USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=3 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= 1.2 K(o=1.2,f=-0.0025) USER MOD Single : A 92 HIS : no HD1:sc= -0.374 X(o=-0.37,f=-0.11) USER MOD Single : A 108 TYR OH : rot 180:sc= 0 USER MOD Single : A 109 HIS :FLIP no HE2:sc= 0.188 F(o=-0.82,f=0.19) USER MOD Single : A 112 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 224 N ALA A 81 2.541 -1.355 -8.990 1.00 21.14 N ATOM 225 CA ALA A 81 3.440 -0.923 -10.040 1.00 14.12 C ATOM 226 C ALA A 81 4.411 0.128 -9.516 1.00 53.40 C ATOM 227 O ALA A 81 5.580 0.122 -9.863 1.00 10.51 O ATOM 228 CB ALA A 81 2.660 -0.394 -11.225 1.00 74.11 C ATOM 0 HA ALA A 81 4.020 -1.784 -10.373 1.00 14.12 H new ATOM 0 HB1 ALA A 81 3.353 -0.074 -12.003 1.00 74.11 H new ATOM 0 HB2 ALA A 81 2.013 -1.180 -11.615 1.00 74.11 H new ATOM 0 HB3 ALA A 81 2.051 0.454 -10.911 1.00 74.11 H new ATOM 234 N ALA A 82 3.917 1.010 -8.656 1.00 4.31 N ATOM 235 CA ALA A 82 4.734 2.049 -8.041 1.00 53.11 C ATOM 236 C ALA A 82 5.829 1.444 -7.167 1.00 15.43 C ATOM 237 O ALA A 82 6.955 1.926 -7.165 1.00 32.22 O ATOM 238 CB ALA A 82 3.870 3.009 -7.236 1.00 61.21 C ATOM 0 H ALA A 82 2.939 1.025 -8.365 1.00 4.31 H new ATOM 0 HA ALA A 82 5.217 2.611 -8.840 1.00 53.11 H new ATOM 0 HB1 ALA A 82 4.500 3.776 -6.786 1.00 61.21 H new ATOM 0 HB2 ALA A 82 3.139 3.480 -7.894 1.00 61.21 H new ATOM 0 HB3 ALA A 82 3.350 2.460 -6.451 1.00 61.21 H new ATOM 244 N ILE A 83 5.498 0.374 -6.444 1.00 25.32 N ATOM 245 CA ILE A 83 6.476 -0.325 -5.607 1.00 75.21 C ATOM 246 C ILE A 83 7.534 -0.974 -6.501 1.00 14.04 C ATOM 247 O ILE A 83 8.723 -0.885 -6.234 1.00 24.23 O ATOM 248 CB ILE A 83 5.816 -1.416 -4.707 1.00 64.42 C ATOM 249 CG1 ILE A 83 4.733 -0.802 -3.812 1.00 5.12 C ATOM 250 CG2 ILE A 83 6.874 -2.112 -3.842 1.00 34.40 C ATOM 251 CD1 ILE A 83 3.978 -1.803 -2.959 1.00 71.21 C ATOM 0 H ILE A 83 4.561 -0.028 -6.420 1.00 25.32 H new ATOM 0 HA ILE A 83 6.931 0.412 -4.946 1.00 75.21 H new ATOM 0 HB ILE A 83 5.351 -2.154 -5.360 1.00 64.42 H new ATOM 0 HG12 ILE A 83 5.196 -0.063 -3.158 1.00 5.12 H new ATOM 0 HG13 ILE A 83 4.020 -0.269 -4.441 1.00 5.12 H new ATOM 0 HG21 ILE A 83 6.396 -2.869 -3.221 1.00 34.40 H new ATOM 0 HG22 ILE A 83 7.616 -2.586 -4.485 1.00 34.40 H new ATOM 0 HG23 ILE A 83 7.364 -1.376 -3.204 1.00 34.40 H new ATOM 0 HD11 ILE A 83 3.233 -1.281 -2.359 1.00 71.21 H new ATOM 0 HD12 ILE A 83 3.482 -2.529 -3.603 1.00 71.21 H new ATOM 0 HD13 ILE A 83 4.676 -2.320 -2.301 1.00 71.21 H new ATOM 263 N ARG A 84 7.075 -1.591 -7.577 1.00 73.32 N ATOM 264 CA ARG A 84 7.946 -2.227 -8.573 1.00 34.32 C ATOM 265 C ARG A 84 8.903 -1.219 -9.192 1.00 62.23 C ATOM 266 O ARG A 84 10.102 -1.475 -9.338 1.00 41.04 O