USER MOD reduce.3.24.130724 H: found=0, std=0, add=467, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 468 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 19 TYR OH : rot 180:sc= 0 USER MOD Set 1.2: A 23 GLN : amide:sc= -0.155 X(o=-0.16,f=-0.0063) USER MOD Single : A 16 ASN : amide:sc= -0.425 X(o=-0.42,f=-0.3) USER MOD Single : A 18 TYR OH : rot -121:sc= 0.941 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 CYS SG : rot 102:sc= -0.128 USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 TYR OH : rot 180:sc= 0 USER MOD Single : A 64 MET CE :methyl -144:sc= -2.35! (180deg=-3.02!) USER MOD Single : A 72 GLN : amide:sc= -0.275 X(o=-0.27,f=-0.27) USER MOD ----------------------------------------------------------------- ATOM 202 N ASN A 16 -1.542 1.108 -6.299 1.00 0.00 N ATOM 203 CA ASN A 16 -0.580 1.999 -5.661 1.00 0.00 C ATOM 204 C ASN A 16 -0.356 1.603 -4.204 1.00 0.00 C ATOM 205 O ASN A 16 -1.115 0.814 -3.641 1.00 0.00 O ATOM 206 CB ASN A 16 -1.065 3.448 -5.739 1.00 0.00 C ATOM 207 CG ASN A 16 0.069 4.445 -5.593 1.00 0.00 C ATOM 208 OD1 ASN A 16 0.044 5.304 -4.712 1.00 0.00 O ATOM 209 ND2 ASN A 16 1.070 4.334 -6.458 1.00 0.00 N ATOM 0 HA ASN A 16 0.367 1.912 -6.193 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -1.567 3.610 -6.693 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -1.803 3.624 -4.957 1.00 0.00 H new ATOM 0 HD21 ASN A 16 1.861 4.977 -6.408 1.00 0.00 H new ATOM 0 HD22 ASN A 16 1.048 3.606 -7.172 1.00 0.00 H new ATOM 216 N ALA A 17 0.690 2.157 -3.600 1.00 0.00 N ATOM 217 CA ALA A 17 1.012 1.865 -2.209 1.00 0.00 C ATOM 218 C ALA A 17 -0.254 1.657 -1.384 1.00 0.00 C ATOM 219 O ALA A 17 -0.338 0.727 -0.582 1.00 0.00 O ATOM 220 CB ALA A 17 1.853 2.985 -1.615 1.00 0.00 C ATOM 0 H ALA A 17 1.329 2.811 -4.053 1.00 0.00 H new ATOM 0 HA ALA A 17 1.588 0.940 -2.182 1.00 0.00 H new ATOM 0 HB1 ALA A 17 2.086 2.753 -0.576 1.00 0.00 H new ATOM 0 HB2 ALA A 17 2.779 3.084 -2.181 1.00 0.00 H new ATOM 0 HB3 ALA A 17 1.297 3.922 -1.662 1.00 0.00 H new ATOM 226 N TYR A 18 -1.235 2.529 -1.586 1.00 0.00 N ATOM 227 CA TYR A 18 -2.496 2.442 -0.858 1.00 0.00 C ATOM 228 C TYR A 18 -3.150 1.079 -1.061 1.00 0.00 C ATOM 229 O TYR A 18 -3.493 0.393 -0.098 1.00 0.00 O ATOM 230 CB TYR A 18 -3.448 3.550 -1.313 1.00 0.00 C ATOM 231 CG TYR A 18 -4.663 3.707 -0.425 1.00 0.00 C ATOM 232 CD1 TYR A 18 -4.526 3.915 0.941 1.00 0.00 C ATOM 233 CD2 TYR A 18 -5.946 3.648 -0.954 1.00 0.00 C ATOM 234 CE1 TYR A 18 -5.633 4.058 1.755 1.00 0.00 C ATOM 235 CE2 TYR A 18 -7.058 3.791 -0.148 1.00 0.00 C ATOM 236 CZ TYR A 18 -6.897 3.995 1.206 1.00 0.00 C ATOM 237 OH TYR A 18 -8.002 4.138 2.015 1.00 0.00 O ATOM 0 H TYR A 18 -1.182 3.304 -2.247 1.00 0.00 H new ATOM 0 HA TYR A 18 -2.283 2.567 0.204 1.00 0.00 H new ATOM 0 HB2 TYR A 18 -2.905 4.495 -1.342 1.00 0.00 H new ATOM 0 HB3 TYR A 18 -3.777 3.340 -2.331 1.00 0.00 H new ATOM 0 HD1 TYR A 18 -3.538 3.966 1.374 1.00 0.00 H new ATOM 0 HD2 TYR A 18 -6.076 3.488 -2.014 1.00 0.00 H new ATOM 0 HE1 TYR A 18 -5.509 4.218 2.816 1.00 0.00 H new ATOM 0 HE2 TYR A 18 -8.048 3.743 -0.576 1.00 0.00 H new ATOM 0 HH TYR A 18 -8.559 3.334 1.954 1.00 0.00 H new ATOM 247 N TYR A 19 -3.317 0.693 -2.321 1.00 0.00 N ATOM 248 CA TYR A 19 -3.931 -0.588 -2.652 1.00 0.00 C ATOM 249 C TYR A 19 -3.249 -1.729 -1.904 1.00 0.00 C ATOM 250 O TYR A 19 -3.909 -2.560 -1.279 1.00 0.00 O ATOM 251 CB TYR A 19 -3.860 -0.837 -4.160 1.00 0.00 C ATOM 252 CG TYR A 19 -4.384 -2.193 -4.575 1.00 0.00 C ATOM 253 CD1 TYR A 19 -5.727 -2.378 -4.877 1.00 0.00 C ATOM 254 CD2 TYR A 19 -3.534 -3.289 -4.667 1.00 0.00 C ATOM 255 CE1 TYR A 19 -6.210 -3.616 -5.255 1.00 0.00 C ATOM 256 CE2 TYR A 19 -4.008 -4.530 -5.047 1.00 0.00 C ATOM 257 CZ TYR A 19 -5.347 -4.689 -5.340 1.00 0.00 C ATOM 258 OH TYR A 19 -5.824 -5.922 -5.718 1.00 0.00 O ATOM 0 H TYR A 19 -3.036 1.248 -3.129 1.00 0.00 H new ATOM 0 HA TYR A 19 -4.976 -0.551 -2.345 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -4.430 -0.063 -4.675 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.825 -0.741 -4.487 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -6.405 -1.540 -4.815 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -2.486 -3.169 -4.438 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -7.258 -3.743 -5.483 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -3.334 -5.371 -5.114 1.00 0.00 H new ATOM 0 HH TYR A 19 -5.087 -6.568 -5.729 1.00 0.00 H new ATOM 268 N PHE A 20 -1.922 -1.763 -1.973 1.00 0.00 N ATOM 269 CA PHE A 20 -1.147 -2.801 -1.303 1.00 0.00 C ATOM 270 C PHE A 20 -1.428 -2.806 0.197 1.00 0.00 C ATOM 271 O PHE A 20 -1.421 -3.857 0.838 1.00 0.00 O ATOM 272 CB PHE A 20 0.347 -2.594 -1.554 1.00 0.00 C ATOM 273 CG PHE A 20 0.845 -3.269 -2.799 1.00 0.00 C ATOM 274 CD1 PHE A 20 0.437 -2.836 -4.049 1.00 0.00 C ATOM 275 CD2 PHE A 20 1.723 -4.339 -2.719 1.00 0.00 C ATOM 276 CE1 PHE A 20 0.893 -3.455 -5.197 1.00 0.00 C ATOM 277 CE2 PHE A 20 2.184 -4.964 -3.863 1.00 0.00 C ATOM 278 CZ PHE A 20 1.769 -4.521 -5.104 1.00 0.00 C ATOM 0 H PHE A 20 -1.361 -1.083 -2.486 1.00 0.00 H new ATOM 0 HA PHE A 20 -1.446 -3.765 -1.714 1.00 0.00 H new ATOM 0 HB2 PHE A 20 0.551 -1.525 -1.623 1.00 0.00 H new ATOM 0 HB3 PHE A 20 0.907 -2.970 -0.698 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -0.247 -2.004 -4.128 1.00 0.00 H new ATOM 0 HD2 PHE A 20 2.051 -4.689 -1.751 1.00 0.00 H new ATOM 0 HE1 PHE A 20 0.566 -3.107 -6.166 1.00 0.00 H new ATOM 0 HE2 PHE A 20 2.867 -5.797 -3.787 1.00 0.00 H new ATOM 0 HZ PHE A 20 2.128 -5.006 -6.000 1.00 0.00 H new ATOM 288 N PHE A 21 -1.674 -1.623 0.751 1.00 0.00 N ATOM 289 CA PHE A 21 -1.954 -1.490 2.176 1.00 0.00 C ATOM 290 C PHE A 21 -3.334 -2.049 2.513 1.00 0.00 C ATOM 291 O PHE A 21 -3.497 -2.782 3.488 1.00 0.00 O ATOM 292 CB PHE A 21 -1.870 -0.021 2.598 1.00 0.00 C ATOM 293 CG PHE A 21 -2.362 0.230 3.994 1.00 0.00 C ATOM 294 CD1 PHE A 21 -1.598 -0.140 5.090 1.00 0.00 C ATOM 295 CD2 PHE A 21 -3.590 0.834 4.213 1.00 0.00 C ATOM 296 CE1 PHE A 21 -2.048 0.091 6.377 1.00 0.00 C ATOM 297 CE2 PHE A 21 -4.045 1.068 5.496 1.00 0.00 C ATOM 298 CZ PHE A 21 -3.273 0.694 6.580 1.00 0.00 C ATOM 0 H PHE A 21 -1.685 -0.743 0.235 1.00 0.00 H new ATOM 0 HA PHE A 21 -1.205 -2.062 2.724 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -0.835 0.312 2.521 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -2.452 0.583 1.902 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -0.640 -0.614 4.937 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -4.199 1.125 3.370 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -1.442 -0.200 7.222 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -5.003 1.542 5.652 1.00 0.00 H new ATOM 0 HZ PHE A 21 -3.628 0.873 7.584 1.00 0.00 H new ATOM 308 N VAL A 22 -4.324 -1.697 1.699 1.00 0.00 N ATOM 309 CA VAL A 22 -5.689 -2.163 1.909 1.00 0.00 C ATOM 310 C VAL A 22 -5.815 -3.651 1.602 1.00 0.00 C ATOM 311 O VAL A 22 -6.610 -4.357 