USER MOD reduce.3.24.130724 H: found=0, std=0, add=353, rem=0, adj=9 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= -0.0532 K(o=0.037,f=-1.1) USER MOD Set 1.2: A 49 GLN : amide:sc= 0.09 K(o=0.037,f=-0.97) USER MOD Single : A 14 GLN : amide:sc= 0.00108 K(o=0.0011,f=-2.2) 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+ 163:sc= -1.56! (180deg=-2.05!) USER MOD Single : A 32 LYS NZ :NH3+ -158:sc= -0.0567 (180deg=-0.309) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 40 CYS SG : rot 55:sc= -4.33! USER MOD Single : A 48 SER OG : rot 44:sc= 1.16 USER MOD Single : A 55 LYS NZ :NH3+ 179:sc= -0.27 (180deg=-0.27) USER MOD Single : A 58 SER OG : rot 140:sc= -0.873 USER MOD ----------------------------------------------------------------- ATOM 104 N LEU A 10 -1.420 -5.248 -4.256 1.00 0.00 N ATOM 105 CA LEU A 10 -0.223 -4.663 -3.663 1.00 0.00 C ATOM 106 C LEU A 10 1.025 -5.073 -4.438 1.00 0.00 C ATOM 107 O LEU A 10 2.054 -5.403 -3.848 1.00 0.00 O ATOM 108 CB LEU A 10 -0.093 -5.090 -2.200 1.00 0.00 C ATOM 109 CG LEU A 10 -0.791 -4.196 -1.175 1.00 0.00 C ATOM 110 CD1 LEU A 10 -2.298 -4.225 -1.381 1.00 0.00 C ATOM 111 CD2 LEU A 10 -0.436 -4.629 0.240 1.00 0.00 C ATOM 0 HA LEU A 10 -0.317 -3.578 -3.711 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.490 -6.100 -2.101 1.00 0.00 H new ATOM 0 HB3 LEU A 10 0.967 -5.137 -1.949 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.445 -3.172 -1.318 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.779 -3.583 -0.643 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.535 -3.867 -2.383 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.661 -5.246 -1.265 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.942 -3.982 0.956 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.754 -5.660 0.395 1.00 0.00 H new ATOM 0 HD23 LEU A 10 0.642 -4.556 0.383 1.00 0.00 H new ATOM 123 N TRP A 11 0.927 -5.049 -5.762 1.00 0.00 N ATOM 124 CA TRP A 11 2.050 -5.417 -6.618 1.00 0.00 C ATOM 125 C TRP A 11 2.889 -4.194 -6.971 1.00 0.00 C ATOM 126 O TRP A 11 2.398 -3.066 -6.950 1.00 0.00 O ATOM 127 CB TRP A 11 1.544 -6.089 -7.896 1.00 0.00 C ATOM 128 CG TRP A 11 0.711 -5.185 -8.753 1.00 0.00 C ATOM 129 CD1 TRP A 11 1.092 -3.991 -9.296 1.00 0.00 C ATOM 130 CD2 TRP A 11 -0.643 -5.402 -9.164 1.00 0.00 C ATOM 131 NE1 TRP A 11 0.055 -3.452 -10.020 1.00 0.00 N ATOM 132 CE2 TRP A 11 -1.020 -4.299 -9.955 1.00 0.00 C ATOM 133 CE3 TRP A 11 -1.573 -6.420 -8.942 1.00 0.00 C ATOM 134 CZ2 TRP A 11 -2.286 -4.188 -10.522 1.00 0.00 C ATOM 135 CZ3 TRP A 11 -2.830 -6.309 -9.506 1.00 0.00 C ATOM 136 CH2 TRP A 11 -3.177 -5.200 -10.289 1.00 0.00 C ATOM 0 H TRP A 11 0.083 -4.779 -6.266 1.00 0.00 H new ATOM 0 HA TRP A 11 2.678 -6.119 -6.070 1.00 0.00 H new ATOM 0 HB2 TRP A 11 2.398 -6.442 -8.475 1.00 0.00 H new ATOM 0 HB3 TRP A 11 0.956 -6.967 -7.628 1.00 0.00 H new ATOM 0 HD1 TRP A 11 2.064 -3.537 -9.175 1.00 0.00 H new ATOM 0 HE1 TRP A 11 0.082 -2.565 -10.524 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -1.315 -7.279 -8.340 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -2.556 -3.333 -11.125 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -3.557 -7.090 -9.340 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -4.167 -5.143 -10.717 1.00 0.00 H new ATOM 147 N GLU A 12 4.158 -4.426 -7.294 1.00 0.00 N ATOM 148 CA GLU A 12 5.065 -3.341 -7.650 1.00 0.00 C ATOM 149 C GLU A 12 4.487 -2.498 -8.783 1.00 0.00 C ATOM 150 O GLU A 12 4.146 -3.016 -9.845 1.00 0.00 O ATOM 151 CB GLU A 12 6.429 -3.901 -8.061 1.00 0.00 C ATOM 152 CG GLU A 12 7.341 -4.206 -6.885 1.00 0.00 C ATOM 153 CD GLU A 12 8.749 -4.566 -7.317 1.00 0.00 C ATOM 154 OE1 GLU A 12 8.898 -5.222 -8.369 1.00 0.00 O ATOM 155 OE2 GLU A 12 9.702 -4.190 -6.603 1.00 0.00 O ATOM 0 H GLU A 12 4.580 -5.354 -7.316 1.00 0.00 H new ATOM 0 HA GLU A 12 5.190 -2.704 -6.774 1.00 0.00 H new ATOM 0 HB2 GLU A 12 6.279 -4.813 -8.639 1.00 0.00 H new ATOM 0 HB3 GLU A 12 6.924 -3.185 -8.717 1.00 0.00 H new ATOM 0 HG2 GLU A 12 7.378 -3.340 -6.224 1.00 0.00 H new ATOM 0 HG3 GLU A 12 6.920 -5.029 -6.308 1.00 0.00 H new ATOM 162 N GLY A 13 4.379 -1.194 -8.546 1.00 0.00 N ATOM 163 CA GLY A 13 3.841 -0.299 -9.554 1.00 0.00 C ATOM 164 C GLY A 13 2.329 -0.199 -9.494 1.00 0.00 C ATOM 165 O GLY A 13 1.657 -0.244 -10.523 1.00 0.00 O ATOM 0 H GLY A 13 4.654 -0.742 -7.674 1.00 0.00 H new ATOM 0 HA2 GLY A 13 4.273 0.693 -9.422 1.00 0.00 H new ATOM 0 HA3 GLY A 13 4.140 -0.648 -10.542 1.00 0.00 H new ATOM 169 N GLN A 14 1.795 -0.064 -8.284 1.00 0.00 N ATOM 170 CA GLN A 14 0.353 0.041 -8.094 1.00 0.00 C ATOM 171 C GLN A 14 0.008 1.212 -7.179 1.00 0.00 C ATOM 172 O GLN A 14 0.561 1.343 -6.087 1.00 0.00 O ATOM 173 CB GLN A 14 -0.201 -1.259 -7.508 1.00 0.00 C ATOM 174 CG GLN A 14 -1.572 -1.104 -6.872 1.00 0.00 C ATOM 175 CD GLN A 14 -2.253 -2.435 -6.619 1.00 0.00 C ATOM 176 OE1 GLN A 14 -1.717 -3.493 -6.953 1.00 0.00 O ATOM 177 NE2 GLN A 14 -3.440 -2.391 -6.027 1.00 0.00 N ATOM 0 H GLN A 14 2.339 -0.025 -7.422 1.00 0.00 H new ATOM 0 HA GLN A 14 -0.104 0.217 -9.068 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -0.259 -2.008 -8.298 1.00 0.00 H new ATOM 0 HB3 GLN A 14 0.496 -1.637 -6.760 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.472 -0.567 -5.929 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -2.202 -0.495 -7.520 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -3.847 -1.493 -5.767 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -3.945 -3.255 -5.832 1.00 0.00 H new ATOM 186 N ASP A 15 -0.908 2.060 -7.633 1.00 0.00 N ATOM 187 CA ASP A 15 -1.328 3.220 -6.856 1.00 0.00 C ATOM 188 C ASP A 15 -2.154 2.794 -5.646 1.00 0.00 C ATOM 189 O ASP A 15 -3.299 2.363 -5.784 1.00 0.00 O ATOM 190 CB ASP A 15 -2.137 4.180 -7.729 1.00 0.00 C ATOM 191 CG ASP A 15 -3.067 3.454 -8.680 1.00 0.00 C ATOM 192 OD1 ASP A 15 -2.626 3.114 -9.798 1.00 0.00 O ATOM 193 OD2 ASP A 15 -4.237 3.225 -8.307 1.00 0.00 O ATOM 0 H ASP A 15 -1.374 1.966 -8.535 1.00 0.00 H new ATOM 0 HA ASP A 15 -0.433 3.731 -6.501 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -2.721 4.843 -7.090 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -1.455 4.808 -8.302 1.00 0.00 H new ATOM 198 N VAL A 16 -1.566 2.916 -4.461 1.00 0.00 N ATOM 199 CA VAL A 16 -2.247 2.543 -3.227 1.00 0.00 C ATOM 200 C VAL A 16 -2.306 3.717 -2.256 1.00 0.00 C ATOM 201 O VAL A 16 -1.628 4.728 -2.444 1.00 0.00 O ATOM 202 CB VAL A 16 -1.551 1.355 -2.537 1.00 0.00 C ATOM 203 CG1 VAL A 16 -1.443 0.173 -3.489 1.00 0.00 C ATOM 204 CG2 VAL A 16 -0.178 1.766 -2.028 1.00 0.00 C ATOM 0 H VAL A 16 -0.619 3.271 -4.329 1.00 0.00 H new ATOM 0 HA VAL A 16 -3.260 2.250 -3.502 1.00 0.00 H new ATOM 0 HB VAL A 16 -2.154 1.049 -1.682 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -0.949 -0.657 -2.984 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -2.441 -0.135 -3.801 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -0.862 0.463 -4.365 1.00 0.00 H new ATOM 0 HG21 VAL A 16 0.300 0.915 -1.543 1.00 0.00 H new ATOM 0 HG22 VAL A 16 0.436 2.099 -2.865 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -0.285 2.580 -1.310 1.00 0.00 H new ATOM 214 N LEU A 17 -3.120 3.576 -1.215 1.00 0.00 N ATOM 215 CA LEU A 17 -3.268 4.625 -0.212 1.00 0.00 C ATOM 216 C LEU A 17 -2.705 4.176 1.132 1.00 0.00 C ATOM 217 O LEU A 17 -3.253 3.284 1.779 1.00 0.00 O ATOM 218 CB LEU A 17 -4.741 5.008 -0.059 1.00 0.00 C ATOM 219 CG LEU A 17 -5.486 5.342 -1.352 1.00 0.00 C ATOM 220 CD1 LEU A 17 -6.959 5.591 -1.070 1.00 0.00 C ATOM 221 CD2 LEU A 17 -4.859 6.550 -2.032 1.00 0.00 C ATOM 0 H LEU A 17 -3.687 2.746 -1.044 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.706 5.496 -0.548 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.260 4.186 0.434 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -4.804 5.869 0.606 1.00 0.00 H new ATOM 0 HG LEU A 17 -5.406 4.489 -2.026 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -7.473 5.827 -2.002 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -7.401 4.698 -0.628 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -7.061 6.427 -0.378 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -5.402 6.773 -2.950 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -4.908 7.410 -1.364 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -3.817 6.334 -2.270 1.00 0.00 H new ATOM 233 N ALA A 18 -1.608 4.801 1.547 1.00 0.00 N ATOM 234 CA ALA A 18 -0.973 4.469 2.817 1.00 0.00 C ATOM 235 C ALA A 18 -1.432 5.413 3.923 1.00 0.00 C ATOM 236 O ALA A 18 -1.273 6.629 3.820 1.00 0.00 O ATOM 237 CB ALA A 18 0.541 4.512 2.677 1.00 0.00 C ATOM 0 H ALA A 18 -1.140 5.540 1.022 1.00 0.00 H new ATOM 0 HA ALA A 18 -1.272 3.458 3.092 1.00 0.00 H new ATOM 0 HB1 ALA A 18 1.002 4.262 3.633 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.857 3.792 1.922 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.850 5.513 2.376 1.00 0.00 H new ATOM 343 N LEU A 25 -5.951 8.514 4.979 1.00 0.00 N ATOM 344 CA LEU A 25 -5.231 7.783 3.943 1.00 0.00 C ATOM 345 C LEU A 25 -4.419 8.734 3.069 1.00 0.00 C ATOM 346 O LEU A 25 -4.904 9.793 2.671 1.00 0.00 O ATOM 347 CB LEU A 25 -6.210 6.987 3.078 1.00 0.00 C ATOM 348 CG LEU A 25 -6.854 5.769 3.741 1.00 0.00 C ATOM 349 CD1 LEU A 25 -7.925 5.175 2.840 1.00 0.00 C ATOM 350 CD2 LEU A 25 -5.799 4.725 4.078 1.00 0.00 C ATOM 0 HA LEU A 25 -4.544 7.092 4.432 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -7.003 7.659 2.750 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.685 6.653 2.183 1.00 0.00 H new ATOM 0 HG LEU A 25 -7.327 6.092 4.669 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -8.372 4.309 3.328 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -8.695 5.922 2.649 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -7.476 4.867 1.896 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -6.275 3.865 4.549 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -5.297 4.406 3.164 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -5.067 5.155 4.762 1.00 0.00 H new ATOM 362 N TYR A 26 -3.183 8.347 2.773 1.00 0.00 N ATOM 363 CA TYR A 26 -2.304 9.166 1.947 1.00 0.00 C ATOM 364 C TYR A 26 -1.949 8.445 0.650 1.00 0.00 C ATOM 365 O TYR A 26 -1.964 7.215 0.585 1.00 0.00 O ATOM 366 CB