USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 186 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 Single : A 90 ASN : amide:sc= 0.947 K(o=0.95,f=-0.053) USER MOD Single : A 92 HIS : no HD1:sc= -1.17 K(o=-1.2,f=-2!) USER MOD Single : A 108 TYR OH : rot 180:sc= 0 USER MOD Single : A 109 HIS : no HD1:sc= -0.458 X(o=-0.46,f=-0.18) USER MOD Single : A 112 THR OG1 : rot 116:sc= 0.00194 USER MOD ----------------------------------------------------------------- ATOM 224 N ALA A 81 2.346 -0.759 -8.965 1.00 71.31 N ATOM 225 CA ALA A 81 3.206 -0.302 -10.047 1.00 75.13 C ATOM 226 C ALA A 81 4.201 0.719 -9.525 1.00 63.31 C ATOM 227 O ALA A 81 5.355 0.732 -9.935 1.00 72.10 O ATOM 228 CB ALA A 81 2.397 0.274 -11.197 1.00 52.44 C ATOM 0 HA ALA A 81 3.752 -1.163 -10.432 1.00 75.13 H new ATOM 0 HB1 ALA A 81 3.072 0.605 -11.987 1.00 52.44 H new ATOM 0 HB2 ALA A 81 1.727 -0.491 -11.589 1.00 52.44 H new ATOM 0 HB3 ALA A 81 1.811 1.122 -10.841 1.00 52.44 H new ATOM 234 N ALA A 82 3.744 1.547 -8.592 1.00 0.44 N ATOM 235 CA ALA A 82 4.573 2.548 -7.950 1.00 3.22 C ATOM 236 C ALA A 82 5.627 1.873 -7.082 1.00 63.33 C ATOM 237 O ALA A 82 6.783 2.292 -7.061 1.00 60.13 O ATOM 238 CB ALA A 82 3.713 3.490 -7.122 1.00 42.35 C ATOM 0 H ALA A 82 2.779 1.538 -8.261 1.00 0.44 H new ATOM 0 HA ALA A 82 5.081 3.134 -8.716 1.00 3.22 H new ATOM 0 HB1 ALA A 82 4.347 4.237 -6.645 1.00 42.35 H new ATOM 0 HB2 ALA A 82 2.991 3.987 -7.770 1.00 42.35 H new ATOM 0 HB3 ALA A 82 3.184 2.922 -6.357 1.00 42.35 H new ATOM 244 N ILE A 83 5.228 0.804 -6.386 1.00 53.14 N ATOM 245 CA ILE A 83 6.171 0.026 -5.580 1.00 41.21 C ATOM 246 C ILE A 83 7.254 -0.566 -6.495 1.00 71.24 C ATOM 247 O ILE A 83 8.440 -0.516 -6.183 1.00 55.23 O ATOM 248 CB ILE A 83 5.474 -1.124 -4.787 1.00 44.02 C ATOM 249 CG1 ILE A 83 4.341 -0.565 -3.914 1.00 72.42 C ATOM 250 CG2 ILE A 83 6.496 -1.854 -3.907 1.00 61.44 C ATOM 251 CD1 ILE A 83 3.568 -1.616 -3.131 1.00 32.04 C ATOM 0 H ILE A 83 4.268 0.461 -6.365 1.00 53.14 H new ATOM 0 HA ILE A 83 6.613 0.703 -4.849 1.00 41.21 H new ATOM 0 HB ILE A 83 5.051 -1.829 -5.503 1.00 44.02 H new ATOM 0 HG12 ILE A 83 4.762 0.155 -3.212 1.00 72.42 H new ATOM 0 HG13 ILE A 83 3.644 -0.020 -4.551 1.00 72.42 H new ATOM 0 HG21 ILE A 83 5.998 -2.654 -3.359 1.00 61.44 H new ATOM 0 HG22 ILE A 83 7.280 -2.278 -4.535 1.00 61.44 H new ATOM 0 HG23 ILE A 83 6.937 -1.150 -3.201 1.00 61.44 H new ATOM 0 HD11 ILE A 83 2.788 -1.131 -2.543 1.00 32.04 H new ATOM 0 HD12 ILE A 83 3.113 -2.324 -3.824 1.00 32.04 H new ATOM 0 HD13 ILE A 83 4.248 -2.146 -2.464 1.00 32.04 H new ATOM 263 N ARG A 84 6.822 -1.087 -7.640 1.00 53.43 N ATOM 264 CA ARG A 84 7.723 -1.635 -8.653 1.00 43.24 C ATOM 265 C ARG A 84 8.667 -0.561 -9.192 