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= 0.823 K(o=0.82,f=0) USER MOD Single : A 108 TYR OH : rot 180:sc= 0 USER MOD Single : A 109 HIS : no HD1:sc= -0.375 X(o=-0.38,f=0.039) USER MOD ----------------------------------------------------------------- ATOM 224 N ALA A 81 2.041 -1.233 -8.372 1.00 31.22 N ATOM 225 CA ALA A 81 2.818 -1.023 -9.576 1.00 22.01 C ATOM 226 C ALA A 81 3.871 0.038 -9.307 1.00 21.50 C ATOM 227 O ALA A 81 5.012 -0.092 -9.726 1.00 74.23 O ATOM 228 CB ALA A 81 1.920 -0.603 -10.727 1.00 54.11 C ATOM 0 HA ALA A 81 3.306 -1.956 -9.858 1.00 22.01 H new ATOM 0 HB1 ALA A 81 2.523 -0.450 -11.622 1.00 54.11 H new ATOM 0 HB2 ALA A 81 1.182 -1.382 -10.916 1.00 54.11 H new ATOM 0 HB3 ALA A 81 1.410 0.325 -10.470 1.00 54.11 H new ATOM 234 N ALA A 82 3.476 1.068 -8.558 1.00 51.24 N ATOM 235 CA ALA A 82 4.384 2.132 -8.156 1.00 72.04 C ATOM 236 C ALA A 82 5.498 1.574 -7.281 1.00 73.33 C ATOM 237 O ALA A 82 6.645 1.989 -7.384 1.00 42.41 O ATOM 238 CB ALA A 82 3.633 3.225 -7.421 1.00 21.13 C ATOM 0 H ALA A 82 2.522 1.184 -8.217 1.00 51.24 H new ATOM 0 HA ALA A 82 4.828 2.563 -9.053 1.00 72.04 H new ATOM 0 HB1 ALA A 82 4.329 4.011 -7.129 1.00 21.13 H new ATOM 0 HB2 ALA A 82 2.867 3.643 -8.074 1.00 21.13 H new ATOM 0 HB3 ALA A 82 3.162 2.808 -6.531 1.00 21.13 H new ATOM 244 N ILE A 83 5.146 0.598 -6.437 1.00 53.44 N ATOM 245 CA ILE A 83 6.122 -0.077 -5.593 1.00 11.12 C ATOM 246 C ILE A 83 7.125 -0.826 -6.474 1.00 3.25 C ATOM 247 O ILE A 83 8.316 -0.800 -6.218 1.00 23.02 O ATOM 248 CB ILE A 83 5.445 -1.048 -4.576 1.00 71.14 C ATOM 249 CG1 ILE A 83 4.478 -0.260 -3.680 1.00 41.34 C ATOM 250 CG2 ILE A 83 6.499 -1.763 -3.722 1.00 50.30 C ATOM 251 CD1 ILE A 83 3.714 -1.095 -2.669 1.00 40.15 C ATOM 0 H ILE A 83 4.190 0.262 -6.325 1.00 53.44 H new ATOM 0 HA ILE A 83 6.645 0.678 -5.006 1.00 11.12 H new ATOM 0 HB ILE A 83 4.889 -1.805 -5.129 1.00 71.14 H new ATOM 0 HG12 ILE A 83 5.043 0.503 -3.145 1.00 41.34 H new ATOM 0 HG13 ILE A 83 3.761 0.260 -4.315 1.00 41.34 H new ATOM 0 HG21 ILE A 83 6.004 -2.435 -3.020 1.00 50.30 H new ATOM 0 HG22 ILE A 83 7.162 -2.338 -4.368 1.00 50.30 H new ATOM 0 HG23 ILE A 83 7.081 -1.025 -3.169 1.00 50.30 H new ATOM 0 HD11 ILE A 83 3.058 -0.449 -2.085 1.00 40.15 H new ATOM 0 HD12 ILE A 83 3.116 -1.842 -3.191 1.00 40.15 H new ATOM 0 HD13 ILE A 83 4.418 -1.595 -2.004 1.00 40.15 H new ATOM 263 N ARG A 84 6.628 -1.457 -7.544 1.00 34.01 N ATOM 264 CA ARG A 84 7.502 -2.123 -8.518 1.00 45.30 C ATOM 265 C ARG A 84 8.435 -1.122 -9.175 1.00 1.10 C ATOM 266 O ARG A 84 9.620 -1.382 -9.318 1.00 5.31 O ATOM 267 CB ARG A 84 6.716 -2.846 -9.612 1.00 12.53 C ATOM 268 CG ARG A 84 5.924 -4.036 -9.144 1.00 12.32 C ATOM 269 CD ARG A 84 5.240 -4.734 -10.306 1.00 1.24 C ATOM 270 NE ARG A 84 6.206 -5.194 -11.323 1.00 1.42 N ATOM 271 CZ ARG A 84 5.991 -6.190 -12.192 1.00 52.54 C ATOM 272 NH1 ARG A 84 4.832 -6.862 -12.167 1.00 11.21 N ATOM 273 NH2 ARG A 84 6.934 -6.506 -13.089 1.00 64.24 N ATOM 0 H ARG A 84 5.633 -1.521 -7.757 1.00 34.01 H new ATOM 0 HA ARG A 84 8.074 -2.863 -7.957 1.00 45.30 H new ATOM 0 HB2 ARG A 84 6.034 -2.135 -10.079 1.00 12.53 H new ATOM 0 HB3 ARG A 84 7.413 -3.173 -10.384 1.00 12.53 H new ATOM 0 HG2 ARG A 84 6.584 -4.737 -8.633 1.00 12.32 H new ATOM 0 HG3 ARG A 84 5.177 -3.716 -8.418 1.00 12.32 H new ATOM 0 HD2 ARG A 84 4.673 -5.587 -9.933 1.00 1.24 H new ATOM 0 HD3 ARG A 84 4.525 -4.053 -10.767 1.00 1.24 H new ATOM 0 HE ARG A 84 7.106 -4.717 -11.367 1.00 1.42 H new ATOM 0 HH11 ARG A 84 4.114 -6.615 -11.486 1.00 11.21 H new ATOM 0 HH12 ARG A 84 4.668 -7.621 -12.829 1.00 11.21 H new ATOM 0 HH21 ARG A 84 7.813 -5.989 -13.109 1.00 64.24 H new ATOM 0 HH22 ARG A 84 6.773 -7.264 -13.752 1.00 64.24 H new ATOM 287 N GLU A 85 7.892 0.021 -9.559 1.00 13.02 N ATOM 288 CA GLU A 85 8.669 1.075 -10.201 1.00 25.11 C ATOM 289 C GLU A 85 9.756 1.577 -9.257 1.00 2.24 C ATOM 290 O GLU A 85 10.920 1.672 -9.632 1.00 34.25 O ATOM 291 CB GLU A 85 7.771 2.219 -10.664 1.00 51.41 C ATOM 292 CG GLU A 85 6.732 1.815 -11.703 1.00 24.14 C ATOM 293 CD GLU A 85 5.916 2.986 -12.187 1.00 33.41 C ATOM 294 OE1 GLU A 85 4.920 3.355 -11.532 1.00 51.51 O ATOM 295 OE2 GLU A 85 6.274 3.596 -13.222 1.00 53.05 O ATOM 0 H GLU A 85 6.905 0.247 -9.437 1.00 13.02 H new ATOM 0 HA GLU A 85 9.147 0.658 -11.087 1.00 25.11 H new ATOM 0 HB2 GLU A 85 7.259 2.638 -9.798 1.00 51.41 H new ATOM 0 HB3 GLU A 85 8.395 3.011 -11.079 1.00 51.41 H new ATOM 0 HG2 GLU A 