TYR A 26 -1.028 9.516 2.714 1.00 0.00 C ATOM 367 CG TYR A 26 -1.247 10.513 3.829 1.00 0.00 C ATOM 368 CD1 TYR A 26 -2.252 10.324 4.770 1.00 0.00 C ATOM 369 CD2 TYR A 26 -0.447 11.644 3.943 1.00 0.00 C ATOM 370 CE1 TYR A 26 -2.456 11.233 5.790 1.00 0.00 C ATOM 371 CE2 TYR A 26 -0.643 12.557 4.961 1.00 0.00 C ATOM 372 CZ TYR A 26 -1.649 12.348 5.882 1.00 0.00 C ATOM 373 OH TYR A 26 -1.847 13.255 6.897 1.00 0.00 O ATOM 0 H TYR A 26 -2.768 7.472 3.093 1.00 0.00 H new ATOM 0 HA TYR A 26 -2.834 10.085 1.698 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -0.603 8.603 3.132 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -0.294 9.919 2.017 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -2.885 9.451 4.703 1.00 0.00 H new ATOM 0 HD2 TYR A 26 0.341 11.812 3.224 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -3.243 11.072 6.512 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -0.012 13.430 5.036 1.00 0.00 H new ATOM 0 HH TYR A 26 -1.194 13.981 6.819 1.00 0.00 H new ATOM 383 N LEU A 27 -1.630 9.219 -0.381 1.00 0.00 N ATOM 384 CA LEU A 27 -1.270 8.656 -1.678 1.00 0.00 C ATOM 385 C LEU A 27 0.126 8.042 -1.637 1.00 0.00 C ATOM 386 O LEU A 27 1.102 8.715 -1.308 1.00 0.00 O ATOM 387 CB LEU A 27 -1.332 9.736 -2.760 1.00 0.00 C ATOM 388 CG LEU A 27 -1.676 9.254 -4.170 1.00 0.00 C ATOM 389 CD1 LEU A 27 -1.970 10.436 -5.081 1.00 0.00 C ATOM 390 CD2 LEU A 27 -0.544 8.410 -4.736 1.00 0.00 C ATOM 0 H LEU A 27 -1.613 10.238 -0.344 1.00 0.00 H new ATOM 0 HA LEU A 27 -1.986 7.870 -1.916 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.071 10.479 -2.461 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -0.367 10.242 -2.796 1.00 0.00 H new ATOM 0 HG LEU A 27 -2.571 8.634 -4.113 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -2.213 10.074 -6.080 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -2.814 11.000 -4.684 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -1.094 11.083 -5.132 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.806 8.076 -5.740 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.368 9.006 -4.779 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -0.381 7.543 -4.096 1.00 0.00 H new ATOM 402 N GLY A 28 0.213 6.759 -1.974 1.00 0.00 N ATOM 403 CA GLY A 28 1.493 6.076 -1.971 1.00 0.00 C ATOM 404 C GLY A 28 1.644 5.122 -3.140 1.00 0.00 C ATOM 405 O GLY A 28 0.674 4.501 -3.575 1.00 0.00 O ATOM 0 H GLY A 28 -0.581 6.180 -2.249 1.00 0.00 H new ATOM 0 HA2 GLY A 28 2.295 6.814 -2.002 1.00 0.00 H new ATOM 0 HA3 GLY A 28 1.604 5.523 -1.038 1.00 0.00 H new ATOM 409 N THR A 29 2.866 5.005 -3.652 1.00 0.00 N ATOM 410 CA THR A 29 3.141 4.124 -4.779 1.00 0.00 C ATOM 411 C THR A 29 3.912 2.886 -4.334 1.00 0.00 C ATOM 412 O THR A 29 4.943 2.992 -3.668 1.00 0.00 O ATOM 413 CB THR A 29 3.944 4.848 -5.876 1.00 0.00 C ATOM 414 OG1 THR A 29 3.163 5.912 -6.433 1.00 0.00 O ATOM 415 CG2 THR A 29 4.350 3.880 -6.978 1.00 0.00 C ATOM 0 H THR A 29 3.681 5.510 -3.303 1.00 0.00 H new ATOM 0 HA THR A 29 2.176 3.821 -5.186 1.00 0.00 H new ATOM 0 HB THR A 29 4.847 5.258 -5.424 1.00 0.00 H new ATOM 0 HG1 THR A 29 3.681 6.369 -7.128 1.00 0.00 H new ATOM 0 HG21 THR A 29 4.916 4.414 -7.741 1.00 0.00 H new ATOM 0 HG22 THR A 29 4.968 3.087 -6.556 1.00 0.00 H new ATOM 0 HG23 THR A 29 3.457 3.444 -7.427 1.00 0.00 H new ATOM 423 N ILE A 30 3.407 1.715 -4.705 1.00 0.00 N ATOM 424 CA ILE A 30 4.051 0.458 -4.345 1.00 0.00 C ATOM 425 C ILE A 30 5.442 0.355 -4.962 1.00 0.00 C ATOM 426 O ILE A 30 5.586 0.084 -6.155 1.00 0.00 O ATOM 427 CB ILE A 30 3.212 -0.753 -4.794 1.00 0.00 C ATOM 428 CG1 ILE A 30 1.824 -0.707 -4.151 1.00 0.00 C ATOM 429 CG2 ILE A 30 3.923 -2.051 -4.440 1.00 0.00 C ATOM 430 CD1 ILE A 30 1.845 -0.919 -2.653 1.00 0.00 C ATOM 0 H ILE A 30 2.554 1.610 -5.255 1.00 0.00 H new ATOM 0 HA ILE A 30 4.137 0.448 -3.258 1.00 0.00 H new ATOM 0 HB ILE A 30 3.092 -0.711 -5.877 1.00 0.00 H new ATOM 0 HG12 ILE A 30 1.364 0.257 -4.367 1.00 0.00 H new ATOM 0 HG13 ILE A 30 1.195 -1.470 -4.609 1.00 0.00 H new ATOM 0 HG21 ILE A 30 3.317 -2.898 -4.764 1.00 0.00 H new ATOM 0 HG22 ILE A 30 4.890 -2.084 -4.941 1.00 0.00 H new ATOM 0 HG23 ILE A 30 4.071 -2.102 -3.361 1.00 0.00 H new ATOM 0 HD11 ILE A 30 0.827 -0.874 -2.265 1.00 0.00 H new ATOM 0 HD12 ILE A 30 2.275 -1.895 -2.430 1.00 0.00 H new ATOM 0 HD13 ILE A 30 2.447 -0.141 -2.184 1.00 0.00 H new ATOM 442 N LYS A 31 6.464 0.573 -4.142 1.00 0.00 N ATOM 443 CA LYS A 31 7.845 0.502 -4.605 1.00 0.00 C ATOM 444 C LYS A 31 8.394 -0.914 -4.467 1.00 0.00 C ATOM 445 O LYS A 31 9.054 -1.427 -5.371 1.00 0.00 O ATOM 446 CB LYS A 31 8.720 1.479 -3.816 1.00 0.00 C ATOM 447 CG LYS A 31 8.060 2.825 -3.571 1.00 0.00 C ATOM 448 CD LYS A 31 7.803 3.565 -4.873 1.00 0.00 C ATOM 449 CE LYS A 31 8.989 4.432 -5.265 1.00 0.00 C ATOM 450 NZ LYS A 31 10.257 3.652 -5.307 1.00 0.00 N ATOM 0 H LYS A 31 6.362 0.800 -3.153 1.00 0.00 H new ATOM 0 HA LYS A 31 7.862 0.778 -5.659 1.00 0.00 H new ATOM 0 HB2 LYS A 31 8.977 1.030 -2.857 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.654 1.635 -4.356 1.00 0.00 H new ATOM 0 HG2 LYS A 31 7.118 2.679 -3.043 1.00 0.00 H new ATOM 0 HG3 LYS A 31 8.696 3.431 -2.926 1.00 0.00 H new ATOM 0 HD2 LYS A 31 7.598 2.847 -5.667 1.00 0.00 H new ATOM 0 HD3 LYS A 31 6.914 4.188 -4.770 1.00 0.00 H new ATOM 0 HE2 LYS A 31 8.805 4.879 -6.242 1.00 0.00 H new ATOM 0 HE3 LYS A 31 9.090 5.252 -4.554 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 10.973 4.182 -5.843 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 10.598 3.492 -4.338 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 10.086 2.736 -5.770 1.00 0.00 H new ATOM 464 N LYS A 32 8.115 -1.544 -3.330 1.00 0.00 N ATOM 465 CA LYS A 32 8.578 -2.902 -3.074 1.00 0.00 C ATOM 466 C LYS A 32 7.528 -3.699 -2.305 1.00 0.00 C ATOM 467 O LYS A 32 6.691 -3.128 -1.605 1.00 0.00 O ATOM 468 CB LYS A 32 9.890 -2.876 -2.287 1.00 0.00 C ATOM 469 CG LYS A 32 10.713 -4.144 -2.435 1.00 0.00 C ATOM 470 CD LYS A 32 11.760 -4.260 -1.340 1.00 0.00 C ATOM 471 CE LYS A 32 13.072 -3.608 -1.752 1.00 0.00 C ATOM 472 NZ LYS A 32 13.756 -4.372 -2.831 1.00 0.00 N ATOM 0 H LYS A 32 7.570 -1.135 -2.571 1.00 0.00 H new ATOM 0 HA LYS A 32 8.747 -3.388 -4.035 1.00 0.00 H new ATOM 0 HB2 LYS A 32 10.486 -2.025 -2.618 1.00 0.00 H new ATOM 0 HB3 LYS A 32 9.668 -2.718 -1.232 1.00 0.00 H new ATOM 0 HG2 LYS A 32 10.054 -5.012 -2.403 1.00 0.00 H new ATOM 0 HG3 LYS A 32 11.202 -4.150 -3.409 1.00 0.00 H new ATOM 0 HD2 LYS A 32 11.389 -3.790 -0.429 1.00 0.00 H new ATOM 0 HD3 LYS A 32 11.932 -5.311 -1.109 1.00 0.00 H new ATOM 0 HE2 LYS A 32 12.881 -2.591 -2.093 1.00 0.00 H new ATOM 0 HE3 LYS A 32 13.729 -3.536 -0.886 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 14.770 -4.141 -2.830 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 13.633 -5.391 -2.666 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 13.344 -4.118 -3.751 1.00 0.00 H new ATOM 486 N VAL A 33 7.579 -5.020 -2.439 1.00 0.00 N ATOM 487 CA VAL A 33 6.634 -5.895 -1.755 1.00 0.00 C ATOM 488 C VAL A 33 7.344 -7.092 -1.133 1.00 0.00 C ATOM 489 O VAL A 33 7.847 -7.965 -1.840 1.00 0.00 O ATOM 490 CB VAL A 33 5.542 -6.402 -2.716 1.00 0.00 C ATOM 491 CG1 VAL A 33 6.162 -6.910 -4.009 1.00 0.00 C ATOM 492 CG2 VAL A 33 4.711 -7.489 -2.051 1.00 0.00 C ATOM 0 H VAL A 33 8.265 -5.508 -3.015 1.00 0.00 H new ATOM 0 HA VAL A 33 6.168 -5.303 -0.967 1.00 0.00 H new ATOM 0 HB VAL A 33 4.882 -5.570 -2.960 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.375 -7.264 -4.675 1.00 0.00 H new ATOM 0 HG12 VAL A 33 6.710 -6.101 -4.492 1.00 0.00 H new ATOM 0 HG13 VAL A 33 6.846 -7.729 -3.787 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.944 -7.836 -2.744 1.00 0.00 H new ATOM 0 HG22 VAL A 33 5.356 -8.323 -1.776 1.00 0.00 H new ATOM 0 HG23 VAL A 33 4.236 -7.088 -1.156 1.00 0.00 H new ATOM 502 N ASP A 34 7.382 -7.126 0.195 1.00 0.00 N ATOM 503 CA ASP A 34 8.029 -8.217 0.913 1.00 0.00 C ATOM 504 C ASP A 34 6.995 -9.119 1.580 1.00 0.00 C ATOM 505 O ASP A 34 6.124 -8.646 2.310 1.00 0.00 O ATOM 506 CB ASP A 34 8.993 -7.663 1.964 1.00 0.00 C ATOM 507 CG ASP A 34 10.393 -7.464 1.417 1.00 0.00 C ATOM 508 OD1 ASP A 34 10.797 -8.237 0.523 1.00 0.00 O ATOM 509 OD2 ASP A 34 11.085 -6.535 1.883 1.00 0.00 O ATOM 0 H ASP A 34 6.972 -6.410 0.795 1.00 0.00 H new ATOM 0 HA ASP A 34 8.591 -8.810 0.191 1.00 0.00 H new ATOM 0 HB2 ASP A 34 8.613 -6.712 2.336 1.00 0.00 H new ATOM 0 HB3 ASP A 34 9.031 -8.345 2.813 1.00 0.00 H new ATOM 514 N SER A 35 7.096 -10.418 1.321 1.00 0.00 N ATOM 515 CA SER A 35 6.166 -11.386 1.892 1.00 0.00 C ATOM 516 C SER A 35 6.638 -11.847 3.267 1.00 0.00 C ATOM 517 O SER A 35 5.836 -12.028 4.183 1.00 0.00 O ATOM 518 CB SER A 35 6.016 -12.591 0.961 1.00 0.00 C ATOM 519 OG SER A 35 5.143 -13.559 1.517 1.00 0.00 O ATOM 0 H SER A 35 7.812 -10.825 0.720 1.00 0.00 H new ATOM 0 HA SER A 35 5.197 -10.900 2.004 1.00 0.00 H new ATOM 0 HB2 SER A 35 5.632 -12.263 -0.005 1.00 0.00 H new ATOM 0 HB3 SER A 35 6.993 -13.039 0.780 1.00 0.00 H new ATOM 0 HG SER A 35 5.063 -14.318 0.903 1.00 0.00 H new ATOM 525 N ALA A 36 7.947 -12.037 3.404 1.00 0.00 N ATOM 526 CA ALA A 36 8.527 -12.475 4.667 1.00 0.00 C ATOM 527 C ALA A 36 7.901 -11.737 5.845 1.00 0.00 C ATOM 528 O ALA A 36 7.506 -12.352 6.836 1.00 0.00 O ATOM 529 CB ALA A 36 10.035 -12.269 4.654 1.00 0.00 C ATOM 0 H ALA A 36 8.625 -11.894 2.655 1.00 0.00 H new ATOM 0 HA ALA A 36 8.317 -13.538 4.786 1.00 0.00 H new ATOM 0 HB1 ALA A 36 10.456 -12.600 5.603 1.00 0.00 H new ATOM 0 HB2 ALA A 36 10.474 -12.847 3.841 1.00 0.00 H new ATOM 0 HB3 ALA A 36 10.257 -11.212 4.508 1.00 0.00 H new ATOM 535 N ARG A 37 7.812 -10.416 5.730 1.00 0.00 N ATOM 536 CA ARG A 37 7.235 -9.594 6.787 1.00 0.00 C ATOM 537 C ARG A 37 5.855 -9.082 6.385 1.00 0.00 C ATOM 538 O ARG A 37 5.240 -8.297 7.106 1.00 0.00 O ATOM 539 CB ARG A 37 8.156 -8.414 7.105 1.00 0.00 C ATOM 540 CG ARG A 37 9.253 -8.749 8.103 1.00 0.00 C ATOM 541 CD ARG A 37 8.712 -8.822 9.522 1.00 0.00 C ATOM 542 NE ARG A 37 8.408 -7.499 10.060 1.00 0.00 N ATOM 543 CZ ARG A 37 7.843 -7.299 11.246 1.00 0.00 C ATOM 544 NH1 ARG A 37 7.523 -8.332 12.013 1.00 0.00 N ATOM 545 NH2 ARG A 37 7.598 -6.065 11.666 1.00 0.00 N ATOM 0 H ARG A 37 