1.00 12.20 C ATOM 266 O ARG A 84 9.858 -0.810 -9.357 1.00 1.32 O ATOM 267 CB ARG A 84 6.921 -2.277 -9.777 1.00 24.41 C ATOM 268 CG ARG A 84 6.270 -3.586 -9.384 1.00 1.50 C ATOM 269 CD ARG A 84 5.152 -3.965 -10.334 1.00 23.20 C ATOM 270 NE ARG A 84 5.578 -4.111 -11.732 1.00 63.40 N ATOM 271 CZ ARG A 84 4.785 -3.889 -12.797 1.00 22.04 C ATOM 272 NH1 ARG A 84 3.539 -3.462 -12.625 1.00 40.43 N ATOM 273 NH2 ARG A 84 5.239 -4.091 -14.023 1.00 61.14 N ATOM 0 H ARG A 84 5.835 -1.142 -7.893 1.00 53.43 H new ATOM 0 HA ARG A 84 8.339 -2.404 -8.186 1.00 43.24 H new ATOM 0 HB2 ARG A 84 6.149 -1.581 -10.105 1.00 24.41 H new ATOM 0 HB3 ARG A 84 7.578 -2.449 -10.629 1.00 24.41 H new ATOM 0 HG2 ARG A 84 7.021 -4.376 -9.372 1.00 1.50 H new ATOM 0 HG3 ARG A 84 5.875 -3.506 -8.371 1.00 1.50 H new ATOM 0 HD2 ARG A 84 4.708 -4.903 -10.001 1.00 23.20 H new ATOM 0 HD3 ARG A 84 4.371 -3.206 -10.280 1.00 23.20 H new ATOM 0 HE ARG A 84 6.540 -4.400 -11.908 1.00 63.40 H new ATOM 0 HH11 ARG A 84 3.180 -3.301 -11.684 1.00 40.43 H new ATOM 0 HH12 ARG A 84 2.941 -3.295 -13.434 1.00 40.43 H new ATOM 0 HH21 ARG A 84 6.195 -4.417 -14.166 1.00 61.14 H new ATOM 0 HH22 ARG A 84 4.633 -3.921 -14.826 1.00 61.14 H new ATOM 287 N GLU A 85 8.133 0.638 -9.433 1.00 71.32 N ATOM 288 CA GLU A 85 8.929 1.782 -9.876 1.00 20.31 C ATOM 289 C GLU A 85 9.987 2.112 -8.852 1.00 2.13 C ATOM 290 O GLU A 85 11.164 2.216 -9.182 1.00 70.04 O ATOM 291 CB GLU A 85 8.049 3.009 -10.096 1.00 45.42 C ATOM 292 CG GLU A 85 7.145 2.920 -11.296 1.00 44.05 C ATOM 293 CD GLU A 85 7.915 2.842 -12.585 1.00 62.42 C ATOM 294 OE1 GLU A 85 8.452 3.873 -13.021 1.00 5.02 O ATOM 295 OE2 GLU A 85 7.960 1.760 -13.203 1.00 13.50 O ATOM 0 H GLU A 85 7.139 0.842 -9.327 1.00 71.32 H new ATOM 0 HA GLU A 85 9.402 1.511 -10.820 1.00 20.31 H new ATOM 0 HB2 GLU A 85 7.438 3.167 -9.207 1.00 45.42 H new ATOM 0 HB3 GLU A 85 8.689 3.885 -10.203 1.00 45.42 H new ATOM 0 HG2 GLU A 85 6.506 2.042 -11.203 1.00 44.05 H new ATOM 0 HG3 GLU A 85 6.489 3.790 -11.319 1.00 44.05 H new ATOM 302 N TRP A 86 9.565 2.220 -7.605 1.00 44.33 N ATOM 303 CA TRP A 86 10.428 2.536 -6.504 1.00 72.22 C ATOM 304 C TRP A 86 11.520 1.480 -6.404 1.00 42.34 C ATOM 305 O TRP A 86 12.708 1.797 -6.244 1.00 53.15 O ATOM 306 CB TRP A 86 9.576 2.591 -5.229 1.00 22.14 C ATOM 307 CG TRP A 86 10.328 2.852 -3.967 1.00 11.11 C ATOM 308 CD1 TRP A 86 10.520 4.047 -3.361 1.00 71.43 C ATOM 309 CD2 TRP A 86 10.962 1.879 -3.154 1.00 52.11 C ATOM 310 NE1 TRP A 86 11.262 3.879 -2.223 1.00 13.02 N ATOM 311 CE2 TRP A 86 11.548 2.550 -2.075 1.00 52.14 C ATOM 312 CE3 TRP A 86 11.094 0.505 -3.252 1.00 60.45 C ATOM 313 CZ2 TRP A 86 12.265 1.888 -1.095 1.00 24.23 C ATOM 314 CZ3 TRP A 86 11.806 -0.159 -2.282 1.00 32.21 C ATOM 315 CH2 TRP A 86 12.384 0.535 -1.216 1.00 34.24 C ATOM 0 H TRP A 86 8.591 2.086 -7.334 1.00 44.33 H new ATOM 0 HA TRP A 86 10.912 3.502 -6.646 1.00 72.22 H new ATOM 0 HB2 TRP A 86 8.822 3.369 -5.350 1.00 22.14 H new ATOM 0 HB3 TRP A 86 9.045 1.645 -5.126 1.00 22.14 H new ATOM 0 HD1 TRP A 86 10.144 4.993 -3.722 1.00 71.43 H new ATOM 0 HE1 TRP A 86 11.554 4.623 -1.589 1.00 13.02 H new ATOM 0 HE3 TRP A 86 10.647 -0.034 -4.074 1.00 60.45 H new ATOM 0 HZ2 TRP A 86 12.712 2.420 -0.268 1.00 24.23 H new ATOM 0 HZ3 TRP A 86 11.920 -1.231 -2.345 1.00 32.21 H new ATOM 0 HH2 TRP A 86 12.939 -0.014 -0.469 1.00 34.24 H new ATOM 326 N ALA A 87 11.113 0.234 -6.539 1.00 31.34 N ATOM 327 CA ALA A 87 12.005 -0.904 -6.513 1.00 22.12 C ATOM 328 C ALA A 87 13.054 -0.791 -7.612 1.00 24.20 C ATOM 329 O ALA A 87 14.231 -1.049 -7.388 1.00 72.10 O ATOM 330 CB ALA A 87 11.204 -2.176 -6.683 1.00 62.20 C ATOM 0 H ALA A 87 10.134 -0.019 -6.672 1.00 31.34 H new ATOM 0 HA ALA A 87 12.521 -0.927 -5.553 1.00 22.12 H new ATOM 0 HB1 ALA A 87 11.876 -3.034 -6.664 1.00 62.20 H new ATOM 0 HB2 ALA A 87 10.481 -2.262 -5.871 1.00 62.20 H new ATOM 0 HB3 ALA A 87 10.677 -2.149 -7.637 1.00 62.20 H new ATOM 336 N ARG A 88 12.623 -0.369 -8.779 1.00 54.14 N ATOM 337 CA ARG A 88 13.506 -0.182 -9.921 1.00 55.53 C ATOM 338 C ARG A 88 14.502 0.941 -9.669 1.00 44.44 C ATOM 339 O ARG A 88 15.660 0.840 -10.068 1.00 64.13 O ATOM 340 CB ARG A 88 12.708 0.094 -11.213 1.00 22.34 C ATOM 341 CG ARG A 88 11.883 -1.084 -11.716 1.00 15.43 C ATOM 342 CD ARG A 88 12.768 -2.274 -12.029 1.00 73.43 C ATOM 343 NE ARG A 88 12.017 -3.425 -12.531 1.00 21.21 N ATOM 344 CZ ARG A 88 12.569 -4.580 -12.918 1.00 65.24 C ATOM 345 NH1 ARG A 88 13.873 -4.769 -12.791 1.00 55.25 N ATOM 346 NH2 ARG A 88 11.808 -5.548 -13.403 1.00 34.44 N ATOM 0 H ARG A 88 11.647 -0.143 -8.969 1.00 54.14 H new ATOM 0 HA ARG A 88 14.059 -1.112 -10.054 1.00 55.53 H new ATOM 0 HB2 ARG A 88 12.041 0.939 -11.039 1.00 22.34 H new ATOM 0 HB3 ARG A 88 13.404 0.394 -11.997 1.00 22.34 H new ATOM 0 HG2 ARG A 88 11.145 -1.363 -10.964 1.00 15.43 H new ATOM 0 HG3 ARG A 88 11.332 -0.791 -12.610 1.00 15.43 H new ATOM 0 HD2 ARG A 88 13.513 -1.982 -12.769 1.00 73.43 H new ATOM 0 HD3 ARG A 88 13.310 -2.564 -11.129 1.00 73.43 H new ATOM 0 HE ARG A 88 11.002 -3.341 -12.590 1.00 21.21 H new ATOM 0 HH11 ARG A 88 14.459 -4.033 -12.397 1.00 55.25 H new ATOM 0 HH12 ARG A 88 14.292 -5.651 -13.087 1.00 55.25 H new ATOM 0 HH21 ARG A 88 10.800 -5.413 -13.482 1.00 34.44 H new ATOM 0 HH22 ARG A 88 12.229 -6.429 -13.698 1.00 34.44 H new ATOM 360 N ARG A 89 14.051 1.987 -8.988 1.00 4.24 N ATOM 361 CA ARG A 89 14.907 3.147 -8.694 1.00 73.42 C ATOM 362 C ARG A 89 15.946 