 H LYS A 32 7.532 -1.091 -2.596 1.00 0.00 H new ATOM 0 HA LYS A 32 8.769 -3.334 -4.030 1.00 0.00 H new ATOM 0 HB2 LYS A 32 10.464 -1.922 -2.605 1.00 0.00 H new ATOM 0 HB3 LYS A 32 9.646 -2.622 -1.222 1.00 0.00 H new ATOM 0 HG2 LYS A 32 10.089 -4.913 -2.440 1.00 0.00 H new ATOM 0 HG3 LYS A 32 11.285 -4.006 -3.344 1.00 0.00 H new ATOM 0 HD2 LYS A 32 11.236 -3.817 -0.329 1.00 0.00 H new ATOM 0 HD3 LYS A 32 11.956 -5.219 -1.096 1.00 0.00 H new ATOM 0 HE2 LYS A 32 12.727 -2.357 -1.784 1.00 0.00 H new ATOM 0 HE3 LYS A 32 13.558 -3.313 -0.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 14.795 -3.641 -2.486 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 13.820 -5.031 -2.444 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 13.433 -3.753 -3.494 1.00 0.00 H new ATOM 486 N VAL A 33 7.620 -4.977 -2.434 1.00 0.00 N ATOM 487 CA VAL A 33 6.687 -5.866 -1.754 1.00 0.00 C ATOM 488 C VAL A 33 7.415 -7.047 -1.121 1.00 0.00 C ATOM 489 O VAL A 33 7.996 -7.878 -1.820 1.00 0.00 O ATOM 490 CB VAL A 33 5.612 -6.398 -2.721 1.00 0.00 C ATOM 491 CG1 VAL A 33 6.253 -6.911 -4.002 1.00 0.00 C ATOM 492 CG2 VAL A 33 4.788 -7.488 -2.054 1.00 0.00 C ATOM 0 H VAL A 33 8.323 -5.455 -2.998 1.00 0.00 H new ATOM 0 HA VAL A 33 6.204 -5.280 -0.972 1.00 0.00 H new ATOM 0 HB VAL A 33 4.944 -5.577 -2.981 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.478 -7.283 -4.673 1.00 0.00 H new ATOM 0 HG12 VAL A 33 6.795 -6.100 -4.488 1.00 0.00 H new ATOM 0 HG13 VAL A 33 6.945 -7.719 -3.764 1.00 0.00 H new ATOM 0 HG21 VAL A 33 4.034 -7.852 -2.751 1.00 0.00 H new ATOM 0 HG22 VAL A 33 5.441 -8.311 -1.763 1.00 0.00 H new ATOM 0 HG23 VAL A 33 4.298 -7.083 -1.168 1.00 0.00 H new ATOM 502 N ASP A 34 7.378 -7.115 0.205 1.00 0.00 N ATOM 503 CA ASP A 34 8.033 -8.196 0.933 1.00 0.00 C ATOM 504 C ASP A 34 7.004 -9.128 1.563 1.00 0.00 C ATOM 505 O ASP A 34 6.038 -8.678 2.180 1.00 0.00 O ATOM 506 CB ASP A 34 8.953 -7.626 2.014 1.00 0.00 C ATOM 507 CG ASP A 34 10.362 -7.386 1.509 1.00 0.00 C ATOM 508 OD1 ASP A 34 11.146 -8.357 1.453 1.00 0.00 O ATOM 509 OD2 ASP A 34 10.680 -6.228 1.167 1.00 0.00 O ATOM 0 H ASP A 34 6.902 -6.435 0.798 1.00 0.00 H new ATOM 0 HA ASP A 34 8.630 -8.770 0.224 1.00 0.00 H new ATOM 0 HB2 ASP A 34 8.538 -6.688 2.382 1.00 0.00 H new ATOM 0 HB3 ASP A 34 8.985 -8.314 2.859 1.00 0.00 H new ATOM 514 N SER A 35 7.216 -10.431 1.402 1.00 0.00 N ATOM 515 CA SER A 35 6.304 -11.427 1.951 1.00 0.00 C ATOM 516 C SER A 35 6.759 -11.877 3.336 1.00 0.00 C ATOM 517 O SER A 35 5.940 -12.150 4.212 1.00 0.00 O ATOM 518 CB SER A 35 6.211 -12.634 1.015 1.00 0.00 C ATOM 519 OG SER A 35 7.328 -13.491 1.176 1.00 0.00 O ATOM 0 H SER A 35 8.011 -10.821 0.896 1.00 0.00 H new ATOM 0 HA SER A 35 5.319 -10.970 2.043 1.00 0.00 H new ATOM 0 HB2 SER A 35 5.293 -13.186 1.218 1.00 0.00 H new ATOM 0 HB3 SER A 35 6.156 -12.293 -0.019 1.00 0.00 H new ATOM 0 HG SER A 35 7.244 -14.255 0.568 1.00 0.00 H new ATOM 525 N ALA A 36 8.073 -11.951 3.524 1.00 0.00 N ATOM 526 CA ALA A 36 8.639 -12.365 4.802 1.00 0.00 C ATOM 527 C ALA A 36 8.014 -11.589 