85 7.233 1.350 -12.552 1.00 24.14 H new ATOM 0 HG3 GLU A 85 6.067 1.065 -11.275 1.00 24.14 H new ATOM 302 N TRP A 86 9.370 1.833 -8.022 1.00 41.21 N ATOM 303 CA TRP A 86 10.280 2.236 -6.964 1.00 52.20 C ATOM 304 C TRP A 86 11.357 1.154 -6.753 1.00 71.53 C ATOM 305 O TRP A 86 12.561 1.451 -6.613 1.00 14.12 O ATOM 306 CB TRP A 86 9.456 2.479 -5.686 1.00 65.24 C ATOM 307 CG TRP A 86 10.251 2.777 -4.456 1.00 5.44 C ATOM 308 CD1 TRP A 86 10.657 3.995 -4.007 1.00 32.41 C ATOM 309 CD2 TRP A 86 10.713 1.821 -3.502 1.00 10.42 C ATOM 310 NE1 TRP A 86 11.357 3.847 -2.836 1.00 54.24 N ATOM 311 CE2 TRP A 86 11.404 2.519 -2.508 1.00 1.05 C ATOM 312 CE3 TRP A 86 10.611 0.435 -3.409 1.00 60.43 C ATOM 313 CZ2 TRP A 86 11.991 1.877 -1.426 1.00 33.40 C ATOM 314 CZ3 TRP A 86 11.189 -0.196 -2.343 1.00 64.31 C ATOM 315 CH2 TRP A 86 11.874 0.522 -1.363 1.00 24.33 C ATOM 0 H TRP A 86 8.398 1.766 -7.719 1.00 41.21 H new ATOM 0 HA TRP A 86 10.799 3.157 -7.231 1.00 52.20 H new ATOM 0 HB2 TRP A 86 8.774 3.310 -5.867 1.00 65.24 H new ATOM 0 HB3 TRP A 86 8.843 1.598 -5.497 1.00 65.24 H new ATOM 0 HD1 TRP A 86 10.458 4.936 -4.498 1.00 32.41 H new ATOM 0 HE1 TRP A 86 11.775 4.605 -2.297 1.00 54.24 H new ATOM 0 HE3 TRP A 86 10.085 -0.130 -4.164 1.00 60.43 H new ATOM 0 HZ2 TRP A 86 12.520 2.431 -0.664 1.00 33.40 H new ATOM 0 HZ3 TRP A 86 11.114 -1.270 -2.258 1.00 64.31 H new ATOM 0 HH2 TRP A 86 12.322 -0.009 -0.536 1.00 24.33 H new ATOM 326 N ALA A 87 10.924 -0.092 -6.778 1.00 25.05 N ATOM 327 CA ALA A 87 11.800 -1.238 -6.624 1.00 61.30 C ATOM 328 C ALA A 87 12.790 -1.329 -7.777 1.00 52.25 C ATOM 329 O ALA A 87 13.899 -1.816 -7.611 1.00 25.14 O ATOM 330 CB ALA A 87 10.987 -2.517 -6.533 1.00 42.22 C ATOM 0 H ALA A 87 9.943 -0.340 -6.907 1.00 25.05 H new ATOM 0 HA ALA A 87 12.363 -1.109 -5.699 1.00 61.30 H new ATOM 0 HB1 ALA A 87 11.659 -3.368 -6.418 1.00 42.22 H new ATOM 0 HB2 ALA A 87 10.319 -2.463 -5.673 1.00 42.22 H new ATOM 0 HB3 ALA A 87 10.399 -2.640 -7.442 1.00 42.22 H new ATOM 336 N ARG A 88 12.371 -0.868 -8.939 1.00 42.40 N ATOM 337 CA ARG A 88 13.217 -0.813 -10.126 1.00 71.33 C ATOM 338 C ARG A 88 14.215 0.332 -10.029 1.00 11.31 C ATOM 339 O ARG A 88 15.334 0.228 -10.510 1.00 14.01 O ATOM 340 CB