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 43 GLN : amide:sc= -0.125 X(o=-0.12,f=0) USER MOD Set 1.2: A 49 GLN : amide:sc= 0 K(o=-0.12,f=-0.75) USER MOD Single : A 14 GLN : amide:sc= 0.222 K(o=0.22,f=-2.7!) 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 31 LYS NZ :NH3+ 148:sc= -0.639 (180deg=-1.95!) USER MOD Single : A 32 LYS NZ :NH3+ -176:sc= -0.0727 (180deg=-0.0938) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 40 CYS SG : rot 70:sc= -1.23 USER MOD Single : A 48 SER OG : rot 50:sc= 1.25 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 SER OG : rot 180:sc= -0.942 USER MOD ----------------------------------------------------------------- ATOM 104 N LEU A 10 -1.335 -5.285 -4.243 1.00 0.00 N ATOM 105 CA LEU A 10 -0.190 -4.489 -3.812 1.00 0.00 C ATOM 106 C LEU A 10 1.079 -4.924 -4.538 1.00 0.00 C ATOM 107 O LEU A 10 2.092 -5.230 -3.908 1.00 0.00 O ATOM 108 CB LEU A 10 0.004 -4.617 -2.300 1.00 0.00 C ATOM 109 CG LEU A 10 -0.918 -3.762 -1.431 1.00 0.00 C ATOM 110 CD1 LEU A 10 -2.372 -4.149 -1.653 1.00 0.00 C ATOM 111 CD2 LEU A 10 -0.546 -3.901 0.038 1.00 0.00 C ATOM 0 HA LEU A 10 -0.389 -3.446 -4.060 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.135 -5.662 -2.023 1.00 0.00 H new ATOM 0 HB3 LEU A 10 1.036 -4.359 -2.063 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.793 -2.719 -1.720 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -3.013 -3.530 -1.026 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.633 -3.997 -2.700 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.513 -5.198 -1.392 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.213 -3.285 0.642 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.642 -4.944 0.340 1.00 0.00 H new ATOM 0 HD23 LEU A 10 0.483 -3.573 0.185 1.00 0.00 H new ATOM 123 N TRP A 11 1.018 -4.947 -5.864 1.00 0.00 N ATOM 124 CA TRP A 11 2.164 -5.342 -6.676 1.00 0.00 C ATOM 125 C TRP A 11 3.018 -4.132 -7.036 1.00 0.00 C ATOM 126 O TRP A 11 2.550 -2.995 -6.992 1.00 0.00 O ATOM 127 CB TRP A 11 1.694 -6.048 -7.949 1.00 0.00 C ATOM 128 CG TRP A 11 0.930 -5.152 -8.877 1.00 0.00 C ATOM 129 CD1 TRP A 11 1.364 -3.980 -9.426 1.00 0.00 C ATOM 130 CD2 TRP A 11 -0.402 -5.356 -9.362 1.00 0.00 C ATOM 131 NE1 TRP A 11 0.382 -3.442 -10.224 1.00 0.00 N ATOM 132 CE2 TRP A 11 -0.710 -4.268 -10.202 1.00 0.00 C ATOM 133 CE3 TRP A 11 -1.362 -6.353 -9.170 1.00 0.00 C ATOM 134 CZ2 TRP A 11 -1.939 -4.151 -10.846 1.00 0.00 C ATOM 135 CZ3 TRP A 11 -2.581 -6.235 -9.810 1.00 0.00 C ATOM 136 CH2 TRP A 11 -2.861 -5.141 -10.640 1.00 0.00 C ATOM 0 H TRP A 11 0.187 -4.697 -6.400 1.00 0.00 H new ATOM 0 HA TRP A 11 2.773 -6.031 -6.091 1.00 0.00 H new ATOM 0 HB2 TRP A 11 2.561 -6.450 -8.474 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.066 -6.896 -7.675 1.00 0.00 H new ATOM 0 HD1 TRP A 11 2.336 -3.540 -9.258 1.00 0.00 H new ATOM 0 HE1 TRP A 11 0.455 -2.570 -10.747 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -1.155 -7.200 -8.533 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -2.157 -3.309 -11.486 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -3.331 -6.999 -9.668 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -3.823 -5.078 -11.127 1.00 0.00 H new ATOM 147 N GLU A 12 4.274 -4.385 -7.393 1.00 0.00 N ATOM 148 CA GLU A 12 5.193 -3.314 -7.760 1.00 0.00 C ATOM 149 C GLU A 12 4.624 -2.476 -8.902 1.00 0.00 C ATOM 150 O GLU A 12 4.399 -2.979 -10.003 1.00 0.00 O ATOM 151 CB GLU A 12 6.550 -3.893 -8.165 1.00 0.00 C ATOM 152 CG GLU A 12 7.426 -4.274 -6.983 1.00 0.00 C ATOM 153 CD GLU A 12 8.799 -4.760 -7.407 1.00 0.00 C ATOM 154 OE1 GLU A 12 8.906 -5.361 -8.497 1.00 0.00 O ATOM 155 OE2 GLU A 12 9.766 -4.539 -6.649 1.00 0.00 O ATOM 0 H GLU A 12 4.677 -5.321 -7.436 1.00 0.00 H new ATOM 0 HA GLU A 12 5.326 -2.670 -6.891 1.00 0.00 H new ATOM 0 HB2 GLU A 12 6.389 -4.774 -8.786 1.00 0.00 H new ATOM 0 HB3 GLU A 12 7.079 -3.163 -8.778 1.00 0.00 H new ATOM 0 HG2 GLU A 12 7.537 -3.412 -6.325 1.00 0.00 H new ATOM 0 HG3 GLU A 12 6.931 -5.054 -6.405 1.00 0.00 H new ATOM 162 N GLY A 13 4.393 -1.195 -8.631 1.00 0.00 N ATOM 163 CA GLY A 13 3.852 -0.309 -9.645 1.00 0.00 C ATOM 164 C GLY A 13 2.338 -0.243 -9.609 1.00 0.00 C ATOM 165 O GLY A 13 1.683 -0.336 -10.646 1.00 0.00 O ATOM 0 H GLY A 13 4.571 -0.755 -7.728 1.00 0.00 H new ATOM 0 HA2 GLY A 13 4.260 0.692 -9.504 1.00 0.00 H new ATOM 0 HA3 GLY A 13 4.175 -0.648 -10.629 1.00 0.00 H new ATOM 169 N GLN A 14 1.782 -0.084 -8.412 1.00 0.00 N ATOM 170 CA GLN A 14 0.336 -0.009 -8.247 1.00 0.00 C ATOM 171 C GLN A 14 -0.045 1.113 -7.287 1.00 0.00 C ATOM 172 O GLN A 14 0.454 1.179 -6.164 1.00 0.00 O ATOM 173 CB GLN A 14 -0.210 -1.343 -7.732 1.00 0.00 C ATOM 174 CG GLN A 14 -1.558 -1.222 -7.040 1.00 0.00 C ATOM 175 CD GLN A 14 -2.222 -2.566 -6.816 1.00 0.00 C ATOM 176 OE1 GLN A 14 -1.577 -3.612 -6.901 1.00 0.00 O ATOM 177 NE2 GLN A 14 -3.518 -2.547 -6.529 1.00 0.00 N ATOM 0 H GLN A 14 2.311 -0.005 -7.543 1.00 0.00 H new ATOM 0 HA GLN A 14 -0.104 0.205 -9.221 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -0.301 -2.036 -8.568 1.00 0.00 H new ATOM 0 HB3 GLN