2.221 1.00 0.00 O ATOM 312 CB VAL A 22 -6.690 -1.382 1.037 1.00 0.00 C ATOM 313 CG1 VAL A 22 -8.115 -1.819 1.338 1.00 0.00 C ATOM 314 CG2 VAL A 22 -6.526 0.115 1.249 1.00 0.00 C ATOM 0 H VAL A 22 -4.206 -1.090 0.888 1.00 0.00 H new ATOM 0 HA VAL A 22 -5.924 -1.991 2.959 1.00 0.00 H new ATOM 0 HB VAL A 22 -6.482 -1.602 -0.010 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -8.808 -1.256 0.712 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -8.221 -2.884 1.130 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -8.339 -1.631 2.388 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -7.241 0.651 0.625 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -6.706 0.356 2.297 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -5.513 0.412 0.977 1.00 0.00 H new ATOM 324 N GLN A 23 -5.026 -4.119 0.641 1.00 0.00 N ATOM 325 CA GLN A 23 -5.050 -5.524 0.250 1.00 0.00 C ATOM 326 C GLN A 23 -4.596 -6.417 1.401 1.00 0.00 C ATOM 327 O GLN A 23 -5.086 -7.533 1.561 1.00 0.00 O ATOM 328 CB GLN A 23 -4.156 -5.752 -0.971 1.00 0.00 C ATOM 329 CG GLN A 23 -4.471 -7.033 -1.725 1.00 0.00 C ATOM 330 CD GLN A 23 -3.366 -7.434 -2.682 1.00 0.00 C ATOM 331 OE1 GLN A 23 -3.598 -7.604 -3.879 1.00 0.00 O ATOM 332 NE2 GLN A 23 -2.155 -7.585 -2.158 1.00 0.00 N ATOM 0 H GLN A 23 -4.362 -3.547 0.119 1.00 0.00 H new ATOM 0 HA GLN A 23 -6.077 -5.786 -0.007 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -4.260 -4.906 -1.650 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -3.115 -5.776 -0.649 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -4.638 -7.839 -1.010 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -5.399 -6.904 -2.282 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -2.009 -7.434 -1.160 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -1.371 -7.852 -2.754 1.00 0.00 H new ATOM 341 N GLU A 24 -3.657 -5.916 2.197 1.00 0.00 N ATOM 342 CA GLU A 24 -3.137 -6.669 3.332 1.00 0.00 C ATOM 343 C GLU A 24 -4.004 -6.457 4.570 1.00 0.00 C ATOM 344 O GLU A 24 -3.672 -6.919 5.661 1.00 0.00 O ATOM 345 CB GLU A 24 -1.694 -6.255 3.629 1.00 0.00 C ATOM 346 CG GLU A 24 -0.676 -6.875 2.687 1.00 0.00 C ATOM 347 CD GLU A 24 -0.632 -8.387 2.789 1.00 0.00 C ATOM 348 OE1 GLU A 24 0.072 -8.901 3.683 1.00 0.00 O ATOM 349 OE2 GLU A 24 -1.300 -9.058 1.975 1.00 0.00 O ATOM 0 H GLU A 24 -3.241 -4.992 2.077 1.00 0.00 H new ATOM 0 HA GLU A 24 -3.158 -7.728 3.073 1.00 0.00 H new ATOM 0 HB2 GLU A 24 -1.617 -5.169 3.570 1.00 0.00 H new ATOM 0 HB3 GLU A 24 -1.448 -6.537 4.653 1.00 0.00 H new ATOM 0 HG2 GLU A 24 -0.914 -6.591 1.662 1.00 0.00 H new ATOM 0 HG3 GLU A 24 0.312 -6.471 2.908 1.00 0.00 H new ATOM 356 N LYS A 25 -5.116 -5.753 4.391 1.00 0.00 N ATOM 357 CA LYS A 25 -6.033 -5.478 5.492 1.00 0.00 C ATOM 358 C LYS A 25 -7.398 -6.107 5.232 1.00 0.00 C ATOM 359 O LYS A 25 -8.172 -6.338 6.161 1.00 0.00 O ATOM 360 CB LYS A 25 -6.184 -3.969 5.692 1.00 0.00 C ATOM 361 CG LYS A 25 -4.914 -3.287 6.168 1.00 0.00 C ATOM 362 CD LYS A 25 -4.734 -3.429 7.670 1.00 0.00 C ATOM 363 CE LYS A 25 -3.273 -3.298 8.073 1.00 0.00 C ATOM 364 NZ LYS A 25 -2.565 -4.607 8.020 1.00 0.00 N ATOM 0 H LYS A 25 -5.405 -5.362 3.494 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.616 -5.918 6.398 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -6.499 -3.516 4.752 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -6.978 -3.785 6.416 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -4.054 -3.718 5.655 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -4.946 -2.230 5.903 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -5.323 -2.668 8.181 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.116 -4.397 7.993 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -2.776 -2.589 7.411 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -3.209 -2.891 9.082 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -1.572 -4.476 8.301 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -3.024 -5.276 8.670 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -2.604 -4.984 7.051 1.00 0.00 H new ATOM 378 N ILE A 26 -7.686 -6.382 3.964 1.00 0.00 N ATOM 379 CA ILE A 26 -8.957 -6.987 3.584 1.00 0.00 C ATOM 380 C ILE A 26 -9.351 -8.094 4.556 1.00 0.00 C ATOM 381 O ILE A 26 -10.414 -8.059 5.178 1.00 0.00 O ATOM 382 CB ILE A 26 -8.900 -7.566 2.159 1.00 0.00 C ATOM 383 CG1 ILE A 26 -9.328 -6.510 1.137 1.00 0.00 C ATOM 384 CG2 ILE A 26 -9.784 -8.801 2.053 1.00 0.00 C ATOM 385 CD1 ILE A 26 -8.885 -6.821 -0.275 1.00 0.00 C ATOM 0 H ILE A 26 -7.057 -6.196 3.183 1.00 0.00 H new ATOM 0 HA ILE A 26 -9.706 -6.196 3.616 1.00 0.00 H new ATOM 0 HB ILE A 26 -7.872 -7.858 1.943 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -10.414 -6.417 1.156 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -8.920 -5.544 1.433 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -9.733 -9.199 1.040 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -9.438 -9.557 2.758 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -10.814 -8.532 2.286 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -9.223 -6.030 -0.945 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -7.797 -6.885 -0.309 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -9.315 -7.772 -0.590 1.00 0.00 H new ATOM 397 N PRO A 27 -8.475 -9.101 4.692 1.00 0.00 N ATOM 398 CA PRO A 27 -8.709 -10.237 5.589 1.00 0.00 C ATOM 399 C PRO A 27 -8.633 -9.841 7.060 1.00 0.00 C ATOM 400 O PRO A 27 -9.189 -10.518 7.924 1.00 0.00 O ATOM 401 CB PRO A 27 -7.578 -11.205 5.237 1.00 0.00 C ATOM 402 CG PRO A 27 -6.497 -10.341 4.687 1.00 0.00 C ATOM 403 CD PRO A 27 -7.190 -9.208 3.982 1.00 0.00 C ATOM 0 HA PRO A 27 -9.706 -10.659 5.460 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -7.238 -11.753 6.116 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -7.904 -11.945 4.506 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -5.852 -9.969 5.483 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -5.863 -10.900 3.998 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -6.617 -8.283 4.047 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -7.333 -9.421 2.923 1.00 0.00 H new ATOM 411 N GLU A 28 -7.940 -8.740 7.335 1.00 0.00 N ATOM 412 CA GLU A 28 -7.791 -8.254 8.702 1.00 0.00 C ATOM 413 C GLU A 28 -9.103 -7.669 9.218 1.00 0.00 C ATOM 414 O GLU A 28 -9.453 -7.834 10.387 1.00 0.00 O ATOM 415 CB GLU A 28 -6.686 -7.199 8.774 1.00 0.00 C ATOM 416 CG GLU A 28 -6.311 -6.807 10.193 1.00 0.00 C ATOM 417 CD GLU A 28 -5.502 -7.878 10.900 1.00 0.00 C ATOM 418 OE1 GLU A 28 -4.349 -8.120 10.486 1.00 0.00 O ATOM 419 OE2 GLU A 28 -6.022 -8.473 11.868 1.00 0.00 O ATOM 0 H GLU A 28 -7.474 -8.169 6.630 1.00 0.00 H new ATOM 0 HA GLU A 28 -7.518 -9.100 9.333 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -5.800 -7.578 8.264 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -7.009 -6.309 8.233 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -5.738 -5.880 10.170 