2.789 -7.640 1.00 73.31 C ATOM 363 O ARG A 89 17.110 3.151 -7.747 1.00 2.11 O ATOM 364 CB ARG A 89 14.066 4.357 -8.214 1.00 72.41 C ATOM 365 CG ARG A 89 12.863 4.661 -9.095 1.00 21.21 C ATOM 366 CD ARG A 89 13.255 4.814 -10.545 1.00 24.20 C ATOM 367 NE ARG A 89 12.101 4.697 -11.446 1.00 62.12 N ATOM 368 CZ ARG A 89 12.176 4.189 -12.694 1.00 10.53 C ATOM 369 NH1 ARG A 89 13.369 3.893 -13.221 1.00 3.31 N ATOM 370 NH2 ARG A 89 11.074 3.986 -13.414 1.00 3.31 N ATOM 0 H ARG A 89 13.100 2.063 -8.626 1.00 4.24 H new ATOM 0 HA ARG A 89 15.416 3.426 -9.617 1.00 73.42 H new ATOM 0 HB2 ARG A 89 13.721 4.167 -7.198 1.00 72.41 H new ATOM 0 HB3 ARG A 89 14.706 5.238 -8.173 1.00 72.41 H new ATOM 0 HG2 ARG A 89 12.130 3.860 -8.999 1.00 21.21 H new ATOM 0 HG3 ARG A 89 12.382 5.576 -8.750 1.00 21.21 H new ATOM 0 HD2 ARG A 89 13.731 5.784 -10.691 1.00 24.20 H new ATOM 0 HD3 ARG A 89 13.993 4.055 -10.802 1.00 24.20 H new ATOM 0 HE ARG A 89 11.193 5.017 -11.110 1.00 62.12 H new ATOM 0 HH11 ARG A 89 14.219 4.051 -12.680 1.00 3.31 H new ATOM 0 HH12 ARG A 89 13.429 3.509 -14.164 1.00 3.31 H new ATOM 0 HH21 ARG A 89 10.160 4.215 -13.023 1.00 3.31 H new ATOM 0 HH22 ARG A 89 11.144 3.601 -14.356 1.00 3.31 H new ATOM 384 N ASN A 90 15.519 2.033 -6.658 1.00 73.21 N ATOM 385 CA ASN A 90 16.377 1.650 -5.539 1.00 1.00 C ATOM 386 C ASN A 90 17.260 0.460 -5.867 1.00 41.34 C ATOM 387 O ASN A 90 18.270 0.234 -5.215 1.00 54.55 O ATOM 388 CB ASN A 90 15.543 1.397 -4.287 1.00 21.02 C ATOM 389 CG ASN A 90 14.995 2.678 -3.683 1.00 14.11 C ATOM 390 OD1 ASN A 90 15.593 3.273 -2.792 1.00 64.02 O ATOM 391 ND2 ASN A 90 13.882 3.129 -4.176 1.00 42.52 N ATOM 0 H ASN A 90 14.571 1.661 -6.602 1.00 73.21 H new ATOM 0 HA ASN A 90 17.048 2.486 -5.343 1.00 1.00 H new ATOM 0 HB2 ASN A 90 14.715 0.733 -4.534 1.00 21.02 H new ATOM 0 HB3 ASN A 90 16.154 0.882 -3.546 1.00 21.02 H new ATOM 0 HD21 ASN A 90 13.483 3.999 -3.823 1.00 42.52 H new ATOM 0 HD22 ASN A 90 13.406 2.613 -4.916 1.00 42.52 H new ATOM 398 N GLY A 91 16.874 -0.296 -6.869 1.00 51.33 N ATOM 399 CA GLY A 91 17.702 -1.387 -7.314 1.00 50.53 C ATOM 400 C GLY A 91 17.297 -2.721 -6.734 1.00 73.14 C ATOM 401 O GLY A 91 18.143 -3.512 -6.322 1.00 21.11 O ATOM 0 H GLY A 91 16.002 -0.176 -7.385 1.00 51.33 H new ATOM 0 HA2 GLY A 91 17.661 -1.444 -8.402 1.00 50.53 H new ATOM 0 HA3 GLY A 91 18.738 -1.181 -7.044 1.00 50.53 H new ATOM 405 N HIS A 92 16.024 -2.973 -6.689 1.00 4.25 N ATOM 406 CA HIS A 92 15.511 -4.228 -6.215 1.00 51.51 C ATOM 407 C HIS A 92 15.199 -5.116 -7.392 1.00 75.52 C ATOM 408 O HIS A 92 14.866 -4.625 -8.490 1.00 72.03 O ATOM 409 CB HIS A 92 14.258 -4.028 -5.370 1.00 23.22 C ATOM 410 CG HIS A 92 14.490 -3.374 -4.051 1.00 62.12 C ATOM 411 ND1 HIS A 