USER MOD reduce.3.24.130724 H: found=0, std=0, add=153, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 153 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= 1.02 K(o=1,f=0) USER MOD Single : A 108 TYR OH : rot 180:sc= 0 USER MOD Single : A 109 HIS : no HD1:sc= -0.893 K(o=-0.89,f=0.21) USER MOD ----------------------------------------------------------------- ATOM 224 N ALA A 81 2.366 -1.099 -8.572 1.00 24.54 N ATOM 225 CA ALA A 81 3.239 -0.697 -9.660 1.00 73.52 C ATOM 226 C ALA A 81 4.266 0.288 -9.163 1.00 71.01 C ATOM 227 O ALA A 81 5.441 0.139 -9.440 1.00 64.22 O ATOM 228 CB ALA A 81 2.465 -0.137 -10.849 1.00 52.32 C ATOM 0 HA ALA A 81 3.752 -1.589 -10.019 1.00 73.52 H new ATOM 0 HB1 ALA A 81 3.163 0.149 -11.636 1.00 52.32 H new ATOM 0 HB2 ALA A 81 1.782 -0.897 -11.229 1.00 52.32 H new ATOM 0 HB3 ALA A 81 1.896 0.738 -10.533 1.00 52.32 H new ATOM 234 N ALA A 82 3.826 1.249 -8.363 1.00 63.24 N ATOM 235 CA ALA A 82 4.716 2.252 -7.796 1.00 73.42 C ATOM 236 C ALA A 82 5.787 1.613 -6.911 1.00 45.41 C ATOM 237 O ALA A 82 6.922 2.094 -6.865 1.00 55.44 O ATOM 238 CB ALA A 82 3.937 3.298 -7.030 1.00 70.23 C ATOM 0 H ALA A 82 2.849 1.355 -8.090 1.00 63.24 H new ATOM 0 HA ALA A 82 5.223 2.746 -8.624 1.00 73.42 H new ATOM 0 HB1 ALA A 82 4.626 4.035 -6.617 1.00 70.23 H new ATOM 0 HB2 ALA A 82 3.236 3.793 -7.701 1.00 70.23 H new ATOM 0 HB3 ALA A 82 3.387 2.821 -6.219 1.00 70.23 H new ATOM 244 N ILE A 83 5.425 0.522 -6.222 1.00 35.34 N ATOM 245 CA ILE A 83 6.383 -0.239 -5.416 1.00 31.10 C ATOM 246 C ILE A 83 7.471 -0.812 -6.324 1.00 4.43 C ATOM 247 O ILE A 83 8.662 -0.679 -6.045 1.00 41.40 O ATOM 248 CB ILE A 83 5.705 -1.408 -4.628 1.00 63.25 C ATOM 249 CG1 ILE A 83 4.627 -0.869 -3.683 1.00 64.34 C ATOM 250 CG2 ILE A 83 6.751 -2.202 -3.835 1.00 4.21 C ATOM 251 CD1 ILE A 83 3.850 -1.937 -2.940 1.00 23.32 C ATOM 0 H ILE A 83 4.476 0.149 -6.208 1.00 35.34 H new ATOM 0 HA ILE A 83 6.811 0.448 -4.686 1.00 31.10 H new ATOM 0 HB ILE A 83 5.234 -2.075 -5.350 1.00 63.25 H new ATOM 0 HG12 ILE A 83 5.098 -0.208 -2.955 1.00 64.34 H new ATOM 0 HG13 ILE A 83 3.927 -0.263 -4.259 1.00 64.34 H new ATOM 0 HG21 ILE A 83 6.260 -3.011 -3.294 1.00 4.21 H new ATOM 0 HG22 ILE A 83 7.488 -2.619 -4.521 1.00 4.21 H