A 14 0.509 -1.776 -7.036 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.426 -0.722 -6.081 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -2.215 -0.592 -7.640 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -4.014 -1.658 -6.468 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -4.018 -3.422 -6.369 1.00 0.00 H new ATOM 186 N ASP A 15 -0.931 1.995 -7.738 1.00 0.00 N ATOM 187 CA ASP A 15 -1.379 3.115 -6.919 1.00 0.00 C ATOM 188 C ASP A 15 -2.127 2.621 -5.685 1.00 0.00 C ATOM 189 O ASP A 15 -3.094 1.866 -5.792 1.00 0.00 O ATOM 190 CB ASP A 15 -2.277 4.045 -7.736 1.00 0.00 C ATOM 191 CG ASP A 15 -3.309 3.287 -8.548 1.00 0.00 C ATOM 192 OD1 ASP A 15 -2.982 2.863 -9.676 1.00 0.00 O ATOM 193 OD2 ASP A 15 -4.445 3.119 -8.056 1.00 0.00 O ATOM 0 H ASP A 15 -1.353 1.956 -8.666 1.00 0.00 H new ATOM 0 HA ASP A 15 -0.499 3.668 -6.591 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -2.784 4.738 -7.065 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -1.661 4.644 -8.406 1.00 0.00 H new ATOM 198 N VAL A 16 -1.673 3.051 -4.512 1.00 0.00 N ATOM 199 CA VAL A 16 -2.299 2.653 -3.257 1.00 0.00 C ATOM 200 C VAL A 16 -2.388 3.828 -2.290 1.00 0.00 C ATOM 201 O VAL A 16 -1.898 4.921 -2.577 1.00 0.00 O ATOM 202 CB VAL A 16 -1.523 1.505 -2.582 1.00 0.00 C ATOM 203 CG1 VAL A 16 -1.381 0.326 -3.532 1.00 0.00 C ATOM 204 CG2 VAL A 16 -0.160 1.989 -2.111 1.00 0.00 C ATOM 0 H VAL A 16 -0.874 3.675 -4.405 1.00 0.00 H new ATOM 0 HA VAL A 16 -3.304 2.309 -3.500 1.00 0.00 H new ATOM 0 HB VAL A 16 -2.086 1.172 -1.710 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.831 -0.475 -3.038 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -2.370 -0.034 -3.815 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -0.841 0.641 -4.425 1.00 0.00 H new ATOM 0 HG21 VAL A 16 0.374 1.166 -1.637 1.00 0.00 H new ATOM 0 HG22 VAL A 16 0.413 2.350 -2.965 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -0.290 2.799 -1.393 1.00 0.00 H new ATOM 214 N LEU A 17 -3.016 3.597 -1.142 1.00 0.00 N ATOM 215 CA LEU A 17 -3.170 4.636 -0.131 1.00 0.00 C ATOM 216 C LEU A 17 -2.613 4.176 1.212 1.00 0.00 C ATOM 217 O LEU A 17 -3.176 3.294 1.860 1.00 0.00 O ATOM 218 CB LEU A 17 -4.644 5.016 0.019 1.00 0.00 C ATOM 219 CG LEU A 17 -5.388 5.343 -1.277 1.00 0.00 C ATOM 220 CD1 LEU A 17 -6.854 5.631 -0.992 1.00 0.00 C ATOM 221 CD2 LEU A 17 -4.738 6.525 -1.981 1.00 0.00 C ATOM 0 H LEU A 17 -3.427 2.698 -0.889 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.607 5.511 -0.457 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.162 4.195 0.514 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -4.710 5.880 0.680 1.00 0.00 H new ATOM 0 HG LEU A 17 -5.330 4.476 -1.936 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -7.368 5.862 -1.925 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -7.314 4.757 -0.531 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -6.933 6.481 -0.315 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -5.280 6.744 -2.901 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -4.765 7.397 -1.328 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -3.702 6.282 -2.219 1.00 0.00 H new ATOM 233 N ALA A 18 -1.504 4.782 1.626 1.00 0.00 N ATOM 234 CA ALA A 18 -0.873 4.437 2.894 1.00 0.00 C ATOM 235 C ALA A 18 -1.376 5.335 4.019 1.00 0.00 C ATOM 236 O ALA A 18 -1.076 6.528 4.055 1.00 0.00 O ATOM 237 CB ALA A 18 0.640 4.535 2.774 1.00 0.00 C ATOM 0 H ALA A 18 -1.025 5.514 1.102 1.00 0.00 H new ATOM 0 HA ALA A 18 -1.141 3.409 3.138 1.00 0.00 H new ATOM 0 HB1 ALA A 18 1.098 4.275 3.728 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.989 3.847 2.004 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.918 5.554 2.504 1.00 0.00 H new ATOM 343 N LEU A 25 -5.997 8.423 5.004 1.00 0.00 N ATOM 344 CA LEU A 25 -5.302 7.730 3.925 1.00 0.00 C ATOM 345 C LEU A 25 -4.466 8.705 3.102 1.00 0.00 C ATOM 346 O LEU A 25 -4.930 9.787 2.742 1.00 0.00 O ATOM 347 CB LEU A 25 -6.307 7.013 3.021 1.00 0.00 C ATOM 348 CG LEU A 25 -7.203 5.979 3.703 1.00 0.00 C ATOM 349 CD1 LEU A 25 -8.228 5.431 2.722 1.00 0.00 C ATOM 350 CD2 LEU A 25 -6.366 4.851 4.288 1.00 0.00 C ATOM 0 HA LEU A 25 -4.634 6.993 4.371 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -6.944 7.763 2.552 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.757 6.517 2.221 1.00 0.00 H new ATOM 0 HG LEU A 25 -7.736 6.469 4.518 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -8.857 4.696 3.225 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -8.849 6.247 2.351 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -7.714 4.957 1.886 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -7.020 4.124 4.769 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -5.806 4.363 3.491 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -5.671 5.257 5.023 1.00 0.00 H new ATOM 362 N TYR A 26 -3.232 8.313 2.805 1.00 0.00 N ATOM 363 CA TYR A 26 -2.330 9.152 2.024 1.00 0.00 C ATOM 364 C TYR A 26 -1.971 8.481 0.701 1.00 0.00 C ATOM 365 O TYR A 26 -1.852 7.258 0.623 1.00 0.00 O ATOM 366 CB TYR A 26 -1.058 9.449 2.820 1.00 0.00 C