ATOM 267 CB ARG A 84 7.091 -2.865 -9.655 1.00 3.02 C ATOM 268 CG ARG A 84 6.523 -4.218 -9.292 1.00 53.01 C ATOM 269 CD ARG A 84 5.237 -4.511 -10.048 1.00 21.44 C ATOM 270 NE ARG A 84 5.288 -4.105 -11.465 1.00 24.34 N ATOM 271 CZ ARG A 84 4.506 -4.599 -12.434 1.00 52.45 C ATOM 272 NH1 ARG A 84 3.769 -5.686 -12.219 1.00 54.31 N ATOM 273 NH2 ARG A 84 4.489 -4.021 -13.630 1.00 4.32 N ATOM 0 H ARG A 84 6.081 -1.670 -7.793 1.00 73.32 H new ATOM 0 HA ARG A 84 8.542 -2.991 -8.075 1.00 34.32 H new ATOM 0 HB2 ARG A 84 6.267 -2.192 -9.893 1.00 3.02 H new ATOM 0 HB3 ARG A 84 7.690 -2.968 -10.560 1.00 3.02 H new ATOM 0 HG2 ARG A 84 7.258 -4.992 -9.512 1.00 53.01 H new ATOM 0 HG3 ARG A 84 6.331 -4.256 -8.220 1.00 53.01 H new ATOM 0 HD2 ARG A 84 5.025 -5.579 -9.991 1.00 21.44 H new ATOM 0 HD3 ARG A 84 4.411 -3.995 -9.559 1.00 21.44 H new ATOM 0 HE ARG A 84 5.971 -3.394 -11.727 1.00 24.34 H new ATOM 0 HH11 ARG A 84 3.797 -6.150 -11.311 1.00 54.31 H new ATOM 0 HH12 ARG A 84 3.176 -6.056 -12.962 1.00 54.31 H new ATOM 0 HH21 ARG A 84 5.071 -3.203 -13.809 1.00 4.32 H new ATOM 0 HH22 ARG A 84 3.894 -4.396 -14.369 1.00 4.32 H new ATOM 287 N GLU A 85 8.374 -0.074 -9.534 1.00 60.30 N ATOM 288 CA GLU A 85 9.159 0.990 -10.111 1.00 11.52 C ATOM 289 C GLU A 85 10.131 1.569 -9.100 1.00 72.43 C ATOM 290 O GLU A 85 11.274 1.870 -9.438 1.00 3.14 O ATOM 291 CB GLU A 85 8.261 2.052 -10.686 1.00 64.31 C ATOM 292 CG GLU A 85 7.467 1.566 -11.878 1.00 24.25 C ATOM 293 CD GLU A 85 6.587 2.618 -12.443 1.00 51.43 C ATOM 294 OE1 GLU A 85 5.413 2.327 -12.782 1.00 60.52 O ATOM 295 OE2 GLU A 85 7.031 3.753 -12.570 1.00 62.44 O ATOM 0 H GLU A 85 7.385 0.150 -9.421 1.00 60.30 H new ATOM 0 HA GLU A 85 9.754 0.574 -10.924 1.00 11.52 H new ATOM 0 HB2 GLU A 85 7.574 2.397 -9.914 1.00 64.31 H new ATOM 0 HB3 GLU A 85 8.864 2.910 -10.983 1.00 64.31 H new ATOM 0 HG2 GLU A 85 8.153 1.218 -12.650 1.00 24.25 H new ATOM 0 HG3 GLU A 85 6.860 0.710 -11.582 1.00 24.25 H new ATOM 302 N TRP A 86 9.691 1.673 -7.853 1.00 42.30 N ATOM 303 CA TRP A 86 10.522 2.144 -6.771 1.00 24.11 C ATOM 304 C TRP A 86 11.674 1.161 -6.590 1.00 31.11 C ATOM 305 O TRP A 86 12.835 1.556 -6.412 1.00 41.41 O ATOM 306 CB TRP A 86 9.666 2.247 -5.497 1.00 53.24 C ATOM 307 CG TRP A 86 10.404 2.611 -4.249 1.00 64.44 C ATOM 308 CD1 TRP A 86 10.590 3.853 -3.736 1.00 50.50 C ATOM 309 CD2 TRP A 86 11.024 1.703 -3.342 1.00 41.41 C ATOM 310 NE1 TRP A 86 11.320 3.774 -2.580 1.00 63.32 N ATOM 311 CE2 TRP A 86 11.597 2.463 -2.316 1.00 32.42 C ATOM 312 CE3 TRP A 86 11.155 0.319 -3.314 1.00 11.03 C ATOM 313 CZ2 TRP A 86 12.297 1.885 -1.269 1.00 43.21 C ATOM 314 CZ3 TRP A 86 11.848 -0.257 -2.274 1.00 31.03 C ATOM 315 CH2 TRP A 86 12.411 0.526 -1.266 1.00 