new ATOM 0 HG23 ILE A 83 7.249 -1.541 -3.126 1.00 4.21 H new ATOM 0 HD11 ILE A 83 3.109 -1.465 -2.295 1.00 23.32 H new ATOM 0 HD12 ILE A 83 3.347 -2.586 -3.657 1.00 23.32 H new ATOM 0 HD13 ILE A 83 4.535 -2.529 -2.333 1.00 23.32 H new ATOM 263 N ARG A 84 7.042 -1.409 -7.439 1.00 61.10 N ATOM 264 CA ARG A 84 7.958 -2.005 -8.424 1.00 2.10 C ATOM 265 C ARG A 84 8.867 -0.934 -8.988 1.00 31.11 C ATOM 266 O ARG A 84 10.064 -1.138 -9.138 1.00 41.23 O ATOM 267 CB ARG A 84 7.194 -2.616 -9.600 1.00 72.01 C ATOM 268 CG ARG A 84 6.139 -3.628 -9.237 1.00 10.30 C ATOM 269 CD ARG A 84 5.359 -4.036 -10.471 1.00 33.42 C ATOM 270 NE ARG A 84 4.145 -4.785 -10.135 1.00 11.00 N ATOM 271 CZ ARG A 84 2.918 -4.467 -10.573 1.00 71.53 C ATOM 272 NH1 ARG A 84 2.758 -3.503 -11.474 1.00 41.32 N ATOM 273 NH2 ARG A 84 1.857 -5.134 -10.134 1.00 15.35 N ATOM 0 H ARG A 84 6.056 -1.494 -7.687 1.00 61.10 H new ATOM 0 HA ARG A 84 8.526 -2.781 -7.911 1.00 2.10 H new ATOM 0 HB2 ARG A 84 6.721 -1.810 -10.160 1.00 72.01 H new ATOM 0 HB3 ARG A 84 7.912 -3.091 -10.269 1.00 72.01 H new ATOM 0 HG2 ARG A 84 6.605 -4.504 -8.786 1.00 10.30 H new ATOM 0 HG3 ARG A 84 5.463 -3.208 -8.493 1.00 10.30 H new ATOM 0 HD2 ARG A 84 5.089 -3.146 -11.039 1.00 33.42 H new ATOM 0 HD3 ARG A 84 5.993 -4.645 -11.115 1.00 33.42 H new ATOM 0 HE ARG A 84 4.239 -5.600 -9.529 1.00 11.00 H new ATOM 0 HH11 ARG A 84 3.570 -3.002 -11.835 1.00 41.32 H new ATOM 0 HH12 ARG A 84 1.823 -3.264 -11.805 1.00 41.32 H new ATOM 0 HH21 ARG A 84 1.973 -5.892 -9.461 1.00 15.35 H new ATOM 0 HH22 ARG A 84 0.926 -4.889 -10.470 1.00 15.35 H new ATOM 287 N GLU A 85 8.288 0.214 -9.271 1.00 35.31 N ATOM 288 CA GLU A 85 9.005 1.318 -9.875 1.00 33.31 C ATOM 289 C GLU A 85 9.989 1.914 -8.914 1.00 34.51 C ATOM 290 O GLU A 85 11.069 2.273 -9.302 1.00 15.31 O ATOM 291 CB GLU A 85 8.055 2.379 -10.426 1.00 3.31 C ATOM 292 CG GLU A 85 7.036 1.824 -11.410 1.00 1.21 C ATOM 293 CD GLU A 85 7.663 1.048 -12.546 1.00 44.11 C ATOM 294 OE1 GLU A 85 7.681 1.544 -13.678 1.00 62.41 O ATOM 295 OE2 GLU A 85 8.130 -0.087 -12.340 1.00 33.31 O ATOM 0 H GLU A 85 7.304 0.409 -9.088 1.00 35.31 H new ATOM 0 HA GLU A 85 9.564 0.918 -10.721 1.00 33.31 H new ATOM 0 HB2 GLU A 85 7.529 2.851 -9.596 1.00 3.31 H new