ATOM 367 CG TYR A 26 -1.271 10.415 3.963 1.00 0.00 C ATOM 368 CD1 TYR A 26 -2.297 10.221 4.880 1.00 0.00 C ATOM 369 CD2 TYR A 26 -0.446 11.521 4.127 1.00 0.00 C ATOM 370 CE1 TYR A 26 -2.495 11.101 5.926 1.00 0.00 C ATOM 371 CE2 TYR A 26 -0.637 12.405 5.171 1.00 0.00 C ATOM 372 CZ TYR A 26 -1.663 12.192 6.067 1.00 0.00 C ATOM 373 OH TYR A 26 -1.856 13.070 7.109 1.00 0.00 O ATOM 0 H TYR A 26 -2.833 7.420 3.093 1.00 0.00 H new ATOM 0 HA TYR A 26 -2.842 10.090 1.808 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -0.660 8.514 3.215 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -0.305 9.857 2.146 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -2.950 9.368 4.773 1.00 0.00 H new ATOM 0 HD2 TYR A 26 0.358 11.692 3.427 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -3.297 10.936 6.630 1.00 0.00 H new ATOM 0 HE2 TYR A 26 0.014 13.259 5.285 1.00 0.00 H new ATOM 0 HH TYR A 26 -1.184 13.782 7.065 1.00 0.00 H new ATOM 383 N LEU A 27 -1.799 9.292 -0.337 1.00 0.00 N ATOM 384 CA LEU A 27 -1.452 8.779 -1.659 1.00 0.00 C ATOM 385 C LEU A 27 -0.030 8.228 -1.673 1.00 0.00 C ATOM 386 O LEU A 27 0.926 8.943 -1.375 1.00 0.00 O ATOM 387 CB LEU A 27 -1.595 9.882 -2.709 1.00 0.00 C ATOM 388 CG LEU A 27 -1.967 9.422 -4.119 1.00 0.00 C ATOM 389 CD1 LEU A 27 -2.338 10.613 -4.989 1.00 0.00 C ATOM 390 CD2 LEU A 27 -0.821 8.639 -4.744 1.00 0.00 C ATOM 0 H LEU A 27 -1.894 10.306 -0.290 1.00 0.00 H new ATOM 0 HA LEU A 27 -2.138 7.967 -1.899 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.353 10.586 -2.366 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -0.654 10.429 -2.763 1.00 0.00 H new ATOM 0 HG LEU A 27 -2.834 8.765 -4.049 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -2.600 10.266 -5.989 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -3.190 11.132 -4.551 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -1.490 11.295 -5.052 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -1.103 8.319 -5.747 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.064 9.272 -4.801 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -0.602 7.764 -4.132 1.00 0.00 H new ATOM 402 N GLY A 28 0.102 6.953 -2.024 1.00 0.00 N ATOM 403 CA GLY A 28 1.411 6.328 -2.073 1.00 0.00 C ATOM 404 C GLY A 28 1.534 5.327 -3.204 1.00 0.00 C ATOM 405 O GLY A 28 0.534 4.786 -3.676 1.00 0.00 O ATOM 0 H GLY A 28 -0.674 6.341 -2.275 1.00 0.00 H new ATOM 0 HA2 GLY A 28 2.174 7.098 -2.189 1.00 0.00 H new ATOM 0 HA3 GLY A 28 1.606 5.826 -1.125 1.00 0.00 H new ATOM 409 N THR A 29 2.764 5.079 -3.642 1.00 0.00 N ATOM 410 CA THR A 29 3.015 4.138 -4.727 1.00 0.00 C ATOM 411 C THR A 29 3.797 2.927 -4.234 1.00 0.00 C ATOM 412 O THR A 29 4.693 3.053 -3.399 1.00 0.00 O ATOM 413 CB THR A 29 3.791 4.803 -5.879 1.00 0.00 C ATOM 414 OG1 THR A 29 2.977 5.799 -6.508 1.00 0.00 O ATOM 415 CG2 THR A 29 4.222 3.769 -6.908 1.00 0.00 C ATOM 0 H THR A 29 3.603 5.517 -3.262 1.00 0.00 H new ATOM 0 HA THR A 29 2.042 3.813 -5.095 1.00 0.00 H new ATOM 0 HB THR A 29 4.682 5.273 -5.464 1.00 0.00 H new ATOM 0 HG1 THR A 29 3.479 6.218 -7.238 1.00 0.00 H new ATOM 0 HG21 THR A 29 4.768 4.262 -7.712 1.00 0.00 H new ATOM 0 HG22 THR A 29 4.866 3.029 -6.433 1.00 0.00 H new ATOM 0 HG23 THR A 29 3.341 3.274 -7.318 1.00 0.00 H new ATOM 423 N ILE A 30 3.454 1.754 -4.757 1.00 0.00 N ATOM 424 CA ILE A 30 4.127 0.520 -4.371 1.00 0.00 C ATOM 425 C ILE A 30 5.534 0.455 -4.956 1.00 0.00 C ATOM 426 O ILE A 30 5.709 0.301 -6.165 1.00 0.00 O ATOM 427 CB ILE A 30 3.335 -0.719 -4.827 1.00 0.00 C ATOM 428 CG1 ILE A 30 1.937 -0.715 -4.206 1.00 0.00 C ATOM 429 CG2 ILE A 30 4.082 -1.992 -4.455 1.00 0.00 C ATOM 430 CD1 ILE A 30 1.939 -0.954 -2.712 1.00 0.00 C ATOM 0 H ILE A 30 2.714 1.633 -5.449 1.00 0.00 H new ATOM 0 HA ILE A 30 4.189 0.521 -3.283 1.00 0.00 H new ATOM 0 HB ILE A 30 3.230 -0.686 -5.911 1.00 0.00 H new ATOM 0 HG12 ILE A 30 1.459 0.243 -4.412 1.00 0.00 H new ATOM 0 HG13 ILE A 30 1.332 -1.483 -4.688 1.00 0.00 H new ATOM 0 HG21 ILE A 30 3.509 -2.859 -4.784 1.00 0.00 H new ATOM 0 HG22 ILE A 30 5.058 -1.996 -4.940 1.00 0.00 H new ATOM 0 HG23 ILE A 30 4.214 -2.033 -3.374 1.00 0.00 H new ATOM 0 HD11 ILE A 30 0.915 -0.938 -2.340 1.00 0.00 H new ATOM 0 HD12 ILE A 30 2.387 -1.925 -2.499 1.00 0.00 H new ATOM 0 HD13 ILE A 30 2.517 -0.172 -2.219 1.00 0.00 H new ATOM 442 N LYS A 31 6.535 0.571 -4.090 1.00 0.00 N ATOM 443 CA LYS A 31 7.928 0.522 -4.519 1.00 0.00 C ATOM 444 C LYS A 31 8.500 -0.882 -4.350 1.00 0.00 C ATOM 445 O LYS A 31 9.219 -1.379 -5.217 1.00 0.00 O ATOM 446 CB LYS A 31 8.764 1.524 -3.721 1.00 0.00 C ATOM 447 CG LYS A 31 8.059 2.847 -3.478 1.00 0.00 C ATOM 448 CD LYS A 31 7.625 3.496 -4.781 1.00 0.00 C ATOM 449 CE LYS A 31 8.719 4.385 -5.353 1.00 0.00 C ATOM 450 NZ LYS A 31 9.888 3.592 -5.825 1.00 0.00 N ATOM 0 H LYS A 31 6.408 0.700 -3.086 1.00 0.00 H new ATOM 0 HA LYS A 31 7.966 0.786 -5.576 1.00 0.00 H new ATOM 0 HB2 LYS A 31 9.028 1.081 -2.761 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.697 1.711 -4.253 1.00 0.00 H new ATOM 0 HG2 LYS A 31 7.188 2.685 -2.844 1.00 0.00 H new ATOM 0 HG3 LYS A 31 8.725 