USER MOD reduce.3.24.130724 H: found=0, std=0, add=353, rem=0, adj=7 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= -2.13 K(o=-2.4,f=-7.8!) USER MOD Set 1.2: A 49 GLN : amide:sc= -0.277 X(o=-2.4,f=-2.7) USER MOD Single : A 14 GLN : amide:sc= -0.0234 X(o=-0.023,f=-0.5) 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+ 144:sc= -0.859 (180deg=-2.47!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 40 CYS SG : rot 62:sc= -1.9 USER MOD Single : A 48 SER OG : rot 54:sc= 0.262 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 SER OG : rot 180:sc= -0.949 USER MOD ----------------------------------------------------------------- ATOM 104 N LEU A 10 -1.345 -5.369 -4.146 1.00 0.00 N ATOM 105 CA LEU A 10 -0.200 -4.610 -3.654 1.00 0.00 C ATOM 106 C LEU A 10 1.065 -4.972 -4.426 1.00 0.00 C ATOM 107 O LEU A 10 2.118 -5.211 -3.834 1.00 0.00 O ATOM 108 CB LEU A 10 0.007 -4.873 -2.161 1.00 0.00 C ATOM 109 CG LEU A 10 -0.768 -3.964 -1.207 1.00 0.00 C ATOM 110 CD1 LEU A 10 -2.266 -4.148 -1.394 1.00 0.00 C ATOM 111 CD2 LEU A 10 -0.371 -4.243 0.236 1.00 0.00 C ATOM 0 HA LEU A 10 -0.405 -3.550 -3.805 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.270 -5.906 -1.952 1.00 0.00 H new ATOM 0 HB3 LEU A 10 1.070 -4.777 -1.939 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.518 -2.929 -1.438 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -2.802 -3.493 -0.707 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -2.538 -3.898 -2.420 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.534 -5.185 -1.190 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.932 -3.587 0.901 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -0.592 -5.282 0.480 1.00 0.00 H new ATOM 0 HD23 LEU A 10 0.696 -4.060 0.362 1.00 0.00 H new ATOM 123 N TRP A 11 0.955 -5.008 -5.749 1.00 0.00 N ATOM 124 CA TRP A 11 2.091 -5.339 -6.602 1.00 0.00 C ATOM 125 C TRP A 11 2.909 -4.094 -6.926 1.00 0.00 C ATOM 126 O TRP A 11 2.391 -2.978 -6.903 1.00 0.00 O ATOM 127 CB TRP A 11 1.609 -5.998 -7.895 1.00 0.00 C ATOM 128 CG TRP A 11 0.761 -5.097 -8.741 1.00 0.00 C ATOM 129 CD1 TRP A 11 1.112 -3.877 -9.245 1.00 0.00 C ATOM 130 CD2 TRP A 11 -0.579 -5.344 -9.180 1.00 0.00 C ATOM 131 NE1 TRP A 11 0.071 -3.351 -9.971 1.00 0.00 N ATOM 132 CE2 TRP A 11 -0.978 -4.232 -9.947 1.00 0.00 C ATOM 133 CE3 TRP A 11 -1.480 -6.397 -9.002 1.00 0.00 C ATOM 134 CZ2 TRP A 11 -2.238 -4.145 -10.532 1.00 0.00 C ATOM 135 CZ3 TRP A 11 -2.730 -6.309 -9.583 1.00 0.00 C ATOM 136 CH2 TRP A 11 -3.100 -5.190 -10.341 1.00 0.00 C ATOM 0 H TRP A 11 0.091 -4.812 -6.254 1.00 0.00 H new ATOM 0 HA TRP A 11 2.728 -6.039 -6.061 1.00 0.00 H new ATOM 0 HB2 TRP A 11 2.474 -6.320 -8.474 1.00 0.00 H new ATOM 0 HB3 TRP A 11 1.040 -6.894 -7.647 1.00 0.00 H new ATOM 0 HD1 TRP A 11 2.067 -3.396 -9.095 1.00 0.00 H new ATOM 0 HE1 TRP A 11 0.078 -2.451 -10.450 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -1.204 -7.264 -8.421 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -2.525 -3.283 -11.116 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -3.435 -7.117 -9.451 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -4.085 -5.152 -10.783 1.00 0.00 H new ATOM 147 N GLU A 12 4.188 -4.293 -7.227 1.00 0.00 N ATOM 148 CA GLU A 12 5.077 -3.184 -7.555 1.00 0.00 C ATOM 149 C GLU A 12 4.516 -2.361 -8.710 1.00 0.00 C ATOM 150 O GLU A 12 4.211 -2.894 -9.776 1.00 0.00 O ATOM 151 CB GLU A 12 6.469 -3.706 -7.914 1.00 0.00 C ATOM 152 CG GLU A 12 7.321 -4.051 -6.705 1.00 0.00 C ATOM 153 CD GLU A 12 8.778 -4.272 -7.062 1.00 0.00 C ATOM 154 OE1 GLU A 12 9.120 -5.393 -7.493 1.00 0.00 O ATOM 155 OE2 GLU A 12 9.577 -3.324 -6.909 1.00 0.00 O ATOM 0 H GLU A 12 4.632 -5.211 -7.251 1.00 0.00 H new ATOM 0 HA GLU A 12 5.154 -2.541 -6.678 1.00 0.00 H new ATOM 0 HB2 GLU A 12 6.365 -4.593 -8.539 1.00 0.00 H new ATOM 0 HB3 GLU A 12 6.987 -2.955 -8.510 1.00 0.00 H new ATOM 0 HG2 GLU A 12 7.248 -3.247 -5.973 1.00 0.00 H new ATOM 0 HG3 GLU A 12 6.926 -4.950 -6.232 1.00 0.00 H new ATOM 162 N GLY A 13 4.382 -1.056 -8.490 1.00 0.00 N ATOM 163 CA GLY A 13 3.858 -0.180 -9.521 1.00 0.00 C ATOM 164 C GLY A 13 2.349 -0.045 -9.456 1.00 0.00 C ATOM 165 O GLY A 13 1.678 -0.011 -10.487 1.00 0.00 O ATOM 0 H GLY A 13 4.627 -0.591 -7.616 1.00 0.00 H new ATOM 0 HA2 GLY A 13 4.312 0.806 -9.421 1.00 0.00 H new ATOM 0 HA3 GLY A 13 4.143 -0.565 -10.500 1.00 0.00 H new ATOM 169 N GLN A 14 1.816 0.030 -8.241 1.00 0.00 N ATOM 170 CA GLN A 14 0.376 0.159 -8.046 1.00 0.00 C ATOM 171 C GLN A 14 0.055 1.323 -7.114 1.00 0.00 C ATOM 172 O GLN A 14 0.499 1.353 -5.966 1.00 0.00 O ATOM 173 CB GLN A 14 -0.201 -1.139 -7.477 1.00 0.00 C ATOM 174 CG GLN A 14 -1.563 -0.964 -6.824 1.00 0.00 C ATOM 175 CD GLN A 14 -2.388 -2.236 -6.846 1.00 0.00 C ATOM 176 OE1 GLN A 14 -2.894 -2.643 -7.893 1.00 0.00 O ATOM 177 NE2 GLN A 14 -2.528 -2.871 -5.689 1.00 0.00 N ATOM 0 H GLN A 14 2.358 0.004 -7.378 1.00 0.00 H new ATOM 0 HA GLN A 14 -0.080 0.357 -9.016 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -0.283 -1.873 -8.279 1.00 0.00 H new ATOM 0 HB3 GLN A 14 0.495 -1.545 -6.743 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -1.428 -0.641 -5.792 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -2.109 -0.172 -7.337 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -2.091 -2.498 -4.846 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -3.072 -3.732 -5.643 1.00 0.00 H new ATOM 186 N ASP A 15 -0.718 2.280 -7.616 1.00 0.00 N ATOM 187 CA ASP A 15 -1.099 3.447 -6.829 1.00 0.00 C ATOM 188 C ASP A 15 -2.057 3.056 -5.708 1.00 0.00 C ATOM 189 O ASP A 15 -3.232 2.778 -5.949 1.00 0.00 O ATOM 190 CB ASP A 15 -1.747 4.503 -7.725 1.00 0.00 C ATOM 191 CG ASP A 15 -1.043 4.640 -9.061 1.00 0.00 C ATOM 192 OD1 ASP A 15 0.064 5.217 -9.092 1.00 0.00 O ATOM 193 OD2 ASP A 15 -1.599 4.171 -10.076 1.00 0.00 O ATOM 0 H ASP A 15 -1.093 2.270 -8.565 1.00 0.00 H new ATOM 0 HA ASP A 15 -0.197 3.865 -6.383 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -2.792 4.241 -7.893 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -1.738 5.465 -7.213 1.00 0.00 H new ATOM 198 N VAL A 16 -1.546 3.036 -4.481 1.00 0.00 N ATOM 199 CA VAL A 16 -2.356 2.680 -3.322 1.00 0.00 C ATOM 200 C VAL A 16 -2.479 3.853 -2.355 1.00 0.00 C ATOM 201 O VAL A 16 -1.944 4.934 -2.603 1.00 0.00 O ATOM 202 CB VAL A 16 -1.763 1.472 -2.573 1.00 0.00 C ATOM 203 CG1 VAL A 16 -1.461 0.338 -3.541 1.00 0.00 C ATOM 204 CG2 VAL A 16 -0.511 1.880 -1.810 1.00 0.00 C ATOM 0 H VAL A 16 -0.575 3.262 -4.264 1.00 0.00 H new ATOM 0 HA VAL A 16 -3.345 2.417 -3.696 1.00 0.00 H new ATOM 0 HB VAL A 16 -2.500 1.116 -1.853 1.00 0.00 H new ATOM 0 HG11 VAL A 16 -1.043 -0.506 -2.993 1.00 0.00 H new ATOM 0 HG12 VAL A 16 -2.381 0.029 -4.037 1.00 0.00 H new ATOM 0 HG13 VAL A 16 -0.743 0.678 -4.287 1.00 0.00 H new ATOM 0 HG21 VAL A 16 -0.105 1.014 -1.287 1.00 0.00 H new ATOM 0 HG22 VAL A 16 0.233 2.263 -2.509 1.00 0.00 H new ATOM 0 HG23 VAL A 16 -0.762 2.656 -1.087 1.00 0.00 H new ATOM 214 N LEU A 17 -3.185 3.632 -1.252 1.00 0.00 N ATOM 215 CA LEU A 17 -3.378 4.671 -0.247 1.00 0.00 C ATOM 216 C LEU A 17 -2.915 4.193 1.126 1.00 0.00 C ATOM 217 O LEU A 17 -3.538 3.324 1.735 1.00 0.00 O ATOM 218 CB LEU A 17 -4.851 5.082 -0.186 1.00 0.00 C ATOM 219 CG LEU A 17 -5.479 5.524 -1.507 1.00 0.00 C ATOM 220 CD1 LEU A 17 -6.972 5.761 -1.336 1.00 0.00 C ATOM 221 CD2 LEU A 17 -4.795 6.778 -2.031 1.00 0.00 C ATOM 0 H LEU A 17 -3.633 2.743 -1.031 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.777 5.535 -0.533 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -5.426 4.242 0.204 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -4.951 5.897 0.531 1.00 0.00 H new ATOM 0 HG LEU A 17 -5.340 4.727 -2.237 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -7.402 6.075 -2.287 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -7.452 4.839 -1.008 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -7.134 6.539 -0.590 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -5.256 7.077 -2.972 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -4.902 7.582 -1.303 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -3.737 6.574 -2.194 1.00 0.00 H new ATOM 233 N ALA A 18 -1.818 4.768 1.607 1.00 0.00 N ATOM 234 CA ALA A 18 -1.273 4.403 2.909 1.00 0.00 C ATOM 235 C ALA A 18 -1.869 5.268 4.015 1.00 0.00 C ATOM 236 O ALA A 18 -1.706 6.488 4.017 1.00 0.00 O ATOM 237 CB ALA A 18 0.244 4.526 2.900 1.00 0.00 C ATOM 0 H ALA A 18 -1.289 5.488 1.115 1.00 0.00 H new ATOM 0 HA ALA A 18 -1.541 3.366 3.110 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.637 4.250 3.879 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.658 3.861 2.142 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.524 5.555 2.673 1.00 0.00 H new ATOM 343 N LEU A 25 -6.095 8.574 4.868 1.00 0.00 N ATOM 344 CA LEU A 25 -5.413 7.869 3.788 1.00 0.00 C ATOM 345 C LEU A 25 -4.471 8.805 3.037 1.00 0.00 C ATOM 346 O LEU A 25 -4.828 9.940 2.721 1.00 0.00 O ATOM 347 CB LEU A 25 -6.433 7.269 2.820 1.00 0.00 C ATOM 348 CG LEU A 25 -7.469 6.327 3.435 1.00 0.00 C ATOM 349 CD1 LEU A 25 -8.556 5.996 2.424 1.00 0.00 C ATOM 350 CD2 LEU A 25 -6.802 5.055 3.938 1.00 0.00 C ATOM 0 HA LEU A 25 -4.823 7.065 4.228 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -6.961 8.086 2.328 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -5.892 6.726 2.045 1.00 0.00 H new ATOM 0 HG LEU A 25 -7.931 6.831 4.284 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -9.284 5.325 2.879 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -9.054 6.914 2.112 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -8.110 5.512 1.555 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -7.555 4.397 4.372 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -6.312 4.548 3.107 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -6.061 5.308 4.696 1.00 0.00 H new ATOM 362 N TYR A 26 -3.267 8.320 2.752 1.00 0.00 N ATOM 363 CA TYR A 26 -2.273 9.113 2.038 1.00 0.00 C ATOM 364 C TYR A 26 -1.934 8.477 0.693 1.00 0.00 C ATOM 365 O TYR A 26 -1.957 7.255 0.547 1.00 0.00 O ATOM 366 CB TYR A 26 -1.005 9.258 2.881 1.00 0.00 C ATOM 367 CG TYR A 26 -1.172 10.171 