10.55 C ATOM 0 H TRP A 86 8.742 1.430 -7.570 1.00 42.30 H new ATOM 0 HA TRP A 86 10.933 3.130 -6.986 1.00 24.11 H new ATOM 0 HB2 TRP A 86 8.885 2.989 -5.665 1.00 53.24 H new ATOM 0 HB3 TRP A 86 9.168 1.290 -5.337 1.00 53.24 H new ATOM 0 HD1 TRP A 86 10.218 4.767 -4.174 1.00 50.50 H new ATOM 0 HE1 TRP A 86 11.610 4.567 -2.008 1.00 63.32 H new ATOM 0 HE3 TRP A 86 10.722 -0.291 -4.093 1.00 11.03 H new ATOM 0 HZ2 TRP A 86 12.735 2.487 -0.486 1.00 43.21 H new ATOM 0 HZ3 TRP A 86 11.958 -1.331 -2.238 1.00 31.03 H new ATOM 0 HH2 TRP A 86 12.950 0.044 -0.464 1.00 10.55 H new ATOM 326 N ALA A 87 11.343 -0.113 -6.685 1.00 33.32 N ATOM 327 CA ALA A 87 12.295 -1.185 -6.596 1.00 42.15 C ATOM 328 C ALA A 87 13.354 -1.050 -7.677 1.00 44.11 C ATOM 329 O ALA A 87 14.543 -1.137 -7.390 1.00 11.35 O ATOM 330 CB ALA A 87 11.588 -2.519 -6.705 1.00 10.33 C ATOM 0 H ALA A 87 10.384 -0.430 -6.829 1.00 33.32 H new ATOM 0 HA ALA A 87 12.791 -1.132 -5.627 1.00 42.15 H new ATOM 0 HB1 ALA A 87 12.319 -3.325 -6.636 1.00 10.33 H new ATOM 0 HB2 ALA A 87 10.865 -2.615 -5.895 1.00 10.33 H new ATOM 0 HB3 ALA A 87 11.070 -2.579 -7.662 1.00 10.33 H new ATOM 336 N ARG A 88 12.928 -0.799 -8.911 1.00 24.33 N ATOM 337 CA ARG A 88 13.874 -0.621 -10.011 1.00 74.23 C ATOM 338 C ARG A 88 14.750 0.616 -9.791 1.00 24.22 C ATOM 339 O ARG A 88 15.966 0.559 -9.972 1.00 41.44 O ATOM 340 CB ARG A 88 13.188 -0.519 -11.367 1.00 4.05 C ATOM 341 CG ARG A 88 12.398 -1.744 -11.790 1.00 31.33 C ATOM 342 CD ARG A 88 12.215 -1.721 -13.288 1.00 44.44 C ATOM 343 NE ARG A 88 11.354 -2.798 -13.811 1.00 62.23 N ATOM 344 CZ ARG A 88 11.807 -3.888 -14.455 1.00 34.31 C ATOM 345 NH1 ARG A 88 13.092 -4.219 -14.372 1.00 12.45 N ATOM 346 NH2 ARG A 88 10.965 -4.672 -15.135 1.00 60.20 N ATOM 0 H ARG A 88 11.946 -0.715 -9.174 1.00 24.33 H new ATOM 0 HA ARG A 88 14.498 -1.515 -10.018 1.00 74.23 H new ATOM 0 HB2 ARG A 88 12.516 0.339 -11.352 1.00 4.05 H new ATOM 0 HB3 ARG A 88 13.945 -0.317 -12.124 1.00 4.05 H new ATOM 0 HG2 ARG A 88 12.922 -2.651 -11.489 1.00 31.33 H new ATOM 0 HG3 ARG A 88 11.428 -1.756 -11.293 1.00 31.33 H new ATOM 0 HD2 ARG A 88 11.789 -0.760 -13.576 1.00 44.44 H new ATOM 0 HD3 ARG A 88 13.194 -1.791 -13.763 1.00 44.44 H new ATOM 0 HE ARG A 88 10.347 -2.710 -13.675 1.00 62.23 H new ATOM 0 HH11 ARG A 88 13.732 -3.647 -13.821 1.00 12.45 H new ATOM 0 HH12 ARG A 88 13.438 -5.045 -14.859 1.00 12.45 H new ATOM 0 HH21 ARG A 88 9.971 -4.445 -15.168 1.00 60.20 H new ATOM 0 HH22 ARG A 88 11.316 -5.497 -15.621 1.00 60.20 H new ATOM 360 N ARG A 89 14.125 1.711 -9.349 1.00 74.13 N ATOM 361 CA ARG A 89 14.819 2.985 -9.086 1.00 53.24 C ATOM 362 C ARG A 89 15.897 2.817 -8.018 1.00 54.14 C ATOM 363 O ARG A 89 16.970 3.421 -8.095 1.00 43.21 O ATOM 364 CB ARG A 89 13.826 4.063 -8.605 1.00 74.24 C ATOM 365 CG ARG A 89 12.826 4.585 -9.637 1.00 13.30 C ATOM 366 CD ARG A 89 13.510 5.392 -10.726 1.00 5.24 C ATOM 367 NE ARG A 89 12.542 6.076 -11.601 1.00 4.13 N ATOM 368 CZ ARG A 89 12.751 7.273 -12.198 1.00 1.01 C ATOM 369 NH1 ARG A 89 13.883 7.947 -11.994 1.00 53.35 N ATOM 370 NH2 ARG A 89 11.811 7.804 -12.966 1.00 20.24 N ATOM 0 H ARG A 89 13.123 1.744 -9.162 1.00 74.13 H new ATOM 0 HA ARG A 89 15.279 3.295 -10.024 1.00 53.24 H new ATOM 0 HB2 ARG A 89 13.265 3.658 -7.763 1.00 74.24 H new ATOM 0 HB3 ARG A 89 14.399 4.910 -8.228 1.00 74.24 H new ATOM 0 HG2 ARG A 89 12.295 3.745 -10.086 1.00 13.30 H new ATOM 0 HG3 ARG A 89 12.080 5.205 -9.139 1.00 13.30 H new ATOM 0 HD2 ARG A 89 14.170 6.130 -10.269 1.00 5.24 H new ATOM 0 HD3 ARG A 89 14.137 4.732 -11.326 1.00 5.24 H new ATOM 0 HE ARG A 89 11.649 5.614 -11.769 1.00 4.13 H new ATOM 0 HH11 ARG A 89 14.603 7.562 -11.383 1.00 53.35 H new ATOM 0 HH12 ARG A 89 14.029 8.848 -12.449 1.00 53.35 H new ATOM 0 HH21 ARG A 89 10.929 7.311 -13.108 1.00 20.24 H new ATOM 0 HH22 ARG A 89 11.969 8.706 -13.416 1.00 20.24 H new ATOM 384 N ASN A 90 15.601 1.999 -7.036 1.00 21.21 N ATOM 385 CA ASN A 90 16.494 1.780 -5.904 1.00 40.41 C ATOM 386 C ASN A 90 17.490 0.651 -6.140 1.00 41.12 C ATOM 387 O ASN A 90 18.542 0.603 -5.494 1.00 71.10 O ATOM 388 CB ASN A 90 15.688 1.563 -4.624 1.00 54.43 C ATOM 389 CG ASN A 90 15.125 2.858 -4.061 1.00 60.44 C ATOM 390 OD1 ASN A 90 15.753 3.511 -3.231 1.00 15.15 O ATOM 391 ND2 ASN A 90 13.960 3.243 -4.506 1.00 62.52 N ATOM 0 H ASN A 90 14.735 1.462 -6.992 1.00 21.21 H new ATOM 0 HA ASN A 90 17.093 2.683 -5.789 1.00 40.41 H new ATOM 0 HB2 ASN A 90 14.869 0.873 -4.827 1.00 54.43 H new ATOM 0 HB3 ASN A 90 16.323 1.091 -3.874 1.00 54.43 H new ATOM 0 HD21 ASN A 90 13.545 4.110 -4.164 1.00 62.52 H new ATOM 0 HD22 ASN A 90 13.465 2.677 -5.195 1.00 62.52 H new ATOM 398 N GLY A 91 17.170 -0.240 -7.053 1.00 44.44 N ATOM 399 CA GLY A 91 18.088 -1.315 -7.399 1.00 15.15 C ATOM 400 C GLY A 91 17.735 -2.637 -6.743 1.00 4.34 C ATOM 401 O GLY A 91 18.613 -3.416 -6.375 1.00 24.43 O ATOM 0 H GLY A 91 16.290 -0.246 -7.568 1.00 44.44 H new ATOM 0 HA2 GLY A 91 18.095 -1.444 -8.481 1.00 15.15 H new ATOM 0 HA3 GLY A 91 19.098 -1.030 -7.106 1.00 15.15 H new ATOM 405 N HIS A 92 16.463 -2.892 -6.594 1.00 4.02 N ATOM 406 CA HIS A 92 15.989 -4.123 -6.011 1.00 61.30 C ATOM 407 C HIS A 92 15.660 -5.117 -7.100 1.00 74.33 C ATOM 408 O HIS A 92 15.555 -4.752 -8.285 1.00 74.55 O ATOM 409 CB HIS A 92 14.750 -3.896 -5.134 1.00 3.22 C ATOM 410 CG HIS A 92 14.985 -3.116 -3.877 1.00 62.52 C ATOM 411 ND1 HIS A 92 15.155 -3.684 -2.638 1.00 42.24 N ATOM 412 