ARG A 88 12.359 -0.649 -11.372 1.00 63.34 C ATOM 341 CG ARG A 88 11.497 -1.852 -11.689 1.00 11.22 C ATOM 342 CD ARG A 88 10.532 -1.558 -12.819 1.00 25.31 C ATOM 343 NE ARG A 88 11.204 -1.036 -14.008 1.00 2.34 N ATOM 344 CZ ARG A 88 10.582 -0.503 -15.062 1.00 75.05 C ATOM 345 NH1 ARG A 88 9.252 -0.480 -15.120 1.00 53.14 N ATOM 346 NH2 ARG A 88 11.292 0.003 -16.060 1.00 72.43 N ATOM 0 H ARG A 88 11.426 -0.517 -9.092 1.00 42.40 H new ATOM 0 HA ARG A 88 13.772 -1.749 -10.193 1.00 71.33 H new ATOM 0 HB2 ARG A 88 11.716 0.222 -11.246 1.00 63.34 H new ATOM 0 HB3 ARG A 88 13.008 -0.446 -12.224 1.00 63.34 H new ATOM 0 HG2 ARG A 88 12.132 -2.695 -11.961 1.00 11.22 H new ATOM 0 HG3 ARG A 88 10.940 -2.147 -10.800 1.00 11.22 H new ATOM 0 HD2 ARG A 88 9.995 -2.470 -13.080 1.00 25.31 H new ATOM 0 HD3 ARG A 88 9.789 -0.836 -12.479 1.00 25.31 H new ATOM 0 HE ARG A 88 12.223 -1.083 -14.034 1.00 2.34 H new ATOM 0 HH11 ARG A 88 8.701 -0.871 -14.356 1.00 53.14 H new ATOM 0 HH12 ARG A 88 8.784 -0.071 -15.929 1.00 53.14 H new ATOM 0 HH21 ARG A 88 12.311 -0.015 -16.022 1.00 72.43 H new ATOM 0 HH22 ARG A 88 10.819 0.411 -16.867 1.00 72.43 H new ATOM 360 N ARG A 89 13.792 1.426 -9.411 1.00 53.21 N ATOM 361 CA ARG A 89 14.660 2.593 -9.200 1.00 64.42 C ATOM 362 C ARG A 89 15.782 2.226 -8.255 1.00 13.31 C ATOM 363 O ARG A 89 16.921 2.659 -8.417 1.00 24.03 O ATOM 364 CB ARG A 89 13.875 3.749 -8.587 1.00 1.03 C ATOM 365 CG ARG A 89 12.701 4.199 -9.397 1.00 44.25 C ATOM 366 CD ARG A 89 11.934 5.278 -8.680 1.00 62.41 C ATOM 367 NE ARG A 89 10.658 5.533 -9.324 1.00 52.55 N ATOM 368 CZ ARG A 89 9.581 6.026 -8.710 1.00 51.22 C ATOM 369 NH1 ARG A 89 9.653 6.410 -7.442 1.00 3.33 N ATOM 370 NH2 ARG A 89 8.440 6.132 -9.367 1.00 35.14 N ATOM 0 H ARG A 89 12.848 1.537 -9.042 1.00 53.21 H new ATOM 0 HA ARG A 89 15.058 2.899 -10.168 1.00 64.42 H new ATOM 0 HB2 ARG A 89 13.526 3.451 -7.599 1.00 1.03 H new ATOM 0 HB3 ARG A 89 14.548 4.594 -8.445 1.00 1.03 H new ATOM 0 HG2 ARG A 89 13.042 4.571 -10.363 1.00 44.25 H new ATOM 0 HG3 ARG A 89 12.045 3.352 -9.595 1.00 44.25 H new ATOM 0 HD2 ARG A 89 11.769 4.983 -7.644 1.00 62.41 H new ATOM 0 HD3 ARG A 89 12.524 6.195 -8.660 1.00 62.41 H new ATOM 0 HE ARG A 89 10.579 5.320 -10.318 1.00 52.55 H new ATOM 0 HH11 ARG A 89 10.534 6.329 -6.934 1.00 3.33 H new ATOM 0 HH12 ARG A 89 8.828 6.787 -6.976 1.00 3.33 H new ATOM 0 HH21 ARG A 89 8.384 5.837 -10.342 1.00 35.14 H new ATOM 0 HH22 ARG A 89 7.615 6.509 -8.899 1.00 35.14 H new ATOM 384 N ASN A 90 15.442 1.451 -7.252 1.00 43.11 N ATOM 385 CA ASN A 90 16.415 1.002 -6.273 1.00 2.30 C ATOM 386 C ASN A 90 17.183 -0.203 -6.762 1.00 24.12 C ATOM 387 O ASN A 90 18.396 -0.307 -6.564 1.00 61.33 O ATOM 388 CB ASN A 90 15.763 0.724 -4.918 1.00 25.53 C ATOM 389 CG ASN A 90 15.341 1.990 -4.203 1.00 53.13 C ATOM 390 OD1 ASN A 90 16.120 2.577 -3.467 1.00 64.24 O ATOM 391 ND2 ASN A 90 14.122 2.418 -4.406 1.00 1.54 N ATOM 0 H ASN A 90 14.493 1.114 -7.089 1.00 43.11 H new ATOM 0 HA ASN A 90 17.128 1.815 -6.137 1.00 2.30 H new ATOM 0 HB2 ASN A 90 14.892 0.085 -5.063 1.00 25.53 H new ATOM 0 HB3 ASN A 90 16.462 0.172 -4.289 1.00 25.53 H new ATOM 0 HD21 ASN A 90 13.796 3.266 -3.943 1.00 1.54 H new ATOM 0 HD22 ASN A 90 13.498 1.903 -5.027 1.00 1.54 H new ATOM 551 N PRO A 101 7.782 -8.604 -3.310 1.00 52.50 N ATOM 552 CA PRO A 101 8.143 -9.036 -1.979 1.00 22.14 C ATOM 553 C PRO A 101 7.599 -8.095 -0.937 1.00 44.21 C ATOM 554 O PRO A 101 7.687 -6.868 -1.080 1.00 2.10 O ATOM 555 CB PRO A 101 9.674 -8.994 -1.976 1.00 22.52 C ATOM 556 CG PRO A 101 10.052 -9.084 -3.402 1.00 43.11 C ATOM 557 CD PRO A 101 8.965 -8.385 -4.158 1.00 70.12 C ATOM 0 HA PRO A 101 7.741 -10.021 -1.744 1.00 22.14 H new ATOM 0 HB2 PRO A 101 10.044 -8.073 -1.525 1.00 22.52 H new ATOM 0 HB3 PRO A 101 10.092 -9.821 -1.402 1.00 22.52 H new ATOM 0 HG2 PRO A 101 11.018 -8.612 -3.581 1.00 43.11 H new ATOM 0 HG3 PRO A 101 10.142 -10.123 -3.718 1.00 43.11 H new ATOM 0 HD2 PRO A 101 9.180 -7.324 -4.286 1.00 70.12 H new ATOM 0 HD3 PRO A 101 8.831 -8.806 -5.155 1.00 70.12 H new ATOM 565 N ALA A 102 7.043 -8.665 0.110 1.00 71.21 N ATOM 566 CA ALA A 102 6.522 -7.908 1.231 1.00 40.45 C ATOM 567 C ALA A 102 7.649 -7.131 1.864 1.00 43.44 C ATOM 568 O ALA A 102 7.445 -6.075 2.418 1.00 1.10 O ATOM 569 CB ALA A 102 5.883 -8.836 2.245 1.00 3.52 C ATOM 0 H ALA A 102 6.938 -9.675 0.209 1.00 71.21 H new ATOM 0 HA ALA A 102 5.757 -7.216 0.879 1.00 40.45 H new ATOM 0 HB1 ALA A 