4.074 1.00 0.00 C ATOM 368 CD1 TYR A 26 -2.234 10.008 4.955 1.00 0.00 C ATOM 369 CD2 TYR A 26 -0.267 11.195 4.322 1.00 0.00 C ATOM 370 CE1 TYR A 26 -2.391 10.840 6.046 1.00 0.00 C ATOM 371 CE2 TYR A 26 -0.415 12.032 5.411 1.00 0.00 C ATOM 372 CZ TYR A 26 -1.479 11.850 6.270 1.00 0.00 C ATOM 373 OH TYR A 26 -1.630 12.681 7.357 1.00 0.00 O ATOM 0 H TYR A 26 -2.956 7.382 3.004 1.00 0.00 H new ATOM 0 HA TYR A 26 -2.695 10.101 1.856 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -0.696 8.272 3.229 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -0.202 9.640 2.251 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -2.949 9.217 4.784 1.00 0.00 H new ATOM 0 HD2 TYR A 26 0.567 11.339 3.652 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -3.223 10.701 6.720 1.00 0.00 H new ATOM 0 HE2 TYR A 26 0.298 12.824 5.589 1.00 0.00 H new ATOM 0 HH TYR A 26 -0.903 13.338 7.370 1.00 0.00 H new ATOM 383 N LEU A 27 -1.619 9.317 -0.287 1.00 0.00 N ATOM 384 CA LEU A 27 -1.273 8.839 -1.622 1.00 0.00 C ATOM 385 C LEU A 27 0.115 8.208 -1.632 1.00 0.00 C ATOM 386 O LEU A 27 1.121 8.893 -1.450 1.00 0.00 O ATOM 387 CB LEU A 27 -1.330 9.991 -2.627 1.00 0.00 C ATOM 388 CG LEU A 27 -1.626 9.603 -4.076 1.00 0.00 C ATOM 389 CD1 LEU A 27 -1.750 10.844 -4.946 1.00 0.00 C ATOM 390 CD2 LEU A 27 -0.543 8.679 -4.613 1.00 0.00 C ATOM 0 H LEU A 27 -1.596 10.331 -0.183 1.00 0.00 H new ATOM 0 HA LEU A 27 -1.999 8.078 -1.909 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -2.093 10.697 -2.298 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -0.376 10.517 -2.600 1.00 0.00 H new ATOM 0 HG LEU A 27 -2.576 9.069 -4.102 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -1.961 10.548 -5.974 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -2.562 11.469 -4.575 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -0.816 11.405 -4.914 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.770 8.413 -5.645 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.421 9.186 -4.573 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -0.503 7.774 -4.006 1.00 0.00 H new ATOM 402 N GLY A 28 0.162 6.897 -1.847 1.00 0.00 N ATOM 403 CA GLY A 28 1.432 6.195 -1.879 1.00 0.00 C ATOM 404 C GLY A 28 1.527 5.221 -3.037 1.00 0.00 C ATOM 405 O GLY A 28 0.517 4.686 -3.493 1.00 0.00 O ATOM 0 H GLY A 28 -0.657 6.308 -2.000 1.00 0.00 H new ATOM 0 HA2 GLY A 28 2.243 6.920 -1.951 1.00 0.00 H new ATOM 0 HA3 GLY A 28 1.569 5.655 -0.942 1.00 0.00 H new ATOM 409 N THR A 29 2.746 4.991 -3.515 1.00 0.00 N ATOM 410 CA THR A 29 2.970 4.077 -4.629 1.00 0.00 C ATOM 411 C THR A 29 3.761 2.852 -4.184 1.00 0.00 C ATOM 412 O THR A 29 4.733 2.967 -3.437 1.00 0.00 O ATOM 413 CB THR A 29 3.721 4.769 -5.781 1.00 0.00 C ATOM 414 OG1 THR A 29 2.850 5.685 -6.454 1.00 0.00 O ATOM 415 CG2 THR A 29 4.253 3.746 -6.773 1.00 0.00 C ATOM 0 H THR A 29 3.593 5.425 -3.148 1.00 0.00 H new ATOM 0 HA THR A 29 1.988 3.763 -4.983 1.00 0.00 H new ATOM 0 HB THR A 29 4.565 5.314 -5.358 1.00 0.00 H new ATOM 0 HG1 THR A 29 3.336 6.122 -7.184 1.00 0.00 H new ATOM 0 HG21 THR A 29 4.780 4.259 -7.578 1.00 0.00 H new ATOM 0 HG22 THR A 29 4.939 3.069 -6.264 1.00 0.00 H new ATOM 0 HG23 THR A 29 3.422 3.176 -7.189 1.00 0.00 H new ATOM 423 N ILE A 30 3.339 1.681 -4.648 1.00 0.00 N ATOM 424 CA ILE A 30 4.011 0.435 -4.300 1.00 0.00 C ATOM 425 C ILE A 30 5.395 0.360 -4.936 1.00 0.00 C ATOM 426 O ILE A 30 5.526 0.129 -6.138 1.00 0.00 O ATOM 427 CB ILE A 30 3.188 -0.790 -4.740 1.00 0.00 C ATOM 428 CG1 ILE A 30 1.800 -0.757 -4.098 1.00 0.00 C ATOM 429 CG2 ILE A 30 3.916 -2.076 -4.376 1.00 0.00 C ATOM 430 CD1 ILE A 30 1.823 -0.961 -2.599 1.00 0.00 C ATOM 0 H ILE A 30 2.535 1.569 -5.266 1.00 0.00 H new ATOM 0 HA ILE A 30 4.112 0.423 -3.215 1.00 0.00 H new ATOM 0 HB ILE A 30 3.067 -0.758 -5.823 1.00 0.00 H new ATOM 0 HG12 ILE A 30 1.329 0.201 -4.319 1.00 0.00 H new ATOM 0 HG13 ILE A 30 1.180 -1.530 -4.552 1.00 0.00 H new ATOM 0 HG21 ILE A 30 3.322 -2.933 -4.693 1.00 0.00 H new ATOM 0 HG22 ILE A 30 4.884 -2.100 -4.877 1.00 0.00 H new ATOM 0 HG23 ILE A 30 4.064 -2.117 -3.297 1.00 0.00 H new ATOM 0 HD11 ILE A 30 0.805 -0.926 -2.211 1.00 0.00 H new ATOM 0 HD12 ILE A 30 2.265 -1.931 -2.371 1.00 0.00 H new ATOM 0 HD13 ILE A 30 2.416 -0.174 -2.134 1.00 0.00 H new ATOM 442 N LYS A 31 6.426 0.554 -4.121 1.00 0.00 N ATOM 443 CA LYS A 31 7.802 0.505 -4.602 1.00 0.00 C ATOM 444 C LYS A 31 8.374 -0.903 -4.473 1.00 0.00 C ATOM 445 O LYS A 31 9.061 -1.390 -5.371 1.00 0.00 O ATOM 446 CB LYS A 31 8.672 1.494 -3.822 1.00 0.00 C ATOM 447 CG LYS A 31 7.991 2.825 -3.557 1.00 0.00 C ATOM 448 CD LYS A 31 7.600 3.520 -4.851 1.00 0.00 C ATOM 449 CE LYS A 31 8.744 4.361 -5.398 1.00 0.00 C ATOM 450 NZ LYS A 31 9.852 3.516 -5.922 1.00 0.00 N ATOM 0 H LYS A 31 6.335 0.747 -3.124 1.00 0.00 H new ATOM 0 HA LYS A 31 7.802 0.783 -5.656 1.00 0.00 H new ATOM 0 HB2 LYS A 31 8.955 1.044 -2.870 1.00 0.00 H new ATOM 0 HB3 LYS A 31 9.593 1.671 -4.377 1.00 0.00 H new ATOM 0 HG2 LYS A 31 7.102 2.665 -2.946 1.00 0.00 H new ATOM 0 HG3 LYS A 31 8.659 3.469 -2.985 1.00 0.00 H new