5.957 1.00 0.00 C ATOM 528 O ALA A 36 7.635 -12.170 6.974 1.00 0.00 O ATOM 529 CB ALA A 36 10.149 -12.179 4.795 1.00 0.00 C ATOM 0 H ALA A 36 8.765 -11.730 2.808 1.00 0.00 H new ATOM 0 HA ALA A 36 8.414 -13.422 4.945 1.00 0.00 H new ATOM 0 HB1 ALA A 36 10.559 -12.492 5.755 1.00 0.00 H new ATOM 0 HB2 ALA A 36 10.586 -12.783 4.000 1.00 0.00 H new ATOM 0 HB3 ALA A 36 10.385 -11.129 4.625 1.00 0.00 H new ATOM 535 N ARG A 37 7.910 -10.274 5.793 1.00 0.00 N ATOM 536 CA ARG A 37 7.332 -9.419 6.823 1.00 0.00 C ATOM 537 C ARG A 37 5.951 -8.923 6.405 1.00 0.00 C ATOM 538 O ARG A 37 5.354 -8.083 7.078 1.00 0.00 O ATOM 539 CB ARG A 37 8.251 -8.228 7.101 1.00 0.00 C ATOM 540 CG ARG A 37 9.440 -8.570 7.984 1.00 0.00 C ATOM 541 CD ARG A 37 10.482 -7.462 7.970 1.00 0.00 C ATOM 542 NE ARG A 37 11.525 -7.679 8.968 1.00 0.00 N ATOM 543 CZ ARG A 37 12.641 -6.961 9.032 1.00 0.00 C ATOM 544 NH1 ARG A 37 12.857 -5.986 8.161 1.00 0.00 N ATOM 545 NH2 ARG A 37 13.544 -7.218 9.970 1.00 0.00 N ATOM 0 H ARG A 37 8.218 -9.778 4.957 1.00 0.00 H new ATOM 0 HA ARG A 37 7.227 -10.009 7.734 1.00 0.00 H new ATOM 0 HB2 ARG A 37 8.615 -7.832 6.153 1.00 0.00 H new ATOM 0 HB3 ARG A 37 7.672 -7.436 7.576 1.00 0.00 H new ATOM 0 HG2 ARG A 37 9.099 -8.738 9.006 1.00 0.00 H new ATOM 0 HG3 ARG A 37 9.893 -9.501 7.642 1.00 0.00 H new ATOM 0 HD2 ARG A 37 10.934 -7.402 6.980 1.00 0.00 H new ATOM 0 HD3 ARG A 37 9.996 -6.505 8.156 1.00 0.00 H new ATOM 0 HE ARG A 37 11.390 -8.422 9.653 1.00 0.00 H new ATOM 0 HH11 ARG A 37 12.165 -5.785 7.439 1.00 0.00 H new ATOM 0 HH12 ARG A 37 13.715 -5.437 8.213 1.00 0.00 H new ATOM 0 HH21 ARG A 37 13.382 -7.967 10.643 1.00 0.00 H new ATOM 0 HH22 ARG A 37 14.400 -6.666 10.018 1.00 0.00 H new ATOM 559 N GLU A 38 5.451 -9.448 5.291 1.00 0.00 N ATOM 560 CA GLU A 38 4.141 -9.057 4.785 1.00 0.00 C ATOM 561 C GLU A 38 3.998 -7.537 4.762 1.00 0.00 C ATOM 562 O GLU A 38 3.045 -6.984 5.310 1.00 0.00 O ATOM 563 CB GLU A 38 3.033 -9.671 5.643 1.00 0.00 C ATOM 564 CG GLU A 38 3.078 -11.189 5.700 1.00 0.00 C ATOM 565 CD GLU A 38 3.974 -11.705 6.808 1.00 0.00 C ATOM 566 OE1 GLU A 38 5.211 -11.599 6.668 1.00 0.00 O ATOM 567 OE2 GLU A 38 3.440 -12.214 7.815 1.00 0.00 O ATOM 0 H GLU A 38 5.933 -10.144 4.722 1.00 0.00 H new ATOM 0 HA GLU A 38 4.049 -9.429 3.765 1.00 0.00 H new ATOM 0 HB2 GLU A 38 3.108 -9.275 6.656 1.00 0.00 H new ATOM 0 HB3 GLU A 38 2.065 -9.359 5.250 1.00 0.00 H new ATOM 0 HG2 GLU A 38 2.068 -11.573 5.846 1.00 0.00 H new ATOM 0 HG3 GLU A 38 3.431 -11.574 4.743 1.00 0.00 H new ATOM 574 N VAL A 39 4.953 -6.869 4.123 1.00 0.00 N ATOM 575 CA VAL A 39 4.934 -5.414 4.027 1.00 0.00 C ATOM 576 C VAL A 39 5.132 -4.955 2.587 1.00 0.00 C ATOM 577 O VAL A 39 5.356 -5.770 1.690 1.00 0.00 O ATOM 578 CB VAL A 39 6.025 -4.780 4.911 1.00 0.00 C ATOM 579 CG1 VAL A 39 6.161 -5.541 6.220 1.00 0.00 C ATOM 580 CG2 VAL A 39 7.352 -4.736 4.169 1.00 0.00 C ATOM 0 H VAL A 39 5.749 -7.312 3.664 1.00 0.00 H new ATOM 0 HA VAL A 39 3.955 -5.086 4.378 1.00 0.00 H new ATOM 0 HB VAL A 39 5.731 -3.756 5.143 1.00 0.00 H new