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -7.219 -6.607 10.763 1.00 0.00 H new ATOM 426 N LEU A 29 -9.824 -6.983 8.338 1.00 0.00 N ATOM 427 CA LEU A 29 -11.098 -6.371 8.702 1.00 0.00 C ATOM 428 C LEU A 29 -12.214 -7.410 8.725 1.00 0.00 C ATOM 429 O LEU A 29 -13.104 -7.362 9.574 1.00 0.00 O ATOM 430 CB LEU A 29 -11.447 -5.251 7.722 1.00 0.00 C ATOM 431 CG LEU A 29 -10.516 -4.038 7.729 1.00 0.00 C ATOM 432 CD1 LEU A 29 -10.805 -3.135 6.540 1.00 0.00 C ATOM 433 CD2 LEU A 29 -10.656 -3.266 9.033 1.00 0.00 C ATOM 0 H LEU A 29 -9.548 -6.836 7.367 1.00 0.00 H new ATOM 0 HA LEU A 29 -10.998 -5.950 9.703 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -11.460 -5.668 6.715 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -12.459 -4.908 7.938 1.00 0.00 H new ATOM 0 HG LEU A 29 -9.489 -4.393 7.648 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -10.132 -2.277 6.562 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -10.653 -3.691 5.615 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -11.837 -2.788 6.589 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -9.986 -2.406 9.021 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -11.685 -2.923 9.144 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -10.398 -3.915 9.870 1.00 0.00 H new ATOM 445 N ARG A 30 -12.160 -8.350 7.785 1.00 0.00 N ATOM 446 CA ARG A 30 -13.166 -9.402 7.698 1.00 0.00 C ATOM 447 C ARG A 30 -13.335 -10.105 9.042 1.00 0.00 C ATOM 448 O ARG A 30 -14.442 -10.496 9.412 1.00 0.00 O ATOM 449 CB ARG A 30 -12.778 -10.419 6.622 1.00 0.00 C ATOM 450 CG ARG A 30 -13.303 -10.071 5.239 1.00 0.00 C ATOM 451 CD ARG A 30 -12.790 -11.044 4.189 1.00 0.00 C ATOM 452 NE ARG A 30 -13.721 -11.186 3.073 1.00 0.00 N ATOM 453 CZ ARG A 30 -14.751 -12.024 3.078 1.00 0.00 C ATOM 454 NH1 ARG A 30 -14.981 -12.791 4.136 1.00 0.00 N ATOM 455 NH2 ARG A 30 -15.554 -12.097 2.025 1.00 0.00 N ATOM 0 H ARG A 30 -11.431 -8.404 7.074 1.00 0.00 H new ATOM 0 HA ARG A 30 -14.116 -8.941 7.427 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -11.691 -10.495 6.581 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -13.156 -11.401 6.909 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -14.393 -10.085 5.248 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -12.999 -9.057 4.977 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -11.826 -10.699 3.815 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -12.623 -12.018 4.648 1.00 0.00 H new ATOM 0 HE ARG A 30 -13.572 -10.610 2.244 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -14.366 -12.738 4.948 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -15.773 -13.434 4.137 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -15.381 -11.509 1.210 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -16.345 -12.741 2.030 1.00 0.00 H new ATOM 469 N ARG A 31 -12.231 -10.262 9.764 1.00 0.00 N ATOM 470 CA ARG A 31 -12.258 -10.920 11.065 1.00 0.00 C ATOM 471 C ARG A 31 -12.694 -9.947 12.158 1.00 0.00 C ATOM 472 O ARG A 31 -13.275 -10.350 13.165 1.00 0.00 O ATOM 473 CB ARG A 31 -10.880 -11.494 11.399 1.00 0.00 C ATOM 474 CG ARG A 31 -9.739 -10.525 11.140 1.00 0.00 C ATOM 475 CD ARG A 31 -8.417 -11.069 11.663 1.00 0.00 C ATOM 476 NE ARG A 31 -7.758 -11.936 10.691 1.00 0.00 N ATOM 477 CZ ARG A 31 -8.033 -13.229 10.553 1.00 0.00 C ATOM 478 NH1 ARG A 31 -8.950 -13.800 11.322 1.00 0.00 N ATOM 479 NH2 ARG A 31 -7.391 -13.952 9.646 1.00 0.00 N ATOM 0 H ARG A 31 -11.308 -9.943 9.471 1.00 0.00 H new ATOM 0 HA ARG A 31 -12.981 -11.734 11.017 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -10.863 -11.790 12.448 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -10.719 -12.397 10.810 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -9.658 -10.334 10.070 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -9.956 -9.570 11.618 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -7.757 -10.238 11.913 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -8.593 -11.625 12.584 1.00 0.00 H new ATOM 0 HE ARG A 31 -7.047 -11.527 10.084 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -9.446 -13.247 12.021 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -9.160 -14.792 11.215 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -6.685 -13.516 9.053 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -7.603 -14.944 9.541 1.00 0.00 H new ATOM 493 N ARG A 32 -12.408 -8.666 11.950 1.00 0.00 N ATOM 494 CA ARG A 32 -12.768 -7.636 12.917 1.00 0.00 C ATOM 495 C ARG A 32 -14.284 -7.533 13.063 1.00 0.00 C ATOM 496 O ARG A 32 -14.800 -7.344 14.163 1.00 0.00 O ATOM 497 CB ARG A 32 -12.192 -6.284 12.493 1.00 0.00 C ATOM 498 CG ARG A 32 -10.725 -6.107 12.850 1.00 0.00 C ATOM 499 CD ARG A 32 -10.386 -4.646 13.100 1.00 0.00 C ATOM 500 NE ARG A 32 -11.069 -4.119 14.277 1.00 0.00 N ATOM 501 CZ ARG A 32 -10.637 -4.300 15.520 1.00 0.00 C ATOM 502 NH1 ARG A 32 -9.529 -4.992 15.746 1.00 0.00 N ATOM 503 NH2 ARG A 32 -11.315 -3.789 16.541 1.00 0.00 N ATOM 0 H ARG A 32 -11.928 -8.317 11.121 1.00 0.00 H new ATOM 0 HA ARG A 32 -12.346 -7.916 13.882 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -12.311 -6.170 11.416 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -12.770 -5.489 12.964 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -10.492 -6.693 13.739 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -10.103 -6.493 12.042 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -9.309 -4.541 13.229 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -10.662 -4.055 12.226 1.00 0.00 H new ATOM 0 HE ARG A 32 -11.925 -3.582 14.138 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -9.006 -5.387 14.964 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -9.200 -5.129 16.701 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -12.168 -3.257 16.371 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -10.982 -3.929 17.495 1.00 0.00 H new ATOM 517 N GLY A 33 -14.990 -7.660 11.944 1.00 0.00 N ATOM 518 CA GLY A 33 -16.439 -7.578 11.968 1.00 0.00 C ATOM 519 C GLY A 33 -16.971 -6.454 11.101 1.00 0.00 C ATOM 520 O GLY A 33 -17.859 -5.708 11.513 1.00 0.00 O ATOM 0 H GLY A 33 -14.585 -7.818 11.021 1.00 0.00 H new ATOM 0 HA2 GLY A 33 -16.859 -8.525 11.628 1.00 0.00 H new ATOM 0 HA3 GLY A 33 -16.774 -7.431 12.995 1.00 0.00 H new ATOM 524 N LEU A 34 -16.425 -6.331 9.896 1.00 0.00 N ATOM 525 CA LEU A 34 -16.848 -5.289 8.967 1.00 0.00 C ATOM 526 C LEU A 34 -17.130 -5.871 7.586 1.00 0.00 C ATOM 527 O LEU A 34 -16.437 -6.772 7.112 1.00 0.00 O ATOM 528 CB LEU A 34 -15.777 -4.201 8.866 1.00 0.00 C ATOM 529 CG LEU A 34 -15.492 -3.418 10.148 1.00 0.00 C ATOM 530 CD1 LEU A 34 -14.181 -2.657 10.029 1.00 0.00 C ATOM 531 CD2 LEU A 34 -16.637 -2.466 10.455 1.00 0.00 C ATOM 0 H LEU A 34 -15.688 -6.940 9.540 1.00 0.00 H new ATOM 0 HA LEU A 34 -17.769 -4.849 9.350 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -14.848 -4.664 8.533 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -16.077 -3.495 8.092 1.00 0.00 H new ATOM 0 HG LEU A 34 -15.403 -4.126 10.972 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -13.995 -2.106 10.951 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -13.366 -3.360 9.856 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -14.240 -1.958 9.194 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -16.418 -1.917 11.371 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -16.757 -1.764 9.630 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -17.558 -3.034 10.585 1.00 0.00 H new ATOM 543 N PRO A 35 -18.169 -5.344 6.921 1.00 0.00 N ATOM 544 CA PRO A 35 -18.564 -5.796 5.583 1.00 0.00 C ATOM 545 C PRO A 35 -17.553 -5.396 4.515 1.00 0.00 C ATOM 546 O PRO A 35 -17.622 -4.299 3.960 1.00 0.00 O ATOM 547 CB PRO A 35 -19.899 -5.084 5.349 1.00 0.00 C ATOM 548 CG PRO A 35 -19.840 -3.873 6.215 1.00 0.00 C ATOM 549 CD PRO A 35 -19.039 -4.268 7.425 1.00 0.00 C ATOM 0 HA PRO A 35 -18.628 -6.882 5.521 1.00 0.00 H new ATOM 0 HB2 PRO A 35 -20.026 -4.815 4.300 1.00 0.00 H new ATOM 0 HB3 PRO A 35 -20.741 -5.722 5.618 1.00 0.00 H new ATOM 0 HG2 PRO A 35 -19.370 -3.041 5.691 1.00 0.00 H new ATOM 0 HG3 PRO A 35 -20.841 -3.547 6.499 1.00 0.00 H new ATOM 0 HD2 PRO A 35 -18.459 -3.431 7.814 1.00 0.00 H new ATOM 0 HD3 PRO A 35 -19.680 -4.616 8.235 1.00 0.00 H new ATOM 557 N VAL A 36 -16.614 -6.293 4.231 1.00 0.00 N ATOM 558 CA VAL A 36 -15.588 -6.034 3.227 1.00 0.00 C ATOM 559 C VAL A 36 -15.389 -7.244 2.320 1.00 0.00 C ATOM 560 O VAL A 36 -15.065 -8.336 2.787 1.00 0.00 O ATOM 561 CB VAL A 36 -14.243 -5.669 3.880 1.00 0.00 C ATOM 562 CG1 VAL A 36 -14.186 -4.180 4.190 1.00 0.00 C ATOM 563 CG2 VAL A 36 -14.021 -6.493 5.140 1.00 0.00 C ATOM 0 H VAL A 36 -16.542 -7.205 4.682 1.00 0.00 H new ATOM 0 HA VAL A 36 -15.934 -5.190 2.631 1.00 0.00 H new ATOM 0 HB VAL A 36 -13.443 -5.900 3.177 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -13.228 -3.941 4.651 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -14.296 -3.612 3.266 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -14.993 -3.920 4.875 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -13.065 -6.222 5.588 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -14.824 -6.296 5.850 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -14.014 -7.553 4.885 1.00 0.00 H new ATOM 573 N ALA A 37 -15.583 -7.041 1.022 1.00 0.00 N ATOM 574 CA ALA A 37 -15.423 -8.115 0.049 1.00 0.00 C ATOM 575 C ALA A 37 -14.155 -7.921 -0.778 1.00 0.00 C ATOM 576 O ALA A 37 -13.635 -8.870 -1.366 1.00 0.00 O ATOM 577 CB ALA A 37 -16.640 -8.191 -0.860 1.00 0.00 C ATOM 0 H ALA A 37 -15.851 -6.143 0.619 1.00 0.00 H new ATOM 0 HA ALA A 37 -15.332 -9.054 0.594 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -16.506 -8.997 -1.581 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -17.530 -8.384 -0.261 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -16.758 -7.246 -1.390 1.00 0.00 H new ATOM 583 N ARG A 38 -13.664 -6.688 -0.818 1.00 0.00 N ATOM 584 CA ARG A 38 -12.459 -6.370 -1.575 1.00 0.00 C ATOM 585 C ARG A 38 -11.879 -5.028 -1.135 1.00 0.00 C ATOM 586 O ARG A 38 -12.476 -4.317 -0.327 1.00 0.00 O ATOM 587 CB ARG A 38 -12.765 -6.339 -3.073 1.00 0.00 C ATOM 588 CG ARG A 38 -13.785 -5.282 -3.465 1.00 0.00 C ATOM 589 CD ARG A 38 -14.132 -5.362 -4.943 1.00 0.00 C ATOM 590 NE ARG A 38 -15.323 -4.584 -5.270 1.00 0.00 N ATOM 591 CZ ARG A 38 -15.804 -4.457 -6.501 1.00 0.00 C ATOM 592 NH1 ARG A 38 -15.198 -5.054 -7.517 1.00 0.00 N ATOM 593 NH2 ARG A 38 -16.893 -3.731 -6.718 1.00 0.00 N ATOM 0 H ARG A 38 -14.081 -5.892 -0.335 1.00 0.00 H new ATOM 0 HA ARG A 38 -11.721 -7.148 -1.378 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -11.840 -6.160 -3.621 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -13.133 -7.318 -3.380 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -14.690 -5.410 -2.871 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -13.391 -4.292 -3.236 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -13.290 -5.000 -5.533 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -14.292 -6.404 -5.222 1.00 0.00 H new ATOM 0 HE ARG A 38 -15.813 -4.112 -4.510 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -14.360 -5.613 -7.354 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -15.569 -4.955 -8.462 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -17.362 -3.269 -5.939 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -17.261 -3.634 -7.664 1.00 0.00 H new ATOM 607 N VAL A 39 -10.711 -4.691 -1.672 1.00 0.00 N ATOM 608 CA VAL A 39 -10.050 -3.436 -1.336 1.00 0.00 C ATOM 609 C VAL A 39 -11.035 -2.272 -1.360 1.00 0.00 C ATOM 610 O VAL A 39 -11.155 -1.527 -0.388 1.00 0.00 O ATOM 611 CB VAL A 39 -8.891 -3.133 -2.305 1.00 0.00 C ATOM 612 CG1 VAL A 39 -8.490 -1.668 -2.219 1.00 0.00 C ATOM 613 CG2 VAL A 39 -7.704 -4.038 -2.014 1.00 0.00 C ATOM 0 H VAL A 39 -10.203 -5.269 -2.341 1.00 0.00 H new ATOM 0 HA VAL A 39 -9.650 -3.550 -0.328 1.00 0.00 H new ATOM 0 HB VAL A 39 -9.230 -3.332 -3.322 1.00 0.00 H new ATOM 0 HG11 VAL A 39 -7.670 -1.474 -2.911 1.00 0.00 H new ATOM 0 HG12 VAL A 39 -9.342 -1.041 -2.482 1.00 0.00 H new ATOM 0 HG13 VAL A 39 -8.170 -1.437 -1.203 1.00 0.00 H new ATOM 0 HG21 VAL A 39 -6.894 -3.811 -2.708 1.00 0.00 H new ATOM 0 HG22 VAL A 39 -7.363 -3.874 -0.992 1.00 0.00 H new ATOM 0 HG23 VAL A 39 -8.003 -5.079 -2.134 1.00 0.00 H new ATOM 623 N ALA A 40 -11.738 -2.122 -2.478 1.00 0.00 N ATOM 624 CA ALA A 40 -12.714 -1.051 -2.629 1.00 0.00 C ATOM 625 C ALA A 40 -13.588 -0.926 -1.385 1.00 0.00 C ATOM 626 O ALA A 40 -13.921 0.180 -0.957 1.00 0.00 O ATOM 627 CB ALA A 40 -13.576 -1.292 -3.859 1.00 0.00 C ATOM 0 H ALA A 40 -11.649 -2.729 -3.293 1.00 0.00 H new ATOM 0 HA ALA A 40 -12.172 -0.114 -2.757 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -14.301 -0.484 -3.959 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -12.943 -1.324 -4.746 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -14.102 -2.241 -3.754 1.00 0.00 H new ATOM 633 N ASP A 41 -13.957 -2.066 -0.810 1.00 0.00 N ATOM 634 CA ASP A 41 -14.792 -2.083 0.386 1.00 0.00 C ATOM 635 C ASP A 41 -13.991 -1.665 1.614 1.00 0.00 C ATOM 636 O ASP A 41 -14.486 -0.931 2.470 1.00 0.00 O ATOM 637 CB ASP A 41 -15.385 -3.477 0.598 1.00 0.00 C ATOM 638 CG ASP A 41 -16.739 -3.432 1.280 1.00 0.00 C ATOM 639 OD1 ASP A 41 -17.079 -2.377 1.854 1.00 0.00 O ATOM 640 OD2 ASP A 41 -17.457 -4.452 1.240 1.00 0.00 O ATOM 0 H ASP A 41 -13.691 -2.989 -1.152 1.00 0.00 H new ATOM 0 HA ASP A 41 -15.603 -1.369 0.244 1.00 0.00 H new ATOM 0 HB2 ASP A 41 -15.483 -3.977 -0.365 1.00 0.00 H new ATOM 0 HB3 ASP A 41 -14.698 -4.073 1.199 1.00 0.00 H new ATOM 645 N ALA A 42 -12.752 -2.138 1.695 1.00 0.00 N ATOM 646 CA ALA A 42 -11.882 -1.811 2.819 1.00 0.00 C ATOM 647 C ALA A 42 -11.136 -0.504 2.575 1.00 0.00 C ATOM 648 O ALA A 42 -10.273 -0.115 3.361 1.00 0.00 O ATOM 649 CB ALA A 42 -10.898 -2.945 3.070 1.00 0.00 C