ATOM 0 HD2 LYS A 31 7.308 2.776 -5.591 1.00 0.00 H new ATOM 0 HD3 LYS A 31 6.731 4.155 -4.677 1.00 0.00 H new ATOM 0 HE2 LYS A 31 8.372 5.007 -6.194 1.00 0.00 H new ATOM 0 HE3 LYS A 31 9.125 5.012 -4.611 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 10.269 3.970 -6.760 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 10.581 3.406 -5.189 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 9.481 2.580 -6.184 1.00 0.00 H new ATOM 464 N LYS A 32 8.084 -1.554 -3.351 1.00 0.00 N ATOM 465 CA LYS A 32 8.567 -2.907 -3.105 1.00 0.00 C ATOM 466 C LYS A 32 7.535 -3.720 -2.330 1.00 0.00 C ATOM 467 O LYS A 32 6.691 -3.163 -1.628 1.00 0.00 O ATOM 468 CB LYS A 32 9.886 -2.868 -2.331 1.00 0.00 C ATOM 469 CG LYS A 32 10.734 -4.115 -2.510 1.00 0.00 C ATOM 470 CD LYS A 32 11.763 -4.254 -1.400 1.00 0.00 C ATOM 471 CE LYS A 32 13.068 -3.561 -1.760 1.00 0.00 C ATOM 472 NZ LYS A 32 14.225 -4.142 -1.024 1.00 0.00 N ATOM 0 H LYS A 32 7.516 -1.166 -2.598 1.00 0.00 H new ATOM 0 HA LYS A 32 8.733 -3.387 -4.069 1.00 0.00 H new ATOM 0 HB2 LYS A 32 10.460 -1.999 -2.652 1.00 0.00 H new ATOM 0 HB3 LYS A 32 9.671 -2.734 -1.271 1.00 0.00 H new ATOM 0 HG2 LYS A 32 10.091 -4.995 -2.523 1.00 0.00 H new ATOM 0 HG3 LYS A 32 11.241 -4.076 -3.474 1.00 0.00 H new ATOM 0 HD2 LYS A 32 11.366 -3.828 -0.479 1.00 0.00 H new ATOM 0 HD3 LYS A 32 11.952 -5.310 -1.207 1.00 0.00 H new ATOM 0 HE2 LYS A 32 13.240 -3.646 -2.833 1.00 0.00 H new ATOM 0 HE3 LYS A 32 12.990 -2.498 -1.533 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 15.096 -3.643 -1.297 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 14.073 -4.039 -0.000 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 14.316 -5.151 -1.260 1.00 0.00 H new ATOM 486 N VAL A 33 7.608 -5.041 -2.462 1.00 0.00 N ATOM 487 CA VAL A 33 6.682 -5.931 -1.772 1.00 0.00 C ATOM 488 C VAL A 33 7.417 -7.112 -1.147 1.00 0.00 C ATOM 489 O VAL A 33 8.030 -7.916 -1.849 1.00 0.00 O ATOM 490 CB VAL A 33 5.598 -6.463 -2.728 1.00 0.00 C ATOM 491 CG1 VAL A 33 6.229 -7.023 -3.994 1.00 0.00 C ATOM 492 CG2 VAL A 33 4.748 -7.517 -2.035 1.00 0.00 C ATOM 0 H VAL A 33 8.299 -5.518 -3.041 1.00 0.00 H new ATOM 0 HA VAL A 33 6.207 -5.345 -0.985 1.00 0.00 H new ATOM 0 HB VAL A 33 4.949 -5.634 -3.011 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.447 -7.394 -4.657 1.00 0.00 H new ATOM 0 HG12 VAL A 33 6.790 -6.237 -4.499 1.00 0.00 H new ATOM 0 HG13 VAL A 33 6.902 -7.840 -3.734 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.987 -7.882 -2.725 1.00 0.00 H new ATOM 0 HG22 VAL A 33 5.381 -8.347 -1.721 1.00 0.00 H new ATOM 0 HG23 VAL A 33 4.265 -7.079 -1.162 1.00 0.00 H new ATOM 502 N ASP A 34 7.350 -7.209 0.176 1.00 0.00 N ATOM 503 CA ASP A 34 8.008 -8.293 0.897 1.00 0.00 C ATOM 504 C ASP A 34 6.981 -9.240 1.510 1.00 0.00 C ATOM 505 O ASP A 34 6.038 -8.805 2.171 1.00 0.00 O ATOM 506 CB ASP A 34 8.917 -7.729 1.990 1.00 0.00 C ATOM 507 CG ASP A 34 10.326 -7.469 1.494 1.00 0.00 C ATOM 508 OD1 ASP A 34 10.471 -6.940 0.373 1.00 0.00 O ATOM 509 OD2 ASP A 34 11.283 -7.795 2.227 1.00 0.00 O ATOM 0 H ASP A 34 6.847 -6.551 0.771 1.00 0.00 H new ATOM 0 HA ASP A 34 8.614 -8.854 0.186 1.00 0.00 H new ATOM 0 HB2 ASP A 34 8.491 -6.800 2.369 1.00 0.00 H new ATOM 0 HB3 ASP A 34 8.952 -8.428 2.826 1.00 0.00 H new ATOM 514 N SER A 35 7.169 -10.536 1.285 1.00 0.00 N ATOM 515 CA SER A 35 6.257 -11.544 1.811 1.00 0.00 C ATOM 516 C SER A 35 6.696 -12.004 3.198 1.00 0.00 C ATOM 517 O SER A 35 5.871 -12.388 4.027 1.00 0.00 O ATOM 518 CB SER A 35 6.186 -12.743 0.863 1.00 0.00 C ATOM 519 OG SER A 35 7.289 -13.611 1.055 1.00 0.00 O ATOM 0 H SER A 35 7.945 -10.913 0.741 1.00 0.00 H new ATOM 0 HA SER A 35 5.267 -11.095 1.893 1.00 0.00 H new ATOM 0 HB2 SER A 35 5.257 -13.288 1.030 1.00 0.00 H new ATOM 0 HB3 SER A 35 6.169 -12.394 -0.169 1.00 0.00 H new ATOM 0 HG SER A 35 7.219 -14.370 0.439 1.00 0.00 H new ATOM 525 N ALA A 36 8.001 -11.961 3.443 1.00 0.00 N ATOM 526 CA ALA A 36 8.551 -12.370 4.729 1.00 0.00 C ATOM 527 C ALA A 36 7.877 -11.626 5.876 1.00 0.00 C ATOM 528 O ALA A 36 7.237 -12.236 6.733 1.00 0.00 O ATOM 529 CB ALA A 36 10.055 -12.138 4.758 1.00 0.00 C ATOM 0 H ALA A 36 8.697 -11.647 2.767 1.00 0.00 H new ATOM 0 HA ALA A 36 8.356 -13.435 4.857 1.00 0.00 H new ATOM 0 HB1 ALA A 36 10.452 -12.448 5.724 1.00 0.00 H new ATOM 0 HB2 ALA A 36 10.528 -12.720 3.967 1.00 0.00 H new ATOM 0 HB3 ALA A 36 10.263 -11.079 4.603 1.00 0.00 H new ATOM 535 N ARG A 37 8.025 -10.305 5.888 1.00 0.00 N ATOM 536 CA ARG A 37 7.432 -9.479 6.931 1.00 0.00 C ATOM 537 C ARG A 37 6.043 -8.998 6.520 1.00 0.00 C ATOM 538 O ARG A 37 5.424 -8.194 7.216 1.00 0.00 O ATOM 539 CB ARG A 37 8.330 -8.278 7.233 1.00 0.00 C ATOM 540 CG ARG A 37 9.423 -8.574 8.248 1.00 0.00 C ATOM 541 CD ARG A 37 10.247 -7.334 8.556 1.00 0.00 C ATOM 542 NE ARG A 37 10.884 -7.413 9.868 1.00 0.00 N ATOM 543 CZ ARG A 37 11.262 -6.348 10.567 1.00 0.00 C ATOM 544 NH1 ARG A 37 11.068 -5.129 10.081 1.00 0.00 N ATOM 545 NH2 ARG A 37 11.835 -6.501 11.754 1.00 0.00 N ATOM 0 H ARG A 37 8.551 -9.784 5.186 1.00 0.00 H new ATOM 