ATOM 0 HB3 GLU A 85 8.638 3.158 -10.918 1.00 3.31 H new ATOM 0 HG2 GLU A 85 6.341 1.176 -10.876 1.00 1.21 H new ATOM 0 HG3 GLU A 85 6.452 2.648 -11.821 1.00 1.21 H new ATOM 302 N TRP A 86 9.613 1.993 -7.660 1.00 4.23 N ATOM 303 CA TRP A 86 10.503 2.449 -6.604 1.00 31.21 C ATOM 304 C TRP A 86 11.659 1.453 -6.458 1.00 20.35 C ATOM 305 O TRP A 86 12.835 1.831 -6.330 1.00 62.31 O ATOM 306 CB TRP A 86 9.706 2.571 -5.298 1.00 33.01 C ATOM 307 CG TRP A 86 10.508 2.858 -4.063 1.00 10.31 C ATOM 308 CD1 TRP A 86 10.847 4.071 -3.559 1.00 45.14 C ATOM 309 CD2 TRP A 86 11.041 1.888 -3.163 1.00 72.32 C ATOM 310 NE1 TRP A 86 11.572 3.915 -2.406 1.00 44.10 N ATOM 311 CE2 TRP A 86 11.706 2.577 -2.144 1.00 13.00 C ATOM 312 CE3 TRP A 86 11.021 0.500 -3.140 1.00 40.23 C ATOM 313 CZ2 TRP A 86 12.350 1.916 -1.099 1.00 52.23 C ATOM 314 CZ3 TRP A 86 11.653 -0.154 -2.117 1.00 1.35 C ATOM 315 CH2 TRP A 86 12.313 0.551 -1.105 1.00 42.35 C ATOM 0 H TRP A 86 8.679 1.743 -7.336 1.00 4.23 H new ATOM 0 HA TRP A 86 10.920 3.426 -6.847 1.00 31.21 H new ATOM 0 HB2 TRP A 86 8.967 3.363 -5.419 1.00 33.01 H new ATOM 0 HB3 TRP A 86 9.156 1.643 -5.143 1.00 33.01 H new ATOM 0 HD1 TRP A 86 10.584 5.021 -4.001 1.00 45.14 H new ATOM 0 HE1 TRP A 86 11.950 4.672 -1.836 1.00 44.10 H new ATOM 0 HE3 TRP A 86 10.515 -0.055 -3.916 1.00 40.23 H new ATOM 0 HZ2 TRP A 86 12.857 2.461 -0.317 1.00 52.23 H new ATOM 0 HZ3 TRP A 86 11.642 -1.234 -2.091 1.00 1.35 H new ATOM 0 HH2 TRP A 86 12.803 0.005 -0.313 1.00 42.35 H new ATOM 326 N ALA A 87 11.320 0.193 -6.515 1.00 53.55 N ATOM 327 CA ALA A 87 12.284 -0.865 -6.425 1.00 15.11 C ATOM 328 C ALA A 87 13.233 -0.833 -7.630 1.00 60.34 C ATOM 329 O ALA A 87 14.413 -1.065 -7.479 1.00 64.54 O ATOM 330 CB ALA A 87 11.577 -2.197 -6.318 1.00 51.25 C ATOM 0 H ALA A 87 10.358 -0.128 -6.626 1.00 53.55 H new ATOM 0 HA ALA A 87 12.886 -0.724 -5.527 1.00 15.11 H new ATOM 0 HB1 ALA A 87 12.315 -2.996 -6.250 1.00 51.25 H new ATOM 0 HB2 ALA A 87 10.950 -2.205 -5.427 1.00 51.25 H new ATOM 0 HB3 ALA A 87 10.956 -2.351 -7.200 1.00 51.25 H new ATOM 336 N ARG A 88 12.711 -0.531 -8.819 1.00 32.53 N ATOM 337 CA ARG A 88 13.551 -0.405 -10.020 1.00 34.14 C ATOM 338 C ARG A 88 14.339 0.910 -10.001 1.00 53.24 C ATOM 339 O ARG