ATOM 0 HG11 VAL A 39 6.936 -5.078 6.831 1.00 0.00 H new ATOM 0 HG12 VAL A 39 5.212 -5.515 6.756 1.00 0.00 H new ATOM 0 HG13 VAL A 39 6.432 -6.576 6.013 1.00 0.00 H new ATOM 0 HG21 VAL A 39 8.111 -4.285 4.808 1.00 0.00 H new ATOM 0 HG22 VAL A 39 7.655 -5.749 3.905 1.00 0.00 H new ATOM 0 HG23 VAL A 39 7.242 -4.142 3.262 1.00 0.00 H new ATOM 590 N CYS A 40 5.049 -3.647 2.372 1.00 0.00 N ATOM 591 CA CYS A 40 5.219 -3.079 1.039 1.00 0.00 C ATOM 592 C CYS A 40 5.850 -1.693 1.115 1.00 0.00 C ATOM 593 O CYS A 40 5.278 -0.769 1.696 1.00 0.00 O ATOM 594 CB CYS A 40 3.871 -3.001 0.320 1.00 0.00 C ATOM 595 SG CYS A 40 3.163 -4.611 -0.098 1.00 0.00 S ATOM 0 H CYS A 40 4.865 -2.960 3.103 1.00 0.00 H new ATOM 0 HA CYS A 40 5.886 -3.731 0.475 1.00 0.00 H new ATOM 0 HB2 CYS A 40 3.166 -2.459 0.950 1.00 0.00 H new ATOM 0 HB3 CYS A 40 3.992 -2.421 -0.595 1.00 0.00 H new ATOM 0 HG CYS A 40 2.820 -5.231 0.992 1.00 0.00 H new ATOM 601 N LEU A 41 7.033 -1.554 0.527 1.00 0.00 N ATOM 602 CA LEU A 41 7.744 -0.280 0.529 1.00 0.00 C ATOM 603 C LEU A 41 7.065 0.724 -0.397 1.00 0.00 C ATOM 604 O LEU A 41 7.158 0.617 -1.620 1.00 0.00 O ATOM 605 CB LEU A 41 9.198 -0.484 0.101 1.00 0.00 C ATOM 606 CG LEU A 41 10.140 0.696 0.340 1.00 0.00 C ATOM 607 CD1 LEU A 41 10.719 0.641 1.746 1.00 0.00 C ATOM 608 CD2 LEU A 41 11.254 0.708 -0.697 1.00 0.00 C ATOM 0 H LEU A 41 7.520 -2.308 0.043 1.00 0.00 H new ATOM 0 HA LEU A 41 7.723 0.118 1.544 1.00 0.00 H new ATOM 0 HB2 LEU A 41 9.593 -1.351 0.630 1.00 0.00 H new ATOM 0 HB3 LEU A 41 9.212 -0.725 -0.962 1.00 0.00 H new ATOM 0 HG LEU A 41 9.568 1.618 0.240 1.00 0.00 H new ATOM 0 HD11 LEU A 41 11.387 1.489 1.898 1.00 0.00 H new ATOM 0 HD12 LEU A 41 9.909 0.682 2.475 1.00 0.00 H new ATOM 0 HD13 LEU A 41 11.276 -0.287 1.874 1.00 0.00 H new ATOM 0 HD21 LEU A 41 11.915 1.555 -0.511 1.00 0.00 H new ATOM 0 HD22 LEU A 41 11.824 -0.219 -0.630 1.00 0.00 H new ATOM 0 HD23 LEU A 41 10.822 0.797 -1.694 1.00 0.00 H new ATOM 620 N VAL A 42 6.384 1.700 0.194 1.00 0.00 N ATOM 621 CA VAL A 42 5.692 2.725 -0.578 1.00 0.00 C ATOM 622 C VAL A 42 6.397 4.072 -0.458 1.00 0.00 C ATOM 623 O VAL A 42 6.917 4.419 0.601 1.00 0.00 O ATOM 624 CB VAL A 42 4.230 2.881 -0.120 1.00 0.00 C ATOM 625 CG1 VAL A 42 3.525 3.952 -0.940 1.00 0.00 C ATOM 626 CG2 VAL A 42 3.496 1.552 -0.220 1.00 0.00 C ATOM 0 H VAL A 42 6.297 1.803 1.205 1.00 0.00 H new ATOM 0 HA VAL A 42 5.706 2.402 -1.619 1.00 0.00 H new ATOM 0 HB VAL A 42 4.226 3.195 0.924 1.00 0.00 H new ATOM 0 HG11 VAL A 42 2.493 4.048 -0.602 1.00 0.00 H new ATOM 0 HG12 VAL A 42 4.039 4.905 -0.813 1.00 0.00 H new ATOM 0 HG13 VAL A 42 3.537 3.671 -1.993 1.00 0.00 H new ATOM 0 HG21 VAL A 42 2.464 1.681 0.108 1.00 0.00 H new ATOM 0 HG22 VAL A 42 3.508 1.207 -1.254 1.00 0.00 H new ATOM 0 HG23 VAL A 42 3.989 0.815 0.414 1.00 0.00 H new ATOM 636 N GLN A 43 6.408 4.827 -1.552 1.00 0.00 N ATOM 637 CA GLN A 43 7.050 6.136 -1.570 1.00 0.00 C ATOM 638 C GLN A 43 6.018 7.249 -1.420 1.00 0.00 C ATOM 639 O GLN A 43 4.907 7.155 -1.942 1.00 0.00 O ATOM 640 CB GLN A 43 7.837 6.325 -2.868 1.00 0.00 C ATOM 641 CG GLN A 43 8.251 7.765 -3.124 1.00 0.00 C ATOM 642 CD GLN A 43 8.870 7.959 -4.494 1.00 0.00 C ATOM 643 OE1 GLN A 43 9.883 7.342 -4.824 1.00 0.00 O ATOM 644 NE2 GLN A 43 8.261 8.820 -5.302 1.00 0.00 N ATOM 0 H GLN A 43 5.980 4.555 -2.437 1.00 0.00 H new ATOM 0 HA GLN A 43 7.739 6.187 -0.727 1.00 0.00 H new ATOM 0 HB2 GLN A 43 8.729 5.699 -2.837 1.00 0.00 H new ATOM 0 HB3 GLN A 43 7.232 5.976 -3.704 1.00 0.00 H new ATOM 0 HG2 GLN A 43 7.379 8.412 -3.028 1.00 0.00 H new ATOM 0 HG3 GLN A 43 8.964 8.075 -2.360 1.00 0.00 H new ATOM 0 HE21 GLN A 43 7.423 9.310 -4.987 1.00 0.00 H new ATOM 0 HE22 GLN A 43 8.631 8.991 -6.237 1.00 0.00 H new ATOM 653 N PHE A 44 6.393 8.304 -0.704 1.00 0.00 N ATOM 654 CA PHE A 44 5.500 9.436 -0.484 1.00 0.00 C ATOM 655 C PHE A 44 5.904 10.624 -1.352 1.00 0.00 C ATOM 656 O PHE A 44 7.045 10.717 -1.803 1.00 0.00 O ATOM 657 CB PHE A 44 5.509 9.841 0.991 1.00 0.00 C ATOM 658 CG PHE A 44 5.194 8.709 1.926 1.00 0.00 C ATOM 659 CD1 PHE A 44 4.089 7.902 1.710 1.00 0.00 C ATOM 660 CD2 PHE A 44 6.004 8.451 3.021 1.00 0.00 C ATOM 661 CE1 PHE A 44 3.796 6.859 2.569 1.00 0.00 C ATOM 662 CE2 PHE A 44 5.716 7.409 3.883 1.00 0.00 C ATOM 663 CZ PHE A 44 4.612 6.612 3.656 1.00 0.00 C ATOM 0 H PHE A 44 7.309 8.399 -0.266 1.00 0.00 H new ATOM 0 HA PHE A 44 4.492 9.131 -0.763 1.00 0.00 H new ATOM 0 HB2 PHE A 44 6.489 10.247 1.242 1.00 0.00 H new ATOM 0 HB3 PHE A 44 4.784 10.641 1.144 1.00 0.00 H new ATOM 0 HD1 PHE A 44 3.449 8.090 0.861 1.00 0.00 H new ATOM 0 HD2 PHE A 44 6.870 9.071 3.203 1.00 0.00 H new ATOM 0 HE1 PHE A 44 2.930 6.238 2.390 1.00 0.00 H new ATOM 0 HE2 PHE A 44 6.354 7.219 4.733 1.00 0.00 H new ATOM 0 HZ PHE A 44 4.387 5.797 4.327 1.00 0.00 H new ATOM 673 N GLU A 45 4.958 11.530 -1.583 1.00 0.00 N ATOM 674 CA GLU A 45 5.215 12.711 -2.398 1.00 0.00 C ATOM 675 C GLU A 45 6.464 13.444 -1.915 1.00 0.00 C ATOM 676 O GLU A 45 7.060 14.228 -2.654 1.00 0.00 O ATOM 677 CB GLU A 45 4.011 13.654 -2.362 1.00 0.00 C ATOM 678 CG GLU A 45 2.716 13.006 -2.820 1.00 0.00 C ATOM 679 CD GLU A 45 1.732 14.008 -3.392 1.00 0.00 C ATOM 680 OE1 GLU A 45 1.795 14.270 -4.612 1.00 0.00 O ATOM 681 OE2 GLU A 45 0.900 14.530 -2.621 1.00 0.00 O ATOM 0 H GLU A 45 4.008 11.468 -1.217 1.00 0.00 H new ATOM 0 HA GLU A 45 5.381 12.384 -3.424 1.00 0.00 H new ATOM 0 HB2 GLU A 45 3.882 14.026 -1.345 1.00 0.00 H new ATOM 0 HB3 GLU A 45 4.218 14.518 -2.993 1.00 0.00 H new ATOM 0 HG2 GLU A 45 2.939 12.251 -3.574 1.00 0.00 H new ATOM 0 HG3 GLU A 45 2.255 12.490 -1.978 1.00 0.00 H new ATOM 688 N ASP A 46 6.852 13.183 -0.672 1.00 0.00 N ATOM 689 CA ASP A 46 8.030 13.816 -0.090 1.00 0.00 C ATOM 690 C ASP A 46 9.258 12.923 -0.240 1.00 0.00 C ATOM 691 O ASP A 46 10.039 12.763 0.698 1.00 0.00 O ATOM 692 CB ASP A 46 7.789 14.130 1.387 1.00 0.00 C ATOM 693 CG ASP A 46 6.645 15.103 1.593 1.00 0.00 C ATOM 694 OD1 ASP A 46 6.670 16.188 0.976 1.00 0.00 O ATOM 695 OD2 ASP A 46 5.724 14.779 2.372 1.00 0.00 O ATOM 0 H ASP A 46 6.368 12.538 -0.048 1.00 0.00 H new ATOM 0 HA ASP A 46 8.214 14.747 -0.626 1.00 0.00 H new ATOM 0 HB2 ASP A 46 7.576 13.205 1.922 1.00 0.00 H new ATOM 0 HB3 ASP A 46 8.699 14.546 1.820 1.00 0.00 H new ATOM 700 N ASP A 47 9.420 12.343 -1.424 1.00 0.00 N ATOM 701 CA ASP A 47 10.552 11.466 -1.697 1.00 0.00 C ATOM 702 C ASP A 47 10.865 10.590 -0.488 1.00 0.00 C ATOM 703 O ASP A 47 12.001 10.152 -0.303 1.00 0.00 O ATOM 704 CB ASP A 47 11.783 12.290 -2.078 1.00 0.00 C ATOM 705 CG ASP A 47 11.437 13.477 -2.955 1.00 0.00 C ATOM 706 OD1 ASP A 47 11.129 13.265 -4.147 1.00 0.00 O ATOM 707 OD2 ASP A 47 11.472 14.618 -2.449 1.00 0.00 O ATOM 0 H ASP A 47 8.782 12.464 -2.210 1.00 0.00 H new ATOM 0 HA ASP A 47 10.285 10.819 -2.532 1.00 0.00 H new ATOM 0 HB2 ASP A 47 12.275 12.643 -1.172 1.00 0.00 H new ATOM 0 HB3 ASP A 47 12.496 11.652 -2.600 1.00 0.00 H new ATOM 712 N SER A 48 9.851 10.341 0.334 1.00 0.00 N ATOM 713 CA SER A 48 10.018 9.522 1.529 1.00 0.00 C ATOM 714 C SER A 48 9.635 8.071 1.251 1.00 0.00 C ATOM 715 O SER A 48 8.454 7.728 1.208 1.00 0.00 O ATOM 716 CB SER A 48 9.170 10.075 2.675 1.00 0.00 C ATOM 717 OG SER A 48 9.738 11.260 3.205 1.00 0.00 O ATOM 0 H SER A 48 8.905 10.695 0.194 1.00 0.00 H new ATOM 0 HA SER A 48 11.069 9.553 1.817 1.00 0.00 H new ATOM 0 HB2 SER A 48 8.161 10.280 2.318 1.00 0.00 H new ATOM 0 HB3 SER A 48 9.084 9.326 3.462 1.00 0.00 H new ATOM 0 HG SER A 48 9.910 11.894 2.478 1.00 0.00 H new ATOM 723 N GLN A 49 10.643 7.225 1.064 1.00 0.00 N ATOM 724 CA GLN A 49 10.413 5.812 0.790 1.00 0.00 C ATOM 725 C GLN A 49 10.686 4.965 2.029 1.00 0.00 C ATOM 726 O GLN A 49 11.811 4.918 2.525 1.00 0.00 O ATOM 727 CB GLN A 49 11.297 5.344 -0.367 1.00 0.00 C ATOM 728 CG GLN A 49 11.516 6.405 -1.433 1.00 0.00 C ATOM 729 CD GLN A 49 12.667 6.072 -2.361 1.00 0.00 C ATOM 730 OE1 GLN A 49 13.130 4.931 -2.411 1.00 0.00 O ATOM 731 NE2 GLN A 49 13.137 7.067 -3.103 1.00 0.00 N ATOM 0 H GLN A 49 11.626 7.494 1.097 1.00 0.00 H new ATOM 0 HA GLN A 49 9.367 5.688 0.511 1.00 0.00 H new ATOM 0 HB2 GLN A 49 12.264 5.033 0.028 1.00 0.00 H new ATOM 0 HB3 GLN A 49 10.844 4.466 -0.828 1.00 0.00 H new ATOM 0 HG2 GLN A 49 10.604 6.520 -2.019 1.00 0.00 H new ATOM 0 HG3 GLN A 49 11.708 7.364 -0.952 1.00 0.00 H new ATOM 0 HE21 GLN A 49 12.724 7.997 -3.030 1.00 0.00 H new ATOM 0 HE22 GLN A 49 13.911 6.902 -3.746 1.00 0.00 H new ATOM 740 N PHE A 50 9.648 4.299 2.524 1.00 0.00 N ATOM 741 CA PHE A 50 9.776 3.455 3.707 1.00 0.00 C ATOM 742 C PHE A 50 8.963 2.173 3.550 1.00 0.00 C ATOM 743 O PHE A 50 8.270 1.982 2.550 1.00 0.00 O ATOM 744 CB PHE A 50 9.318 4.214 4.953 1.00 0.00 C ATOM 745 CG PHE A 50 9.928 3.701 6.226 1.00 0.00 C ATOM 746 CD1 PHE A 50 11.291 3.810 6.450 1.00 0.00 C ATOM 747 CD2 PHE A 50 9.138 3.109 7.199 1.00 0.00 C ATOM 748 CE1 PHE A 50 11.855 3.338 7.620 1.00 0.00 C ATOM 749 CE2 PHE A 50 9.696 2.635 8.371 1.00 0.00 C ATOM 750 CZ PHE A 50 11.056 2.751 8.582 1.00 0.00 C ATOM 0 H PHE A 50 8.710 4.327 2.125 1.00 0.00 H new ATOM 0 HA PHE A 50 10.826 3.187 3.820 1.00 0.00 H new ATOM 0 HB2 PHE A 50 9.569 5.269 4.839 1.00 0.00 H new ATOM 0 HB3 PHE A 50 8.232 