0 HA ARG A 37 7.336 -10.088 7.830 1.00 0.00 H new ATOM 0 HB2 ARG A 37 8.790 -7.937 6.306 1.00 0.00 H new ATOM 0 HB3 ARG A 37 7.714 -7.459 7.604 1.00 0.00 H new ATOM 0 HG2 ARG A 37 8.975 -8.952 9.167 1.00 0.00 H new ATOM 0 HG3 ARG A 37 10.074 -9.359 7.864 1.00 0.00 H new ATOM 0 HD2 ARG A 37 11.011 -7.207 7.789 1.00 0.00 H new ATOM 0 HD3 ARG A 37 9.606 -6.453 8.517 1.00 0.00 H new ATOM 0 HE ARG A 37 11.048 -8.336 10.270 1.00 0.00 H new ATOM 0 HH11 ARG A 37 10.628 -5.008 9.169 1.00 0.00 H new ATOM 0 HH12 ARG A 37 11.359 -4.313 10.619 1.00 0.00 H new ATOM 0 HH21 ARG A 37 11.986 -7.437 12.131 1.00 0.00 H new ATOM 0 HH22 ARG A 37 12.125 -5.683 12.290 1.00 0.00 H new ATOM 559 N GLU A 38 5.562 -9.496 5.386 1.00 0.00 N ATOM 560 CA GLU A 38 4.247 -9.116 4.882 1.00 0.00 C ATOM 561 C GLU A 38 4.097 -7.598 4.846 1.00 0.00 C ATOM 562 O GLU A 38 3.139 -7.044 5.386 1.00 0.00 O ATOM 563 CB GLU A 38 3.147 -9.728 5.752 1.00 0.00 C ATOM 564 CG GLU A 38 3.148 -11.247 5.754 1.00 0.00 C ATOM 565 CD GLU A 38 2.338 -11.829 6.896 1.00 0.00 C ATOM 566 OE1 GLU A 38 2.458 -11.317 8.029 1.00 0.00 O ATOM 567 OE2 GLU A 38 1.585 -12.796 6.658 1.00 0.00 O ATOM 0 H GLU A 38 6.062 -10.163 4.799 1.00 0.00 H new ATOM 0 HA GLU A 38 4.151 -9.498 3.866 1.00 0.00 H new ATOM 0 HB2 GLU A 38 3.264 -9.372 6.775 1.00 0.00 H new ATOM 0 HB3 GLU A 38 2.178 -9.374 5.400 1.00 0.00 H new ATOM 0 HG2 GLU A 38 2.746 -11.608 4.807 1.00 0.00 H new ATOM 0 HG3 GLU A 38 4.175 -11.606 5.822 1.00 0.00 H new ATOM 574 N VAL A 39 5.051 -6.929 4.206 1.00 0.00 N ATOM 575 CA VAL A 39 5.025 -5.475 4.098 1.00 0.00 C ATOM 576 C VAL A 39 5.196 -5.028 2.651 1.00 0.00 C ATOM 577 O VAL A 39 5.361 -5.853 1.751 1.00 0.00 O ATOM 578 CB VAL A 39 6.129 -4.829 4.957 1.00 0.00 C ATOM 579 CG1 VAL A 39 6.297 -5.584 6.267 1.00 0.00 C ATOM 580 CG2 VAL A 39 7.441 -4.781 4.188 1.00 0.00 C ATOM 0 H VAL A 39 5.852 -7.371 3.754 1.00 0.00 H new ATOM 0 HA VAL A 39 4.052 -5.148 4.463 1.00 0.00 H new ATOM 0 HB VAL A 39 5.833 -3.806 5.190 1.00 0.00 H new ATOM 0 HG11 VAL A 39 7.081 -5.113 6.860 1.00 0.00 H new ATOM 0 HG12 VAL A 39 5.359 -5.562 6.822 1.00 0.00 H new ATOM 0 HG13 VAL A 39 6.571 -6.618 6.058 1.00 0.00 H new ATOM 0 HG21 VAL A 39 8.210 -4.322 4.809 1.00 0.00 H new ATOM 0 HG22 VAL A 39 7.745 -5.794 3.923 1.00 0.00 H new ATOM 0 HG23 VAL A 39 7.309 -4.193 3.280 1.00 0.00 H new ATOM 590 N CYS A 40 5.154 -3.719 2.433 1.00 0.00 N ATOM 591 CA CYS A 40 5.304 -3.161 1.094 1.00 0.00 C ATOM 592 C CYS A 40 5.942 -1.777 1.149 1.00 0.00 C ATOM 593 O CYS A 40 5.390 -0.850 1.746 1.00 0.00 O ATOM 594 CB CYS A 40 3.945 -3.082 0.397 1.00 0.00 C ATOM 595 SG CYS A 40 3.196 -4.691 0.054 1.00 0.00 S ATOM 0 H CYS A 40 5.017 -3.024 3.167 1.00 0.00 H new ATOM 0 HA CYS A 40 5.959 -3.820 0.524 1.00 0.00 H new ATOM 0 HB2 CYS A 40 3.263 -2.501 1.018 1.00 0.00 H new ATOM 0 HB3 CYS A 40 4.061 -2.540 -0.542 1.00 0.00 H new ATOM 0 HG CYS A 40 2.985 -5.319 1.173 1.00 0.00 H new ATOM 601 N LEU A 41 7.107 -1.643 0.526 1.00 0.00 N ATOM 602 CA LEU A 41 7.822 -0.371 0.505 1.00 0.00 C ATOM 603 C LEU A 41 7.105 0.642 -0.380 1.00 0.00 C ATOM 604 O LEU A 41 7.132 0.540 -1.607 1.00 0.00 O ATOM 605 CB LEU A 41 9.254 -0.577 0.008 1.00 0.00 C ATOM 606 CG LEU A 41 10.266 0.496 0.412 1.00 0.00 C ATOM 607 CD1 LEU A 41 10.923 0.138 1.736 1.00 0.00 C ATOM 608 CD2 LEU A 41 11.316 0.676 -0.675 1.00 0.00 C ATOM 0 H LEU A 41 7.577 -2.399 0.028 1.00 0.00 H new ATOM 0 HA LEU A 41 7.850 0.019 1.522 1.00 0.00 H new ATOM 0 HB2 LEU A 41 9.610 -1.540 0.375 1.00 0.00 H new ATOM 0 HB3 LEU A 41 9.234 -0.638 -1.080 1.00 0.00 H new ATOM 0 HG LEU A 41 9.735 1.440 0.536 1.00 0.00 H new ATOM 0 HD11 LEU A 41 11.640 0.913 2.008 1.00 0.00 H new ATOM 0 HD12 LEU A 41 10.161 0.061 2.511 1.00 0.00 H new ATOM 0 HD13 LEU A 41 11.440 -0.817 1.639 1.00 0.00 H new ATOM 0 HD21 LEU A 41 12.028 1.443 -0.370 1.00 0.00 H new ATOM 0 HD22 LEU A 41 11.843 -0.265 -0.832 1.00 0.00 H new ATOM 0 HD23 LEU A 41 10.831 0.979 -1.603 1.00 0.00 H new ATOM 620 N VAL A 42 6.466 1.623 0.250 1.00 0.00 N ATOM 621 CA VAL A 42 5.744 2.658 -0.481 1.00 0.00 C ATOM 622 C VAL A 42 6.424 4.014 -0.329 1.00 0.00 C ATOM 623 O VAL A 42 6.965 4.332 0.730 1.00 0.00 O ATOM 624 CB VAL A 42 4.285 2.771 0.000 1.00 0.00 C ATOM 625 CG1 VAL A 42 3.521 3.779 -0.845 1.00 0.00 C ATOM 626 CG2 VAL A 42 3.606 1.410 -0.034 1.00 0.00 C ATOM 0 H VAL A 42 6.434 1.723 1.265 1.00 0.00 H new ATOM 0 HA VAL A 42 5.751 2.367 -1.531 1.00 0.00 H new ATOM 0 HB VAL A 42 4.287 3.125 1.031 1.00 0.00 H new ATOM 0 HG11 VAL A 42 2.492 3.845 -0.491 1.00 0.00 H new ATOM 0 HG12 VAL A 42 3.997 4.756 -0.764 1.00 0.00 H new ATOM 0 HG13 VAL A 42 3.526 3.458 -1.887 1.00 0.00 H new ATOM 0 HG21 VAL A 42 2.576 1.509 0.309 1.00 0.00 H new ATOM 0 HG22 VAL A 42 3.614 1.025 -1.054 1.00 0.00 H new ATOM 0 HG23 VAL A 42 4.141 0.720 0.618 1.00 0.00 H new ATOM 636 N GLN A 43 6.392 4.809 -1.394 1.00 0.00 N ATOM 637 CA GLN A 43 7.006 6.131 -1.378 1.00 0.00 C ATOM 638 C GLN A 43 5.948 7.221 -1.247 1.00 0.00 C ATOM 639 O GLN A 43 4.788 7.021 -1.607 1.00 0.00 O ATOM 640 CB GLN A 43 