92 14.544 -4.051 -2.855 1.00 3.10 N ATOM 412 CD2 HIS A 92 14.654 -2.071 -3.747 1.00 72.13 C ATOM 413 CE1 HIS A 92 14.728 -3.164 -1.886 1.00 34.44 C ATOM 414 NE2 HIS A 92 14.804 -1.934 -2.374 1.00 63.15 N ATOM 0 H HIS A 92 15.305 -2.311 -6.981 1.00 4.25 H new ATOM 0 HA HIS A 92 16.269 -4.697 -5.587 1.00 51.51 H new ATOM 0 HB2 HIS A 92 13.547 -3.427 -5.937 1.00 23.22 H new ATOM 0 HB3 HIS A 92 13.792 -4.999 -5.201 1.00 23.22 H new ATOM 0 HD2 HIS A 92 14.667 -1.260 -4.460 1.00 72.13 H new ATOM 0 HE1 HIS A 92 14.806 -3.411 -0.838 1.00 34.44 H new ATOM 0 HE2 HIS A 92 14.943 -1.069 -1.851 1.00 63.15 H new ATOM 532 N ILE A 100 5.412 -8.827 -5.840 1.00 24.21 N ATOM 533 CA ILE A 100 6.289 -7.868 -5.246 1.00 73.01 C ATOM 534 C ILE A 100 6.656 -8.387 -3.867 1.00 74.43 C ATOM 535 O ILE A 100 5.764 -8.731 -3.089 1.00 43.03 O ATOM 536 CB ILE A 100 5.621 -6.486 -5.105 1.00 44.43 C ATOM 537 CG1 ILE A 100 5.073 -6.025 -6.453 1.00 3.14 C ATOM 538 CG2 ILE A 100 6.633 -5.468 -4.573 1.00 32.31 C ATOM 539 CD1 ILE A 100 4.362 -4.702 -6.391 1.00 41.44 C ATOM 0 HA ILE A 100 7.166 -7.741 -5.881 1.00 73.01 H new ATOM 0 HB ILE A 100 4.794 -6.565 -4.400 1.00 44.43 H new ATOM 0 HG12 ILE A 100 5.895 -5.954 -7.165 1.00 3.14 H new ATOM 0 HG13 ILE A 100 4.386 -6.780 -6.834 1.00 3.14 H new ATOM 0 HG21 ILE A 100 6.153 -4.494 -4.476 1.00 32.31 H new ATOM 0 HG22 ILE A 100 6.996 -5.792 -3.598 1.00 32.31 H new ATOM 0 HG23 ILE A 100 7.471 -5.392 -5.266 1.00 32.31 H new ATOM 0 HD11 ILE A 100 3.999 -4.437 -7.384 1.00 41.44 H new ATOM 0 HD12 ILE A 100 3.519 -4.774 -5.704 1.00 41.44 H new ATOM 0 HD13 ILE A 100 5.052 -3.934 -6.040 1.00 41.44 H new ATOM 551 N PRO A 101 7.950 -8.520 -3.567 1.00 65.13 N ATOM 552 CA PRO A 101 8.395 -8.986 -2.264 1.00 22.20 C ATOM 553 C PRO A 101 7.969 -8.035 -1.148 1.00 24.31 C ATOM 554 O PRO A 101 8.112 -6.797 -1.272 1.00 10.13 O ATOM 555 CB PRO A 101 9.923 -9.022 -2.374 1.00 44.43 C ATOM 556 CG PRO A 101 10.228 -8.953 -3.826 1.00 32.01 C ATOM 557 CD PRO A 101 9.073 -8.250 -4.473 1.00 52.03 C ATOM 0 HA PRO A 101 7.961 -9.954 -2.014 1.00 22.20 H new ATOM 0 HB2 PRO A 101 10.373 -8.185 -1.840 1.00 44.43 H new ATOM 0 HB3 PRO A 101 10.325 -9.934 -1.933 1.00 44.43 H new ATOM 0 HG2 PRO A 101 11.158 -8.412 -4.001 1.00 32.01 H new ATOM 0 HG3 PRO A 101 10.356 -9.952 -4.243 1.00 32.01 H new ATOM 0 HD2 PRO A 101 9.260 -7.181 -4.572 1.00 52.03 H new ATOM 0 HD3 PRO A 101 8.881 -8.634 -5.475 1.00 52.03 H new ATOM 565 N ALA A 102 7.492 -8.607 -0.054 1.00 65.23 N ATOM 566 CA ALA A 102 7.026 -7.858 1.106 1.00 71.31 C ATOM 567 C ALA A 102 8.146 -7.012 1.671 1.00 24.13 C ATOM 568 O ALA A 102 7.906 -5.975 2.253 1.00 1.00 O ATOM 569 CB ALA A 102 6.480 -8.806 2.169 1.00 74.30 C ATOM 0 H ALA A 102 