A 88 15.455 0.979 -10.501 1.00 20.14 O ATOM 340 CB ARG A 88 12.742 -0.551 -11.342 1.00 13.45 C ATOM 341 CG ARG A 88 12.100 -1.929 -11.524 1.00 65.21 C ATOM 342 CD ARG A 88 11.600 -2.186 -12.957 1.00 65.34 C ATOM 343 NE ARG A 88 10.472 -1.331 -13.398 1.00 52.11 N ATOM 344 CZ ARG A 88 9.998 -1.288 -14.670 1.00 75.35 C ATOM 345 NH1 ARG A 88 10.510 -2.085 -15.608 1.00 64.25 N ATOM 346 NH2 ARG A 88 9.002 -0.474 -14.980 1.00 3.22 N ATOM 0 H ARG A 88 11.717 -0.369 -8.981 1.00 32.53 H new ATOM 0 HA ARG A 88 14.257 -1.235 -9.995 1.00 34.14 H new ATOM 0 HB2 ARG A 88 11.961 0.209 -11.365 1.00 13.45 H new ATOM 0 HB3 ARG A 88 13.404 -0.354 -12.186 1.00 13.45 H new ATOM 0 HG2 ARG A 88 12.825 -2.698 -11.257 1.00 65.21 H new ATOM 0 HG3 ARG A 88 11.263 -2.026 -10.832 1.00 65.21 H new ATOM 0 HD2 ARG A 88 12.433 -2.044 -13.646 1.00 65.34 H new ATOM 0 HD3 ARG A 88 11.296 -3.230 -13.036 1.00 65.34 H new ATOM 0 HE ARG A 88 10.023 -0.737 -12.701 1.00 52.11 H new ATOM 0 HH11 ARG A 88 11.262 -2.732 -15.372 1.00 64.25 H new ATOM 0 HH12 ARG A 88 10.149 -2.048 -16.561 1.00 64.25 H new ATOM 0 HH21 ARG A 88 8.589 0.123 -14.263 1.00 3.22 H new ATOM 0 HH22 ARG A 88 8.647 -0.443 -15.936 1.00 3.22 H new ATOM 360 N ARG A 89 13.734 1.932 -9.406 1.00 41.21 N ATOM 361 CA ARG A 89 14.328 3.270 -9.198 1.00 71.12 C ATOM 362 C ARG A 89 15.624 3.119 -8.414 1.00 11.32 C ATOM 363 O ARG A 89 16.638 3.752 -8.718 1.00 61.05 O ATOM 364 CB ARG A 89 13.318 4.100 -8.387 1.00 54.34 C ATOM 365 CG ARG A 89 13.660 5.543 -8.070 1.00 24.22 C ATOM 366 CD ARG A 89 12.566 6.109 -7.160 1.00 13.05 C ATOM 367 NE ARG A 89 12.727 7.532 -6.852 1.00 11.11 N ATOM 368 CZ ARG A 89 12.270 8.137 -5.738 1.00 60.51 C ATOM 369 NH1 ARG A 89 11.737 7.430 -4.750 1.00 62.44 N ATOM 370 NH2 ARG A 89 12.377 9.443 -5.607 1.00 32.00 N ATOM 0 H ARG A 89 12.785 1.861 -9.039 1.00 41.21 H new ATOM 0 HA ARG A 89 14.546 3.759 -10.147 1.00 71.12 H new ATOM 0 HB2 ARG A 89 12.372 4.094 -8.929 1.00 54.34 H new ATOM 0 HB3 ARG A 89 13.147 3.584 -7.442 1.00 54.34 H new ATOM 0 HG2 ARG A 89 14.631 5.604 -7.579 1.00 24.22 H new ATOM 0 HG3 ARG A 89 13.730 6.127 -8.988 1.00 24.22 H new ATOM 0 HD2 ARG A 89 11.597 5.958 -7.636 1.00 13.05 H new ATOM 0 HD3 ARG A 89 12.555 5.545 -6.228 1.00 