7.827 6.351 -2.651 1.00 0.00 C ATOM 641 CG GLN A 43 8.310 7.781 -2.823 1.00 0.00 C ATOM 642 CD GLN A 43 9.352 7.917 -3.916 1.00 0.00 C ATOM 643 OE1 GLN A 43 10.048 6.957 -4.249 1.00 0.00 O ATOM 644 NE2 GLN A 43 9.466 9.113 -4.481 1.00 0.00 N ATOM 0 H GLN A 43 5.948 4.561 -2.278 1.00 0.00 H new ATOM 0 HA GLN A 43 7.667 6.186 -0.513 1.00 0.00 H new ATOM 0 HB2 GLN A 43 8.689 5.684 -2.637 1.00 0.00 H new ATOM 0 HB3 GLN A 43 7.223 6.074 -3.515 1.00 0.00 H new ATOM 0 HG2 GLN A 43 7.460 8.422 -3.055 1.00 0.00 H new ATOM 0 HG3 GLN A 43 8.729 8.135 -1.881 1.00 0.00 H new ATOM 0 HE21 GLN A 43 8.869 9.881 -4.174 1.00 0.00 H new ATOM 0 HE22 GLN A 43 10.151 9.264 -5.222 1.00 0.00 H new ATOM 653 N PHE A 44 6.355 8.375 -0.728 1.00 0.00 N ATOM 654 CA PHE A 44 5.442 9.497 -0.548 1.00 0.00 C ATOM 655 C PHE A 44 5.847 10.675 -1.429 1.00 0.00 C ATOM 656 O PHE A 44 6.980 10.748 -1.903 1.00 0.00 O ATOM 657 CB PHE A 44 5.415 9.929 0.920 1.00 0.00 C ATOM 658 CG PHE A 44 5.148 8.799 1.873 1.00 0.00 C ATOM 659 CD1 PHE A 44 4.099 7.921 1.652 1.00 0.00 C ATOM 660 CD2 PHE A 44 5.948 8.613 2.989 1.00 0.00 C ATOM 661 CE1 PHE A 44 3.851 6.881 2.527 1.00 0.00 C ATOM 662 CE2 PHE A 44 5.705 7.575 3.868 1.00 0.00 C ATOM 663 CZ PHE A 44 4.656 6.707 3.636 1.00 0.00 C ATOM 0 H PHE A 44 7.312 8.557 -0.425 1.00 0.00 H new ATOM 0 HA PHE A 44 4.444 9.172 -0.843 1.00 0.00 H new ATOM 0 HB2 PHE A 44 6.370 10.389 1.173 1.00 0.00 H new ATOM 0 HB3 PHE A 44 4.649 10.693 1.051 1.00 0.00 H new ATOM 0 HD1 PHE A 44 3.468 8.051 0.785 1.00 0.00 H new ATOM 0 HD2 PHE A 44 6.771 9.287 3.174 1.00 0.00 H new ATOM 0 HE1 PHE A 44 3.029 6.205 2.344 1.00 0.00 H new ATOM 0 HE2 PHE A 44 6.335 7.443 4.735 1.00 0.00 H new ATOM 0 HZ PHE A 44 4.465 5.894 4.320 1.00 0.00 H new ATOM 673 N GLU A 45 4.911 11.595 -1.644 1.00 0.00 N ATOM 674 CA GLU A 45 5.170 12.768 -2.469 1.00 0.00 C ATOM 675 C GLU A 45 6.433 13.489 -2.009 1.00 0.00 C ATOM 676 O GLU A 45 7.032 14.258 -2.762 1.00 0.00 O ATOM 677 CB GLU A 45 3.977 13.726 -2.422 1.00 0.00 C ATOM 678 CG GLU A 45 2.702 13.140 -3.005 1.00 0.00 C ATOM 679 CD GLU A 45 2.747 13.036 -4.517 1.00 0.00 C ATOM 680 OE1 GLU A 45 2.784 14.091 -5.184 1.00 0.00 O ATOM 681 OE2 GLU A 45 2.744 11.899 -5.034 1.00 0.00 O ATOM 0 H GLU A 45 3.968 11.550 -1.258 1.00 0.00 H new ATOM 0 HA GLU A 45 5.317 12.433 -3.496 1.00 0.00 H new ATOM 0 HB2 GLU A 45 3.794 14.014 -1.387 1.00 0.00 H new ATOM 0 HB3 GLU A 45 4.231 14.636 -2.966 1.00 0.00 H new ATOM 0 HG2 GLU A 45 2.535 12.150 -2.581 1.00 0.00 H new ATOM 0 HG3 GLU A 45 1.854 13.760 -2.712 1.00 0.00 H new ATOM 688 N ASP A 46 6.832 13.236 -0.767 1.00 0.00 N ATOM 689 CA ASP A 46 8.025 13.860 -0.205 1.00 0.00 C ATOM 690 C ASP A 46 9.236 12.943 -0.346 1.00 0.00 C ATOM 691 O ASP A 46 10.011 12.773 0.595 1.00 0.00 O ATOM 692 CB ASP A 46 7.800 14.205 1.268 1.00 0.00 C ATOM 693 CG ASP A 46 8.744 15.284 1.760 1.00 0.00 C ATOM 694 OD1 ASP A 46 8.946 16.275 1.028 1.00 0.00 O ATOM 695 OD2 ASP A 46 9.281 15.138 2.878 1.00 0.00 O ATOM 0 H ASP A 46 6.347 12.604 -0.130 1.00 0.00 H new ATOM 0 HA ASP A 46 8.220 14.778 -0.760 1.00 0.00 H new ATOM 0 HB2 ASP A 46 6.771 14.535 1.408 1.00 0.00 H new ATOM 0 HB3 ASP A 46 7.932 13.308 1.873 1.00 0.00 H new ATOM 700 N ASP A 47 9.390 12.353 -1.527 1.00 0.00 N ATOM 701 CA ASP A 47 10.507 11.453 -1.791 1.00 0.00 C ATOM 702 C ASP A 47 10.802 10.582 -0.575 1.00 0.00 C ATOM 703 O ASP A 47 11.928 10.122 -0.386 1.00 0.00 O ATOM 704 CB ASP A 47 11.753 12.252 -2.177 1.00 0.00 C ATOM 705 CG ASP A 47 12.139 13.268 -1.120 1.00 0.00 C ATOM 706 OD1 ASP A 47 12.469 12.852 0.010 1.00 0.00 O ATOM 707 OD2 ASP A 47 12.111 14.479 -1.423 1.00 0.00 O ATOM 0 H ASP A 47 8.756 12.482 -2.316 1.00 0.00 H new ATOM 0 HA ASP A 47 10.230 10.803 -2.621 1.00 0.00 H new ATOM 0 HB2 ASP A 47 12.585 11.567 -2.339 1.00 0.00 H new ATOM 0 HB3 ASP A 47 11.574 12.765 -3.122 1.00 0.00 H new ATOM 712 N SER A 48 9.783 10.359 0.249 1.00 0.00 N ATOM 713 CA SER A 48 9.934 9.546 1.450 1.00 0.00 C ATOM 714 C SER A 48 9.570 8.091 1.172 1.00 0.00 C ATOM 715 O SER A 48 8.395 7.748 1.046 1.00 0.00 O ATOM 716 CB SER A 48 9.057 10.096 2.577 1.00 0.00 C ATOM 717 OG SER A 48 9.666 11.215 3.197 1.00 0.00 O ATOM 0 H SER A 48 8.844 10.730 0.107 1.00 0.00 H new ATOM 0 HA SER A 48 10.979 9.588 1.758 1.00 0.00 H new ATOM 0 HB2 SER A 48 8.084 10.382 2.178 1.00 0.00 H new ATOM 0 HB3 SER A 48 8.881 9.317 3.318 1.00 0.00 H new ATOM 0 HG SER A 48 9.896 11.881 2.516 1.00 0.00 H new ATOM 723 N GLN A 49 10.588 7.241 1.076 1.00 0.00 N ATOM 724 CA GLN A 49 10.376 5.823 0.811 1.00 0.00 C ATOM 725 C GLN A 49 10.653 4.989 2.058 1.00 0.00 C ATOM 726 O GLN A 49 11.774 4.968 2.567 1.00 0.00 O ATOM 727 CB GLN A 49 11.272 5.358 -0.338 1.00 0.00 C ATOM 728 CG GLN A 49 11.442 6.395 -1.435 1.00 0.00 C ATOM 729 CD GLN A 49 12.402 5.946 -2.519 1.00 0.00 C ATOM 730 OE1 GLN A 49 12.857 4.802 -2.526 1.00 0.00 O ATOM 731 NE2 GLN A 49 12.714 6.847 -3.444 1.00 0.00 N ATOM 0 H GLN A 49 11.567 7.510 1.178 1.00 0.00 H new ATOM 0 HA GLN A 49 9.333 5.684 0.528 1.00 0.00 H new ATOM 0 HB2 GLN A 49 12.253 