CD2 HIS A 92 15.048 -1.785 -3.686 1.00 12.21 C ATOM 413 CE1 HIS A 92 15.311 -2.705 -1.752 1.00 2.34 C ATOM 414 NE2 HIS A 92 15.254 -1.520 -2.340 1.00 64.42 N ATOM 0 H HIS A 92 15.721 -2.250 -6.874 1.00 4.02 H new ATOM 0 HA HIS A 92 16.785 -4.516 -5.378 1.00 61.30 H new ATOM 0 HB2 HIS A 92 13.996 -3.378 -5.727 1.00 3.22 H new ATOM 0 HB3 HIS A 92 14.333 -4.867 -4.866 1.00 3.22 H new ATOM 0 HD2 HIS A 92 14.953 -1.039 -4.461 1.00 12.21 H new ATOM 0 HE1 HIS A 92 15.464 -2.856 -0.694 1.00 2.34 H new ATOM 0 HE2 HIS A 92 15.343 -0.606 -1.897 1.00 64.42 H new ATOM 532 N ILE A 100 5.474 -8.892 -5.706 1.00 62.43 N ATOM 533 CA ILE A 100 6.499 -8.123 -5.026 1.00 23.33 C ATOM 534 C ILE A 100 6.829 -8.726 -3.657 1.00 51.12 C ATOM 535 O ILE A 100 5.912 -9.029 -2.874 1.00 44.23 O ATOM 536 CB ILE A 100 6.021 -6.674 -4.822 1.00 22.13 C ATOM 537 CG1 ILE A 100 5.507 -6.101 -6.136 1.00 55.35 C ATOM 538 CG2 ILE A 100 7.153 -5.806 -4.279 1.00 25.03 C ATOM 539 CD1 ILE A 100 4.904 -4.739 -5.989 1.00 44.35 C ATOM 0 HA ILE A 100 7.394 -8.143 -5.648 1.00 23.33 H new ATOM 0 HB ILE A 100 5.209 -6.678 -4.095 1.00 22.13 H new ATOM 0 HG12 ILE A 100 6.329 -6.052 -6.850 1.00 55.35 H new ATOM 0 HG13 ILE A 100 4.762 -6.778 -6.554 1.00 55.35 H new ATOM 0 HG21 ILE A 100 6.795 -4.786 -4.142 1.00 25.03 H new ATOM 0 HG22 ILE A 100 7.490 -6.204 -3.322 1.00 25.03 H new ATOM 0 HG23 ILE A 100 7.983 -5.807 -4.985 1.00 25.03 H new ATOM 0 HD11 ILE A 100 4.557 -4.388 -6.961 1.00 44.35 H new ATOM 0 HD12 ILE A 100 4.062 -4.787 -5.299 1.00 44.35 H new ATOM 0 HD13 ILE A 100 5.653 -4.049 -5.600 1.00 44.35 H new ATOM 551 N PRO A 101 8.129 -8.936 -3.359 1.00 42.22 N ATOM 552 CA PRO A 101 8.562 -9.412 -2.053 1.00 51.44 C ATOM 553 C PRO A 101 8.210 -8.400 -0.962 1.00 34.21 C ATOM 554 O PRO A 101 8.487 -7.182 -1.099 1.00 22.41 O ATOM 555 CB PRO A 101 10.088 -9.535 -2.177 1.00 13.22 C ATOM 556 CG PRO A 101 10.374 -9.523 -3.634 1.00 32.15 C ATOM 557 CD PRO A 101 9.260 -8.756 -4.284 1.00 15.44 C ATOM 0 HA PRO A 101 8.081 -10.351 -1.780 1.00 51.44 H new ATOM 0 HB2 PRO A 101 10.590 -8.709 -1.673 1.00 13.22 H new ATOM 0 HB3 PRO A 101 10.446 -10.455 -1.715 1.00 13.22 H new ATOM 0 HG2 PRO A 101 11.337 -9.053 -3.836 1.00 32.15 H new ATOM 0 HG3 PRO A 101 10.426 -10.538 -4.027 1.00 32.15 H new ATOM 0 HD2 PRO A 101 9.515 -7.703 -4.405 1.00 15.44 H new ATOM 0 HD3 PRO A 101 9.032 -9.144 -5.277 1.00 15.44 H new ATOM 565 N ALA A 102 7.653 -8.894 0.126 1.00 44.30 N ATOM 566 CA ALA A 102 7.196 -8.070 1.241 1.00 41.34 C ATOM 567 C ALA A 102 8.333 -7.263 1.870 1.00 74.33 C ATOM 568 O ALA A 102 8.098 -6.241 2.513 1.00 60.42 O ATOM 569 CB ALA A 102 6.498 -8.925 2.281 1.00 22.40 C ATOM 0 H ALA A 102 7.500 -9.892 0.268 1.00 44.30 H new