3.521 -2.939 1.00 0.00 H new ATOM 0 HD2 LYS A 31 7.367 2.723 -5.505 1.00 0.00 H new ATOM 0 HD3 LYS A 31 6.725 4.088 -4.612 1.00 0.00 H new ATOM 0 HE2 LYS A 31 8.317 4.968 -6.182 1.00 0.00 H new ATOM 0 HE3 LYS A 31 9.045 5.095 -4.593 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 10.327 4.071 -6.637 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 10.583 3.507 -5.056 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 9.571 2.644 -6.112 1.00 0.00 H new ATOM 464 N LYS A 32 8.175 -1.517 -3.229 1.00 0.00 N ATOM 465 CA LYS A 32 8.654 -2.865 -2.947 1.00 0.00 C ATOM 466 C LYS A 32 7.581 -3.687 -2.240 1.00 0.00 C ATOM 467 O LYS A 32 6.732 -3.143 -1.534 1.00 0.00 O ATOM 468 CB LYS A 32 9.918 -2.810 -2.086 1.00 0.00 C ATOM 469 CG LYS A 32 10.740 -4.086 -2.129 1.00 0.00 C ATOM 470 CD LYS A 32 11.543 -4.276 -0.853 1.00 0.00 C ATOM 471 CE LYS A 32 10.643 -4.304 0.373 1.00 0.00 C ATOM 472 NZ LYS A 32 11.238 -5.101 1.481 1.00 0.00 N ATOM 0 H LYS A 32 7.582 -1.120 -2.501 1.00 0.00 H new ATOM 0 HA LYS A 32 8.889 -3.346 -3.897 1.00 0.00 H new ATOM 0 HB2 LYS A 32 10.538 -1.977 -2.418 1.00 0.00 H new ATOM 0 HB3 LYS A 32 9.635 -2.605 -1.054 1.00 0.00 H new ATOM 0 HG2 LYS A 32 10.079 -4.941 -2.275 1.00 0.00 H new ATOM 0 HG3 LYS A 32 11.416 -4.056 -2.984 1.00 0.00 H new ATOM 0 HD2 LYS A 32 12.108 -5.206 -0.912 1.00 0.00 H new ATOM 0 HD3 LYS A 32 12.268 -3.468 -0.755 1.00 0.00 H new ATOM 0 HE2 LYS A 32 10.464 -3.285 0.715 1.00 0.00 H new ATOM 0 HE3 LYS A 32 9.674 -4.725 0.103 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 10.565 -5.152 2.272 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 11.449 -6.062 1.143 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 12.117 -4.647 1.803 1.00 0.00 H new ATOM 486 N VAL A 33 7.625 -5.002 -2.435 1.00 0.00 N ATOM 487 CA VAL A 33 6.657 -5.899 -1.814 1.00 0.00 C ATOM 488 C VAL A 33 7.349 -7.109 -1.195 1.00 0.00 C ATOM 489 O VAL A 33 7.982 -7.900 -1.894 1.00 0.00 O ATOM 490 CB VAL A 33 5.609 -6.385 -2.832 1.00 0.00 C ATOM 491 CG1 VAL A 33 6.289 -6.936 -4.076 1.00 0.00 C ATOM 492 CG2 VAL A 33 4.701 -7.431 -2.203 1.00 0.00 C ATOM 0 H VAL A 33 8.320 -5.469 -3.018 1.00 0.00 H new ATOM 0 HA VAL A 33 6.155 -5.331 -1.031 1.00 0.00 H new ATOM 0 HB VAL A 33 4.995 -5.535 -3.129 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.533 -7.275 -4.784 1.00 0.00 H new ATOM 0 HG12 VAL A 33 6.893 -6.155 -4.537 1.00 0.00 H new ATOM 0 HG13 VAL A 33 6.929 -7.774 -3.800 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.966 -7.763 -2.936 1.00 0.00 H new ATOM 0 HG22 VAL A 33 5.298 -8.282 -1.876 1.00 0.00 H new ATOM 0 HG23 VAL A 33 4.187 -6.998 -1.345 1.00 0.00 H new ATOM 502 N ASP A 34 7.222 -7.247 0.120 1.00 0.00 N ATOM 503 CA ASP A 34 7.833 -8.362 0.834 1.00 0.00 C ATOM 504 C ASP A 34 6.769 -9.319 1.360 1.00 0.00 C ATOM 505 O ASP A 34 5.751 -8.893 1.905 1.00 0.00 O ATOM 506 CB ASP A 34 8.689 -7.846 1.992 1.00 0.00 C ATOM 507 CG ASP A 34 9.861 -8.758 2.297 1.00 0.00 C ATOM 508 OD1 ASP A 34 9.632 -9.968 2.508 1.00 0.00 O ATOM 509 OD2 ASP A 34 11.007 -8.262 2.325 1.00 0.00 O ATOM 0 H ASP A 34 6.702 -6.601 0.713 1.00 0.00 H new ATOM 0 HA ASP A 34 8.470 -8.904 0.134 1.00 0.00 H new ATOM 0 HB2 ASP A 34 9.061 -6.850 1.750 1.00 0.00 H new ATOM 0 HB3 ASP A 34 8.068 -7.747 2.883 1.00 0.00 H new ATOM 514 N SER A 35 7.010 -10.615 1.191 1.00 0.00 N ATOM 515 CA SER A 35 6.070 -11.634 1.644 1.00 0.00 C ATOM 516 C SER A 35 6.441 -12.134 3.037 1.00 0.00 C ATOM 517 O SER A 35 5.574 -12.528 3.817 1.00 0.00 O ATOM 518 CB SER A 35 6.041 -12.805 0.660 1.00 0.00 C ATOM 519 OG SER A 35 7.130 -13.684 0.880 1.00 0.00 O ATOM 0 H SER A 35 7.849 -10.985 0.743 1.00 0.00 H new ATOM 0 HA SER A 35 5.078 -11.184 1.691 1.00 0.00 H new ATOM 0 HB2 SER A 35 5.103 -13.350 0.766 1.00 0.00 H new ATOM 0 HB3 SER A 35 6.076 -12.426 -0.362 1.00 0.00 H new ATOM 0 HG SER A 35 7.087 -14.424 0.239 1.00 0.00 H new ATOM 525 N ALA A 36 7.734 -12.116 3.340 1.00 0.00 N ATOM 526 CA ALA A 36 8.220 -12.566 4.639 1.00 0.00 C ATOM 527 C ALA A 36 7.567 -11.781 5.771 1.00 0.00 C ATOM 528 O ALA A 36 6.870 -12.349 6.612 1.00 0.00 O ATOM 529 CB ALA A 36 9.735 -12.436 4.709 1.00 0.00 C ATOM 0 H ALA A 36 8.464 -11.795 2.704 1.00 0.00 H new ATOM 0 HA ALA A 36 7.950 -13.615 4.757 1.00 0.00 H new ATOM 0 HB1 ALA A 36 10.085 -12.775 5.684 1.00 0.00 H new ATOM 0 HB2 ALA A 36 10.189 -13.046 3.928 1.00 0.00 H new ATOM 0 HB3 ALA A 36 10.018 -11.393 4.565 1.00 0.00 H new ATOM 535 N ARG A 37 7.798 -10.472 5.788 1.00 0.00 N ATOM 536 CA ARG A 37 7.234 -9.609 6.819 1.00 0.00 C ATOM 537 C ARG A 37 5.851 -9.110 6.412 1.00 0.00 C ATOM 538 O ARG A 37 5.222 -8.338 7.136 1.00 0.00 O ATOM 539 CB ARG A 37 8.160 -8.421 7.082 1.00 0.00 C ATOM 540 CG ARG A 37 9.208 -8.690 8.150 1.00 0.00 C ATOM 541 CD ARG A 37 10.281 -7.612 8.162 1.00 0.00 C ATOM 542 NE ARG A 37 10.866 -7.438 9.488 1.00 0.00 N ATOM 543 CZ ARG A 37 10.180 -7.018 10.545 1.00 0.00 C ATOM 544 NH1 ARG A 37 8.891 -6.731 10.432 1.00 0.00 N ATOM 545 NH2 ARG A 37 10.784 -6.884 11.720 1.00 0.00 N ATOM 0 H ARG A 37 8.372 -9.986 5.099 1.00 0.00 H new ATOM 0 HA