7.416 -9.618 0.056 1.00 65.23 H new ATOM 0 HA ALA A 102 6.219 -7.196 0.791 1.00 71.31 H new ATOM 0 HB1 ALA A 102 6.136 -8.230 3.028 1.00 74.30 H new ATOM 0 HB2 ALA A 102 5.646 -9.374 1.756 1.00 74.30 H new ATOM 0 HB3 ALA A 102 7.267 -9.492 2.483 1.00 74.30 H new ATOM 575 N ASP A 103 9.369 -7.453 1.454 1.00 12.12 N ATOM 576 CA ASP A 103 10.556 -6.719 1.865 1.00 75.04 C ATOM 577 C ASP A 103 10.649 -5.404 1.118 1.00 24.00 C ATOM 578 O ASP A 103 10.981 -4.368 1.696 1.00 13.35 O ATOM 579 CB ASP A 103 11.802 -7.528 1.580 1.00 62.52 C ATOM 580 CG ASP A 103 13.056 -6.804 1.988 1.00 24.24 C ATOM 581 OD1 ASP A 103 13.730 -6.216 1.128 1.00 41.32 O ATOM 582 OD2 ASP A 103 13.382 -6.799 3.204 1.00 65.43 O ATOM 0 H ASP A 103 9.572 -8.336 0.985 1.00 12.12 H new ATOM 0 HA ASP A 103 10.479 -6.529 2.935 1.00 75.04 H new ATOM 0 HB2 ASP A 103 11.745 -8.479 2.110 1.00 62.52 H new ATOM 0 HB3 ASP A 103 11.848 -7.759 0.516 1.00 62.52 H new ATOM 587 N VAL A 104 10.304 -5.447 -0.158 1.00 4.41 N ATOM 588 CA VAL A 104 10.347 -4.279 -1.011 1.00 33.13 C ATOM 589 C VAL A 104 9.213 -3.363 -0.623 1.00 51.22 C ATOM 590 O VAL A 104 9.384 -2.164 -0.530 1.00 71.25 O ATOM 591 CB VAL A 104 10.233 -4.669 -2.514 1.00 73.15 C ATOM 592 CG1 VAL A 104 10.175 -3.440 -3.407 1.00 41.35 C ATOM 593 CG2 VAL A 104 11.407 -5.533 -2.917 1.00 21.41 C ATOM 0 H VAL A 104 9.987 -6.295 -0.629 1.00 4.41 H new ATOM 0 HA VAL A 104 11.304 -3.775 -0.878 1.00 33.13 H new ATOM 0 HB VAL A 104 9.305 -5.227 -2.641 1.00 73.15 H new ATOM 0 HG11 VAL A 104 10.096 -3.751 -4.449 1.00 41.35 H new ATOM 0 HG12 VAL A 104 9.306 -2.838 -3.141 1.00 41.35 H new ATOM 0 HG13 VAL A 104 11.081 -2.849 -3.272 1.00 41.35 H new ATOM 0 HG21 VAL A 104 11.318 -5.800 -3.970 1.00 21.41 H new ATOM 0 HG22 VAL A 104 12.335 -4.983 -2.760 1.00 21.41 H new ATOM 0 HG23 VAL A 104 11.416 -6.440 -2.312 1.00 21.41 H new ATOM 603 N ILE A 105 8.066 -3.963 -0.351 1.00 20.42 N ATOM 604 CA ILE A 105 6.883 -3.234 0.085 1.00 24.32 C ATOM 605 C ILE A 105 7.152 -2.543 1.434 1.00 33.53 C ATOM 606 O ILE A 105 6.774 -1.386 1.643 1.00 52.33 O ATOM 607 CB ILE A 105 5.666 -4.190 0.225 1.00 20.13 C ATOM 608 CG1 ILE A 105 5.383 -4.880 -1.123 1.00 44.11 C ATOM 609 CG2 ILE A 105 4.435 -3.420 0.714 1.00 4.14 C ATOM 610 CD1 ILE A 105 4.307 -5.950 -1.079 1.00 11.02 C ATOM 0 H ILE A 105 7.927 -4.971 -0.426 1.00 20.42 H new ATOM 0 HA ILE A 105 6.653 -2.481 -0.668 1.00 24.32 H new ATOM 0 HB ILE A 105 5.899 -4.956 0.964 1.00 20.13 H new ATOM 0 HG12 ILE A 105 5.091 -4.121 -1.849 1.00 44.11 H new ATOM 0 HG13 ILE A 105 6.307 -5.329 -1.486 1.00 44.11 H new ATOM 0 HG21 ILE A 105 3.591 -4.104 0.807 1.00 4.14 H new ATOM 0 HG22 ILE A 105 4.648 -2.972 1.685 1.00 4.14 H new ATOM 0 HG23 ILE A 105 