13.05 H new ATOM 0 HE ARG A 89 13.222 8.108 -7.532 1.00 11.11 H new ATOM 0 HH11 ARG A 89 11.669 6.415 -4.828 1.00 62.44 H new ATOM 0 HH12 ARG A 89 11.395 7.901 -3.912 1.00 62.44 H new ATOM 0 HH21 ARG A 89 12.806 9.997 -6.349 1.00 32.00 H new ATOM 0 HH22 ARG A 89 12.031 9.901 -4.764 1.00 32.00 H new ATOM 384 N ASN A 90 15.564 2.279 -7.403 1.00 44.23 N ATOM 385 CA ASN A 90 16.726 1.940 -6.602 1.00 64.11 C ATOM 386 C ASN A 90 17.572 0.901 -7.310 1.00 31.23 C ATOM 387 O ASN A 90 18.746 1.122 -7.609 1.00 44.41 O ATOM 388 CB ASN A 90 16.304 1.420 -5.218 1.00 33.00 C ATOM 389 CG ASN A 90 15.795 2.508 -4.299 1.00 3.12 C ATOM 390 OD1 ASN A 90 16.572 3.161 -3.596 1.00 14.44 O ATOM 391 ND2 ASN A 90 14.509 2.694 -4.266 1.00 74.32 N ATOM 0 H ASN A 90 14.707 1.809 -7.111 1.00 44.23 H new ATOM 0 HA ASN A 90 17.318 2.845 -6.466 1.00 64.11 H new ATOM 0 HB2 ASN A 90 15.527 0.666 -5.342 1.00 33.00 H new ATOM 0 HB3 ASN A 90 17.155 0.926 -4.748 1.00 33.00 H new ATOM 0 HD21 ASN A 90 14.111 3.398 -3.645 1.00 74.32 H new ATOM 0 HD22 ASN A 90 13.897 2.135 -4.861 1.00 74.32 H new ATOM 551 N PRO A 101 8.949 -8.779 -3.590 1.00 24.22 N ATOM 552 CA PRO A 101 9.433 -9.114 -2.255 1.00 10.32 C ATOM 553 C PRO A 101 8.681 -8.324 -1.193 1.00 50.44 C ATOM 554 O PRO A 101 8.551 -7.097 -1.289 1.00 25.40 O ATOM 555 CB PRO A 101 10.908 -8.702 -2.289 1.00 53.21 C ATOM 556 CG PRO A 101 11.277 -8.739 -3.728 1.00 74.30 C ATOM 557 CD PRO A 101 10.043 -8.329 -4.477 1.00 51.21 C ATOM 0 HA PRO A 101 9.291 -10.166 -2.007 1.00 10.32 H new ATOM 0 HB2 PRO A 101 11.051 -7.706 -1.869 1.00 53.21 H new ATOM 0 HB3 PRO A 101 11.524 -9.386 -1.705 1.00 53.21 H new ATOM 0 HG2 PRO A 101 12.105 -8.061 -3.937 1.00 74.30 H new ATOM 0 HG3 PRO A 101 11.600 -9.737 -4.023 1.00 74.30 H new ATOM 0 HD2 PRO A 101 10.011 -7.252 -4.643 1.00 51.21 H new ATOM 0 HD3 PRO A 101 9.989 -8.804 -5.457 1.00 51.21 H new ATOM 565 N ALA A 102 8.187 -9.029 -0.194 1.00 34.54 N ATOM 566 CA ALA A 102 7.441 -8.433 0.909 1.00 55.45 C ATOM 567 C ALA A 102 8.318 -7.442 1.642 1.00 20.44 C ATOM 568 O ALA A 102 7.849 -6.410 2.121 1.00 72.42 O ATOM 569 CB ALA A 102 6.942 -9.512 1.855 1.00 34.43 C ATOM 0 H ALA A 102 8.290 -10.041 -0.120 1.00 34.54 H new ATOM 0 HA ALA A 102 6.574 -7.906 0.510 