8.132 -9.892 4.915 1.00 0.00 H new ATOM 0 HA ARG A 37 7.129 -10.213 7.678 1.00 0.00 H new ATOM 0 HB2 ARG A 37 8.613 -8.061 6.180 1.00 0.00 H new ATOM 0 HB3 ARG A 37 7.557 -7.592 7.498 1.00 0.00 H new ATOM 0 HG2 ARG A 37 9.710 -9.702 7.837 1.00 0.00 H new ATOM 0 HG3 ARG A 37 10.038 -7.994 8.050 1.00 0.00 H new ATOM 0 HD2 ARG A 37 7.811 -9.435 9.535 1.00 0.00 H new ATOM 0 HD3 ARG A 37 9.442 -9.315 10.164 1.00 0.00 H new ATOM 0 HE ARG A 37 8.642 -6.683 9.494 1.00 0.00 H new ATOM 0 HH11 ARG A 37 7.710 -9.282 11.693 1.00 0.00 H new ATOM 0 HH12 ARG A 37 7.089 -8.177 12.923 1.00 0.00 H new ATOM 0 HH21 ARG A 37 7.843 -5.268 11.078 1.00 0.00 H new ATOM 0 HH22 ARG A 37 7.164 -5.913 12.577 1.00 0.00 H new ATOM 559 N GLU A 38 5.376 -9.532 5.230 1.00 0.00 N ATOM 560 CA GLU A 38 4.069 -9.118 4.732 1.00 0.00 C ATOM 561 C GLU A 38 3.950 -7.597 4.718 1.00 0.00 C ATOM 562 O GLU A 38 3.008 -7.032 5.275 1.00 0.00 O ATOM 563 CB GLU A 38 2.957 -9.720 5.593 1.00 0.00 C ATOM 564 CG GLU A 38 2.570 -11.133 5.188 1.00 0.00 C ATOM 565 CD GLU A 38 1.624 -11.785 6.177 1.00 0.00 C ATOM 566 OE1 GLU A 38 0.404 -11.538 6.083 1.00 0.00 O ATOM 567 OE2 GLU A 38 2.105 -12.544 7.045 1.00 0.00 O ATOM 0 H GLU A 38 5.873 -10.183 4.622 1.00 0.00 H new ATOM 0 HA GLU A 38 3.965 -9.483 3.710 1.00 0.00 H new ATOM 0 HB2 GLU A 38 3.278 -9.725 6.635 1.00 0.00 H new ATOM 0 HB3 GLU A 38 2.077 -9.080 5.534 1.00 0.00 H new ATOM 0 HG2 GLU A 38 2.101 -11.109 4.204 1.00 0.00 H new ATOM 0 HG3 GLU A 38 3.470 -11.741 5.098 1.00 0.00 H new ATOM 574 N VAL A 39 4.911 -6.940 4.078 1.00 0.00 N ATOM 575 CA VAL A 39 4.915 -5.484 3.990 1.00 0.00 C ATOM 576 C VAL A 39 5.119 -5.021 2.552 1.00 0.00 C ATOM 577 O VAL A 39 5.312 -5.835 1.648 1.00 0.00 O ATOM 578 CB VAL A 39 6.015 -4.871 4.876 1.00 0.00 C ATOM 579 CG1 VAL A 39 6.147 -5.647 6.178 1.00 0.00 C ATOM 580 CG2 VAL A 39 7.341 -4.835 4.131 1.00 0.00 C ATOM 0 H VAL A 39 5.698 -7.393 3.612 1.00 0.00 H new ATOM 0 HA VAL A 39 3.942 -5.143 4.344 1.00 0.00 H new ATOM 0 HB VAL A 39 5.732 -3.847 5.118 1.00 0.00 H new ATOM 0 HG11 VAL A 39 6.929 -5.199 6.791 1.00 0.00 H new ATOM 0 HG12 VAL A 39 5.201 -5.616 6.718 1.00 0.00 H new ATOM 0 HG13 VAL A 39 6.406 -6.683 5.959 1.00 0.00 H new ATOM 0 HG21 VAL A 39 8.107 -4.399 4.772 1.00 0.00 H new ATOM 0 HG22 VAL A 39 7.632 -5.849 3.857 1.00 0.00 H new ATOM 0 HG23 VAL A 39 7.236 -4.231 3.230 1.00 0.00 H new ATOM 590 N CYS A 40 5.075 -3.709 2.347 1.00 0.00 N ATOM 591 CA CYS A 40 5.255 -3.137 1.018 1.00 0.00 C ATOM 592 C CYS A 40 5.857 -1.738 1.105 1.00 0.00 C ATOM 593 O CYS A 40 5.259 -0.828 1.680 1.00 0.00 O ATOM 594 CB CYS A 40 3.917 -3.084 0.277 1.00 0.00 C ATOM 595 SG CYS A 40 3.148 -4.701 0.026 1.00 0.00 S ATOM 0 H CYS A 40 4.916 -3.022 3.084 1.00 0.00 H new ATOM 0 HA CYS A 40 5.944 -3.776 0.465 1.00 0.00 H new ATOM 0 HB2 CYS A 40 3.229 -2.449 0.836 1.00 0.00 H new ATOM 0 HB3 CYS A 40 4.070 -2.612 -0.693 1.00 0.00 H new ATOM 0 HG CYS A 40 3.027 -5.306 1.170 1.00 0.00 H new ATOM 601 N LEU A 41 7.044 -1.574 0.533 1.00 0.00 N ATOM 602 CA LEU A 41 7.730 -0.287 0.547 1.00 0.00 C ATOM 603 C LEU A 41 7.042 0.706 -0.385 1.00 0.00 C ATOM 604 O LEU A 41 7.087 0.561 -1.606 1.00 0.00 O ATOM 605 CB LEU A 41 9.193 -0.461 0.135 1.00 0.00 C ATOM 606 CG LEU A 41 10.062 0.796 0.198 1.00 0.00 C ATOM 607 CD1 LEU A 41 10.621 0.989 1.599 1.00 0.00 C ATOM 608 CD2 LEU A 41 11.188 0.717 -0.822 1.00 0.00 C ATOM 0 H LEU A 41 7.552 -2.317 0.053 1.00 0.00 H new ATOM 0 HA LEU A 41 7.690 0.107 1.562 1.00 0.00 H new ATOM 0 HB2 LEU A 41 9.642 -1.221 0.774 1.00 0.00 H new ATOM 0 HB3 LEU A 41 9.219 -0.846 -0.884 1.00 0.00 H new ATOM 0 HG LEU A 41 9.440 1.658 -0.044 1.00 0.00 H new ATOM 0 HD11 LEU A 41 11.237 1.888 1.624 1.00 0.00 H new ATOM 0 HD12 LEU A 41 9.799 1.092 2.308 1.00 0.00 H new ATOM 0 HD13 LEU A 41 11.228 0.126 1.871 1.00 0.00 H new ATOM 0 HD21 LEU A 41 11.796 1.620 -0.763 1.00 0.00 H new ATOM 0 HD22 LEU A 41 11.809 -0.154 -0.611 1.00 0.00 H new ATOM 0 HD23 LEU A 41 10.766 0.628 -1.823 1.00 0.00 H new ATOM 620 N VAL A 42 6.408 1.718 0.201 1.00 0.00 N ATOM 621 CA VAL A 42 5.714 2.737 -0.577 1.00 0.00 C ATOM 622 C VAL A 42 6.377 4.100 -0.412 1.00 0.00 C ATOM 623 O VAL A 42 6.907 4.418 0.652 1.00 0.00 O ATOM 624 CB VAL A 42 4.234 2.846 -0.165 1.00 0.00 C ATOM 625 CG1 VAL A 42 3.506 3.848 -1.048 1.00 0.00 C ATOM 626 CG2 VAL A 42 3.563 1.482 -0.227 1.00 0.00 C ATOM 0 H VAL A 42 6.361 1.853 1.211 1.00 0.00 H new ATOM 0 HA VAL A 42 5.772 2.432 -1.622 1.00 0.00 H new ATOM 0 HB VAL A 42 4.186 3.203 0.864 1.00 0.00 H new ATOM 0 HG11 VAL A 42 2.462 3.911 -0.742 1.00 0.00 H new ATOM 0 HG12 VAL A 42 3.973 4.828 -0.948 1.00 0.00 H new ATOM 0 HG13 VAL A 42 3.560 3.524 -2.087 1.00 0.00 H new ATOM 0 HG21 VAL A 42 2.518 1.577 0.067 1.00 0.00 H new ATOM 0 HG22 VAL A 42 3.620 1.094 -1.244 1.00 0.00 H new ATOM 0 HG23 VAL A 42 4.070 0.796 0.452 1.00 0.00 H new ATOM 636 N GLN A 43 6.343 4.901 -1.472 1.00 0.00 N ATOM 637 CA GLN A 43 6.941 6.230 -1.445 1.00 0.00 C ATOM 638 C GLN A 43 5.869 7.307 -1.310 1.00 0.00 C ATOM 639 O GLN A 43 4.739 7.132 -1.766 1.00 0.00 O ATOM 640 CB GLN A 43 