4.189 -2.635 -0.001 1.00 4.14 H new ATOM 0 HD11 ILE A 105 4.179 -6.378 -2.073 1.00 11.02 H new ATOM 0 HD12 ILE A 105 4.602 -6.734 -0.382 1.00 11.02 H new ATOM 0 HD13 ILE A 105 3.367 -5.507 -0.750 1.00 11.02 H new ATOM 622 N ASP A 106 7.839 -3.249 2.311 1.00 53.10 N ATOM 623 CA ASP A 106 8.172 -2.745 3.633 1.00 64.11 C ATOM 624 C ASP A 106 9.108 -1.583 3.499 1.00 25.13 C ATOM 625 O ASP A 106 8.861 -0.514 4.034 1.00 41.44 O ATOM 626 CB ASP A 106 8.825 -3.838 4.486 1.00 30.44 C ATOM 627 CG ASP A 106 9.172 -3.356 5.876 1.00 54.23 C ATOM 628 OD1 ASP A 106 8.297 -3.395 6.752 1.00 1.02 O ATOM 629 OD2 ASP A 106 10.332 -2.948 6.119 1.00 42.33 O ATOM 0 H ASP A 106 8.184 -4.191 2.128 1.00 53.10 H new ATOM 0 HA ASP A 106 7.254 -2.427 4.127 1.00 64.11 H new ATOM 0 HB2 ASP A 106 8.149 -4.690 4.558 1.00 30.44 H new ATOM 0 HB3 ASP A 106 9.730 -4.190 3.990 1.00 30.44 H new ATOM 634 N ALA A 107 10.157 -1.792 2.727 1.00 51.51 N ATOM 635 CA ALA A 107 11.152 -0.777 2.478 1.00 12.11 C ATOM 636 C ALA A 107 10.519 0.440 1.805 1.00 35.41 C ATOM 637 O ALA A 107 10.840 1.577 2.138 1.00 62.15 O ATOM 638 CB ALA A 107 12.262 -1.357 1.635 1.00 23.51 C ATOM 0 H ALA A 107 10.340 -2.677 2.254 1.00 51.51 H new ATOM 0 HA ALA A 107 11.575 -0.443 3.426 1.00 12.11 H new ATOM 0 HB1 ALA A 107 13.014 -0.591 1.446 1.00 23.51 H new ATOM 0 HB2 ALA A 107 12.720 -2.193 2.163 1.00 23.51 H new ATOM 0 HB3 ALA A 107 11.854 -1.706 0.686 1.00 23.51 H new ATOM 644 N TYR A 108 9.603 0.175 0.883 1.00 40.53 N ATOM 645 CA TYR A 108 8.837 1.196 0.183 1.00 0.20 C ATOM 646 C TYR A 108 8.126 2.085 1.182 1.00 74.31 C ATOM 647 O TYR A 108 8.345 3.285 1.208 1.00 63.33 O ATOM 648 CB TYR A 108 7.826 0.516 -0.764 1.00 74.11 C ATOM 649 CG TYR A 108 6.890 1.435 -1.532 1.00 4.14 C ATOM 650 CD1 TYR A 108 7.318 2.113 -2.651 1.00 63.32 C ATOM 651 CD2 TYR A 108 5.565 1.582 -1.155 1.00 23.50 C ATOM 652 CE1 TYR A 108 6.467 2.915 -3.378 1.00 42.04 C ATOM 653 CE2 TYR A 108 4.703 2.388 -1.871 1.00 62.11 C ATOM 654 CZ TYR A 108 5.161 3.053 -2.985 1.00 51.21 C ATOM 655 OH TYR A 108 4.302 3.842 -3.723 1.00 25.40 O ATOM 0 H TYR A 108 9.367 -0.775 0.596 1.00 40.53 H new ATOM 0 HA TYR A 108 9.508 1.819 -0.408 1.00 0.20 H new ATOM 0 HB2 TYR A 108 8.383 -0.082 -1.485 1.00 74.11 H new ATOM 0 HB3 TYR A 108 7.220 -0.174 -0.177 1.00 74.11 H new ATOM 0 HD1 TYR A 108 8.346 2.013 -2.966 1.00 63.32 H new ATOM 0 HD2 TYR A 108 5.200 1.056 -0.285 1.00 23.50 H new ATOM 0 HE1 TYR A 108 6.827 3.433 -4.254 1.00 42.04 H new ATOM 0 HE2 TYR A 108 3.675 2.496 -1.559 1.00 62.11 H new ATOM 0 HH TYR A 108 3.413 3.833 -3.310 1.00 25.40 H new ATOM 665 N HIS A 109 7.348 1.481 2.061 1.00 35.12 N ATOM 666 CA HIS A 109 6.595 2.242 3.040 1.00 61.34 C ATOM 667 C HIS A 109 