4.151 5.029 1.00 0.00 H new ATOM 0 HD1 PHE A 50 11.920 4.269 5.702 1.00 0.00 H new ATOM 0 HD2 PHE A 50 8.074 3.017 7.039 1.00 0.00 H new ATOM 0 HE1 PHE A 50 12.919 3.428 7.782 1.00 0.00 H new ATOM 0 HE2 PHE A 50 9.070 2.175 9.121 1.00 0.00 H new ATOM 0 HZ PHE A 50 11.494 2.383 9.498 1.00 0.00 H new ATOM 760 N LEU A 51 9.052 1.298 4.546 1.00 0.00 N ATOM 761 CA LEU A 51 8.326 0.033 4.520 1.00 0.00 C ATOM 762 C LEU A 51 6.964 0.174 5.193 1.00 0.00 C ATOM 763 O LEU A 51 6.877 0.452 6.389 1.00 0.00 O ATOM 764 CB LEU A 51 9.140 -1.060 5.214 1.00 0.00 C ATOM 765 CG LEU A 51 10.213 -1.741 4.363 1.00 0.00 C ATOM 766 CD1 LEU A 51 11.086 -2.639 5.225 1.00 0.00 C ATOM 767 CD2 LEU A 51 9.573 -2.538 3.236 1.00 0.00 C ATOM 0 H LEU A 51 9.620 1.441 5.381 1.00 0.00 H new ATOM 0 HA LEU A 51 8.169 -0.247 3.478 1.00 0.00 H new ATOM 0 HB2 LEU A 51 9.621 -0.626 6.090 1.00 0.00 H new ATOM 0 HB3 LEU A 51 8.451 -1.824 5.575 1.00 0.00 H new ATOM 0 HG LEU A 51 10.845 -0.970 3.922 1.00 0.00 H new ATOM 0 HD11 LEU A 51 11.844 -3.115 4.603 1.00 0.00 H new ATOM 0 HD12 LEU A 51 11.572 -2.042 5.996 1.00 0.00 H new ATOM 0 HD13 LEU A 51 10.468 -3.405 5.695 1.00 0.00 H new ATOM 0 HD21 LEU A 51 10.351 -3.016 2.641 1.00 0.00 H new ATOM 0 HD22 LEU A 51 8.918 -3.301 3.656 1.00 0.00 H new ATOM 0 HD23 LEU A 51 8.991 -1.869 2.602 1.00 0.00 H new ATOM 779 N VAL A 52 5.903 -0.023 4.417 1.00 0.00 N ATOM 780 CA VAL A 52 4.545 0.079 4.938 1.00 0.00 C ATOM 781 C VAL A 52 3.866 -1.286 4.973 1.00 0.00 C ATOM 782 O VAL A 52 3.708 -1.940 3.941 1.00 0.00 O ATOM 783 CB VAL A 52 3.690 1.043 4.094 1.00 0.00 C ATOM 784 CG1 VAL A 52 2.409 1.404 4.829 1.00 0.00 C ATOM 785 CG2 VAL A 52 4.485 2.293 3.746 1.00 0.00 C ATOM 0 H VAL A 52 5.958 -0.254 3.425 1.00 0.00 H new ATOM 0 HA VAL A 52 4.624 0.469 5.953 1.00 0.00 H new ATOM 0 HB VAL A 52 3.418 0.542 3.165 1.00 0.00 H new ATOM 0 HG11 VAL A 52 1.818 2.086 4.217 1.00 0.00 H new ATOM 0 HG12 VAL A 52 1.833 0.499 5.023 1.00 0.00 H new ATOM 0 HG13 VAL A 52 2.656 1.887 5.775 1.00 0.00 H new ATOM 0 HG21 VAL A 52 3.866 2.963 3.150 1.00 0.00 H new ATOM 0 HG22 VAL A 52 4.788 2.798 4.663 1.00 0.00 H new ATOM 0 HG23 VAL A 52 5.371 2.014 3.176 1.00 0.00 H new ATOM 795 N LEU A 53 3.467 -1.711 6.167 1.00 0.00 N ATOM 796 CA LEU A 53 2.803 -2.999 6.337 1.00 0.00 C ATOM 797 C LEU A 53 1.714 -3.194 5.288 1.00 0.00 C ATOM 798 O LEU A 53 1.340 -2.255 4.586 1.00 0.00 O ATOM 799 CB LEU A 53 2.201 -3.103 7.740 1.00 0.00 C ATOM 800 CG LEU A 53 3.191 -3.027 8.903 1.00 0.00 C ATOM 801 CD1 LEU A 53 2.451 -2.921 10.227 1.00 0.00 C ATOM 802 CD2 LEU A 53 4.111 -4.238 8.899 1.00 0.00 C ATOM 0 H LEU A 53 3.592 -1.183 7.031 1.00 0.00 H new ATOM 0 HA LEU A 53 3.549 -3.784 6.209 1.00 0.00 H new ATOM 0 HB2 LEU A 53 1.469 -2.304 7.860 1.00 0.00 H new ATOM 0 HB3 LEU A 53 1.659 -4.046 7.812 1.00 0.00 H new ATOM 0 HG LEU A 53 3.801 -2.132 8.779 1.00 0.00 H new ATOM 0 HD11 LEU A 53 3.171 -2.868 11.043 1.00 0.00 H new ATOM 0 HD12 LEU A 53 1.834 -2.022 10.228 1.00 0.00 H new ATOM 0 HD13 LEU A 53 1.816 -3.797 10.360 1.00 0.00 H new ATOM 0 