7.764 6.468 -2.712 1.00 0.00 C ATOM 641 CG GLN A 43 8.183 7.917 -2.902 1.00 0.00 C ATOM 642 CD GLN A 43 9.242 8.083 -3.974 1.00 0.00 C ATOM 643 OE1 GLN A 43 10.369 8.489 -3.692 1.00 0.00 O ATOM 644 NE2 GLN A 43 8.883 7.768 -5.214 1.00 0.00 N ATOM 0 H GLN A 43 5.908 4.652 -2.360 1.00 0.00 H new ATOM 0 HA GLN A 43 7.599 6.287 -0.578 1.00 0.00 H new ATOM 0 HB2 GLN A 43 8.656 5.842 -2.679 1.00 0.00 H new ATOM 0 HB3 GLN A 43 7.183 6.150 -3.578 1.00 0.00 H new ATOM 0 HG2 GLN A 43 7.309 8.512 -3.165 1.00 0.00 H new ATOM 0 HG3 GLN A 43 8.563 8.308 -1.958 1.00 0.00 H new ATOM 0 HE21 GLN A 43 7.937 7.435 -5.402 1.00 0.00 H new ATOM 0 HE22 GLN A 43 9.553 7.859 -5.978 1.00 0.00 H new ATOM 653 N PHE A 44 6.232 8.420 -0.681 1.00 0.00 N ATOM 654 CA PHE A 44 5.301 9.525 -0.485 1.00 0.00 C ATOM 655 C PHE A 44 5.719 10.741 -1.307 1.00 0.00 C ATOM 656 O PHE A 44 6.869 10.852 -1.728 1.00 0.00 O ATOM 657 CB PHE A 44 5.224 9.899 0.996 1.00 0.00 C ATOM 658 CG PHE A 44 4.858 8.747 1.887 1.00 0.00 C ATOM 659 CD1 PHE A 44 3.797 7.915 1.566 1.00 0.00 C ATOM 660 CD2 PHE A 44 5.575 8.495 3.046 1.00 0.00 C ATOM 661 CE1 PHE A 44 3.458 6.855 2.384 1.00 0.00 C ATOM 662 CE2 PHE A 44 5.240 7.435 3.868 1.00 0.00 C ATOM 663 CZ PHE A 44 4.181 6.614 3.536 1.00 0.00 C ATOM 0 H PHE A 44 7.164 8.581 -0.298 1.00 0.00 H new ATOM 0 HA PHE A 44 4.316 9.201 -0.822 1.00 0.00 H new ATOM 0 HB2 PHE A 44 6.187 10.300 1.312 1.00 0.00 H new ATOM 0 HB3 PHE A 44 4.490 10.694 1.124 1.00 0.00 H new ATOM 0 HD1 PHE A 44 3.229 8.098 0.666 1.00 0.00 H new ATOM 0 HD2 PHE A 44 6.405 9.134 3.310 1.00 0.00 H new ATOM 0 HE1 PHE A 44 2.628 6.215 2.123 1.00 0.00 H new ATOM 0 HE2 PHE A 44 5.806 7.249 4.769 1.00 0.00 H new ATOM 0 HZ PHE A 44 3.918 5.785 4.176 1.00 0.00 H new ATOM 673 N GLU A 45 4.774 11.649 -1.532 1.00 0.00 N ATOM 674 CA GLU A 45 5.044 12.856 -2.305 1.00 0.00 C ATOM 675 C GLU A 45 6.282 13.575 -1.776 1.00 0.00 C ATOM 676 O GLU A 45 6.923 14.340 -2.496 1.00 0.00 O ATOM 677 CB GLU A 45 3.837 13.796 -2.262 1.00 0.00 C ATOM 678 CG GLU A 45 2.545 13.150 -2.734 1.00 0.00 C ATOM 679 CD GLU A 45 1.317 13.950 -2.345 1.00 0.00 C ATOM 680 OE1 GLU A 45 0.835 13.782 -1.206 1.00 0.00 O ATOM 681 OE2 GLU A 45 0.839 14.745 -3.181 1.00 0.00 O ATOM 0 H GLU A 45 3.816 11.572 -1.190 1.00 0.00 H new ATOM 0 HA GLU A 45 5.230 12.562 -3.338 1.00 0.00 H new ATOM 0 HB2 GLU A 45 3.702 14.154 -1.241 1.00 0.00 H new ATOM 0 HB3 GLU A 45 4.044 14.669 -2.881 1.00 0.00 H new ATOM 0 HG2 GLU A 45 2.573 13.039 -3.818 1.00 0.00 H new ATOM 0 HG3 GLU A 45 2.469 12.147 -2.313 1.00 0.00 H new ATOM 688 N ASP A 46 6.611 13.323 -0.514 1.00 0.00 N ATOM 689 CA ASP A 46 7.772 13.946 0.112 1.00 0.00 C ATOM 690 C ASP A 46 9.005 13.059 -0.028 1.00 0.00 C ATOM 691 O ASP A 46 9.757 12.869 0.928 1.00 0.00 O ATOM 692 CB ASP A 46 7.493 14.223 1.590 1.00 0.00 C ATOM 693 CG ASP A 46 8.340 15.355 2.136 1.00 0.00 C ATOM 694 OD1 ASP A 46 9.480 15.087 2.571 1.00 0.00 O ATOM 695 OD2 ASP A 46 7.864 16.509 2.128 1.00 0.00 O ATOM 0 H ASP A 46 6.091 12.692 0.096 1.00 0.00 H new ATOM 0 HA ASP A 46 7.966 14.890 -0.396 1.00 0.00 H new ATOM 0 HB2 ASP A 46 6.439 14.467 1.718 1.00 0.00 H new ATOM 0 HB3 ASP A 46 7.683 13.319 2.168 1.00 0.00 H new ATOM 700 N ASP A 47 9.206 12.518 -1.225 1.00 0.00 N ATOM 701 CA ASP A 47 10.348 11.652 -1.490 1.00 0.00 C ATOM 702 C ASP A 47 10.640 10.754 -0.291 1.00 0.00 C ATOM 703 O ASP A 47 11.778 10.336 -0.079 1.00 0.00 O ATOM 704 CB ASP A 47 11.583 12.489 -1.829 1.00 0.00 C ATOM 705 CG ASP A 47 11.449 13.206 -3.158 1.00 0.00 C ATOM 706 OD1 ASP A 47 11.492 12.528 -4.206 1.00 0.00 O ATOM 707 OD2 ASP A 47 11.301 14.446 -3.150 1.00 0.00 O ATOM 0 H ASP A 47 8.593 12.664 -2.027 1.00 0.00 H new ATOM 0 HA ASP A 47 10.102 11.020 -2.343 1.00 0.00 H new ATOM 0 HB2 ASP A 47 11.750 13.222 -1.039 1.00 0.00 H new ATOM 0 HB3 ASP A 47 12.460 11.843 -1.855 1.00 0.00 H new ATOM 712 N SER A 48 9.604 10.464 0.489 1.00 0.00 N ATOM 713 CA SER A 48 9.750 9.620 1.670 1.00 0.00 C ATOM 714 C SER A 48 9.383 8.174 1.353 1.00 0.00 C ATOM 715 O SER A 48 8.208 7.841 1.195 1.00 0.00 O ATOM 716 CB SER A 48 8.872 10.143 2.808 1.00 0.00 C ATOM 717 OG SER A 48 9.312 11.417 3.248 1.00 0.00 O ATOM 0 H SER A 48 8.655 10.800 0.325 1.00 0.00 H new ATOM 0 HA SER A 48 10.794 9.652 1.982 1.00 0.00 H new ATOM 0 HB2 SER A 48 7.837 10.208 2.472 1.00 0.00 H new ATOM 0 HB3 SER A 48 8.893 9.440 3.641 1.00 0.00 H new ATOM 0 HG SER A 48 9.522 11.977 2.471 1.00 0.00 H new ATOM 723 N GLN A 49 10.396 7.319 1.261 1.00 0.00 N ATOM 724 CA GLN A 49 10.180 5.908 0.962 1.00 0.00 C ATOM 725 C GLN A 49 10.463 5.043 2.186 1.00 0.00 C ATOM 726 O GLN A 49 11.582 5.021 2.699 1.00 0.00 O ATOM 727 CB GLN A 49 11.070 5.470 -0.203 1.00 0.00 C ATOM 728 CG GLN A 49 11.322 6.569 -1.222 1.00 0.00 C ATOM 729 CD GLN A 49 12.448 6.231 -2.179 1.00 0.00 C ATOM 730 OE1 GLN A 49 12.944 5.104 -2.198 1.00 0.00 O ATOM 731 NE2 GLN A 49 12.858 7.207 -2.981 1.00 0.00 N ATOM 0 H GLN A 49 11.374 7.578 1.389 1.00 0.00 H new ATOM 0 HA GLN A 49 9.135 5.778 0.681 1.00 0.00 H new ATOM 0 HB2 GLN A 49 12.026 5.125 0.191 1.00 0.00 H new ATOM 0 HB3 