102 5.497 -8.252 3.080 1.00 3.52 H new ATOM 0 HB2 ALA A 102 5.065 -9.381 1.774 1.00 3.52 H new ATOM 0 HB3 ALA A 102 6.627 -9.543 2.610 1.00 3.52 H new ATOM 575 N ASP A 103 8.848 -7.673 1.720 1.00 74.00 N ATOM 576 CA ASP A 103 10.087 -7.048 2.173 1.00 11.21 C ATOM 577 C ASP A 103 10.279 -5.735 1.434 1.00 35.53 C ATOM 578 O ASP A 103 10.634 -4.706 2.028 1.00 14.25 O ATOM 579 CB ASP A 103 11.278 -7.968 1.867 1.00 51.41 C ATOM 580 CG ASP A 103 11.105 -9.359 2.424 1.00 31.33 C ATOM 581 OD1 ASP A 103 10.843 -10.300 1.632 1.00 14.42 O ATOM 582 OD2 ASP A 103 11.174 -9.539 3.666 1.00 52.35 O ATOM 0 H ASP A 103 8.993 -8.580 1.276 1.00 74.00 H new ATOM 0 HA ASP A 103 10.030 -6.872 3.247 1.00 11.21 H new ATOM 0 HB2 ASP A 103 11.415 -8.029 0.787 1.00 51.41 H new ATOM 0 HB3 ASP A 103 12.186 -7.528 2.279 1.00 51.41 H new ATOM 587 N VAL A 104 9.979 -5.769 0.136 1.00 34.54 N ATOM 588 CA VAL A 104 10.094 -4.595 -0.721 1.00 25.23 C ATOM 589 C VAL A 104 9.006 -3.585 -0.379 1.00 64.05 C ATOM 590 O VAL A 104 9.264 -2.396 -0.281 1.00 73.14 O ATOM 591 CB VAL A 104 10.042 -4.986 -2.231 1.00 72.11 C ATOM 592 CG1 VAL A 104 9.840 -3.771 -3.124 1.00 44.42 C ATOM 593 CG2 VAL A 104 11.328 -5.697 -2.622 1.00 4.34 C ATOM 0 H VAL A 104 9.652 -6.606 -0.346 1.00 34.54 H new ATOM 0 HA VAL A 104 11.065 -4.134 -0.539 1.00 25.23 H new ATOM 0 HB VAL A 104 9.189 -5.650 -2.372 1.00 72.11 H new ATOM 0 HG11 VAL A 104 9.810 -4.087 -4.167 1.00 44.42 H new ATOM 0 HG12 VAL A 104 8.901 -3.282 -2.866 1.00 44.42 H new ATOM 0 HG13 VAL A 104 10.665 -3.073 -2.980 1.00 44.42 H new ATOM 0 HG21 VAL A 104 11.288 -5.968 -3.677 1.00 4.34 H new ATOM 0 HG22 VAL A 104 12.177 -5.035 -2.450 1.00 4.34 H new ATOM 0 HG23 VAL A 104 11.443 -6.598 -2.020 1.00 4.34 H new ATOM 603 N ILE A 105 7.808 -4.083 -0.157 1.00 42.00 N ATOM 604 CA ILE A 105 6.678 -3.247 0.232 1.00 50.14 C ATOM 605 C ILE A 105 6.970 -2.577 1.578 1.00 74.21 C ATOM 606 O ILE A 105 6.764 -1.389 1.748 1.00 2.21 O ATOM 607 CB ILE A 105 5.378 -4.093 0.322 1.00 13.32 C ATOM 608 CG1 ILE A 105 5.079 -4.709 -1.045 1.00 4.24 C ATOM 609 CG2 ILE A 105 4.197 -3.250 0.808 1.00 11.53 C ATOM 610 CD1 ILE A 105 3.875 -5.628 -1.073 1.00 15.33 C ATOM 0 H ILE A 105 7.584 -5.075 -0.239 1.00 