1.00 55.45 H new ATOM 0 HB1 ALA A 102 6.387 -9.051 2.672 1.00 34.43 H new ATOM 0 HB2 ALA A 102 6.289 -10.197 1.314 1.00 34.43 H new ATOM 0 HB3 ALA A 102 7.791 -10.063 2.258 1.00 34.43 H new ATOM 575 N ASP A 103 9.606 -7.749 1.673 1.00 21.32 N ATOM 576 CA ASP A 103 10.603 -6.877 2.268 1.00 13.34 C ATOM 577 C ASP A 103 10.691 -5.591 1.493 1.00 50.34 C ATOM 578 O ASP A 103 10.809 -4.523 2.074 1.00 30.44 O ATOM 579 CB ASP A 103 11.975 -7.554 2.344 1.00 4.32 C ATOM 580 CG ASP A 103 11.997 -8.678 3.338 1.00 2.12 C ATOM 581 OD1 ASP A 103 11.814 -9.854 2.943 1.00 51.42 O ATOM 582 OD2 ASP A 103 12.143 -8.409 4.549 1.00 51.30 O ATOM 0 H ASP A 103 9.988 -8.612 1.285 1.00 21.32 H new ATOM 0 HA ASP A 103 10.291 -6.658 3.289 1.00 13.34 H new ATOM 0 HB2 ASP A 103 12.245 -7.936 1.360 1.00 4.32 H new ATOM 0 HB3 ASP A 103 12.729 -6.815 2.617 1.00 4.32 H new ATOM 587 N VAL A 104 10.565 -5.696 0.174 1.00 74.34 N ATOM 588 CA VAL A 104 10.575 -4.523 -0.694 1.00 70.42 C ATOM 589 C VAL A 104 9.309 -3.689 -0.476 1.00 4.33 C ATOM 590 O VAL A 104 9.376 -2.465 -0.365 1.00 71.44 O ATOM 591 CB VAL A 104 10.747 -4.921 -2.196 1.00 52.44 C ATOM 592 CG1 VAL A 104 10.341 -3.789 -3.136 1.00 65.15 C ATOM 593 CG2 VAL A 104 12.196 -5.304 -2.461 1.00 42.42 C ATOM 0 H VAL A 104 10.455 -6.583 -0.318 1.00 74.34 H new ATOM 0 HA VAL A 104 11.437 -3.911 -0.428 1.00 70.42 H new ATOM 0 HB VAL A 104 10.091 -5.769 -2.391 1.00 52.44 H new ATOM 0 HG11 VAL A 104 10.476 -4.108 -4.169 1.00 65.15 H new ATOM 0 HG12 VAL A 104 9.294 -3.535 -2.969 1.00 65.15 H new ATOM 0 HG13 VAL A 104 10.962 -2.915 -2.942 1.00 65.15 H new ATOM 0 HG21 VAL A 104 12.313 -5.581 -3.509 1.00 42.42 H new ATOM 0 HG22 VAL A 104 12.843 -4.457 -2.235 1.00 42.42 H new ATOM 0 HG23 VAL A 104 12.470 -6.149 -1.829 1.00 42.42 H new ATOM 603 N ILE A 105 8.177 -4.367 -0.368 1.00 60.10 N ATOM 604 CA ILE A 105 6.888 -3.717 -0.119 1.00 41.02 C ATOM 605 C ILE A 105 6.931 -2.939 1.191 1.00 55.14 C ATOM 606 O ILE A 105 6.612 -1.751 1.235 1.00 21.05 O ATOM 607 CB ILE A 105 5.737 -4.763 -0.059 1.00 54.14 C ATOM 608 CG1 ILE A 105 5.638 -5.501 -1.393 1.00 15.32 C ATOM 609 CG2 ILE A 105 4.399 -4.103 0.301 1.00 63.23 C ATOM 610 CD1 ILE A 105 4.612 -6.620 -1.418 1.00 32.44 C ATOM 0 H ILE A 