ATOM 0 H ALA A 42 -12.328 -2.748 0.997 1.00 0.00 H new ATOM 0 HA ALA A 42 -12.505 -1.682 3.704 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -10.254 -2.689 3.911 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -11.447 -3.859 3.298 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -10.288 -3.101 2.180 1.00 0.00 H new ATOM 655 N ILE A 43 -11.474 0.169 1.480 1.00 0.00 N ATOM 656 CA ILE A 43 -10.835 1.433 1.133 1.00 0.00 C ATOM 657 C ILE A 43 -11.071 2.482 2.214 1.00 0.00 C ATOM 658 O ILE A 43 -10.135 3.026 2.801 1.00 0.00 O ATOM 659 CB ILE A 43 -11.352 1.973 -0.213 1.00 0.00 C ATOM 660 CG1 ILE A 43 -10.474 1.469 -1.361 1.00 0.00 C ATOM 661 CG2 ILE A 43 -11.387 3.494 -0.195 1.00 0.00 C ATOM 662 CD1 ILE A 43 -10.887 2.000 -2.715 1.00 0.00 C ATOM 0 H ILE A 43 -12.186 -0.140 0.818 1.00 0.00 H new ATOM 0 HA ILE A 43 -9.766 1.235 1.049 1.00 0.00 H new ATOM 0 HB ILE A 43 -12.367 1.607 -0.369 1.00 0.00 H new ATOM 0 HG12 ILE A 43 -9.440 1.753 -1.168 1.00 0.00 H new ATOM 0 HG13 ILE A 43 -10.507 0.380 -1.381 1.00 0.00 H new ATOM 0 HG21 ILE A 43 -11.755 3.861 -1.153 1.00 0.00 H new ATOM 0 HG22 ILE A 43 -12.049 3.833 0.602 1.00 0.00 H new ATOM 0 HG23 ILE A 43 -10.382 3.879 -0.020 1.00 0.00 H new ATOM 0 HD11 ILE A 43 -10.221 1.602 -3.481 1.00 0.00 H new ATOM 0 HD12 ILE A 43 -11.911 1.693 -2.929 1.00 0.00 H new ATOM 0 HD13 ILE A 43 -10.827 3.088 -2.713 1.00 0.00 H new ATOM 674 N PRO A 44 -12.351 2.774 2.485 1.00 0.00 N ATOM 675 CA PRO A 44 -12.741 3.759 3.499 1.00 0.00 C ATOM 676 C PRO A 44 -12.448 3.279 4.916 1.00 0.00 C ATOM 677 O PRO A 44 -12.003 4.054 5.764 1.00 0.00 O ATOM 678 CB PRO A 44 -14.249 3.909 3.287 1.00 0.00 C ATOM 679 CG PRO A 44 -14.675 2.621 2.670 1.00 0.00 C ATOM 680 CD PRO A 44 -13.518 2.165 1.825 1.00 0.00 C ATOM 0 HA PRO A 44 -12.187 4.692 3.395 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -14.766 4.086 4.230 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -14.475 4.754 2.636 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -14.915 1.882 3.435 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -15.571 2.756 2.065 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -13.443 1.078 1.800 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -13.617 2.502 0.793 1.00 0.00 H new ATOM 688 N TYR A 45 -12.698 1.999 5.167 1.00 0.00 N ATOM 689 CA TYR A 45 -12.462 1.417 6.482 1.00 0.00 C ATOM 690 C TYR A 45 -10.976 1.446 6.832 1.00 0.00 C ATOM 691 O TYR A 45 -10.587 1.125 7.955 1.00 0.00 O ATOM 692 CB TYR A 45 -12.980 -0.021 6.528 1.00 0.00 C ATOM 693 CG TYR A 45 -14.467 -0.137 6.284 1.00 0.00 C ATOM 694 CD1 TYR A 45 -15.377 0.543 7.084 1.00 0.00 C ATOM 695 CD2 TYR A 45 -14.963 -0.925 5.253 1.00 0.00 C ATOM 696 CE1 TYR A 45 -16.737 0.440 6.866 1.00 0.00 C ATOM 697 CE2 TYR A 45 -16.323 -1.032 5.026 1.00 0.00 C ATOM 698 CZ TYR A 45 -17.205 -0.349 5.836 1.00 0.00 C ATOM 699 OH TYR A 45 -18.559 -0.453 5.615 1.00 0.00 O ATOM 0 H TYR A 45 -13.064 1.344 4.476 1.00 0.00 H new ATOM 0 HA TYR A 45 -13.002 2.014 7.217 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -12.451 -0.613 5.781 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -12.745 -0.452 7.501 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -15.015 1.163 7.891 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -14.275 -1.463 4.618 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -17.430 0.974 7.499 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -16.692 -1.647 4.219 1.00 0.00 H new ATOM 0 HH TYR A 45 -18.721 -1.046 4.852 1.00 0.00 H new ATOM 709 N CYS A 46 -10.155 1.831 5.863 1.00 0.00 N ATOM 710 CA CYS A 46 -8.712 1.903 6.066 1.00 0.00 C ATOM 711 C CYS A 46 -8.224 3.346 5.999 1.00 0.00 C ATOM 712 O CYS A 46 -7.253 3.714 6.661 1.00 0.00 O ATOM 713 CB CYS A 46 -7.986 1.056 5.020 1.00 0.00 C ATOM 714 SG CYS A 46 -8.001 -0.719 5.365 1.00 0.00 S ATOM 0 H CYS A 46 -10.463 2.098 4.928 1.00 0.00 H new ATOM 0 HA CYS A 46 -8.490 1.510 7.058 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -8.444 1.230 4.046 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -6.952 1.393 4.950 1.00 0.00 H new ATOM 0 HG CYS A 46 -8.886 -1.300 4.611 1.00 0.00 H new ATOM 720 N SER A 47 -8.902 4.158 5.195 1.00 0.00 N ATOM 721 CA SER A 47 -8.534 5.560 5.038 1.00 0.00 C ATOM 722 C SER A 47 -8.054 6.148 6.360 1.00 0.00 C ATOM 723 O SER A 47 -7.230 7.063 6.383 1.00 0.00 O ATOM 724 CB SER A 47 -9.724 6.365 4.510 1.00 0.00 C ATOM 725 OG SER A 47 -9.295 7.581 3.922 1.00 0.00 O ATOM 0 H SER A 47 -9.709 3.869 4.642 1.00 0.00 H new ATOM 0 HA SER A 47 -7.717 5.617 4.318 1.00 0.00 H new ATOM 0 HB2 SER A 47 -10.269 5.774 3.774 1.00 0.00 H new ATOM 0 HB3 SER A 47 -10.416 6.576 5.326 1.00 0.00 H new ATOM 0 HG SER A 47 -10.073 8.077 3.591 1.00 0.00 H new ATOM 731 N SER A 48 -8.576 5.616 7.462 1.00 0.00 N ATOM 732 CA SER A 48 -8.204 6.089 8.789 1.00 0.00 C ATOM 733 C SER A 48 -6.824 5.573 9.184 1.00 0.00 C ATOM 734 O SER A 48 -5.941 6.349 9.552 1.00 0.00 O ATOM 735 CB SER A 48 -9.242 5.644 9.822 1.00 0.00 C ATOM 736 OG SER A 48 -10.508 6.219 9.553 1.00 0.00 O ATOM 0 H SER A 48 -9.258 4.857 7.461 1.00 0.00 H new ATOM 0 HA SER A 48 -8.171 7.178 8.763 1.00 0.00 H new ATOM 0 HB2 SER A 48 -9.324 4.557 9.815 1.00 0.00 H new ATOM 0 HB3 SER A 48 -8.913 5.932 10.820 1.00 0.00 H new ATOM 0 HG SER A 48 -11.154 5.918 10.226 1.00 0.00 H new ATOM 742 N ASP A 49 -6.645 4.260 9.103 1.00 0.00 N ATOM 743 CA ASP A 49 -5.372 3.638 9.450 1.00 0.00 C ATOM 744 C ASP A 49 -4.263 4.116 8.519 1.00 0.00 C ATOM 745 O ASP A 49 -3.146 4.391 8.958 1.00 0.00 O ATOM 746 CB ASP A 49 -5.490 2.115 9.386 1.00 0.00 C ATOM 747 CG ASP A 49 -4.501 1.419 10.300 1.00 0.00 C ATOM 748 OD1 ASP A 49 -4.579 1.630 11.528 1.00 0.00 O ATOM 749 OD2 ASP A 49 -3.649 0.662 9.787 1.00 0.00 O ATOM 0 H ASP A 49 -7.365 3.605 8.800 1.00 0.00 H new ATOM 0 HA ASP A 49 -5.117 3.931 10.468 1.00 0.00 H new ATOM 0 HB2 ASP A 49 -6.503 1.820 9.660 1.00 0.00 H new ATOM 0 HB3 ASP A 49 -5.328 1.784 8.360 1.00 0.00 H new ATOM 754 N TRP A 50 -4.578 4.211 7.232 1.00 0.00 N ATOM 755 CA TRP A 50 -3.607 4.654 6.238 1.00 0.00 C ATOM 756 C TRP A 50 -3.105 6.058 6.556 1.00 0.00 C ATOM 757 O TRP A 50 -1.935 6.374 6.340 1.00 0.00 O ATOM 758 CB TRP A 50 -4.227 4.625 4.841 1.00 0.00 C ATOM 759 CG TRP A 50 -3.315 5.154 3.775 1.00 0.00 C ATOM 760 CD1 TRP A 50 -3.433 6.343 3.113 1.00 0.00 C ATOM 761 CD2 TRP A 50 -2.150 4.513 3.248 1.00 0.00 C ATOM 762 NE1 TRP A 50 -2.409 6.478 2.206 1.00 0.00 N ATOM 763 CE2 TRP A 50 -1.608 5.370 2.270 1.00 0.00 C ATOM 764 CE3 TRP A 50 -1.508 3.299 3.510 1.00 0.00 C ATOM 765 CZ2 TRP A 50 -0.458 5.049 1.553 1.00 0.00 C ATOM 766 CZ3 TRP A 50 -0.367 2.982 2.797 1.00 0.00 C ATOM 767 CH2 TRP A 50 0.149 3.854 1.829 1.00 0.00 C ATOM 0 H TRP A 50 -5.498 3.987 6.852 1.00 0.00 H new ATOM 0 HA TRP A 50 -2.759 3.970 6.265 1.00 0.00 H new ATOM 0 HB2 TRP A 50 -4.505 3.600 4.596 1.00 0.00 H new ATOM 0 HB3 TRP A 50 -5.146 5.211 4.847 1.00 0.00 H new