ATOM 0 HA ALA A 102 6.482 -7.350 0.842 1.00 41.34 H new ATOM 0 HB1 ALA A 102 6.164 -8.295 3.105 1.00 22.40 H new ATOM 0 HB2 ALA A 102 5.637 -9.418 1.829 1.00 22.40 H new ATOM 0 HB3 ALA A 102 7.191 -9.678 2.658 1.00 22.40 H new ATOM 575 N ASP A 103 9.560 -7.724 1.673 1.00 74.01 N ATOM 576 CA ASP A 103 10.743 -7.004 2.137 1.00 63.42 C ATOM 577 C ASP A 103 10.837 -5.679 1.407 1.00 54.05 C ATOM 578 O ASP A 103 11.068 -4.626 2.017 1.00 4.21 O ATOM 579 CB ASP A 103 12.027 -7.812 1.888 1.00 24.55 C ATOM 580 CG ASP A 103 12.036 -9.155 2.567 1.00 14.52 C ATOM 581 OD1 ASP A 103 12.144 -9.220 3.812 1.00 12.43 O ATOM 582 OD2 ASP A 103 11.922 -10.179 1.871 1.00 14.43 O ATOM 0 H ASP A 103 9.765 -8.600 1.192 1.00 74.01 H new ATOM 0 HA ASP A 103 10.646 -6.843 3.211 1.00 63.42 H new ATOM 0 HB2 ASP A 103 12.153 -7.956 0.815 1.00 24.55 H new ATOM 0 HB3 ASP A 103 12.883 -7.233 2.235 1.00 24.55 H new ATOM 587 N VAL A 104 10.577 -5.729 0.102 1.00 44.44 N ATOM 588 CA VAL A 104 10.624 -4.551 -0.739 1.00 2.42 C ATOM 589 C VAL A 104 9.426 -3.683 -0.426 1.00 70.35 C ATOM 590 O VAL A 104 9.541 -2.478 -0.336 1.00 41.43 O ATOM 591 CB VAL A 104 10.643 -4.924 -2.258 1.00 0.51 C ATOM 592 CG1 VAL A 104 10.563 -3.682 -3.135 1.00 72.11 C ATOM 593 CG2 VAL A 104 11.909 -5.688 -2.592 1.00 74.12 C ATOM 0 H VAL A 104 10.330 -6.586 -0.393 1.00 44.44 H new ATOM 0 HA VAL A 104 11.546 -4.009 -0.531 1.00 2.42 H new ATOM 0 HB VAL A 104 9.771 -5.547 -2.456 1.00 0.51 H new ATOM 0 HG11 VAL A 104 10.578 -3.976 -4.184 1.00 72.11 H new ATOM 0 HG12 VAL A 104 9.639 -3.145 -2.922 1.00 72.11 H new ATOM 0 HG13 VAL A 104 11.415 -3.034 -2.927 1.00 72.11 H new ATOM 0 HG21 VAL A 104 11.911 -5.942 -3.652 1.00 74.12 H new ATOM 0 HG22 VAL A 104 12.778 -5.070 -2.365 1.00 74.12 H new ATOM 0 HG23 VAL A 104 11.949 -6.602 -1.999 1.00 74.12 H new ATOM 603 N ILE A 105 8.290 -4.324 -0.209 1.00 14.21 N ATOM 604 CA ILE A 105 7.058 -3.617 0.142 1.00 54.10 C ATOM 605 C ILE A 105 7.235 -2.818 1.440 1.00 52.43 C ATOM 606 O ILE A 105 6.881 -1.642 1.503 1.00 73.52 O ATOM 607 CB ILE A 105 5.857 -4.591 0.268 1.00 41.45 C ATOM 608 CG1 ILE A 105 5.642 -5.307 -1.065 1.00 11.22 C ATOM 609 CG2 ILE A 105 4.586 -3.850 0.692 1.00 22.14 C ATOM 610 CD1 ILE A 105 4.523 -6.314 -1.065 1.00 31.13 C ATOM 0 H ILE A 105 8.190 -5.337 -0.269 1.00 14.21 H new ATOM 0 HA ILE A 105 6.842 -2.921 -0.668 1.00 54.10 H new ATOM 0 HB ILE A 105 6.082 -5.326 1.041 1.00 41.45 H new ATOM 0 HG12 ILE A 105 5.441 -4.561 -1.834 1.00 11.22 H new ATOM 0 HG13 ILE A 105 6.567 -5.812 -1.344 1.00 11.22 H new ATOM 0 HG21 ILE A 105 3.761 -4.558 0.772 1.00 22.14 H new ATOM 0 HG22 ILE A 105 4.749 -3.372 1.658 1.00 22.14 H new ATOM 0 HG23 ILE A 105 4.342 -3.091 -0.052 1.00 22.14 