105 8.120 -5.382 -0.449 1.00 60.10 H new ATOM 0 HA ILE A 105 6.697 -3.031 -0.944 1.00 41.02 H new ATOM 0 HB ILE A 105 5.966 -5.482 0.728 1.00 54.14 H new ATOM 0 HG12 ILE A 105 5.392 -4.782 -2.174 1.00 15.32 H new ATOM 0 HG13 ILE A 105 6.616 -5.916 -1.638 1.00 15.32 H new ATOM 0 HG21 ILE A 105 3.617 -4.861 0.334 1.00 63.23 H new ATOM 0 HG22 ILE A 105 4.481 -3.623 1.276 1.00 63.23 H new ATOM 0 HG23 ILE A 105 4.148 -3.356 -0.452 1.00 63.23 H new ATOM 0 HD11 ILE A 105 4.609 -7.089 -2.402 1.00 32.44 H new ATOM 0 HD12 ILE A 105 4.866 -7.364 -0.663 1.00 32.44 H new ATOM 0 HD13 ILE A 105 3.623 -6.212 -1.207 1.00 32.44 H new ATOM 622 N ASP A 106 7.385 -3.593 2.235 1.00 14.12 N ATOM 623 CA ASP A 106 7.438 -2.979 3.551 1.00 10.42 C ATOM 624 C ASP A 106 8.448 -1.844 3.576 1.00 60.40 C ATOM 625 O ASP A 106 8.210 -0.790 4.191 1.00 65.42 O ATOM 626 CB ASP A 106 7.760 -4.017 4.615 1.00 21.04 C ATOM 627 CG ASP A 106 7.796 -3.423 5.993 1.00 25.12 C ATOM 628 OD1 ASP A 106 6.730 -3.036 6.510 1.00 41.45 O ATOM 629 OD2 ASP A 106 8.886 -3.362 6.594 1.00 43.13 O ATOM 0 H ASP A 106 7.725 -4.554 2.203 1.00 14.12 H new ATOM 0 HA ASP A 106 6.456 -2.560 3.773 1.00 10.42 H new ATOM 0 HB2 ASP A 106 7.014 -4.811 4.583 1.00 21.04 H new ATOM 0 HB3 ASP A 106 8.724 -4.475 4.393 1.00 21.04 H new ATOM 634 N ALA A 107 9.554 -2.040 2.866 1.00 72.54 N ATOM 635 CA ALA A 107 10.583 -1.027 2.740 1.00 64.20 C ATOM 636 C ALA A 107 10.016 0.202 2.056 1.00 30.44 C ATOM 637 O ALA A 107 10.257 1.322 2.494 1.00 25.32 O ATOM 638 CB ALA A 107 11.762 -1.563 1.955 1.00 54.02 C ATOM 0 H ALA A 107 9.757 -2.905 2.365 1.00 72.54 H new ATOM 0 HA ALA A 107 10.928 -0.753 3.737 1.00 64.20 H new ATOM 0 HB1 ALA A 107 12.525 -0.789 1.870 1.00 54.02 H new ATOM 0 HB2 ALA A 107 12.179 -2.428 2.470 1.00 54.02 H new ATOM 0 HB3 ALA A 107 11.432 -1.858 0.959 1.00 54.02 H new ATOM 644 N TYR A 108 9.246 -0.025 1.004 1.00 12.43 N ATOM 645 CA TYR A 108 8.570 1.027 0.257 1.00 25.11 C ATOM 646 C TYR A 108 7.628 1.812 1.164 1.00 70.11 C ATOM 647 O TYR A 108 7.611 3.044 1.136 1.00 21.21 O ATOM 648 CB TYR A 108 7.790 0.411 -0.923 1.00 43.44 C ATOM 649 CG TYR A 108 6.899 1.382 -1.675 1.00 51.44 C ATOM 650 CD1 TYR A 108 7.389 2.120 -2.724 1.00 44.40 C ATOM 651 CD2 TYR A 