HD21 LEU A 53 4.809 -4.167 9.733 1.00 0.00 H new ATOM 0 HD22 LEU A 53 3.517 -5.147 8.999 1.00 0.00 H new ATOM 0 HD23 LEU A 53 4.667 -4.269 7.962 1.00 0.00 H new ATOM 814 N TRP A 54 1.209 -4.418 5.188 1.00 0.00 N ATOM 815 CA TRP A 54 0.160 -4.736 4.225 1.00 0.00 C ATOM 816 C TRP A 54 -1.189 -4.201 4.693 1.00 0.00 C ATOM 817 O TRP A 54 -1.994 -3.730 3.890 1.00 0.00 O ATOM 818 CB TRP A 54 0.077 -6.248 4.011 1.00 0.00 C ATOM 819 CG TRP A 54 1.166 -6.785 3.133 1.00 0.00 C ATOM 820 CD1 TRP A 54 2.217 -6.086 2.611 1.00 0.00 C ATOM 821 CD2 TRP A 54 1.309 -8.133 2.672 1.00 0.00 C ATOM 822 NE1 TRP A 54 3.005 -6.918 1.853 1.00 0.00 N ATOM 823 CE2 TRP A 54 2.470 -8.179 1.876 1.00 0.00 C ATOM 824 CE3 TRP A 54 0.571 -9.305 2.856 1.00 0.00 C ATOM 825 CZ2 TRP A 54 2.907 -9.352 1.265 1.00 0.00 C ATOM 826 CZ3 TRP A 54 1.006 -10.468 2.249 1.00 0.00 C ATOM 827 CH2 TRP A 54 2.166 -10.485 1.463 1.00 0.00 C ATOM 0 H TRP A 54 1.508 -5.207 5.761 1.00 0.00 H new ATOM 0 HA TRP A 54 0.412 -4.256 3.279 1.00 0.00 H new ATOM 0 HB2 TRP A 54 0.121 -6.747 4.979 1.00 0.00 H new ATOM 0 HB3 TRP A 54 -0.889 -6.493 3.570 1.00 0.00 H new ATOM 0 HD1 TRP A 54 2.401 -5.034 2.771 1.00 0.00 H new ATOM 0 HE1 TRP A 54 3.851 -6.642 1.354 1.00 0.00 H new ATOM 0 HE3 TRP A 54 -0.323 -9.302 3.462 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 3.799 -9.367 0.657 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 0.442 -11.379 2.383 1.00 0.00 H new ATOM 0 HH2 TRP A 54 2.481 -11.411 1.005 1.00 0.00 H new ATOM 838 N LYS A 55 -1.430 -4.276 5.998 1.00 0.00 N ATOM 839 CA LYS A 55 -2.681 -3.798 6.574 1.00 0.00 C ATOM 840 C LYS A 55 -2.728 -2.273 6.585 1.00 0.00 C ATOM 841 O LYS A 55 -3.781 -1.674 6.372 1.00 0.00 O ATOM 842 CB LYS A 55 -2.849 -4.335 7.997 1.00 0.00 C ATOM 843 CG LYS A 55 -1.640 -4.094 8.884 1.00 0.00 C ATOM 844 CD LYS A 55 -1.977 -4.292 10.353 1.00 0.00 C ATOM 845 CE LYS A 55 -0.880 -3.748 11.255 1.00 0.00 C ATOM 846 NZ LYS A 55 -1.390 -3.424 12.616 1.00 0.00 N ATOM 0 H LYS A 55 -0.775 -4.664 6.677 1.00 0.00 H new ATOM 0 HA LYS A 55 -3.500 -4.164 5.955 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -3.722 -3.868 8.452 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -3.048 -5.406 7.951 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -0.837 -4.774 8.599 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -1.270 -3.081 8.728 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -2.919 -3.793 10.582 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -2.122 -5.353 10.554 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -0.077 -4.481 11.333 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -0.451 -2.853 10.805 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -0.612 -3.056 13.200 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -2.139 -2.706 12.544 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -1.776 -4.284 13.056 1.00 0.00 H new ATOM 860 N ASP A 56 -1.580 -1.653 6.834 1.00 0.00 N ATOM 861 CA ASP A 56 -1.489 -0.198 6.871 1.00 0.00 C ATOM 862 C ASP A 56 -1.801 0.400 5.503 1.00 0.00 