5.098 0.060 1.00 0.00 H new ATOM 0 HB3 GLN A 49 10.852 4.450 -0.770 1.00 0.00 H new ATOM 0 HG2 GLN A 49 10.471 6.609 -1.881 1.00 0.00 H new ATOM 0 HG3 GLN A 49 11.804 7.325 -0.997 1.00 0.00 H new ATOM 0 HE21 GLN A 49 12.313 7.784 -3.399 1.00 0.00 H new ATOM 0 HE22 GLN A 49 13.354 6.602 -4.199 1.00 0.00 H new ATOM 740 N PHE A 50 9.624 4.304 2.546 1.00 0.00 N ATOM 741 CA PHE A 50 9.756 3.469 3.735 1.00 0.00 C ATOM 742 C PHE A 50 8.984 2.164 3.571 1.00 0.00 C ATOM 743 O PHE A 50 8.321 1.944 2.556 1.00 0.00 O ATOM 744 CB PHE A 50 9.255 4.220 4.970 1.00 0.00 C ATOM 745 CG PHE A 50 9.873 3.744 6.253 1.00 0.00 C ATOM 746 CD1 PHE A 50 11.226 3.921 6.494 1.00 0.00 C ATOM 747 CD2 PHE A 50 9.101 3.119 7.219 1.00 0.00 C ATOM 748 CE1 PHE A 50 11.797 3.483 7.673 1.00 0.00 C ATOM 749 CE2 PHE A 50 9.666 2.679 8.401 1.00 0.00 C ATOM 750 CZ PHE A 50 11.016 2.862 8.629 1.00 0.00 C ATOM 0 H PHE A 50 8.690 4.310 2.137 1.00 0.00 H new ATOM 0 HA PHE A 50 10.812 3.232 3.867 1.00 0.00 H new ATOM 0 HB2 PHE A 50 9.463 5.283 4.848 1.00 0.00 H new ATOM 0 HB3 PHE A 50 8.172 4.113 5.036 1.00 0.00 H new ATOM 0 HD1 PHE A 50 11.841 4.407 5.751 1.00 0.00 H new ATOM 0 HD2 PHE A 50 8.045 2.974 7.046 1.00 0.00 H new ATOM 0 HE1 PHE A 50 12.853 3.626 7.848 1.00 0.00 H new ATOM 0 HE2 PHE A 50 9.053 2.193 9.145 1.00 0.00 H new ATOM 0 HZ PHE A 50 11.460 2.521 9.552 1.00 0.00 H new ATOM 760 N LEU A 51 9.075 1.300 4.576 1.00 0.00 N ATOM 761 CA LEU A 51 8.385 0.015 4.545 1.00 0.00 C ATOM 762 C LEU A 51 7.014 0.116 5.205 1.00 0.00 C ATOM 763 O LEU A 51 6.909 0.294 6.419 1.00 0.00 O ATOM 764 CB LEU A 51 9.225 -1.054 5.247 1.00 0.00 C ATOM 765 CG LEU A 51 10.211 -1.820 4.365 1.00 0.00 C ATOM 766 CD1 LEU A 51 11.142 -2.668 5.218 1.00 0.00 C ATOM 767 CD2 LEU A 51 9.465 -2.689 3.362 1.00 0.00 C ATOM 0 H LEU A 51 9.620 1.466 5.422 1.00 0.00 H new ATOM 0 HA LEU A 51 8.245 -0.269 3.502 1.00 0.00 H new ATOM 0 HB2 LEU A 51 9.784 -0.577 6.052 1.00 0.00 H new ATOM 0 HB3 LEU A 51 8.549 -1.773 5.710 1.00 0.00 H new ATOM 0 HG LEU A 51 10.813 -1.098 3.814 1.00 0.00 H new ATOM 0 HD11 LEU A 51 11.837 -3.206 4.573 1.00 0.00 H new ATOM 0 HD12 LEU A 51 11.701 -2.024 5.897 1.00 0.00 H new ATOM 0 HD13 LEU A 51 10.556 -3.382 5.796 1.00 0.00 H new ATOM 0 HD21 LEU A 51 10.182 -3.227 2.742 1.00 0.00 H new ATOM 0 HD22 LEU A 51 8.838 -3.404 3.895 1.00 0.00 H new ATOM 0 HD23 LEU A 51 8.840 -2.059 2.729 1.00 0.00 H new ATOM 779 N VAL A 52 5.964 0.000 4.398 1.00 0.00 N ATOM 780 CA VAL A 52 4.599 0.076 4.904 1.00 0.00 C ATOM 781 C VAL A 52 3.942 -1.300 4.921 1.00 0.00 C ATOM 782 O VAL A 52 3.808 -1.949 3.882 1.00 0.00 O ATOM 783 CB VAL A 52 3.739 1.033 4.058 1.00 0.00 C ATOM 784 CG1 VAL A 52 2.376 1.237 4.702 1.00 0.00 C ATOM 785 CG2 VAL A 52 4.452 2.363 3.868 1.00 0.00 C ATOM 0 H VAL A 52 6.033 -0.147 3.391 1.00 0.00 H new ATOM 0 HA VAL A 52 4.660 0.459 5.923 1.00 0.00 H new ATOM 0 HB VAL A 52 3.587 0.585 3.076 1.00 0.00 H new ATOM 0 HG11 VAL A 52 1.782 1.916 4.090 1.00 0.00 H new ATOM 0 HG12 VAL A 52 1.864 0.278 4.781 1.00 0.00 H new ATOM 0 HG13 VAL A 52 2.504 1.663 5.697 1.00 0.00 H new ATOM 0 HG21 VAL A 52 3.830 3.027 3.268 1.00 0.00 H new ATOM 0 HG22 VAL A 52 4.636 2.819 4.841 1.00 0.00 H new ATOM 0 HG23 VAL A 52 5.402 2.197 3.359 1.00 0.00 H new ATOM 795 N LEU A 53 3.533 -1.740 6.106 1.00 0.00 N ATOM 796 CA LEU A 53 2.889 -3.040 6.258 1.00 0.00 C ATOM 797 C LEU A 53 1.806 -3.238 5.203 1.00 0.00 C ATOM 798 O LEU A 53 1.460 -2.310 4.472 1.00 0.00 O ATOM 799 CB LEU A 53 2.284 -3.170 7.657 1.00 0.00 C ATOM 800 CG LEU A 53 3.279 -3.219 8.817 1.00 0.00 C ATOM 801 CD1 LEU A 53 2.564 -3.014 10.143 1.00 0.00 C ATOM 802 CD2 LEU A 53 4.036 -4.539 8.815 1.00 0.00 C ATOM 0 H LEU A 53 3.636 -1.216 6.975 1.00 0.00 H new ATOM 0 HA LEU A 53 3.647 -3.812 6.123 1.00 0.00 H new ATOM 0 HB2 LEU A 53 1.609 -2.329 7.819 1.00 0.00 H new ATOM 0 HB3 LEU A 53 1.678 -4.075 7.686 1.00 0.00 H new ATOM 0 HG LEU A 53 3.999 -2.411 8.688 1.00 0.00 H new ATOM 0 HD11 LEU A 53 3.288 -3.052 10.957 1.00 0.00 H new ATOM 0 HD12 LEU A 53 2.069 -2.043 10.143 1.00 0.00 H new ATOM 0 HD13 LEU A 53 1.821 -3.800 10.281 1.00 0.00 H new ATOM 0 HD21 LEU A 53 4.740 -4.556 9.647 1.00 0.00 H new ATOM 0 HD22 LEU A 53 3.330 -5.363 8.919 1.00 0.00 H new ATOM 0 HD23 LEU A 53 4.581 -4.644 7.877 1.00 0.00 H new ATOM 814 N TRP A 54 1.273 -4.453 5.130 1.00 0.00 N ATOM 815 CA TRP A 54 0.227 -4.772 4.165 1.00 0.00 C ATOM 816 C TRP A 54 -1.120 -4.221 4.620 1.00 0.00 C ATOM 817 O TRP A 54 -1.893 -3.702 3.815 1.00 0.00 O ATOM 818 CB TRP A 54 0.132 -6.286 3.968 1.00 0.00 C ATOM 819 CG TRP A 54 1.184 -6.832 3.051 1.00 0.00 C ATOM 820 CD1 TRP A 54 2.305 -6.187 2.612 1.00 0.00 C ATOM 821 CD2 TRP A 54 1.212 -8.136 2.458 1.00 0.00 C ATOM 822 NE1 TRP A 54 3.027 -7.010 1.783 1.00 0.00 N ATOM 823 CE2 TRP A 54 2.379 -8.212 1.673 1.00 0.00 C ATOM 824 CE3 TRP A 54 0.366 -9.246 2.517 1.00 0.00 C ATOM 825 CZ2 TRP A 54 2.718 -9.354 0.953 1.00 0.00 C ATOM 826 CZ3 TRP A 54 0.703 -10.379 1.801 1.00 0.00 C ATOM 827 CH2 TRP A 54 1.871 -10.426 1.028 1.00 0.00 C ATOM 0 H TRP A 54 1.548 -5.233 5.727 1.00 0.00 H new ATOM 0 HA TRP A 54 0.488 -4.304 3.216 1.00 0.00 H new ATOM 0 HB2 TRP A 54 0.214 -6.777 4.937 1.00 0.00 H new ATOM 0 HB3 TRP A 54 -0.852 -6.532 3.568 1.00 0.00 H new ATOM 0 HD1 TRP A 54 2.583 -5.178 2.878 1.00 0.00 H new ATOM 0 HE1 TRP A 54 3.904 -6.766 1.323 1.00 0.00 H new ATOM 0 HE3 TRP A 54 -0.535 -9.219 3.111 1.00 0.00 H new ATOM 0 HZ2 TRP A 54 3.617 -9.393 0.356 1.00 0.00 H new ATOM 0 HZ3 TRP A 54 0.055 -11.243 1.838 1.00 0.00 H new ATOM 0 HH2 TRP A 54 2.107 -11.326 0.480 1.00 0.00 H new ATOM 838 N LYS A 55 -1.394 -4.336 5.915 1.00 0.00 N ATOM 839 CA LYS A 55 -2.647 -3.847 6.478 1.00 0.00 C ATOM 840 C LYS A 55 -2.733 -2.327 6.380 1.00 0.00 C ATOM 841 O LYS A 55 -3.671 -1.786 5.795 1.00 0.00 O ATOM 842 CB LYS A 55 -2.777 -4.282 7.940 1.00 0.00 C ATOM 843 CG LYS A 55 -1.602 -3.863 8.806 1.00 0.00 C ATOM 844 CD LYS A 55 -1.396 -4.821 9.968 1.00 0.00 C ATOM 845 CE LYS A 55 -0.457 -5.957 9.594 1.00 0.00 C ATOM 846 NZ LYS A 55 -0.762 -7.201 10.353 1.00 0.00 N ATOM 0 H LYS A 55 -0.765 -4.764 6.595 1.00 0.00 H new ATOM 0 HA LYS A 55 -3.466 -4.277 5.902 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -3.692 -3.861 8.356 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -2.878 -5.367 7.980 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -0.697 -3.825 8.200 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -1.771 -2.857 9.189 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -0.990 -4.278 10.821 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -2.357 -5.230 10.279 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -0.535 -6.155 8.525 1.00 0.00 H new ATOM 0 HE3 LYS A 55 0.572 -5.656 9.788 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -0.100 -7.952 10.070 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -0.663 -7.019 11.372 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -1.736 -7.503 10.148 1.00 0.00 H new ATOM 860 N ASP A 56 -1.747 -1.646 6.953 1.00 0.00 N ATOM 861 CA ASP A 56 -1.710 -0.188 6.927 1.00 0.00 C ATOM 862 C ASP A 56 -2.108 0.341 5.553 1.00 0.00 C ATOM 863 O ASP A 56 -2.797 1.356 5.445 1.00 0.00 O ATOM 864 CB ASP A 56 -0.313 0.314 7.296 1.00 0.00 C ATOM 865 CG ASP A 56 0.059 -0.007 8.730 1.00 0.00 C ATOM 866 OD1 ASP A 56 -0.861 -0.152 9.563 1.00 0.00 O ATOM 867 OD2 ASP A 56 1.269 -0.114 9.020 1.00 0.00 O ATOM 0 H ASP A 56 -0.963 -2.079 7.441 1.00 0.00 H new ATOM 0 HA ASP A 56 -2.426 0.183 7.660 1.00 0.00 H new ATOM 0 HB2 ASP A 56 0.420 -0.134 6.625 1.00 0.00 H new ATOM 0 HB3 ASP A 56 -0.266 1.392 7.145 1.00 0.00 H new ATOM 872 N ILE A 57 -1.670 -0.351 4.508 1.00 0.00 N ATOM 873 CA ILE A 57 -1.981 0.049 3.142 1.00 0.00 C ATOM 874 C ILE A 57 -3.461 -0.152 2.833 1.00 0.00 C ATOM 875 O ILE A 57 -4.109 -1.034 3.397 1.00 0.00 O ATOM 876 CB ILE A 57 -1.144 -0.740 2.118 1.00 0.00 C ATOM 877 CG1 ILE A 57 0.348 -0.483 2.341 1.00 0.00 C ATOM 878 CG2 ILE A 57 -1.546 -0.363 0.701 1.00 0.00 C ATOM 879 CD1 ILE A 57 1.228 -1.648 1.945 1.00 0.00 C ATOM 0 H ILE A 57 -1.098 -1.192 4.581 1.00 0.00 H new ATOM 0 HA ILE A 57 -1.735 1.108 3.061 1.00 0.00 H new ATOM 0 HB ILE A 57 -1.335 -1.804 2.257 1.00 0.00 H new ATOM 0 HG12 ILE A 57 0.646 0.397 1.771 1.00 0.00 H new ATOM 0 HG13 ILE A 57 0.515 -0.253 3.393 1.00 0.00 H new ATOM 0 HG21 ILE A 57 -0.945 -0.929 -0.011 1.00 0.00 H new ATOM 0 HG22 ILE A 57 -2.601 -0.592 0.549 1.00 0.00 H new ATOM 0 HG23 ILE A 57 -1.381 0.703 0.547 1.00 0.00 H new ATOM 0 HD11 ILE A 57 2.272 -1.395 2.130 1.00 0.00 H new ATOM 0 HD12 ILE A 57 0.957 -2.525 2.533 1.00 0.00 H new ATOM 0 HD13 ILE A 57 1.090 -1.865 0.886 1.00 0.00 H new ATOM 891 N SER A 58 -3.990 0.672 1.934 1.00 0.00 N ATOM 892 CA SER A 58 -5.394 0.586 1.551 1.00 0.00 C ATOM 893 C SER A 58 -5.543 0.558 0.033 1.00 0.00 C ATOM 894 O SER A 58 -4.813 1.224 -0.700 1.00 0.00 O ATOM 895 CB SER A 58 -6.175 1.767 2.130 1.00 0.00 C ATOM 896 OG SER A 58 -7.548 1.449 2.275 1.00 0.00 O ATOM 0 H SER A 58 -3.467 1.407 1.457 1.00 0.00 H new ATOM 0 HA SER A 58 -5.799 -0.342 1.955 1.00 0.00 H new ATOM 0 HB2 SER A 58 -5.758 2.043 3.099 1.00 0.00 H new ATOM 0 HB3 SER A 58 -6.066 2.634 1.478 1.00 0.00 H new ATOM 0 HG SER A 58 -8.025 2.220 2.648 1.00 0.00 H new ATOM 902 N PRO A 59 -6.513 -0.233 -0.451 1.00 0.00 N ATOM 903 CA PRO A 59 -6.782 -0.368 -1.886 1.00 0.00 C ATOM 904 C PRO A 59 -7.381 0.900 -2.485 1.00 0.00 C ATOM 905 O PRO A 59 -8.426 1.374 -2.039 1.00 0.00 O ATOM 906 CB PRO A 59 -7.789 -1.518 -1.951 1.00 0.00 C ATOM 907 CG PRO A 59 -8.461 -1.509 -0.622 1.00 0.00 C ATOM 908 CD PRO A 59 -7.421 -1.056 0.365 1.00 0.00 C ATOM 0 HA PRO A 59 -5.871 -0.549 -2.457 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -8.506 -1.371 -2.758 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -7.291 -2.470 -2.136 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -9.318 -0.835 -0.623 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -8.835 -2.501 -0.367 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -7.863 -0.481 1.179 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -6.901 -1.901 0.817 1.00 0.00 H new