H new ATOM 0 HD11 ILE A 105 4.445 -6.771 -2.051 1.00 31.13 H new ATOM 0 HD12 ILE A 105 4.728 -7.086 -0.323 1.00 31.13 H new ATOM 0 HD13 ILE A 105 3.585 -5.816 -0.821 1.00 31.13 H new ATOM 622 N ASP A 106 7.831 -3.438 2.449 1.00 32.21 N ATOM 623 CA ASP A 106 8.054 -2.754 3.718 1.00 63.14 C ATOM 624 C ASP A 106 9.047 -1.638 3.534 1.00 33.24 C ATOM 625 O ASP A 106 8.838 -0.530 4.016 1.00 54.44 O ATOM 626 CB ASP A 106 8.528 -3.704 4.820 1.00 11.43 C ATOM 627 CG ASP A 106 8.847 -2.963 6.112 1.00 50.44 C ATOM 628 OD1 ASP A 106 7.915 -2.575 6.848 1.00 62.11 O ATOM 629 OD2 ASP A 106 10.036 -2.760 6.417 1.00 32.44 O ATOM 0 H ASP A 106 8.166 -4.401 2.417 1.00 32.21 H new ATOM 0 HA ASP A 106 7.095 -2.345 4.037 1.00 63.14 H new ATOM 0 HB2 ASP A 106 7.758 -4.451 5.011 1.00 11.43 H new ATOM 0 HB3 ASP A 106 9.415 -4.240 4.481 1.00 11.43 H new ATOM 634 N ALA A 107 10.110 -1.925 2.795 1.00 20.12 N ATOM 635 CA ALA A 107 11.130 -0.936 2.490 1.00 12.44 C ATOM 636 C ALA A 107 10.515 0.268 1.759 1.00 55.30 C ATOM 637 O ALA A 107 10.840 1.423 2.060 1.00 11.42 O ATOM 638 CB ALA A 107 12.229 -1.572 1.663 1.00 61.30 C ATOM 0 H ALA A 107 10.287 -2.845 2.393 1.00 20.12 H new ATOM 0 HA ALA A 107 11.563 -0.572 3.422 1.00 12.44 H new ATOM 0 HB1 ALA A 107 12.992 -0.827 1.437 1.00 61.30 H new ATOM 0 HB2 ALA A 107 12.678 -2.392 2.224 1.00 61.30 H new ATOM 0 HB3 ALA A 107 11.809 -1.955 0.733 1.00 61.30 H new ATOM 644 N TYR A 108 9.617 -0.023 0.829 1.00 50.04 N ATOM 645 CA TYR A 108 8.875 0.976 0.072 1.00 3.52 C ATOM 646 C TYR A 108 8.072 1.863 1.003 1.00 62.11 C ATOM 647 O TYR A 108 8.282 3.069 1.048 1.00 75.01 O ATOM 648 CB TYR A 108 7.937 0.281 -0.938 1.00 2.52 C ATOM 649 CG TYR A 108 6.995 1.209 -1.693 1.00 42.22 C ATOM 650 CD1 TYR A 108 7.403 1.858 -2.838 1.00 53.42 C ATOM 651 CD2 TYR A 108 5.688 1.418 -1.254 1.00 44.10 C ATOM 652 CE1 TYR A 108 6.555 2.691 -3.532 1.00 22.02 C ATOM 653 CE2 TYR A 108 4.828 2.251 -1.940 1.00 32.24 C ATOM 654 CZ TYR A 108 5.267 2.885 -3.079 1.00 11.03 C ATOM 655 OH TYR A 108 4.417 3.711 -3.769 1.00 64.25 O ATOM 0 H TYR A 108 9.378 -0.981 0.574 1.00 50.04 H new ATOM 0 HA TYR A 108 9.586 1.600 -0.471 1.00 3.52 H new ATOM 0 HB2 TYR A 108 8.546 -0.260 -1.662 1.00 2.52 H new ATOM 0 HB3 TYR A 108 7.341 -0.460 -0.405 1.00 2.52 H new ATOM 0 HD1 TYR A 108 8.410 1.710 -3.199 1.00 53.42 H new ATOM 0 HD2 TYR A 108 5.343 0.919 -0.361 1.00 44.10 H new ATOM 0 HE1 TYR A 108 6.897 3.190 -4.427 1.00 22.02 H new ATOM 0 HE2 TYR A 108 3.819 2.404 -1.586 1.00 32.24 H new ATOM 0 HH TYR A 108 3.548 3.737 -3.317 1.00 64.25 H new ATOM 665 N HIS A 109 7.190 1.254 1.782 1.00 51.20 N ATOM 666 CA HIS A 109 6.311 1.997 2.688 1.00 51.53 C ATOM 667 C HIS A 109 7.092 2.691 3.807 1.00 