C ATOM 863 O ASP A 56 -2.026 1.604 5.378 1.00 0.00 O ATOM 864 CB ASP A 56 -0.094 0.236 7.325 1.00 0.00 C ATOM 865 CG ASP A 56 0.243 -0.262 8.716 1.00 0.00 C ATOM 866 OD1 ASP A 56 -0.656 -0.817 9.382 1.00 0.00 O ATOM 867 OD2 ASP A 56 1.406 -0.097 9.139 1.00 0.00 O ATOM 0 H ASP A 56 -0.699 -2.135 7.013 1.00 0.00 H new ATOM 0 HA ASP A 56 -2.226 0.170 7.585 1.00 0.00 H new ATOM 0 HB2 ASP A 56 0.647 -0.138 6.619 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -0.031 1.324 7.307 1.00 0.00 H new ATOM 872 N ILE A 57 -1.813 -0.448 4.480 1.00 0.00 N ATOM 873 CA ILE A 57 -2.098 -0.003 3.122 1.00 0.00 C ATOM 874 C ILE A 57 -3.567 -0.212 2.771 1.00 0.00 C ATOM 875 O ILE A 57 -4.195 -1.167 3.229 1.00 0.00 O ATOM 876 CB ILE A 57 -1.225 -0.744 2.092 1.00 0.00 C ATOM 877 CG1 ILE A 57 0.258 -0.544 2.409 1.00 0.00 C ATOM 878 CG2 ILE A 57 -1.541 -0.261 0.684 1.00 0.00 C ATOM 879 CD1 ILE A 57 1.133 -1.692 1.956 1.00 0.00 C ATOM 0 H ILE A 57 -1.629 -1.447 4.566 1.00 0.00 H new ATOM 0 HA ILE A 57 -1.866 1.061 3.084 1.00 0.00 H new ATOM 0 HB ILE A 57 -1.449 -1.809 2.148 1.00 0.00 H new ATOM 0 HG12 ILE A 57 0.602 0.374 1.933 1.00 0.00 H new ATOM 0 HG13 ILE A 57 0.377 -0.410 3.484 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -0.916 -0.794 -0.032 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -2.591 -0.451 0.461 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -1.343 0.808 0.613 1.00 0.00 H new ATOM 0 HD11 ILE A 57 2.171 -1.482 2.213 1.00 0.00 H new ATOM 0 HD12 ILE A 57 0.815 -2.609 2.451 1.00 0.00 H new ATOM 0 HD13 ILE A 57 1.044 -1.813 0.876 1.00 0.00 H new ATOM 891 N SER A 58 -4.109 0.686 1.955 1.00 0.00 N ATOM 892 CA SER A 58 -5.505 0.601 1.544 1.00 0.00 C ATOM 893 C SER A 58 -5.625 0.605 0.023 1.00 0.00 C ATOM 894 O SER A 58 -4.890 1.298 -0.681 1.00 0.00 O ATOM 895 CB SER A 58 -6.304 1.765 2.133 1.00 0.00 C ATOM 896 OG SER A 58 -7.689 1.469 2.165 1.00 0.00 O ATOM 0 H SER A 58 -3.602 1.481 1.565 1.00 0.00 H new ATOM 0 HA SER A 58 -5.912 -0.337 1.921 1.00 0.00 H new ATOM 0 HB2 SER A 58 -5.951 1.978 3.142 1.00 0.00 H new ATOM 0 HB3 SER A 58 -6.135 2.663 1.539 1.00 0.00 H new ATOM 0 HG SER A 58 -8.177 2.228 2.547 1.00 0.00 H new ATOM 902 N PRO A 59 -6.574 -0.187 -0.497 1.00 0.00 N ATOM 903 CA PRO A 59 -6.813 -0.293 -1.940 1.00 0.00 C ATOM 904 C PRO A 59 -7.420 0.979 -2.521 1.00 0.00 C ATOM 905 O PRO A 59 -8.572 1.312 -2.245 1.00 0.00 O ATOM 906 CB PRO A 59 -7.803 -1.456 -2.050 1.00 0.00 C ATOM 907 CG PRO A 59 -8.500 -1.487 -0.734 1.00 0.00 C ATOM 908 CD PRO A 59 -7.485 -1.041 0.282 1.00 0.00 C ATOM 0 HA PRO A 59 -5.889 -0.447 -2.497 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -8.507 -1.300 -2.867 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -7.288 -2.396 -2.248 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -9.367 -0.826 -0.736 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -8.864 -2.489 -0.508 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -7.950 -0.491 1.100 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -6.961 -1.888 0.725 1.00 0.00 H new