ARG A 37 7.136 -10.193 7.734 1.00 0.00 H new ATOM 0 HB2 ARG A 37 8.662 -8.150 6.153 1.00 0.00 H new ATOM 0 HB3 ARG A 37 7.559 -7.563 7.383 1.00 0.00 H new ATOM 0 HG2 ARG A 37 8.729 -8.738 9.128 1.00 0.00 H new ATOM 0 HG3 ARG A 37 9.669 -9.662 7.972 1.00 0.00 H new ATOM 0 HD2 ARG A 37 11.065 -7.873 7.451 1.00 0.00 H new ATOM 0 HD3 ARG A 37 9.850 -6.668 7.829 1.00 0.00 H new ATOM 0 HE ARG A 37 11.856 -7.651 9.610 1.00 0.00 H new ATOM 0 HH11 ARG A 37 8.423 -6.832 9.531 1.00 0.00 H new ATOM 0 HH12 ARG A 37 8.367 -6.409 11.246 1.00 0.00 H new ATOM 0 HH21 ARG A 37 11.776 -7.104 11.812 1.00 0.00 H new ATOM 0 HH22 ARG A 37 10.256 -6.561 12.531 1.00 0.00 H new ATOM 559 N GLU A 38 5.384 -9.555 5.250 1.00 0.00 N ATOM 560 CA GLU A 38 4.076 -9.152 4.747 1.00 0.00 C ATOM 561 C GLU A 38 3.944 -7.632 4.732 1.00 0.00 C ATOM 562 O GLU A 38 2.984 -7.075 5.264 1.00 0.00 O ATOM 563 CB GLU A 38 2.965 -9.762 5.605 1.00 0.00 C ATOM 564 CG GLU A 38 2.626 -11.195 5.232 1.00 0.00 C ATOM 565 CD GLU A 38 1.492 -11.762 6.064 1.00 0.00 C ATOM 566 OE1 GLU A 38 0.319 -11.545 5.696 1.00 0.00 O ATOM 567 OE2 GLU A 38 1.779 -12.423 7.085 1.00 0.00 O ATOM 0 H GLU A 38 5.892 -10.195 4.639 1.00 0.00 H new ATOM 0 HA GLU A 38 3.979 -9.519 3.725 1.00 0.00 H new ATOM 0 HB2 GLU A 38 3.267 -9.730 6.652 1.00 0.00 H new ATOM 0 HB3 GLU A 38 2.068 -9.149 5.513 1.00 0.00 H new ATOM 0 HG2 GLU A 38 2.354 -11.237 4.177 1.00 0.00 H new ATOM 0 HG3 GLU A 38 3.511 -11.818 5.358 1.00 0.00 H new ATOM 574 N VAL A 39 4.917 -6.966 4.117 1.00 0.00 N ATOM 575 CA VAL A 39 4.911 -5.510 4.031 1.00 0.00 C ATOM 576 C VAL A 39 5.107 -5.044 2.592 1.00 0.00 C ATOM 577 O VAL A 39 5.235 -5.859 1.677 1.00 0.00 O ATOM 578 CB VAL A 39 6.010 -4.891 4.914 1.00 0.00 C ATOM 579 CG1 VAL A 39 6.148 -5.665 6.216 1.00 0.00 C ATOM 580 CG2 VAL A 39 7.334 -4.849 4.166 1.00 0.00 C ATOM 0 H VAL A 39 5.719 -7.412 3.671 1.00 0.00 H new ATOM 0 HA VAL A 39 3.937 -5.176 4.389 1.00 0.00 H new ATOM 0 HB VAL A 39 5.724 -3.868 5.156 1.00 0.00 H new ATOM 0 HG11 VAL A 39 6.929 -5.213 6.827 1.00 0.00 H new ATOM 0 HG12 VAL A 39 5.202 -5.638 6.758 1.00 0.00 H new ATOM 0 HG13 VAL A 39 6.411 -6.700 5.998 1.00 0.00 H new ATOM 0 HG21 VAL A 39 8.099 -4.409 4.805 1.00 0.00 H new ATOM 0 HG22 VAL A 39 7.629 -5.862 3.892 1.00 0.00 H new ATOM 0 HG23 VAL A 39 7.224 -4.247 3.264 1.00 0.00 H new ATOM 590 N CYS A 40 5.130 -3.730 2.400 1.00 0.00 N ATOM 591 CA CYS A 40 5.311 -3.155 1.072 1.00 0.00 C ATOM 592 C CYS A 40 5.900 -1.751 1.164 1.00 0.00 C ATOM 593 O CYS A 40 5.292 -0.847 1.740 1.00 0.00 O ATOM 594 CB CYS A 40 3.977 -3.114 0.325 1.00 0.00 C ATOM 595 SG CYS A 40 3.343 -4.741 -0.142 1.00 0.00 S ATOM 0 H CYS A 40 5.026 -3.043 3.147 1.00 0.00 H new ATOM 0 HA CYS A 40 6.008 -3.787 0.521 1.00 0.00 H new ATOM 0 HB2 CYS A 40 3.238 -2.614 0.950 1.00 0.00 H new ATOM 0 HB3 CYS A 40 4.095 -2.510 -0.575 1.00 0.00 H new ATOM 0 HG CYS A 40 2.964 -5.381 0.924 1.00 0.00 H new ATOM 601 N LEU A 41 7.086 -1.574 0.593 1.00 0.00 N ATOM 602 CA LEU A 41 7.759 -0.280 0.611 1.00 0.00 C ATOM 603 C LEU A 41 7.065 0.708 -0.323 1.00 0.00 C ATOM 604 O LEU A 41 7.166 0.599 -1.545 1.00 0.00 O ATOM 605 CB LEU A 41 9.225 -0.439 0.204 1.00 0.00 C ATOM 606 CG LEU A 41 10.131 0.762 0.477 1.00 0.00 C ATOM 607 CD1 LEU A 41 10.720 0.679 1.877 1.00 0.00 C ATOM 608 CD2 LEU A 41 11.237 0.843 -0.565 1.00 0.00 C ATOM 0 H LEU A 41 7.602 -2.311 0.112 1.00 0.00 H new ATOM 0 HA LEU A 41 7.711 0.112 1.627 1.00 0.00 H new ATOM 0 HB2 LEU A 41 9.635 -1.304 0.726 1.00 0.00 H new ATOM 0 HB3 LEU A 41 9.263 -0.663 -0.862 1.00 0.00 H new ATOM 0 HG LEU A 41 9.530 1.669 0.411 1.00 0.00 H new ATOM 0 HD11 LEU A 41 11.362 1.542 2.053 1.00 0.00 H new ATOM 0 HD12 LEU A 41 9.914 0.670 2.611 1.00 0.00 H new ATOM 0 HD13 LEU A 41 11.307 -0.235 1.971 1.00 0.00 H new ATOM 0 HD21 LEU A 41 11.872 1.704 -0.355 1.00 0.00 H new ATOM 0 HD22 LEU A 41 11.836 -0.067 -0.531 1.00 0.00 H new ATOM 0 HD23 LEU A 41 10.796 0.951 -1.556 1.00 0.00 H new ATOM 620 N VAL A 42 6.362 1.672 0.262 1.00 0.00 N ATOM 621 CA VAL A 42 5.654 2.681 -0.517 1.00 0.00 C ATOM 622 C VAL A 42 6.306 4.051 -0.364 1.00 0.00 C ATOM 623 O VAL A 42 6.741 4.423 0.725 1.00 0.00 O ATOM 624 CB VAL A 42 4.175 2.780 -0.097 1.00 0.00 C ATOM 625 CG1 VAL A 42 3.417 3.716 -1.025 1.00 0.00 C ATOM 626 CG2 VAL A 42 3.535 1.400 -0.078 1.00 0.00 C ATOM 0 H VAL A 42 6.267 1.776 1.272 1.00 0.00 H new ATOM 0 HA VAL A 42 5.708 2.370 -1.560 1.00 0.00 H new ATOM 0 HB VAL A 42 4.128 3.192 0.911 1.00 0.00 H new ATOM 0 HG11 VAL A 42 2.374 3.773 -0.712 1.00 0.00 H new ATOM 0 HG12 VAL A 42 3.863 4.710 -0.983 1.00 0.00 H new ATOM 0 HG13 VAL A 42 3.469 3.337 -2.046 1.00 0.00 H new ATOM 0 HG21 VAL A 42 2.490 1.487 0.221 1.00 0.00 H new ATOM 0 HG22 VAL A 42 3.592 0.959 -1.073 1.00 0.00 H new ATOM 0 HG23 VAL A 42 4.063 0.764 0.632 1.00 0.00 H new ATOM 636 N GLN A 43 6.369 4.796 -1.463 1.00 0.00 N ATOM 637 CA GLN A 43 6.969 6.125 -1.450 1.00 0.00 C ATOM 638 C GLN A 43 5.898 7.205 -1.331 1.00 0.00 C ATOM 639 O GLN A 43 4.754 7.006 -1.742 1.00 0.00 O ATOM 640 CB GLN A 43 7.795 6.347 -2.719 1.00 0.00 C ATOM 