44.24 C ATOM 668 O HIS A 109 6.588 3.603 4.456 1.00 44.20 O ATOM 669 CB HIS A 109 5.188 1.105 3.259 1.00 5.44 C ATOM 670 CG HIS A 109 4.142 0.686 2.251 1.00 32.23 C ATOM 671 ND1 HIS A 109 4.077 -0.406 1.452 1.00 2.23 N flip ATOM 672 CD2 HIS A 109 2.999 1.406 1.986 1.00 61.14 C flip ATOM 673 CE1 HIS A 109 2.904 -0.361 0.698 1.00 61.21 C flip ATOM 674 NE2 HIS A 109 2.295 0.754 1.061 1.00 3.13 N flip ATOM 0 H HIS A 109 7.060 0.243 1.808 1.00 51.20 H new ATOM 0 HA HIS A 109 5.838 2.778 2.092 1.00 51.53 H new ATOM 0 HB2 HIS A 109 5.637 0.210 3.690 1.00 5.44 H new ATOM 0 HB3 HIS A 109 4.696 1.639 4.072 1.00 5.44 H new ATOM 0 HD1 HIS A 109 4.777 -1.146 1.408 1.00 2.23 H new ATOM 0 HD2 HIS A 109 2.720 2.341 2.449 1.00 61.14 H new ATOM 0 HE1 HIS A 109 2.565 -1.085 -0.029 1.00 61.21 H new ATOM 682 N ALA A 110 8.311 2.242 4.034 1.00 72.44 N ATOM 683 CA ALA A 110 9.186 2.866 5.003 1.00 73.34 C ATOM 684 C ALA A 110 9.894 4.071 4.392 1.00 5.45 C ATOM 685 O ALA A 110 10.156 5.049 5.075 1.00 12.43 O ATOM 686 CB ALA A 110 10.216 1.870 5.516 1.00 73.44 C ATOM 0 H ALA A 110 8.719 1.440 3.555 1.00 72.44 H new ATOM 0 HA ALA A 110 8.574 3.203 5.840 1.00 73.34 H new ATOM 0 HB1 ALA A 110 10.864 2.359 6.243 1.00 73.44 H new ATOM 0 HB2 ALA A 110 9.706 1.031 5.990 1.00 73.44 H new ATOM 0 HB3 ALA A 110 10.816 1.506 4.682 1.00 73.44 H new ATOM 692 N ALA A 111 10.198 3.991 3.109 1.00 51.42 N ATOM 693 CA ALA A 111 10.923 5.055 2.425 1.00 75.05 C ATOM 694 C ALA A 111 10.008 6.164 1.907 1.00 31.02 C ATOM 695 O ALA A 111 10.405 7.333 1.865 1.00 21.32 O ATOM 696 CB ALA A 111 11.752 4.485 1.286 1.00 61.01 C ATOM 0 H ALA A 111 9.954 3.198 2.515 1.00 51.42 H new ATOM 0 HA ALA A 111 11.582 5.509 3.166 1.00 75.05 H new ATOM 0 HB1 ALA A 111 12.287 5.292 0.786 1.00 61.01 H new ATOM 0 HB2 ALA A 111 12.469 3.766 1.682 1.00 61.01 H new ATOM 0 HB3 ALA A 111 11.096 3.988 0.572 1.00 61.01 H new ATOM 702 N THR A 112 8.815 5.821 1.491 1.00 53.41 N ATOM 703 CA THR A 112 7.924 6.809 0.967 1.00 74.23 C ATOM 704 C THR A 112 6.714 7.012 1.920 1.00 11.11 C ATOM 705 O THR A 112 5.728 6.250 1.885 1.00 41.43 O ATOM 706 CB THR A 112 7.548 6.524 -0.550 1.00 11.33 C ATOM 707 OG1 THR A 112 6.847 7.628 -1.151 1.00 20.41 O ATOM 708 CG2 THR A 112 6.742 5.244 -0.739 1.00 3.41 C ATOM 709 OXT THR A 112 6.787 7.944 2.768 1.00 37.34 O ATOM 0 H THR A 112 8.446 4.870 1.507 1.00 53.41 H new ATOM 0 HA THR A 112 8.435 7.771 0.934 1.00 74.23 H new ATOM 0 HB THR A 112 8.504 6.393 -1.057 1.00 11.33 H new ATOM 0 HG1 THR A 112 6.636 7.413 -2.084 1.00 20.41 H new ATOM 0 HG21 THR A 112 6.518 5.108 -1.797 1.00 3.41 H new ATOM 0 HG22 THR A 112 7.320 4.393 -0.378 1.00 3.41 H new ATOM 0 HG23 THR A 112 5.811 5.314 -0.177 1.00 3.41 H new