7.461 2.769 4.178 1.00 21.02 C ATOM 668 O HIS A 109 7.034 3.632 4.951 1.00 50.40 O ATOM 669 CB HIS A 109 5.376 1.478 3.566 1.00 54.21 C ATOM 670 CG HIS A 109 4.295 1.339 2.540 1.00 13.43 C ATOM 671 ND1 HIS A 109 3.417 2.351 2.215 1.00 31.23 N ATOM 672 CD2 HIS A 109 3.990 0.306 1.729 1.00 13.12 C ATOM 673 CE1 HIS A 109 2.627 1.923 1.235 1.00 20.04 C ATOM 674 NE2 HIS A 109 2.930 0.674 0.897 1.00 64.35 N ATOM 0 H HIS A 109 7.221 0.470 2.117 1.00 35.12 H new ATOM 0 HA HIS A 109 6.220 3.115 2.505 1.00 61.34 H new ATOM 0 HB2 HIS A 109 5.688 0.487 3.896 1.00 54.21 H new ATOM 0 HB3 HIS A 109 4.978 1.994 4.440 1.00 54.21 H new ATOM 0 HD2 HIS A 109 4.486 -0.653 1.724 1.00 13.12 H new ATOM 0 HE1 HIS A 109 1.845 2.510 0.776 1.00 20.04 H new ATOM 0 HE2 HIS A 109 2.482 0.103 0.180 1.00 64.35 H new ATOM 682 N ALA A 110 8.659 2.253 4.299 1.00 51.00 N ATOM 683 CA ALA A 110 9.588 2.733 5.298 1.00 33.14 C ATOM 684 C ALA A 110 10.481 3.844 4.746 1.00 33.31 C ATOM 685 O ALA A 110 11.142 4.556 5.512 1.00 10.44 O ATOM 686 CB ALA A 110 10.431 1.594 5.845 1.00 13.41 C ATOM 0 H ALA A 110 9.017 1.497 3.716 1.00 51.00 H new ATOM 0 HA ALA A 110 9.001 3.152 6.115 1.00 33.14 H new ATOM 0 HB1 ALA A 110 11.122 1.980 6.595 1.00 13.41 H new ATOM 0 HB2 ALA A 110 9.781 0.847 6.301 1.00 13.41 H new ATOM 0 HB3 ALA A 110 10.996 1.137 5.033 1.00 13.41 H new ATOM 692 N ALA A 111 10.526 3.985 3.433 1.00 44.33 N ATOM 693 CA ALA A 111 11.328 5.018 2.819 1.00 63.33 C ATOM 694 C ALA A 111 10.443 6.140 2.439 1.00 35.12 C ATOM 695 O ALA A 111 10.755 7.315 2.630 1.00 30.24 O ATOM 696 CB ALA A 111 11.998 4.490 1.567 1.00 45.23 C ATOM 0 H ALA A 111 10.016 3.396 2.775 1.00 44.33 H new ATOM 0 HA ALA A 111 12.091 5.345 3.525 1.00 63.33 H new ATOM 0 HB1 ALA A 111 12.599 5.279 1.115 1.00 45.23 H new ATOM 0 HB2 ALA A 111 12.640 3.648 1.825 1.00 45.23 H new ATOM 0 HB3 ALA A 111 11.238 4.162 0.858 1.00 45.23 H new ATOM 702 N THR A 112 9.338 5.759 1.928 1.00 72.51 N ATOM 703 CA THR A 112 8.385 6.603 1.388 1.00 14.43 C ATOM 704 C THR A 112 7.068 6.476 2.191 1.00 3.00 C ATOM 705 O THR A 112 6.828 7.330 3.077 1.00 3.20 O ATOM 706 CB THR A 112 8.249 6.200 -0.094 1.00 23.12 C ATOM 707 OG1 THR A 112 9.482 6.518 -0.794 1.00 11.24 O ATOM 708 CG2 THR A 112 7.103 6.865 -0.747 1.00 74.31 C ATOM 709 OXT THR A 112 6.320 5.506 2.011 1.00 40.01 O ATOM 0 H THR A 112 9.070 4.776 1.880 1.00 72.51 H new ATOM 0 HA THR A 112 8.661 7.656 1.445 1.00 14.43 H new ATOM 0 HB THR A 112 8.063 5.127 -0.137 1.00 23.12 H new ATOM 0 HG1 THR A 112 9.898 5.691 -1.116 1.00 11.24 H new ATOM 0 HG21 THR A 112 7.046 6.552 -1.789 1.00 74.31 H new ATOM 0 HG22 THR A 112 6.182 6.589 -0.234 1.00 74.31 H new ATOM 0 HG23 THR A 112 7.234 7.946 -0.700 1.00 74.31 H new