ATOM 0 HD1 TRP A 50 -4.215 7.069 3.278 1.00 0.00 H new ATOM 0 HE1 TRP A 50 -2.269 7.275 1.585 1.00 0.00 H new ATOM 0 HE3 TRP A 50 -1.896 2.621 4.256 1.00 0.00 H new ATOM 0 HZ2 TRP A 50 -0.059 5.719 0.806 1.00 0.00 H new ATOM 0 HZ3 TRP A 50 0.136 2.046 2.989 1.00 0.00 H new ATOM 0 HH2 TRP A 50 1.043 3.578 1.290 1.00 0.00 H new ATOM 778 N ALA A 51 -3.998 6.899 7.071 1.00 0.00 N ATOM 779 CA ALA A 51 -3.643 8.268 7.419 1.00 0.00 C ATOM 780 C ALA A 51 -2.661 8.302 8.586 1.00 0.00 C ATOM 781 O ALA A 51 -1.981 9.304 8.810 1.00 0.00 O ATOM 782 CB ALA A 51 -4.894 9.066 7.757 1.00 0.00 C ATOM 0 H ALA A 51 -4.971 6.655 7.256 1.00 0.00 H new ATOM 0 HA ALA A 51 -3.156 8.722 6.556 1.00 0.00 H new ATOM 0 HB1 ALA A 51 -4.615 10.088 8.015 1.00 0.00 H new ATOM 0 HB2 ALA A 51 -5.561 9.079 6.895 1.00 0.00 H new ATOM 0 HB3 ALA A 51 -5.403 8.604 8.603 1.00 0.00 H new ATOM 788 N LEU A 52 -2.592 7.201 9.327 1.00 0.00 N ATOM 789 CA LEU A 52 -1.693 7.104 10.471 1.00 0.00 C ATOM 790 C LEU A 52 -0.270 6.793 10.021 1.00 0.00 C ATOM 791 O LEU A 52 0.699 7.194 10.668 1.00 0.00 O ATOM 792 CB LEU A 52 -2.182 6.024 11.439 1.00 0.00 C ATOM 793 CG LEU A 52 -3.590 6.217 12.004 1.00 0.00 C ATOM 794 CD1 LEU A 52 -4.146 4.896 12.511 1.00 0.00 C ATOM 795 CD2 LEU A 52 -3.580 7.257 13.116 1.00 0.00 C ATOM 0 H LEU A 52 -3.148 6.363 9.156 1.00 0.00 H new ATOM 0 HA LEU A 52 -1.690 8.067 10.982 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -2.146 5.062 10.927 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -1.482 5.968 12.273 1.00 0.00 H new ATOM 0 HG LEU A 52 -4.237 6.577 11.204 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -5.148 5.052 12.909 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -4.189 4.180 11.690 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -3.499 4.507 13.298 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -4.590 7.382 13.507 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -2.919 6.926 13.917 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -3.224 8.208 12.721 1.00 0.00 H new ATOM 807 N LEU A 53 -0.150 6.078 8.907 1.00 0.00 N ATOM 808 CA LEU A 53 1.156 5.715 8.368 1.00 0.00 C ATOM 809 C LEU A 53 2.034 6.949 8.189 1.00 0.00 C ATOM 810 O LEU A 53 1.534 8.072 8.107 1.00 0.00 O ATOM 811 CB LEU A 53 0.994 4.991 7.030 1.00 0.00 C ATOM 812 CG LEU A 53 0.746 3.485 7.108 1.00 0.00 C ATOM 813 CD1 LEU A 53 0.047 2.994 5.849 1.00 0.00 C ATOM 814 CD2 LEU A 53 2.056 2.739 7.318 1.00 0.00 C ATOM 0 H LEU A 53 -0.941 5.738 8.360 1.00 0.00 H new ATOM 0 HA LEU A 53 1.642 5.047 9.079 1.00 0.00 H new ATOM 0 HB2 LEU A 53 0.165 5.448 6.490 1.00 0.00 H new ATOM 0 HB3 LEU A 53 1.892 5.161 6.437 1.00 0.00 H new ATOM 0 HG LEU A 53 0.097 3.286 7.961 1.00 0.00 H new ATOM 0 HD11 LEU A 53 -0.122 1.920 5.922 1.00 0.00 H new ATOM 0 HD12 LEU A 53 -0.910 3.505 5.741 1.00 0.00 H new ATOM 0 HD13 LEU A 53 0.671 3.205 4.981 1.00 0.00 H new ATOM 0 HD21 LEU A 53 1.860 1.668 7.371 1.00 0.00 H new ATOM 0 HD22 LEU A 53 2.729 2.944 6.485 1.00 0.00 H new ATOM 0 HD23 LEU A 53 2.518 3.070 8.248 1.00 0.00 H new ATOM 826 N ARG A 54 3.344 6.733 8.128 1.00 0.00 N ATOM 827 CA ARG A 54 4.292 7.828 7.957 1.00 0.00 C ATOM 828 C ARG A 54 4.794 7.893 6.518 1.00 0.00 C ATOM 829 O ARG A 54 4.661 6.932 5.761 1.00 0.00 O ATOM 830 CB ARG A 54 5.474 7.662 8.914 1.00 0.00 C ATOM 831 CG ARG A 54 5.062 7.297 10.331 1.00 0.00 C ATOM 832 CD ARG A 54 6.194 7.537 11.318 1.00 0.00 C ATOM 833 NE ARG A 54 5.892 6.992 12.640 1.00 0.00 N ATOM 834 CZ ARG A 54 6.724 7.067 13.673 1.00 0.00 C ATOM 835 NH1 ARG A 54 7.900 7.663 13.539 1.00 0.00 N ATOM 836 NH2 ARG A 54 6.378 6.546 14.843 1.00 0.00 N ATOM 0 H ARG A 54 3.773 5.810 8.194 1.00 0.00 H new ATOM 0 HA ARG A 54 3.776 8.761 8.186 1.00 0.00 H new ATOM 0 HB2 ARG A 54 6.138 6.889 8.527 1.00 0.00 H new ATOM 0 HB3 ARG A 54 6.045 8.590 8.938 1.00 0.00 H new ATOM 0 HG2 ARG A 54 4.193 7.887 10.622 1.00 0.00 H new ATOM 0 HG3 ARG A 54 4.763 6.249 10.366 1.00 0.00 H new ATOM 0 HD2 ARG A 54 7.109 7.082 10.938 1.00 0.00 H new ATOM 0 HD3 ARG A 54 6.382 8.607 11.401 1.00 0.00 H new ATOM 0 HE ARG A 54 4.994 6.529 12.777 1.00 0.00 H new ATOM 0 HH11 ARG A 54 8.168 8.066 12.641 1.00 0.00 H new ATOM 0 HH12 ARG A 54 8.537 7.719 14.334 1.00 0.00 H new ATOM 0 HH21 ARG A 54 5.473 6.088 14.950 1.00 0.00 H new ATOM 0 HH22 ARG A 54 7.017 6.604 15.636 1.00 0.00 H new ATOM 850 N GLU A 55 5.371 9.032 6.148 1.00 0.00 N ATOM 851 CA GLU A 55 5.891 9.221 4.800 1.00 0.00 C ATOM 852 C GLU A 55 6.750 8.034 4.376 1.00 0.00 C ATOM 853 O GLU A 55 6.590 7.499 3.280 1.00 0.00 O ATOM 854 CB GLU A 55 6.711 10.512 4.722 1.00 0.00 C ATOM 855 CG GLU A 55 5.882 11.772 4.906 1.00 0.00 C ATOM 856 CD GLU A 55 6.729 12.983 5.245 1.00 0.00 C ATOM 857 OE1 GLU A 55 7.501 13.429 4.372 1.00 0.00 O ATOM 858 OE2 GLU A 55 6.620 13.484 6.385 1.00 0.00 O ATOM 0 H GLU A 55 5.490 9.837 6.763 1.00 0.00 H new ATOM 0 HA GLU A 55 5.043 9.295 4.119 1.00 0.00 H new ATOM 0 HB2 GLU A 55 7.489 10.485 5.485 1.00 0.00 H new ATOM 0 HB3 GLU A 55 7.213 10.556 3.756 1.00 0.00 H new ATOM 0 HG2 GLU A 55 5.321 11.970 3.993 1.00 0.00 H new ATOM 0 HG3 GLU A 55 5.152 11.610 5.699 1.00 0.00 H new ATOM 865 N GLU A 56 7.662 7.628 5.254 1.00 0.00 N ATOM 866 CA GLU A 56 8.548 6.505 4.971 1.00 0.00 C ATOM 867 C GLU A 56 7.748 5.270 4.566 1.00 0.00 C ATOM 868 O GLU A 56 8.002 4.667 3.524 1.00 0.00 O ATOM 869 CB GLU A 56 9.414 6.188 6.191 1.00 0.00 C ATOM 870 CG GLU A 56 10.300 7.343 6.625 1.00 0.00 C ATOM 871 CD GLU A 56 11.375 7.668 5.606 1.00 0.00 C ATOM 872 OE1 GLU A 56 11.844 6.735 4.919 1.00 0.00 O ATOM 873 OE2 GLU A 56 11.748 8.854 5.494 1.00 0.00 O ATOM 0 H GLU A 56 7.806 8.060 6.167 1.00 0.00 H new ATOM 0 HA GLU A 56 9.195 6.787 4.140 1.00 0.00 H new ATOM 0 HB2 GLU A 56 8.767 5.905 7.022 1.00 0.00 H new ATOM 0 HB3 GLU A 56 10.041 5.325 5.967 1.00 0.00 H new ATOM 0 HG2 GLU A 56 9.683 8.226 6.792 1.00 0.00 H new ATOM 0 HG3 GLU A 56 10.770 7.098 7.578 1.00 0.00 H new ATOM 880 N GLU A 57 6.780 4.900 5.400 1.00 0.00 N ATOM 881 CA GLU A 57 5.944 3.737 5.131 1.00 0.00 C ATOM 882 C GLU A 57 5.285 3.847 3.759 1.00 0.00 C ATOM 883 O GLU A 57 5.445 2.971 2.909 1.00 0.00 O ATOM 884 CB GLU A 57 4.873 3.588 6.213 1.00 0.00 C ATOM 885 CG GLU A 57 5.409 3.751 7.626 1.00 0.00 C ATOM 886 CD GLU A 57 6.767 3.103 7.813 1.00 0.00 C ATOM 887 OE1 GLU A 57 6.811 1.880 8.062 1.00 0.00 O ATOM 888 OE2 GLU A 57 7.786 3.818 7.710 1.00 0.00 O ATOM 0 H GLU A 57 6.556 5.389 6.267 1.00 0.00 H new ATOM 0 HA GLU A 57 6.582 2.854 5.139 1.00 0.00 H new ATOM 0 HB2 GLU A 57 4.091 4.328 6.042 1.00 0.00 H new ATOM 0 HB3 GLU A 57 4.409 2.606 6.120 1.00 0.00 H new ATOM 0 HG2 GLU A 57 5.481 4.812 7.863 1.00 0.00 H new ATOM 0 HG3 GLU A 57 4.702 3.314 8.331 1.00 0.00 H new ATOM 895 N LYS A 58 4.542 4.928 3.551 1.00 0.00 N ATOM 896 CA LYS A 58 3.858 5.156 2.284 1.00 0.00 C ATOM 897 C LYS A 58 4.801 4.926 1.108 1.00 0.00 C ATOM 898 O LYS A 58 4.446 4.256 0.139 1.00 0.00 O ATOM 899 