641 CG GLN A 43 8.205 7.795 -2.932 1.00 0.00 C ATOM 642 CD GLN A 43 8.732 8.052 -4.330 1.00 0.00 C ATOM 643 OE1 GLN A 43 7.993 8.486 -5.214 1.00 0.00 O ATOM 644 NE2 GLN A 43 10.016 7.786 -4.537 1.00 0.00 N ATOM 0 H GLN A 43 6.012 4.502 -2.372 1.00 0.00 H new ATOM 0 HA GLN A 43 7.624 6.192 -0.582 1.00 0.00 H new ATOM 0 HB2 GLN A 43 8.691 5.727 -2.673 1.00 0.00 H new ATOM 0 HB3 GLN A 43 7.219 6.011 -3.581 1.00 0.00 H new ATOM 0 HG2 GLN A 43 7.348 8.442 -2.746 1.00 0.00 H new ATOM 0 HG3 GLN A 43 8.971 8.063 -2.204 1.00 0.00 H new ATOM 0 HE21 GLN A 43 10.592 7.427 -3.775 1.00 0.00 H new ATOM 0 HE22 GLN A 43 10.427 7.940 -5.458 1.00 0.00 H new ATOM 653 N PHE A 44 6.276 8.347 -0.767 1.00 0.00 N ATOM 654 CA PHE A 44 5.348 9.458 -0.593 1.00 0.00 C ATOM 655 C PHE A 44 5.767 10.655 -1.440 1.00 0.00 C ATOM 656 O PHE A 44 6.937 10.798 -1.794 1.00 0.00 O ATOM 657 CB PHE A 44 5.274 9.862 0.881 1.00 0.00 C ATOM 658 CG PHE A 44 4.913 8.727 1.796 1.00 0.00 C ATOM 659 CD1 PHE A 44 3.887 7.855 1.469 1.00 0.00 C ATOM 660 CD2 PHE A 44 5.600 8.532 2.984 1.00 0.00 C ATOM 661 CE1 PHE A 44 3.552 6.811 2.310 1.00 0.00 C ATOM 662 CE2 PHE A 44 5.270 7.489 3.829 1.00 0.00 C ATOM 663 CZ PHE A 44 4.246 6.627 3.491 1.00 0.00 C ATOM 0 H PHE A 44 7.219 8.527 -0.422 1.00 0.00 H new ATOM 0 HA PHE A 44 4.362 9.130 -0.923 1.00 0.00 H new ATOM 0 HB2 PHE A 44 6.237 10.272 1.186 1.00 0.00 H new ATOM 0 HB3 PHE A 44 4.538 10.658 0.995 1.00 0.00 H new ATOM 0 HD1 PHE A 44 3.343 7.993 0.546 1.00 0.00 H new ATOM 0 HD2 PHE A 44 6.403 9.203 3.253 1.00 0.00 H new ATOM 0 HE1 PHE A 44 2.749 6.140 2.045 1.00 0.00 H new ATOM 0 HE2 PHE A 44 5.812 7.349 4.752 1.00 0.00 H new ATOM 0 HZ PHE A 44 3.988 5.810 4.148 1.00 0.00 H new ATOM 673 N GLU A 45 4.803 11.513 -1.761 1.00 0.00 N ATOM 674 CA GLU A 45 5.073 12.697 -2.568 1.00 0.00 C ATOM 675 C GLU A 45 6.299 13.441 -2.049 1.00 0.00 C ATOM 676 O GLU A 45 6.923 14.215 -2.775 1.00 0.00 O ATOM 677 CB GLU A 45 3.859 13.629 -2.567 1.00 0.00 C ATOM 678 CG GLU A 45 2.554 12.929 -2.910 1.00 0.00 C ATOM 679 CD GLU A 45 1.532 13.868 -3.522 1.00 0.00 C ATOM 680 OE1 GLU A 45 1.893 14.605 -4.463 1.00 0.00 O ATOM 681 OE2 GLU A 45 0.372 13.865 -3.060 1.00 0.00 O ATOM 0 H GLU A 45 3.829 11.410 -1.475 1.00 0.00 H new ATOM 0 HA GLU A 45 5.272 12.372 -3.589 1.00 0.00 H new ATOM 0 HB2 GLU A 45 3.767 14.090 -1.584 1.00 0.00 H new ATOM 0 HB3 GLU A 45 4.029 14.434 -3.282 1.00 0.00 H new ATOM 0 HG2 GLU A 45 2.755 12.114 -3.605 1.00 0.00 H new ATOM 0 HG3 GLU A 45 2.137 12.483 -2.007 1.00 0.00 H new ATOM 688 N ASP A 46 6.639 13.202 -0.787 1.00 0.00 N ATOM 689 CA ASP A 46 7.791 13.849 -0.169 1.00 0.00 C ATOM 690 C ASP A 46 9.032 12.968 -0.278 1.00 0.00 C ATOM 691 O ASP A 46 9.777 12.806 0.689 1.00 0.00 O ATOM 692 CB ASP A 46 7.500 14.162 1.299 1.00 0.00 C ATOM 693 CG ASP A 46 6.360 15.147 1.466 1.00 0.00 C ATOM 694 OD1 ASP A 46 6.556 16.341 1.156 1.00 0.00 O ATOM 695 OD2 ASP A 46 5.270 14.725 1.906 1.00 0.00 O ATOM 0 H ASP A 46 6.133 12.565 -0.172 1.00 0.00 H new ATOM 0 HA ASP A 46 7.982 14.782 -0.700 1.00 0.00 H new ATOM 0 HB2 ASP A 46 7.257 13.238 1.823 1.00 0.00 H new ATOM 0 HB3 ASP A 46 8.398 14.567 1.766 1.00 0.00 H new ATOM 700 N ASP A 47 9.246 12.400 -1.460 1.00 0.00 N ATOM 701 CA ASP A 47 10.397 11.536 -1.695 1.00 0.00 C ATOM 702 C ASP A 47 10.690 10.676 -0.469 1.00 0.00 C ATOM 703 O ASP A 47 11.833 10.285 -0.233 1.00 0.00 O ATOM 704 CB ASP A 47 11.626 12.372 -2.053 1.00 0.00 C ATOM 705 CG ASP A 47 11.323 13.428 -3.099 1.00 0.00 C ATOM 706 OD1 ASP A 47 10.721 13.080 -4.136 1.00 0.00 O ATOM 707 OD2 ASP A 47 11.687 14.602 -2.879 1.00 0.00 O ATOM 0 H ASP A 47 8.638 12.522 -2.270 1.00 0.00 H new ATOM 0 HA ASP A 47 10.161 10.877 -2.531 1.00 0.00 H new ATOM 0 HB2 ASP A 47 12.008 12.855 -1.154 1.00 0.00 H new ATOM 0 HB3 ASP A 47 12.414 11.715 -2.422 1.00 0.00 H new ATOM 712 N SER A 48 9.651 10.388 0.308 1.00 0.00 N ATOM 713 CA SER A 48 9.799 9.579 1.512 1.00 0.00 C ATOM 714 C SER A 48 9.431 8.124 1.238 1.00 0.00 C ATOM 715 O SER A 48 8.256 7.785 1.103 1.00 0.00 O ATOM 716 CB SER A 48 8.921 10.135 2.635 1.00 0.00 C ATOM 717 OG SER A 48 9.324 11.445 2.996 1.00 0.00 O ATOM 0 H SER A 48 8.698 10.703 0.125 1.00 0.00 H new ATOM 0 HA SER A 48 10.843 9.619 1.821 1.00 0.00 H new ATOM 0 HB2 SER A 48 7.879 10.147 2.314 1.00 0.00 H new ATOM 0 HB3 SER A 48 8.979 9.480 3.505 1.00 0.00 H new ATOM 0 HG SER A 48 9.406 11.996 2.190 1.00 0.00 H new ATOM 723 N GLN A 49 10.446 7.269 1.156 1.00 0.00 N ATOM 724 CA GLN A 49 10.231 5.851 0.897 1.00 0.00 C ATOM 725 C GLN A 49 10.533 5.019 2.139 1.00 0.00 C ATOM 726 O GLN A 49 11.666 4.988 2.618 1.00 0.00 O ATOM 727 CB GLN A 49 11.106 5.385 -0.268 1.00 0.00 C ATOM 728 CG GLN A 49 11.347 6.460 -1.316 1.00 0.00 C ATOM 729 CD GLN A 49 12.531 6.149 -2.209 1.00 0.00 C ATOM 730 OE1 GLN A 49 13.034 5.025 -2.224 1.00 0.00 O ATOM 731 NE2 GLN A 49 12.984 7.146 -2.961 1.00 0.00 N ATOM 0 H GLN A 49 11.425 7.534 1.265 1.00 0.00 H new ATOM 0 HA GLN A 49 9.183 5.711 0.634 1.00 0.00 H new ATOM 0 HB2 GLN A 49 12.066 5.048 0.122 1.00 0.00 H new ATOM 0 HB3 GLN A 49 10.635 4.525 -0.744 1.00 0.00 H new ATOM 0 HG2 GLN A 49 10.453 6.571 -1.930 1.00 0.00 H new ATOM 0 HG3 GLN A 49 11.513 7.416 -0.819 1.00 0.00 H new ATOM 0 HE21 GLN A 49 12.537 8.062 -2.917 1.00 0.00 H new ATOM 0 HE22 GLN A 49 13.779 6.996 -3.582 1.00 0.00 H new ATOM 740 N PHE A 50 9.511 4.344 2.656 1.00 0.00 N ATOM 741 CA PHE A 50 9.666 3.513 3.843 1.00 0.00 C ATOM 742 C PHE A 50 8.917 2.193 3.685 1.00 0.00 C ATOM 743 O PHE A 50 8.263 1.955 2.669 1.00 0.00 O ATOM 744 CB PHE A 50 9.158 4.254 5.082 1.00 0.00 C ATOM 745 CG PHE A 50 9.819 3.814 6.357 1.00 0.00 C ATOM 746 CD1 PHE A 50 11.138 4.147 6.620 1.00 0.00 C ATOM 747 CD2 PHE A 50 9.120 3.068 7.292 1.00 0.00 C ATOM 748 CE1 PHE A 50 11.748 3.742 7.793 1.00 0.00 C ATOM 749 CE2 PHE A 50 9.725 2.661 8.467 1.00 0.00 C ATOM 750 CZ PHE A 50 11.040 2.999 8.718 1.00 0.00 C ATOM 0 H PHE A 50 8.567 4.357 2.271 1.00 0.00 H new ATOM 0 HA PHE A 50 10.727 3.297 3.967 1.00 0.00 H new ATOM 0 HB2 PHE A 50 9.321 5.323 4.948 1.00 0.00 H new ATOM 0 HB3 PHE A 50 8.082 4.104 5.169 1.00 0.00 H new ATOM 0 HD1 PHE A 50 11.696 4.729 5.901 1.00 0.00 H new ATOM 0 HD2 PHE A 50 8.091 2.801 7.101 1.00 0.00 H new ATOM 0 HE1 PHE A 50 12.777 4.006 7.986 1.00 0.00 H new ATOM 0 HE2 PHE A 50 9.169 2.079 9.188 1.00 0.00 H new ATOM 0 HZ PHE A 50 11.514 2.683 9.636 1.00 0.00 H new ATOM 760 N LEU A 51 9.019 1.337 4.695 1.00 0.00 N ATOM 761 CA LEU A 51 8.352 0.039 4.669 1.00 0.00 C ATOM 762 C LEU A 51 6.970 0.124 5.310 1.00 0.00 C ATOM 763 O LEU A 51 6.846 0.321 6.518 1.00 0.00 O ATOM 764 CB LEU A 51 9.200 -1.007 5.396 1.00 0.00 C ATOM 765 CG LEU A 51 10.207 -1.769 4.535 1.00 0.00 C ATOM 766 CD1 LEU A 51 11.046 -2.702 5.395 1.00 0.00 C ATOM 767 CD2 LEU A 51 9.492 -2.548 3.441 1.00 0.00 C ATOM 0 H LEU A 51 9.557 1.518 5.543 1.00 0.00 H new ATOM 0 HA LEU A 51 8.232 -0.259 3.628 1.00 0.00 H new ATOM 0 HB2 LEU A 51 9.742 -0.511 6.201 1.00 0.00 H new ATOM 0 HB3 LEU A 51 8.530 -1.730 5.861 1.00 0.00 H new ATOM 0 HG LEU A 51 10.873 -1.046 4.063 1.00 0.00 H new ATOM 0 HD11 LEU A 51 11.757 -3.236 4.765 1.00 0.00 H new ATOM 0 HD12 LEU A 51 11.587 -2.121 6.141 1.00 0.00 H new ATOM 0 HD13 LEU A 51 10.395 -3.419 5.896 1.00 0.00 H new ATOM 0 HD21 LEU A 51 10.225 -3.084 2.838 1.00 0.00 H new ATOM 0 HD22 LEU A 51 8.803 -3.261 3.893 1.00 0.00 H new ATOM 0 HD23 LEU A 51 8.936 -1.858 2.807 1.00 0.00 H new ATOM 779 N VAL A 52 5.934 -0.027 4.491 1.00 0.00 N ATOM 780 CA VAL A 52 4.561 0.029 4.978 1.00 0.00 C ATOM 781 C VAL A 52 3.909 -1.349 4.943 1.00 0.00 C ATOM 782 O VAL A 52 3.810 -1.975 3.887 1.00 0.00 O ATOM 783 CB VAL A 52 3.710 1.008 4.147 1.00 0.00 C ATOM 784 CG1 VAL A 52 2.421 1.350 4.878 1.00 0.00 C ATOM 785 CG2 VAL A 52 4.504 2.267 3.831 1.00 0.00 C ATOM 0 H VAL A 52 6.020 -0.189 3.488 1.00 0.00 H new ATOM 0 HA VAL A 52 4.605 0.381 6.009 1.00 0.00 H new ATOM 0 HB VAL A 52 3.447 0.525 3.206 1.00 0.00 H new ATOM 0 HG11 VAL A 52 1.834 2.043 4.275 1.00 0.00 H new ATOM 0 HG12 VAL A 52 1.846 0.439 5.048 1.00 0.00 H new ATOM 0 HG13 VAL A 52 2.658 1.814 5.836 1.00 0.00 H new ATOM 0 HG21 VAL A 52 3.888 2.948 3.243 1.00 0.00 H new ATOM 0 HG22 VAL A 52 4.798 2.754 4.760 1.00 0.00 H new ATOM 0 HG23 VAL A 52 5.395 2.002 3.262 1.00 0.00 H new ATOM 795 N LEU A 53 3.464 -1.816 6.104 1.00 0.00 N ATOM 796 CA LEU A 53 2.820 -3.120 6.208 1.00 0.00 C ATOM 797 C LEU A 53 1.733 -3.277 5.149 1.00 0.00 C ATOM 798 O LEU A 53 1.345 -2.308 4.496 1.00 0.00 O ATOM 799 CB LEU A 53 2.219 -3.305 7.603 1.00 0.00 C ATOM 800 CG LEU A 53 3.209 -3.287 8.768 1.00 0.00 C ATOM 801 CD1 LEU A 53 2.470 -3.216 10.095 1.00 0.00 C ATOM 802 CD2 LEU A 53 4.109 -4.513 8.722 1.00 0.00 C ATOM 0 H LEU A 53 3.537 -1.311 6.987 1.00 0.00 H new ATOM 0 HA LEU A 53 3.578 -3.886 6.041 1.00 0.00 H new ATOM 0 HB2 LEU A 53 1.482 -2.519 7.766 1.00 0.00 H new ATOM 0 HB3 LEU A 53 1.683 -4.254 7.623 1.00 0.00 H new ATOM 0 HG LEU A 53 3.834 -2.399 8.675 1.00 0.00 H new ATOM 0 HD11 LEU A 53 3.191 -3.204 10.913 1.00 0.00 H new ATOM 0 HD12 LEU A 53 1.868 -2.308 10.128 1.00 0.00 H new ATOM 0 HD13 LEU A 53 1.820 -4.085 10.197 1.00 0.00 H new ATOM 0 HD21 LEU A 53 4.807 -4.483 9.559 1.00 0.00 H new ATOM 0 HD22 LEU A 53 3.500 -5.414 8.789 1.00 0.00 H new ATOM 0 HD23 LEU A 53 4.666 -4.521 7.785 1.00 0.00 H new ATOM 814 N TRP A 54 1.246 -4.501 4.986 1.00 0.00 N ATOM 815 CA TRP A 54 0.202 -4.784 4.007 1.00 0.00 C ATOM 816 C TRP A 54 -1.133 -4.195 4.450 1.00 0.00 C ATOM 817 O TRP A 54 -1.864 -3.616 3.647 1.00 0.00 O ATOM 818 CB TRP A 54 0.064 -6.293 3.799 1.00 0.00 C ATOM 819 CG TRP A 54 1.118 -6.868 2.902 1.00 0.00 C ATOM 820 CD1 TRP A 54 2.250 -6.244 2.463 1.00 0.00 C ATOM 821 CD2 TRP A 54 1.136 -8.182 2.333 1.00 0.00 C ATOM 822 NE1 TRP A 54 2.971 -7.090 1.655 1.00 0.00 N ATOM 823 CE2 TRP A 54 2.309 -8.285 1.561 1.00 0.00 C ATOM 824 CE3 TRP A 54 0.277 -9.282 2.403 1.00 0.00 C ATOM 825 CZ2 TRP A 54 2.641 -9.444 0.864 1.00 0.00 C ATOM 826 CZ3 TRP A 54 0.608 -10.431 1.711 1.00 0.00 C ATOM 827 CH2 TRP A 54 1.782 -10.505 0.950 1.00 0.00 C ATOM 0 H TRP A 54 1.557 -5.314 5.518 1.00 0.00 H new ATOM 0 HA TRP A 54 0.488 -4.319 3.063 1.00 0.00 H new