108 5.566 1.553 -1.322 1.00 2.12 C ATOM 652 CE1 TYR A 108 6.590 3.006 -3.407 1.00 43.30 C ATOM 653 CE2 TYR A 108 4.759 2.434 -1.999 1.00 21.12 C ATOM 654 CZ TYR A 108 5.275 3.160 -3.038 1.00 65.34 C ATOM 655 OH TYR A 108 4.472 4.053 -3.709 1.00 70.11 O ATOM 0 H TYR A 108 9.069 -0.961 0.638 1.00 12.43 H new ATOM 0 HA TYR A 108 9.319 1.717 -0.132 1.00 25.11 H new ATOM 0 HB2 TYR A 108 8.503 -0.023 -1.624 1.00 43.44 H new ATOM 0 HB3 TYR A 108 7.175 -0.407 -0.546 1.00 43.44 H new ATOM 0 HD1 TYR A 108 8.421 2.002 -3.018 1.00 44.40 H new ATOM 0 HD2 TYR A 108 5.157 0.983 -0.501 1.00 2.12 H new ATOM 0 HE1 TYR A 108 6.994 3.578 -4.229 1.00 43.30 H new ATOM 0 HE2 TYR A 108 3.724 2.553 -1.713 1.00 21.12 H new ATOM 0 HH TYR A 108 3.572 4.038 -3.323 1.00 70.11 H new ATOM 665 N HIS A 109 6.864 1.091 1.970 1.00 23.34 N ATOM 666 CA HIS A 109 5.916 1.705 2.900 1.00 11.12 C ATOM 667 C HIS A 109 6.617 2.428 4.047 1.00 45.22 C ATOM 668 O HIS A 109 6.045 3.323 4.662 1.00 70.54 O ATOM 669 CB HIS A 109 4.890 0.684 3.432 1.00 50.50 C ATOM 670 CG HIS A 109 3.812 0.315 2.441 1.00 32.53 C ATOM 671 ND1 HIS A 109 2.484 0.648 2.597 1.00 23.12 N ATOM 672 CD2 HIS A 109 3.880 -0.381 1.280 1.00 62.20 C ATOM 673 CE1 HIS A 109 1.803 0.161 1.560 1.00 74.33 C ATOM 674 NE2 HIS A 109 2.606 -0.475 0.724 1.00 11.33 N ATOM 0 H HIS A 109 6.879 0.072 2.002 1.00 23.34 H new ATOM 0 HA HIS A 109 5.370 2.457 2.330 1.00 11.12 H new ATOM 0 HB2 HIS A 109 5.417 -0.222 3.732 1.00 50.50 H new ATOM 0 HB3 HIS A 109 4.421 1.091 4.328 1.00 50.50 H new ATOM 0 HD2 HIS A 109 4.780 -0.797 0.853 1.00 62.20 H new ATOM 0 HE1 HIS A 109 0.738 0.271 1.421 1.00 74.33 H new ATOM 0 HE2 HIS A 109 2.347 -0.938 -0.147 1.00 11.33 H new ATOM 682 N ALA A 110 7.836 2.026 4.349 1.00 41.32 N ATOM 683 CA ALA A 110 8.622 2.703 5.369 1.00 44.14 C ATOM 684 C ALA A 110 9.400 3.879 4.763 1.00 3.23 C ATOM 685 O ALA A 110 9.815 4.807 5.474 1.00 33.25 O ATOM 686 CB ALA A 110 9.576 1.727 6.038 1.00 34.24 C ATOM 0 H ALA A 110 8.305 1.236 3.906 1.00 41.32 H new ATOM 0 HA ALA A 110 7.939 3.095 6.123 1.00 44.14 H new ATOM 0 HB1 ALA A 110 10.157 2.249 6.798 1.00 34.24 H new ATOM 0 HB2 ALA A 110 9.006 0.923 6.505 1.00 34.24 H new ATOM 0 HB3 ALA A 110 10.250 1.308 5.291 1.00 34.24 H new