CB LYS A 58 3.298 6.578 2.232 1.00 0.00 C ATOM 900 CG LYS A 58 2.364 6.907 3.383 1.00 0.00 C ATOM 901 CD LYS A 58 1.589 8.188 3.125 1.00 0.00 C ATOM 902 CE LYS A 58 0.337 8.266 3.985 1.00 0.00 C ATOM 903 NZ LYS A 58 -0.546 9.394 3.580 1.00 0.00 N ATOM 0 H LYS A 58 4.398 5.661 4.245 1.00 0.00 H new ATOM 0 HA LYS A 58 3.035 4.445 2.211 1.00 0.00 H new ATOM 0 HB2 LYS A 58 4.127 7.286 2.234 1.00 0.00 H new ATOM 0 HB3 LYS A 58 2.764 6.715 1.292 1.00 0.00 H new ATOM 0 HG2 LYS A 58 1.666 6.083 3.533 1.00 0.00 H new ATOM 0 HG3 LYS A 58 2.940 7.009 4.303 1.00 0.00 H new ATOM 0 HD2 LYS A 58 2.227 9.048 3.331 1.00 0.00 H new ATOM 0 HD3 LYS A 58 1.312 8.241 2.072 1.00 0.00 H new ATOM 0 HE2 LYS A 58 -0.214 7.329 3.910 1.00 0.00 H new ATOM 0 HE3 LYS A 58 0.622 8.385 5.030 1.00 0.00 H new ATOM 0 HZ1 LYS A 58 -1.388 9.412 4.190 1.00 0.00 H new ATOM 0 HZ2 LYS A 58 -0.029 10.291 3.676 1.00 0.00 H new ATOM 0 HZ3 LYS A 58 -0.839 9.267 2.590 1.00 0.00 H new ATOM 917 N GLU A 59 6.003 5.485 1.201 1.00 0.00 N ATOM 918 CA GLU A 59 6.997 5.339 0.144 1.00 0.00 C ATOM 919 C GLU A 59 7.332 3.869 -0.090 1.00 0.00 C ATOM 920 O GLU A 59 7.297 3.383 -1.220 1.00 0.00 O ATOM 921 CB GLU A 59 8.269 6.113 0.498 1.00 0.00 C ATOM 922 CG GLU A 59 9.180 6.363 -0.693 1.00 0.00 C ATOM 923 CD GLU A 59 9.608 5.081 -1.380 1.00 0.00 C ATOM 924 OE1 GLU A 59 9.892 4.094 -0.669 1.00 0.00 O ATOM 925 OE2 GLU A 59 9.658 5.065 -2.627 1.00 0.00 O ATOM 0 H GLU A 59 6.312 6.043 1.997 1.00 0.00 H new ATOM 0 HA GLU A 59 6.575 5.748 -0.774 1.00 0.00 H new ATOM 0 HB2 GLU A 59 7.991 7.070 0.939 1.00 0.00 H new ATOM 0 HB3 GLU A 59 8.821 5.560 1.258 1.00 0.00 H new ATOM 0 HG2 GLU A 59 8.666 7.001 -1.411 1.00 0.00 H new ATOM 0 HG3 GLU A 59 10.065 6.906 -0.361 1.00 0.00 H new ATOM 932 N LYS A 60 7.658 3.164 0.989 1.00 0.00 N ATOM 933 CA LYS A 60 8.000 1.750 0.904 1.00 0.00 C ATOM 934 C LYS A 60 6.927 0.975 0.147 1.00 0.00 C ATOM 935 O LYS A 60 7.227 0.242 -0.797 1.00 0.00 O ATOM 936 CB LYS A 60 8.173 1.161 2.307 1.00 0.00 C ATOM 937 CG LYS A 60 8.160 -0.357 2.335 1.00 0.00 C ATOM 938 CD LYS A 60 8.127 -0.888 3.758 1.00 0.00 C ATOM 939 CE LYS A 60 6.716 -0.869 4.327 1.00 0.00 C ATOM 940 NZ LYS A 60 6.696 -1.229 5.773 1.00 0.00 N ATOM 0 H LYS A 60 7.692 3.550 1.933 1.00 0.00 H new ATOM 0 HA LYS A 60 8.940 1.662 0.360 1.00 0.00 H new ATOM 0 HB2 LYS A 60 9.114 1.516 2.727 1.00 0.00 H new ATOM 0 HB3 LYS A 60 7.376 1.535 2.950 1.00 0.00 H new ATOM 0 HG2 LYS A 60 7.292 -0.724 1.788 1.00 0.00 H new ATOM 0 HG3 LYS A 60 9.044 -0.739 1.824 1.00 0.00 H new ATOM 0 HD2 LYS A 60 8.514 -1.907 3.777 1.00 0.00 H new ATOM 0 HD3 LYS A 60 8.783 -0.286 4.387 1.00 0.00 H new ATOM 0 HE2 LYS A 60 6.284 0.123 4.194 1.00 0.00 H new ATOM 0 HE3 LYS A 60 6.090 -1.567 3.770 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 5.717 -1.205 6.123 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 7.085 -2.185 5.898 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 7.272 -0.548 6.308 1.00 0.00 H new ATOM 954 N TYR A 61 5.677 1.143 0.562 1.00 0.00 N ATOM 955 CA TYR A 61 4.560 0.459 -0.078 1.00 0.00 C ATOM 956 C TYR A 61 4.491 0.800 -1.564 1.00 0.00 C ATOM 957 O TYR A 61 4.305 -0.078 -2.405 1.00 0.00 O ATOM 958 CB TYR A 61 3.244 0.839 0.605 1.00 0.00 C ATOM 959 CG TYR A 61 2.937 0.009 1.831 1.00 0.00 C ATOM 960 CD1 TYR A 61 2.231 -1.184 1.729 1.00 0.00 C ATOM 961 CD2 TYR A 61 3.354 0.418 3.092 1.00 0.00 C ATOM 962 CE1 TYR A 61 1.948 -1.944 2.847 1.00 0.00 C ATOM 963 CE2 TYR A 61 3.076 -0.338 4.215 1.00 0.00 C ATOM 964 CZ TYR A 61 2.373 -1.517 4.087 1.00 0.00 C ATOM 965 OH TYR A 61 2.094 -2.273 5.203 1.00 0.00 O ATOM 0 H TYR A 61 5.411 1.747 1.339 1.00 0.00 H new ATOM 0 HA TYR A 61 4.718 -0.615 0.023 1.00 0.00 H new ATOM 0 HB2 TYR A 61 3.282 1.891 0.889 1.00 0.00 H new ATOM 0 HB3 TYR A 61 2.429 0.731 -0.110 1.00 0.00 H new ATOM 0 HD1 TYR A 61 1.898 -1.522 0.759 1.00 0.00 H new ATOM 0 HD2 TYR A 61 3.904 1.342 3.196 1.00 0.00 H new ATOM 0 HE1 TYR A 61 1.397 -2.868 2.750 1.00 0.00 H new ATOM 0 HE2 TYR A 61 3.408 -0.007 5.188 1.00 0.00 H new ATOM 0 HH TYR A 61 2.464 -1.833 5.997 1.00 0.00 H new ATOM 975 N ALA A 62 4.645 2.082 -1.877 1.00 0.00 N ATOM 976 CA ALA A 62 4.604 2.540 -3.261 1.00 0.00 C ATOM 977 C ALA A 62 5.755 1.950 -4.069 1.00 0.00 C ATOM 978 O ALA A 62 5.589 1.598 -5.236 1.00 0.00 O ATOM 979 CB ALA A 62 4.642 4.060 -3.315 1.00 0.00 C ATOM 0 H ALA A 62 4.799 2.822 -1.192 1.00 0.00 H new ATOM 0 HA ALA A 62 3.670 2.195 -3.705 1.00 0.00 H new ATOM 0 HB1 ALA A 62 4.611 4.388 -4.354 1.00 0.00 H new ATOM 0 HB2 ALA A 62 3.782 4.465 -2.781 1.00 0.00 H new ATOM 0 HB3 ALA A 62 5.560 4.418 -2.849 1.00 0.00 H new ATOM 985 N GLU A 63 6.921 1.847 -3.439 1.00 0.00 N ATOM 986 CA GLU A 63 8.100 1.301 -4.102 1.00 0.00 C ATOM 987 C GLU A 63 7.876 -0.155 -4.498 1.00 0.00 C ATOM 988 O GLU A 63 8.021 -0.522 -5.664 1.00 0.00 O ATOM 989 CB GLU A 63 9.323 1.411 -3.189 1.00 0.00 C ATOM 990 CG GLU A 63 10.633 1.564 -3.942 1.00 0.00 C ATOM 991 CD GLU A 63 10.536 2.553 -5.088 1.00 0.00 C ATOM 992 OE1 GLU A 63 10.679 3.768 -4.835 1.00 0.00 O ATOM 993 OE2 GLU A 63 10.318 2.112 -6.235 1.00 0.00 O ATOM 0 H GLU A 63 7.075 2.134 -2.472 1.00 0.00 H new ATOM 0 HA GLU A 63 8.278 1.882 -5.007 1.00 0.00 H new ATOM 0 HB2 GLU A 63 9.194 2.265 -2.524 1.00 0.00 H new ATOM 0 HB3 GLU A 63 9.377 0.523 -2.560 1.00 0.00 H new ATOM 0 HG2 GLU A 63 11.409 1.891 -3.250 1.00 0.00 H new ATOM 0 HG3 GLU A 63 10.940 0.593 -4.330 1.00 0.00 H new ATOM 1000 N MET A 64 7.525 -0.981 -3.517 1.00 0.00 N ATOM 1001 CA MET A 64 7.280 -2.397 -3.762 1.00 0.00 C ATOM 1002 C MET A 64 6.164 -2.588 -4.784 1.00 0.00 C ATOM 1003 O MET A 64 6.177 -3.542 -5.561 1.00 0.00 O ATOM 1004 CB MET A 64 6.920 -3.109 -2.457 1.00 0.00 C ATOM 1005 CG MET A 64 5.593 -2.660 -1.867 1.00 0.00 C ATOM 1006 SD MET A 64 4.850 -3.907 -0.798 1.00 0.00 S ATOM 1007 CE MET A 64 5.066 -3.146 0.809 1.00 0.00 C ATOM 0 H MET A 64 7.404 -0.694 -2.546 1.00 0.00 H new ATOM 0 HA MET A 64 8.195 -2.833 -4.164 1.00 0.00 H new ATOM 0 HB2 MET A 64 6.884 -4.183 -2.637 1.00 0.00 H new ATOM 0 HB3 MET A 64 7.711 -2.935 -1.727 1.00 0.00 H new ATOM 0 HG2 MET A 64 5.745 -1.743 -1.298 1.00 0.00 H new ATOM 0 HG3 MET A 64 4.902 -2.422 -2.676 1.00 0.00 H new ATOM 0 HE1 MET A 64 5.278 -3.916 1.551 1.00 0.00 H new ATOM 0 HE2 MET A 64 5.897 -2.441 0.769 1.00 0.00 H new ATOM 0 HE3 MET A 64 4.154 -2.617 1.086 1.00 0.00 H new ATOM 1017 N ALA A 65 5.199 -1.674 -4.777 1.00 0.00 N ATOM 1018 CA ALA A 65 4.076 -1.741 -5.704 1.00 0.00 C ATOM 1019 C ALA A 65 4.534 -1.506 -7.139 1.00 0.00 C ATOM 1020 O ALA A 65 4.122 -2.217 -8.057 1.00 0.00 O ATOM 1021 CB ALA A 65 3.009 -0.727 -5.316 1.00 0.00 C ATOM 0 H ALA A 65 5.173 -0.878 -4.139 1.00 0.00 H new ATOM 0 HA ALA A 65 3.649 -2.742 -5.646 1.00 0.00 H new ATOM 0 HB1 ALA A 65 2.177 -0.788 -6.017 1.00 0.00 H new ATOM 0 HB2 ALA A 65 2.652 -0.942 -4.309 1.00 0.00 H new ATOM 0 HB3 ALA A 65 3.433 0.277 -5.344 1.00 0.00 H