ATOM 0 HB2 TRP A 54 0.110 -6.792 4.767 1.00 0.00 H new ATOM 0 HB3 TRP A 54 -0.918 -6.506 3.377 1.00 0.00 H new ATOM 0 HD1 TRP A 54 2.537 -5.233 2.714 1.00 0.00 H new ATOM 0 HE1 TRP A 54 3.855 -6.865 1.199 1.00 0.00 H new ATOM 0 HE3 TRP A 54 -0.630 -9.235 2.988 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 3.545 -9.503 0.276 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 -0.049 -11.287 1.757 1.00 0.00 H new ATOM 0 HH2 TRP A 54 2.013 -11.418 0.421 1.00 0.00 H new ATOM 838 N LYS A 55 -1.446 -4.348 5.732 1.00 0.00 N ATOM 839 CA LYS A 55 -2.692 -3.830 6.283 1.00 0.00 C ATOM 840 C LYS A 55 -2.716 -2.305 6.236 1.00 0.00 C ATOM 841 O LYS A 55 -3.646 -1.706 5.697 1.00 0.00 O ATOM 842 CB LYS A 55 -2.875 -4.309 7.724 1.00 0.00 C ATOM 843 CG LYS A 55 -1.797 -3.813 8.672 1.00 0.00 C ATOM 844 CD LYS A 55 -1.820 -4.570 9.989 1.00 0.00 C ATOM 845 CE LYS A 55 -0.564 -4.306 10.806 1.00 0.00 C ATOM 846 NZ LYS A 55 -0.814 -4.447 12.267 1.00 0.00 N ATOM 0 H LYS A 55 -0.853 -4.827 6.410 1.00 0.00 H new ATOM 0 HA LYS A 55 -3.513 -4.208 5.674 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -3.847 -3.977 8.088 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -2.885 -5.399 7.737 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -0.819 -3.926 8.204 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -1.939 -2.749 8.861 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -2.698 -4.275 10.564 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -1.911 -5.639 9.794 1.00 0.00 H new ATOM 0 HE2 LYS A 55 0.219 -5.001 10.503 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -0.198 -3.301 10.595 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 0.066 -4.259 12.789 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -1.543 -3.767 12.562 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -1.139 -5.413 12.472 1.00 0.00 H new ATOM 860 N ASP A 56 -1.687 -1.685 6.802 1.00 0.00 N ATOM 861 CA ASP A 56 -1.589 -0.230 6.823 1.00 0.00 C ATOM 862 C ASP A 56 -1.920 0.357 5.454 1.00 0.00 C ATOM 863 O ASP A 56 -2.340 1.509 5.347 1.00 0.00 O ATOM 864 CB ASP A 56 -0.186 0.202 7.251 1.00 0.00 C ATOM 865 CG ASP A 56 0.135 -0.203 8.676 1.00 0.00 C ATOM 866 OD1 ASP A 56 0.031 -1.407 8.989 1.00 0.00 O ATOM 867 OD2 ASP A 56 0.491 0.685 9.479 1.00 0.00 O ATOM 0 H ASP A 56 -0.909 -2.167 7.252 1.00 0.00 H new ATOM 0 HA ASP A 56 -2.313 0.148 7.545 1.00 0.00 H new ATOM 0 HB2 ASP A 56 0.548 -0.239 6.577 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -0.097 1.284 7.155 1.00 0.00 H new ATOM 872 N ILE A 57 -1.725 -0.443 4.411 1.00 0.00 N ATOM 873 CA ILE A 57 -2.003 -0.003 3.049 1.00 0.00 C ATOM 874 C ILE A 57 -3.476 -0.191 2.700 1.00 0.00 C ATOM 875 O ILE A 57 -4.112 -1.147 3.142 1.00 0.00 O ATOM 876 CB ILE A 57 -1.143 -0.767 2.025 1.00 0.00 C ATOM 877 CG1 ILE A 57 0.342 -0.486 2.262 1.00 0.00 C ATOM 878 CG2 ILE A 57 -1.541 -0.382 0.608 1.00 0.00 C ATOM 879 CD1 ILE A 57 1.248 -1.614 1.823 1.00 0.00 C ATOM 0 H ILE A 57 -1.376 -1.399 4.483 1.00 0.00 H new ATOM 0 HA ILE A 57 -1.754 1.057 3.002 1.00 0.00 H new ATOM 0 HB ILE A 57 -1.316 -1.836 2.153 1.00 0.00 H new ATOM 0 HG12 ILE A 57 0.621 0.422 1.728 1.00 0.00 H new ATOM 0 HG13 ILE A 57 0.502 -0.294 3.323 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -0.925 -0.930 -0.105 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -2.590 -0.629 0.445 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -1.394 0.689 0.467 1.00 0.00 H new ATOM 0 HD11 ILE A 57 2.286 -1.345 2.021 1.00 0.00 H new ATOM 0 HD12 ILE A 57 0.996 -2.519 2.375 1.00 0.00 H new ATOM 0 HD13 ILE A 57 1.117 -1.792 0.756 1.00 0.00 H new ATOM 891 N SER A 58 -4.011 0.729 1.904 1.00 0.00 N ATOM 892 CA SER A 58 -5.410 0.667 1.496 1.00 0.00 C ATOM 893 C SER A 58 -5.532 0.642 -0.024 1.00 0.00 C ATOM 894 O SER A 58 -4.768 1.283 -0.745 1.00 0.00 O ATOM 895 CB SER A 58 -6.181 1.861 2.062 1.00 0.00 C ATOM 896 OG SER A 58 -7.538 1.527 2.295 1.00 0.00 O ATOM 0 H SER A 58 -3.497 1.526 1.529 1.00 0.00 H new ATOM 0 HA SER A 58 -5.838 -0.254 1.892 1.00 0.00 H new ATOM 0 HB2 SER A 58 -5.719 2.188 2.993 1.00 0.00 H new ATOM 0 HB3 SER A 58 -6.123 2.698 1.366 1.00 0.00 H new ATOM 0 HG SER A 58 -8.009 2.306 2.658 1.00 0.00 H new ATOM 902 N PRO A 59 -6.518 -0.118 -0.525 1.00 0.00 N ATOM 903 CA PRO A 59 -6.765 -0.246 -1.964 1.00 0.00 C ATOM 904 C PRO A 59 -7.313 1.040 -2.575 1.00 0.00 C ATOM 905 O PRO A 59 -8.253 1.636 -2.050 1.00 0.00 O ATOM 906 CB PRO A 59 -7.808 -1.364 -2.047 1.00 0.00 C ATOM 907 CG PRO A 59 -8.503 -1.331 -0.730 1.00 0.00 C ATOM 908 CD PRO A 59 -7.467 -0.910 0.275 1.00 0.00 C ATOM 0 HA PRO A 59 -5.850 -0.456 -2.517 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -8.506 -1.195 -2.867 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -7.338 -2.332 -2.223 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -9.338 -0.630 -0.747 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -8.913 -2.310 -0.481 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -7.905 -0.320 1.080 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -6.983 -1.770 0.737 1.00 0.00 H new