GLN A 49 10.606 4.620 -0.704 1.00 0.00 H new ATOM 0 HG2 GLN A 49 10.409 6.749 -1.790 1.00 0.00 H new ATOM 0 HG3 GLN A 49 11.560 7.496 -0.700 1.00 0.00 H new ATOM 0 HE21 GLN A 49 12.419 8.126 -2.932 1.00 0.00 H new ATOM 0 HE22 GLN A 49 13.612 7.037 -3.646 1.00 0.00 H new ATOM 740 N PHE A 50 9.441 4.331 2.650 1.00 0.00 N ATOM 741 CA PHE A 50 9.579 3.465 3.815 1.00 0.00 C ATOM 742 C PHE A 50 8.810 2.161 3.618 1.00 0.00 C ATOM 743 O PHE A 50 8.125 1.978 2.610 1.00 0.00 O ATOM 744 CB PHE A 50 9.078 4.180 5.071 1.00 0.00 C ATOM 745 CG PHE A 50 9.682 3.654 6.342 1.00 0.00 C ATOM 746 CD1 PHE A 50 10.998 3.939 6.669 1.00 0.00 C ATOM 747 CD2 PHE A 50 8.934 2.875 7.209 1.00 0.00 C ATOM 748 CE1 PHE A 50 11.556 3.456 7.837 1.00 0.00 C ATOM 749 CE2 PHE A 50 9.486 2.388 8.379 1.00 0.00 C ATOM 750 CZ PHE A 50 10.799 2.680 8.694 1.00 0.00 C ATOM 0 H PHE A 50 8.508 4.337 2.237 1.00 0.00 H new ATOM 0 HA PHE A 50 10.636 3.229 3.937 1.00 0.00 H new ATOM 0 HB2 PHE A 50 9.299 5.244 4.986 1.00 0.00 H new ATOM 0 HB3 PHE A 50 7.994 4.083 5.126 1.00 0.00 H new ATOM 0 HD1 PHE A 50 11.594 4.546 6.003 1.00 0.00 H new ATOM 0 HD2 PHE A 50 7.907 2.645 6.968 1.00 0.00 H new ATOM 0 HE1 PHE A 50 12.583 3.685 8.080 1.00 0.00 H new ATOM 0 HE2 PHE A 50 8.892 1.780 9.046 1.00 0.00 H new ATOM 0 HZ PHE A 50 11.233 2.303 9.608 1.00 0.00 H new ATOM 760 N LEU A 51 8.929 1.259 4.585 1.00 0.00 N ATOM 761 CA LEU A 51 8.247 -0.028 4.519 1.00 0.00 C ATOM 762 C LEU A 51 6.887 0.041 5.207 1.00 0.00 C ATOM 763 O LEU A 51 6.803 0.172 6.428 1.00 0.00 O ATOM 764 CB LEU A 51 9.104 -1.116 5.168 1.00 0.00 C ATOM 765 CG LEU A 51 10.281 -1.627 4.336 1.00 0.00 C ATOM 766 CD1 LEU A 51 11.290 -2.342 5.222 1.00 0.00 C ATOM 767 CD2 LEU A 51 9.792 -2.551 3.230 1.00 0.00 C ATOM 0 H LEU A 51 9.492 1.395 5.425 1.00 0.00 H new ATOM 0 HA LEU A 51 8.091 -0.275 3.469 1.00 0.00 H new ATOM 0 HB2 LEU A 51 9.491 -0.731 6.111 1.00 0.00 H new ATOM 0 HB3 LEU A 51 8.461 -1.962 5.409 1.00 0.00 H new ATOM 0 HG LEU A 51 10.774 -0.771 3.875 1.00 0.00 H new ATOM 0 HD11 LEU A 51 12.121 -2.699 4.613 1.00 0.00 H new ATOM 0 HD12 LEU A 51 11.665 -1.651 5.978 1.00 0.00 H new ATOM 0 HD13 LEU A 51 10.809 -3.189 5.711 1.00 0.00 H new ATOM 0 HD21 LEU A 51 10.643 -2.905 2.648 1.00 0.00 H new ATOM 0 HD22 LEU A 51 9.274 -3.403 3.670 1.00 0.00 H new ATOM 0 HD23 LEU A 51 9.108 -2.008 2.578 1.00 0.00 H new ATOM 779 N VAL A 52 5.823 -0.051 4.415 1.00 0.00 N ATOM 780 CA VAL A 52 4.467 -0.003 4.947 1.00 0.00 C ATOM 781 C VAL A 52 3.823 -1.385 4.937 1.00 0.00 C ATOM 782 O VAL A 52 3.686 -2.011 3.885 1.00 0.00 O ATOM 783 CB VAL A 52 3.583 0.969 4.143 1.00 0.00 C ATOM 784 CG1 VAL A 52 2.346 1.351 4.942 1.00 0.00 C ATOM 785 CG2 VAL A 52 4.375 2.206 3.747 1.00 0.00 C ATOM 0 H VAL A 52 5.875 -0.159 3.402 1.00 0.00 H new ATOM 0 HA VAL A 52 4.543 0.352 5.975 1.00 0.00 H new ATOM 0 HB VAL A 52 3.257 0.467 3.232 1.00 0.00 H new ATOM 0 HG11 VAL A 52 1.734 2.038 4.358 1.00 0.00 H new ATOM 0 HG12 VAL A 52 1.769 0.455 5.170 1.00 0.00 H new ATOM 0 HG13 VAL A 52 2.648 1.834 5.871 1.00 0.00 H new ATOM 0 HG21 VAL A 52 3.735 2.882 3.180 1.00 0.00 H new ATOM 0 HG22 VAL A 52 4.732 2.712 4.644 1.00 0.00 H new ATOM 0 HG23 VAL A 52 5.226 1.912 3.133 1.00 0.00 H new ATOM 795 N LEU A 53 3.429 -1.856 6.115 1.00 0.00 N ATOM 796 CA LEU A 53 2.798 -3.165 6.244 1.00 0.00 C ATOM 797 C LEU A 53 1.740 -3.367 5.164 1.00 0.00 C ATOM 798 O LEU A 53 1.361 -2.425 4.468 1.00 0.00 O ATOM 799 CB LEU A 53 2.165 -3.315 7.628 1.00 0.00 C ATOM 800 CG LEU A 53 3.124 -3.230 8.817 1.00 0.00 C ATOM 801 CD1 LEU A 53 2.380 -2.801 10.072 1.00 0.00 C ATOM 802 CD2 LEU A 53 3.820 -4.565 9.036 1.00 0.00 C ATOM 0 H LEU A 53 3.535 -1.351 6.995 1.00 0.00 H new ATOM 0 HA LEU A 53 3.568 -3.926 6.120 1.00 0.00 H new ATOM 0 HB2 LEU A 53 1.405 -2.542 7.744 1.00 0.00 H new ATOM 0 HB3 LEU A 53 1.652 -4.276 7.669 1.00 0.00 H new ATOM 0 HG LEU A 53 3.883 -2.480 8.596 1.00 0.00 H new ATOM 0 HD11 LEU A 53 3.078 -2.746 10.908 1.00 0.00 H new ATOM 0 HD12 LEU A 53 1.929 -1.822 9.911 1.00 0.00 H new ATOM 0 HD13 LEU A 53 1.599 -3.527 10.298 1.00 0.00 H new ATOM 0 HD21 LEU A 53 4.498 -4.487 9.886 1.00 0.00 H new ATOM 0 HD22 LEU A 53 3.075 -5.335 9.236 1.00 0.00 H new ATOM 0 HD23 LEU A 53 4.386 -4.831 8.143 1.00 0.00 H new ATOM 814 N TRP A 54 1.265 -4.601 5.032 1.00 0.00 N ATOM 815 CA TRP A 54 0.248 -4.926 4.038 1.00 0.00 C ATOM 816 C TRP A 54 -1.116 -4.393 4.461 1.00 0.00 C ATOM 817 O TRP A 54 -1.863 -3.854 3.644 1.00 0.00 O ATOM 818 CB TRP A 54 0.176 -6.440 3.830 1.00 0.00 C ATOM 819 CG TRP A 54 1.252 -6.968 2.930 1.00 0.00 C ATOM 820 CD1 TRP A 54 2.307 -6.269 2.417 1.00 0.00 C ATOM 821 CD2 TRP A 54 1.375 -8.306 2.436 1.00 0.00 C ATOM 822 NE1 TRP A 54 3.079 -7.093 1.633 1.00 0.00 N ATOM 823 CE2 TRP A 54 2.530 -8.347 1.630 1.00 0.00 C ATOM 824 CE3 TRP A 54 0.625 -9.474 2.598 1.00 0.00 C ATOM 825 CZ2 TRP A 54 2.948 -9.510 0.988 1.00 0.00 C ATOM 826 CZ3 TRP A 54 1.041 -10.627 1.960 1.00 0.00 C ATOM 827 CH2 TRP A 54 2.194 -10.638 1.164 1.00 0.00 C ATOM 0 H TRP A 54 1.568 -5.392 5.600 1.00 0.00 H new ATOM 0 HA TRP A 54 0.527 -4.450 3.098 1.00 