new ATOM 1027 N ARG A 66 5.389 -0.505 -7.327 1.00 0.00 N ATOM 1028 CA ARG A 66 5.901 -0.176 -8.651 1.00 0.00 C ATOM 1029 C ARG A 66 6.800 -1.290 -9.179 1.00 0.00 C ATOM 1030 O ARG A 66 6.795 -1.592 -10.371 1.00 0.00 O ATOM 1031 CB ARG A 66 6.676 1.142 -8.608 1.00 0.00 C ATOM 1032 CG ARG A 66 5.813 2.346 -8.273 1.00 0.00 C ATOM 1033 CD ARG A 66 6.654 3.522 -7.800 1.00 0.00 C ATOM 1034 NE ARG A 66 7.543 4.015 -8.848 1.00 0.00 N ATOM 1035 CZ ARG A 66 7.156 4.845 -9.811 1.00 0.00 C ATOM 1036 NH1 ARG A 66 5.902 5.272 -9.856 1.00 0.00 N ATOM 1037 NH2 ARG A 66 8.024 5.250 -10.728 1.00 0.00 N ATOM 0 H ARG A 66 5.741 0.092 -6.578 1.00 0.00 H new ATOM 0 HA ARG A 66 5.051 -0.068 -9.325 1.00 0.00 H new ATOM 0 HB2 ARG A 66 7.473 1.061 -7.869 1.00 0.00 H new ATOM 0 HB3 ARG A 66 7.152 1.305 -9.575 1.00 0.00 H new ATOM 0 HG2 ARG A 66 5.238 2.639 -9.152 1.00 0.00 H new ATOM 0 HG3 ARG A 66 5.095 2.076 -7.498 1.00 0.00 H new ATOM 0 HD2 ARG A 66 5.998 4.328 -7.472 1.00 0.00 H new ATOM 0 HD3 ARG A 66 7.245 3.220 -6.935 1.00 0.00 H new ATOM 0 HE ARG A 66 8.515 3.705 -8.841 1.00 0.00 H new ATOM 0 HH11 ARG A 66 5.233 4.964 -9.151 1.00 0.00 H new ATOM 0 HH12 ARG A 66 5.606 5.909 -10.596 1.00 0.00 H new ATOM 0 HH21 ARG A 66 8.990 4.924 -10.695 1.00 0.00 H new ATOM 0 HH22 ARG A 66 7.726 5.887 -11.467 1.00 0.00 H new ATOM 1051 N GLU A 67 7.569 -1.899 -8.281 1.00 0.00 N ATOM 1052 CA GLU A 67 8.474 -2.979 -8.658 1.00 0.00 C ATOM 1053 C GLU A 67 7.693 -4.216 -9.092 1.00 0.00 C ATOM 1054 O GLU A 67 8.031 -4.857 -10.087 1.00 0.00 O ATOM 1055 CB GLU A 67 9.398 -3.330 -7.490 1.00 0.00 C ATOM 1056 CG GLU A 67 10.212 -2.152 -6.982 1.00 0.00 C ATOM 1057 CD GLU A 67 10.585 -2.288 -5.518 1.00 0.00 C ATOM 1058 OE1 GLU A 67 11.398 -3.178 -5.193 1.00 0.00 O ATOM 1059 OE2 GLU A 67 10.062 -1.505 -4.698 1.00 0.00 O ATOM 0 H GLU A 67 7.583 -1.663 -7.289 1.00 0.00 H new ATOM 0 HA GLU A 67 9.077 -2.637 -9.499 1.00 0.00 H new ATOM 0 HB2 GLU A 67 8.799 -3.727 -6.671 1.00 0.00 H new ATOM 0 HB3 GLU A 67 10.078 -4.123 -7.801 1.00 0.00 H new ATOM 0 HG2 GLU A 67 11.120 -2.059 -7.577 1.00 0.00 H new ATOM 0 HG3 GLU A 67 9.643 -1.234 -7.124 1.00 0.00 H new ATOM 1066 N TRP A 68 6.648 -4.543 -8.341 1.00 0.00 N ATOM 1067 CA TRP A 68 5.820 -5.702 -8.648 1.00 0.00 C ATOM 1068 C TRP A 68 5.085 -5.512 -9.970 1.00 0.00 C ATOM 1069 O TRP A 68 5.063 -6.408 -10.814 1.00 0.00 O ATOM 1070 CB TRP A 68 4.814 -5.949 -7.522 1.00 0.00 C ATOM 1071 CG TRP A 68 3.758 -6.952 -7.877 1.00 0.00 C ATOM 1072 CD1 TRP A 68 3.899 -8.310 -7.918 1.00 0.00 C ATOM 1073 CD2 TRP A 68 2.402 -6.677 -8.244 1.00 0.00 C ATOM 1074 NE1 TRP A 68 2.712 -8.895 -8.287 1.00 0.00 N ATOM 1075 CE2 TRP A 68 1.777 -7.914 -8.492 1.00 0.00 C ATOM 1076 CE3 TRP A 68 1.655 -5.504 -8.385 1.00 0.00 C ATOM 1077 CZ2 TRP A 68 0.442 -8.010 -8.874 1.00 0.00 C ATOM 1078 CZ3 TRP A 68 0.329 -5.601 -8.764 1.00 0.00 C ATOM 1079 CH2 TRP A 68 -0.266 -6.847 -9.005 1.00 0.00 C ATOM 0 H TRP A 68 6.354 -4.022 -7.515 1.00 0.00 H new ATOM 0 HA TRP A 68 6.474 -6.570 -8.739 1.00 0.00 H new ATOM 0 HB2 TRP A 68 5.348 -6.293 -6.636 1.00 0.00 H new ATOM 0 HB3 TRP A 68 4.335 -5.006 -7.259 1.00 0.00 H new ATOM 0 HD1 TRP A 68 4.810 -8.845 -7.693 1.00 0.00 H new ATOM 0 HE1 TRP A 68 2.552 -9.897 -8.391 1.00 0.00 H new ATOM 0 HE3 TRP A 68 2.105 -4.540 -8.201 1.00 0.00 H new ATOM 0 HZ2 TRP A 68 -0.019 -8.969 -9.060 1.00 0.00 H new ATOM 0 HZ3 TRP A 68 -0.258 -4.702 -8.876 1.00 0.00 H new ATOM 0 HH2 TRP A 68 -1.304 -6.890 -9.300 1.00 0.00 H new ATOM 1090 N ARG A 69 4.484 -4.339 -10.144 1.00 0.00 N ATOM 1091 CA ARG A 69 3.747 -4.032 -11.365 1.00 0.00 C ATOM 1092 C ARG A 69 4.660 -4.105 -12.585 1.00 0.00 C ATOM 1093 O ARG A 69 4.298 -4.679 -13.611 1.00 0.00 O ATOM 1094 CB ARG A 69 3.116 -2.642 -11.268 1.00 0.00 C ATOM 1095 CG ARG A 69 1.726 -2.645 -10.652 1.00 0.00 C ATOM 1096 CD ARG A 69 0.647 -2.813 -11.710 1.00 0.00 C ATOM 1097 NE ARG A 69 0.191 -1.530 -12.235 1.00 0.00 N ATOM 1098 CZ ARG A 69 -0.648 -1.410 -13.259 1.00 0.00 C ATOM 1099 NH1 ARG A 69 -1.118 -2.492 -13.863 1.00 0.00 N ATOM 1100 NH2 ARG A 69 -1.017 -0.207 -13.679 1.00 0.00 N ATOM 0 H ARG A 69 4.493 -3.586 -9.456 1.00 0.00 H new ATOM 0 HA ARG A 69 2.958 -4.775 -11.480 1.00 0.00 H new ATOM 0 HB2 ARG A 69 3.765 -1.998 -10.675 1.00 0.00 H new ATOM 0 HB3 ARG A 69 3.061 -2.207 -12.266 1.00 0.00 H new ATOM 0 HG2 ARG A 69 1.652 -3.453 -9.924 1.00 0.00 H new ATOM 0 HG3 ARG A 69 1.565 -1.712 -10.111 1.00 0.00 H new ATOM 0 HD2 ARG A 69 1.033 -3.423 -12.527 1.00 0.00 H new ATOM 0 HD3 ARG A 69 -0.199 -3.351 -11.283 1.00 0.00 H new ATOM 0 HE ARG A 69 0.535 -0.678 -11.792 1.00 0.00 H new ATOM 0 HH11 ARG A 69 -0.836 -3.418 -13.542 1.00 0.00 H new ATOM 0 HH12 ARG A 69 -1.762 -2.398 -14.649 1.00 0.00 H new ATOM 0 HH21 ARG A 69 -0.657 0.627 -13.216 1.00 0.00 H new ATOM 0 HH22 ARG A 69 -1.661 -0.117 -14.465 1.00 0.00 H new ATOM 1114 N ALA A 70 5.848 -3.519 -12.464 1.00 0.00 N ATOM 1115 CA ALA A 70 6.813 -3.519 -13.555 1.00 0.00 C ATOM 1116 C ALA A 70 7.230 -4.939 -13.921 1.00 0.00 C ATOM 1117 O ALA A 70 7.174 -5.333 -15.085 1.00 0.00 O ATOM 1118 CB ALA A 70 8.032 -2.688 -13.181 1.00 0.00 C ATOM 0 H ALA A 70 6.164 -3.039 -11.621 1.00 0.00 H new ATOM 0 HA ALA A 70 6.336 -3.073 -14.428 1.00 0.00 H new ATOM 0 HB1 ALA A 70 8.745 -2.697 -14.005 1.00 0.00 H new ATOM 0 HB2 ALA A 70 7.725 -1.662 -12.978 1.00 0.00 H new ATOM 0 HB3 ALA A 70 8.501 -3.109 -12.292 1.00 0.00 H new ATOM 1124 N ALA A 71 7.648 -5.705 -12.917 1.00 0.00 N ATOM 1125 CA ALA A 71 8.074 -7.082 -13.133 1.00 0.00 C ATOM 1126 C ALA A 71 6.944 -7.918 -13.727 1.00 0.00 C ATOM 1127 O ALA A 71 7.183 -8.804 -14.547 1.00 0.00 O ATOM 1128 CB ALA A 71 8.556 -7.696 -11.827 1.00 0.00 C ATOM 0 H ALA A 71 7.700 -5.395 -11.947 1.00 0.00 H new ATOM 0 HA ALA A 71 8.900 -7.074 -13.845 1.00 0.00 H new ATOM 0 HB1 ALA A 71 8.871 -8.725 -12.003 1.00 0.00 H new ATOM 0 HB2 ALA A 71 9.397 -7.119 -11.443 1.00 0.00 H new ATOM 0 HB3 ALA A 71 7.745 -7.685 -11.099 1.00 0.00 H new ATOM 1134 N GLN A 72 5.718 -7.630 -13.307 1.00 0.00 N ATOM 1135 CA GLN A 72 4.553 -8.358 -13.797 1.00 0.00 C ATOM 1136 C GLN A 72 4.167 -7.890 -15.196 1.00 0.00 C ATOM 1137 O GLN A 72 3.552 -8.630 -15.962 1.00 0.00 O ATOM 1138 CB GLN A 72 3.371 -8.175 -12.843 1.00 0.00 C ATOM 1139 CG GLN A 72 3.515 -8.946 -11.540 1.00 0.00 C ATOM 1140 CD GLN A 72 3.729 -10.431 -11.763 1.00 0.00 C ATOM 1141 OE1 GLN A 72 2.813 -11.149 -12.165 1.00 0.00 O ATOM 1142 NE2 GLN A 72 4.944 -10.899 -11.502 1.00 0.00 N ATOM 0 H GLN A 72 5.504 -6.898 -12.629 1.00 0.00 H new ATOM 0 HA GLN A 72 4.812 -9.416 -13.845 1.00 0.00 H new ATOM 0 HB2 GLN A 72 3.258 -7.115 -12.617 1.00 0.00 H new ATOM 0 HB3 GLN A 72 2.457 -8.493 -13.345 1.00 0.00 H new ATOM 0 HG2 GLN A 72 4.355 -8.542 -10.974 1.00 0.00 H new ATOM 0 HG3 GLN A 72 2.621 -8.798 -10.934 1.00 0.00 H new ATOM 0 HE21 GLN A 72 5.673 -10.268 -11.171 1.00 0.00 H new ATOM 0 HE22 GLN A 72 5.148 -11.890 -11.633 1.00 0.00 H new