42.00 H new ATOM 0 HA ILE A 105 6.532 -2.477 -0.526 1.00 50.14 H new ATOM 0 HB ILE A 105 5.528 -4.889 1.051 1.00 13.32 H new ATOM 0 HG12 ILE A 105 4.923 -3.905 -1.765 1.00 4.24 H new ATOM 0 HG13 ILE A 105 5.954 -5.268 -1.376 1.00 4.24 H new ATOM 0 HG21 ILE A 105 3.303 -3.872 0.860 1.00 11.53 H new ATOM 0 HG22 ILE A 105 4.418 -2.850 1.797 1.00 11.53 H new ATOM 0 HG23 ILE A 105 4.027 -2.427 0.113 1.00 11.53 H new ATOM 0 HD11 ILE A 105 3.739 -6.019 -2.081 1.00 15.33 H new ATOM 0 HD12 ILE A 105 4.033 -6.456 -0.382 1.00 15.33 H new ATOM 0 HD13 ILE A 105 2.986 -5.072 -0.776 1.00 15.33 H new ATOM 622 N ASP A 106 7.523 -3.349 2.489 1.00 60.42 N ATOM 623 CA ASP A 106 7.890 -2.880 3.823 1.00 44.25 C ATOM 624 C ASP A 106 8.921 -1.779 3.718 1.00 33.03 C ATOM 625 O ASP A 106 8.818 -0.744 4.389 1.00 62.10 O ATOM 626 CB ASP A 106 8.432 -4.047 4.646 1.00 73.33 C ATOM 627 CG ASP A 106 8.964 -3.646 5.993 1.00 20.32 C ATOM 628 OD1 ASP A 106 10.190 -3.716 6.191 1.00 3.55 O ATOM 629 OD2 ASP A 106 8.162 -3.281 6.879 1.00 22.31 O ATOM 0 H ASP A 106 7.736 -4.334 2.329 1.00 60.42 H new ATOM 0 HA ASP A 106 7.008 -2.479 4.322 1.00 44.25 H new ATOM 0 HB2 ASP A 106 7.638 -4.782 4.783 1.00 73.33 H new ATOM 0 HB3 ASP A 106 9.226 -4.538 4.084 1.00 73.33 H new ATOM 634 N ALA A 107 9.878 -1.988 2.831 1.00 23.34 N ATOM 635 CA ALA A 107 10.911 -1.018 2.550 1.00 21.21 C ATOM 636 C ALA A 107 10.303 0.247 1.938 1.00 32.24 C ATOM 637 O ALA A 107 10.649 1.346 2.326 1.00 22.43 O ATOM 638 CB ALA A 107 11.949 -1.624 1.626 1.00 50.41 C ATOM 0 H ALA A 107 9.957 -2.845 2.283 1.00 23.34 H new ATOM 0 HA ALA A 107 11.400 -0.738 3.483 1.00 21.21 H new ATOM 0 HB1 ALA A 107 12.725 -0.888 1.418 1.00 50.41 H new ATOM 0 HB2 ALA A 107 12.395 -2.497 2.103 1.00 50.41 H new ATOM 0 HB3 ALA A 107 11.474 -1.924 0.692 1.00 50.41 H new ATOM 644 N TYR A 108 9.374 0.066 1.004 1.00 15.15 N ATOM 645 CA TYR A 108 8.659 1.174 0.348 1.00 42.14 C ATOM 646 C TYR A 108 7.884 2.002 1.374 1.00 70.55 C ATOM 647 O TYR A 108 7.852 3.227 1.302 1.00 50.22 O ATOM 648 CB TYR A 108 7.696 0.617 -0.732 1.00 10.32 C ATOM 649 CG TYR A 108 6.835 1.662 -1.436 1.00 4.22 C ATOM 650 CD1 TYR A 108 7.267 2.289 -2.592 1.00 50.41 C ATOM 651 CD2 TYR A 108 5.584 2.010 -0.933 1.00 45.15 C ATOM 652 CE1 TYR A 108 6.485 3.237 -3.225 1.00 10.21 C ATOM 653 CE2 TYR A 108 4.800 2.948 -1.552 1.00 65.23 C ATOM 654 CZ TYR A 108 5.246 3.562 -2.698 1.00 22.33 C ATOM 655 OH TYR A 108 4.454 4.516 -3.308 1.00 12.12 O ATOM 0 H TYR A 108 9.089 -0.856 0.674 1.00 15.15 H new ATOM 0 HA TYR A 108 9.391 1.824 -0.131 1.00 42.14 H new ATOM 0 HB2 TYR A 108 8.284 0.089 -1.482 1.00 10.32 H new ATOM 0 HB3 TYR A 108 7.039 -0.118 -0.266 1.00 10.32 H new ATOM 0 HD1 TYR A 108 8.231 2.033 -3.006 1.00 50.41 H new ATOM 0 HD2 TYR A 108 5.224 1.530 -0.035 1.00 45.15 H new ATOM 0 HE1 TYR A 108 6.838 3.721 -4.124 1.00 10.21 H new ATOM 0 HE2 TYR A 108 3.835 3.204 -1.141 1.00 65.23 H new ATOM 0 HH TYR A 108 3.619 4.618 -2.806 1.00 12.12 H new ATOM 665 N HIS A 109 7.257 1.314 2.307 1.00 21.25 N ATOM 666 CA HIS A 109 6.487 1.948 3.372 1.00 32.40 C ATOM 667 C HIS A 109 7.399 2.601 4.408 1.00 1.43 C ATOM 668 O HIS A 109 7.006 3.560 5.082 1.00 21.24 O ATOM 669 CB HIS A 109 5.519 0.942 4.030 1.00 54.15 C ATOM 670 CG HIS A 109 4.302 0.617 3.195 1.00 74.51 C ATOM 671 ND1 HIS A 109 3.002 0.708 3.649 1.00 63.04 N ATOM 672 CD2 HIS A 109 4.208 0.174 1.919 1.00 24.33 C ATOM 673 CE1 HIS A 109 2.190 0.327 2.657 1.00 4.13 C ATOM 674 NE2 HIS A 109 2.873 -0.005 1.583 1.00 70.42 N ATOM 0 H HIS A 109 7.264 0.295 2.353 1.00 21.25 H new ATOM 0 HA HIS A 109 5.889 2.740 2.921 1.00 32.40 H new ATOM 0 HB2 HIS A 109 6.059 0.019 4.239 1.00 54.15 H new ATOM 0 HB3 HIS A 109 5.191 1.344 4.989 1.00 54.15 H new ATOM 0 HD2 HIS A 109 5.045 -0.012 1.262 1.00 24.33 H new ATOM 0 HE1 HIS A 109 1.113 0.296 2.728 1.00 4.13 H new ATOM 0 HE2 HIS A 109 2.500 -0.327 0.690 1.00 70.42 H new ATOM 682 N ALA A 110 8.598 2.072 4.555 1.00 71.11 N ATOM 683 CA ALA A 110 9.587 2.653 5.455 1.00 12.24 C ATOM 684 C ALA A 110 10.204 3.894 4.814 1.00 71.21 C ATOM 685 O ALA A 110 10.499 4.892 5.488 1.00 33.35 O ATOM 686 CB ALA A 110 10.667 1.634 5.795 1.00 34.04 C ATOM 0 H ALA A 110 8.916 1.237 4.062 1.00 71.11 H new ATOM 0 HA ALA A 110 9.092 2.943 6.382 1.00 12.24 H new ATOM 0 HB1 ALA A 110 11.396 2.087 6.468 1.00 34.04 H new ATOM 0 HB2 ALA A 110 10.213 0.770 6.281 1.00 34.04 H new ATOM 0 HB3 ALA A 110 11.167 1.315 4.880 1.00 34.04 H new