0.00 H new ATOM 0 HB2 TRP A 54 0.246 -6.936 4.798 1.00 0.00 H new ATOM 0 HB3 TRP A 54 -0.797 -6.696 3.410 1.00 0.00 H new ATOM 0 HD1 TRP A 54 2.506 -5.223 2.600 1.00 0.00 H new ATOM 0 HE1 TRP A 54 3.924 -6.815 1.134 1.00 0.00 H new ATOM 0 HE3 TRP A 54 -0.264 -9.475 3.211 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 3.836 -9.521 0.373 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 0.468 -11.535 2.077 1.00 0.00 H new ATOM 0 HH2 TRP A 54 2.494 -11.556 0.680 1.00 0.00 H new ATOM 838 N LYS A 55 -1.435 -4.545 5.741 1.00 0.00 N ATOM 839 CA LYS A 55 -2.710 -4.077 6.273 1.00 0.00 C ATOM 840 C LYS A 55 -2.781 -2.553 6.254 1.00 0.00 C ATOM 841 O LYS A 55 -3.736 -1.973 5.738 1.00 0.00 O ATOM 842 CB LYS A 55 -2.909 -4.589 7.701 1.00 0.00 C ATOM 843 CG LYS A 55 -1.774 -4.223 8.643 1.00 0.00 C ATOM 844 CD LYS A 55 -1.881 -4.969 9.962 1.00 0.00 C ATOM 845 CE LYS A 55 -0.619 -4.811 10.796 1.00 0.00 C ATOM 846 NZ LYS A 55 -0.550 -3.474 11.448 1.00 0.00 N ATOM 0 H LYS A 55 -0.828 -4.989 6.430 1.00 0.00 H new ATOM 0 HA LYS A 55 -3.505 -4.469 5.639 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -3.842 -4.186 8.096 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -3.015 -5.674 7.678 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -0.819 -4.453 8.170 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -1.787 -3.149 8.829 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -2.738 -4.597 10.523 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -2.061 -6.027 9.769 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -0.588 -5.589 11.559 1.00 0.00 H new ATOM 0 HE3 LYS A 55 0.256 -4.951 10.161 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 0.316 -3.411 12.021 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -0.537 -2.732 10.719 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -1.380 -3.343 12.060 1.00 0.00 H new ATOM 860 N ASP A 56 -1.764 -1.911 6.818 1.00 0.00 N ATOM 861 CA ASP A 56 -1.710 -0.454 6.864 1.00 0.00 C ATOM 862 C ASP A 56 -2.089 0.146 5.514 1.00 0.00 C ATOM 863 O ASP A 56 -2.709 1.208 5.448 1.00 0.00 O ATOM 864 CB ASP A 56 -0.311 0.013 7.269 1.00 0.00 C ATOM 865 CG ASP A 56 0.139 -0.583 8.588 1.00 0.00 C ATOM 866 OD1 ASP A 56 -0.652 -1.327 9.204 1.00 0.00 O ATOM 867 OD2 ASP A 56 1.284 -0.306 9.004 1.00 0.00 O ATOM 0 H ASP A 56 -0.966 -2.376 7.250 1.00 0.00 H new ATOM 0 HA ASP A 56 -2.429 -0.111 7.609 1.00 0.00 H new ATOM 0 HB2 ASP A 56 0.400 -0.260 6.489 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -0.301 1.100 7.343 1.00 0.00 H new ATOM 872 N ILE A 57 -1.713 -0.541 4.440 1.00 0.00 N ATOM 873 CA ILE A 57 -2.014 -0.075 3.092 1.00 0.00 C ATOM 874 C ILE A 57 -3.500 -0.218 2.780 1.00 0.00 C ATOM 875 O ILE A 57 -4.158 -1.143 3.255 1.00 0.00 O ATOM 876 CB ILE A 57 -1.203 -0.848 2.035 1.00 0.00 C ATOM 877 CG1 ILE A 57 0.297 -0.650 2.267 1.00 0.00 C ATOM 878 CG2 ILE A 57 -1.591 -0.397 0.635 1.00 0.00 C ATOM 879 CD1 ILE A 57 1.136 -1.830 1.829 1.00 0.00 C ATOM 0 H ILE A 57 -1.200 -1.422 4.477 1.00 0.00 H new ATOM 0 HA ILE A 57 -1.736 0.978 3.053 1.00 0.00 H new ATOM 0 HB ILE A 57 -1.430 -1.910 2.129 1.00 0.00 H new ATOM 0 HG12 ILE A 57 0.626 0.239 1.729 1.00 0.00 H new ATOM 0 HG13 ILE A 57 0.471 -0.464 3.327 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -1.009 -0.952 -0.101 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -2.653 -0.584 0.474 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -1.389 0.669 0.527 1.00 0.00 H new ATOM 0 HD11 ILE A 57 2.188 -1.620 2.023 1.00 0.00 H new ATOM 0 HD12 ILE A 57 0.834 -2.717 2.385 1.00 0.00 H new ATOM 0 HD13 ILE A 57 0.991 -2.004 0.763 1.00 0.00 H new ATOM 891 N SER A 58 -4.022 0.704 1.977 1.00 0.00 N ATOM 892 CA SER A 58 -5.431 0.683 1.603 1.00 0.00 C ATOM 893 C SER A 58 -5.589 0.654 0.086 1.00 0.00 C ATOM 894 O SER A 58 -4.817 1.262 -0.656 1.00 0.00 O ATOM 895 CB SER A 58 -6.152 1.903 2.179 1.00 0.00 C ATOM 896 OG SER A 58 -7.507 1.936 1.766 1.00 0.00 O ATOM 0 H SER A 58 -3.490 1.475 1.573 1.00 0.00 H new ATOM 0 HA SER A 58 -5.878 -0.222 2.015 1.00 0.00 H new ATOM 0 HB2 SER A 58 -6.101 1.879 3.268 1.00 0.00 H new ATOM 0 HB3 SER A 58 -5.648 2.814 1.856 1.00 0.00 H new ATOM 0 HG SER A 58 -8.070 2.224 2.515 1.00 0.00 H new ATOM 902 N PRO A 59 -6.615 -0.069 -0.387 1.00 0.00 N ATOM 903 CA PRO A 59 -6.901 -0.195 -1.820 1.00 0.00 C ATOM 904 C PRO A 59 -7.412 1.108 -2.426 1.00 0.00 C ATOM 905 O PRO A 59 -8.360 1.708 -1.921 1.00 0.00 O ATOM 906 CB PRO A 59 -7.988 -1.271 -1.871 1.00 0.00 C ATOM 907 CG PRO A 59 -8.650 -1.205 -0.539 1.00 0.00 C ATOM 908 CD PRO A 59 -7.576 -0.819 0.440 1.00 0.00 C ATOM 0 HA PRO A 59 -6.008 -0.444 -2.394 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -8.698 -1.079 -2.676 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -7.560 -2.257 -2.052 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -9.458 -0.473 -0.541 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -9.091 -2.166 -0.275 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -7.972 -0.207 1.251 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -7.115 -1.695 0.897 1.00 0.00 H new