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= 1.16 K(o=1.2,f=0) USER MOD Single : A 92 HIS : no HD1:sc= -0.572 X(o=-0.57,f=-0.56) USER MOD Single : A 108 TYR OH : rot 180:sc= 0 USER MOD Single : A 109 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 112 THR OG1 : rot 143:sc= 0.73 USER MOD ----------------------------------------------------------------- ATOM 224 N ALA A 81 2.257 -0.300 -8.957 1.00 2.43 N ATOM 225 CA ALA A 81 3.088 0.258 -10.001 1.00 35.43 C ATOM 226 C ALA A 81 4.116 1.209 -9.413 1.00 43.34 C ATOM 227 O ALA A 81 5.288 1.153 -9.765 1.00 1.31 O ATOM 228 CB ALA A 81 2.235 0.969 -11.019 1.00 61.20 C ATOM 0 HA ALA A 81 3.618 -0.556 -10.496 1.00 35.43 H new ATOM 0 HB1 ALA A 81 2.871 1.385 -11.800 1.00 61.20 H new ATOM 0 HB2 ALA A 81 1.532 0.263 -11.461 1.00 61.20 H new ATOM 0 HB3 ALA A 81 1.684 1.774 -10.533 1.00 61.20 H new ATOM 234 N ALA A 82 3.670 2.041 -8.481 1.00 74.32 N ATOM 235 CA ALA A 82 4.531 3.007 -7.812 1.00 34.05 C ATOM 236 C ALA A 82 5.613 2.300 -7.004 1.00 23.31 C ATOM 237 O ALA A 82 6.770 2.742 -6.979 1.00 43.32 O ATOM 238 CB ALA A 82 3.712 3.925 -6.919 1.00 3.01 C ATOM 0 H ALA A 82 2.700 2.065 -8.167 1.00 74.32 H new ATOM 0 HA ALA A 82 5.018 3.614 -8.575 1.00 34.05 H new ATOM 0 HB1 ALA A 82 4.373 4.639 -6.428 1.00 3.01 H new ATOM 0 HB2 ALA A 82 2.981 4.463 -7.523 1.00 3.01 H new ATOM 0 HB3 ALA A 82 3.194 3.332 -6.165 1.00 3.01 H new ATOM 244 N ILE A 83 5.242 1.185 -6.362 1.00 52.34 N ATOM 245 CA ILE A 83 6.195 0.380 -5.607 1.00 5.12 C ATOM 246 C ILE A 83 7.212 -0.239 -6.568 1.00 1.32 C ATOM 247 O ILE A 83 8.401 -0.258 -6.295 1.00 53.10 O ATOM 248 CB ILE A 83 5.500 -0.741 -4.767 1.00 22.33 C ATOM 249 CG1 ILE A 83 4.505 -0.123 -3.774 1.00 12.31 C ATOM 250 CG2 ILE A 83 6.545 -1.573 -4.013 1.00 52.21 C ATOM 251 CD1 ILE A 83 3.715 -1.138 -2.965 1.00 73.24 C ATOM 0 H ILE A 83 4.288 0.825 -6.354 1.00 52.34 H new ATOM 0 HA ILE A 83 6.698 1.041 -4.901 1.00 5.12 H new ATOM 0 HB ILE A 83 4.958 -1.396 -5.449 1.00 22.33 H new ATOM 0 HG12 ILE A 83 5.050 0.526 -3.088 1.00 12.31 H new ATOM 0 HG13 ILE A 83 3.807 0.509 -4.323 1.00 12.31 H new ATOM 0 HG21 ILE A 83 6.044 -2.348 -3.434 1.00 52.21 H new ATOM 0 HG22 ILE A 83 7.225 -2.036 -4.727 1.00 52.21 H new ATOM 0 HG23 ILE A 83 7.109 -0.926 -3.341 1.00 52.21 H new ATOM 0 HD11 ILE A 83 3.037 -0.616 -2.290 1.00 73.24 H new ATOM 0 HD12 ILE A 83 3.139 -1.772 -3.639 1.00 73.24 H new ATOM 0 HD13 ILE A 83 4.402 -1.755 -2.385 1.00 73.24 H new ATOM 263 N ARG A 84 6.731 -0.701 -7.717 1.00 62.54 N ATOM 264 CA ARG A 84 7.596 -1.267 -8.745 1.00 13.12 C ATOM 265 C ARG A 84 8.561 -0.225 -9.293 1.00 25.24 C ATOM 266 O ARG A 84 9.725 -0.522 -9.561 1.00 33.42 O ATOM 267 CB ARG A 84 6.779 -1.912 -9.858 1.00 33.13 C ATOM 268 CG ARG A 84 6.140 -3.220 -9.432 1.00 21.42 C ATOM 269 CD ARG A 84 5.293 -3.833 -10.527 1.00 63.14 C ATOM 270 NE ARG A 84 6.076 -4.152 -11.734 1.00 35.02 N ATOM 271 CZ ARG A 84 5.600 -4.820 -12.806 1.00 43.45 C ATOM 272 NH1 ARG A 84 4.399 -5.386 -12.765 1.00 21.43 N ATOM 273 NH2 ARG A 84 6.355 -4.966 -13.896 1.00 22.40 N ATOM 0 H ARG A 84 5.741 -0.694 -7.960 1.00 62.54 H new ATOM 0 HA ARG A 84 8.194 -2.051 -8.280 1.00 13.12 H new ATOM 0 HB2 ARG A 84 6.001 -1.220 -10.180 1.00 33.13 H new ATOM 0 HB3 ARG A 84 7.423 -2.090 -10.719 1.00 33.13 H new ATOM 0 HG2 ARG A 84 6.920 -3.925 -9.142 1.00 21.42 H new ATOM 0 HG3 ARG A 84 5.521 -3.049 -8.551 1.00 21.42 H new ATOM 0 HD2 ARG A 84 4.823 -4.742 -10.152 1.00 63.14 H new ATOM 0 HD3 ARG A 84 4.490 -3.144 -10.790 1.00 63.14 H new ATOM 0 HE ARG A 84 7.049 -3.846 -11.761 1.00 35.02 H new ATOM 0 HH11 ARG A 84 3.831 -5.317 -11.920 1.00 21.43 H new ATOM 0 HH12 ARG A 84 4.044 -5.890 -13.578 1.00 21.43 H new ATOM 0 HH21 ARG A 84 7.296 -4.572 -13.921 1.00 22.40 H new ATOM 0 HH22 ARG A 84 5.992 -5.471 -14.704 1.00 22.40 H new ATOM 287 N GLU A 85 8.080 0.995 -9.450 1.00 51.14 N ATOM 288 CA GLU A 85 8.930 2.101 -9.853 1.00 31.10 C ATOM 289 C GLU A 85 9.990 2.366 -8.807 1.00 3.11 C ATOM 290 O GLU A 85 11.165 2.493 -9.136 1.00 21.00 O ATOM 291 CB GLU A 85 8.130 3.362 -10.081 1.00 1.51 C ATOM 292 CG GLU A 85 7.195 3.289 -11.248 1.00 65.40 C ATOM 293 CD GLU A 85 6.499 4.587 -11.476 1.00 33.32 C ATOM 294 OE1 GLU A 85 7.154 5.533 -11.959 1.00 44.33 O ATOM 295 OE2 GLU A 85 5.296 4.687 -11.190 1.00 12.05 O ATOM 0 H GLU A 85 7.102 1.246 -9.304 1.00 51.14 H new ATOM 0 HA GLU A 85 9.405 1.816 -10.792 1.00 31.10 H new ATOM 0 HB2 GLU A 85 7.555 3.583 -9.182 1.00 1.51 H new ATOM 0 HB3 GLU A 85 8.818 4.194 -10.232 1.00 1.51 H new ATOM 0 HG2 GLU A 85 7.751 3.012 -12.144 1.00 65.40 H new ATOM 0 HG3 GLU A 85 6.457 2.505 -11.075 1.00 65.40 H new ATOM 302 N TRP A 86 9.572 2.384 -7.546 1.00 50.20 N ATOM 303 CA TRP A 86 10.442 2.641 -6.428 1.00 0.23 C ATOM 304 C TRP A 86 11.518 1.567 -6.386 1.00 41.42 C ATOM 305 O TRP A 86 12.706 1.863 -6.211 1.00 60.14 O ATOM 306 CB TRP A 86 9.595 2.639 -5.145 1.00 2.54 C ATOM 307 CG TRP A 86 10.353 2.845 -3.874 1.00 63.51 C ATOM 308 CD1 TRP A 86 10.531 4.011 -3.203 1.00 41.11 C ATOM 309 CD2 TRP A 86 11.000 1.837 -3.107 1.00 71.11 C ATOM 310 NE1 TRP A 86 11.285 3.793 -2.087 1.00 2.03 N ATOM 311 CE2 TRP A 86 11.586 2.465 -2.001 1.00 63.23 C ATOM 312 CE3 TRP A 86 11.147 0.469 -3.268 1.00 62.43 C ATOM 313 CZ2 TRP A 86 12.313 1.763 -1.051 1.00 65.40 C ATOM 314 CZ3 TRP A 86 11.866 -0.232 -2.324 1.00 55.45 C ATOM 315 CH2 TRP A 86 12.443 0.417 -1.231 1.00 12.10 C ATOM 0 H TRP A 86 8.602 2.217 -7.279 1.00 50.20 H new ATOM 0 HA TRP A 86 10.932 3.610 -6.522 1.00 0.23 H new ATOM 0 HB2 TRP A 86 8.840 3.420 -5.228 1.00 2.54 H new ATOM 0 HB3 TRP A 86 9.065 1.689 -5.082 1.00 2.54 H new ATOM 0 HD1 TRP A 86 10.135 4.969 -3.507 1.00 41.11 H new ATOM 0 HE1 TRP A 86 11.577 4.509 -1.422 1.00 2.03 H new ATOM 0 HE3 TRP A 86 10.708 -0.037 -4.115 1.00 62.43 H new ATOM 0 HZ2 TRP A 86 12.758 2.262 -0.203 1.00 65.40 H new ATOM 0 HZ3 TRP A 86 11.985 -1.300 -2.432 1.00 55.45 H new ATOM 0 HH2 TRP A 86 13.005 -0.160 -0.511 1.00 12.10 H new ATOM 326 N ALA A 87 11.086 0.328 -6.577 1.00 53.21 N ATOM 327 CA ALA A 87 11.959 -0.825 -6.630 1.00 53.41 C ATOM 328 C ALA A 87 13.021 -0.615 -7.697 1.00 72.44 C ATOM 329 O ALA A 87 14.211 -0.707 -7.422 1.00 21.20 O ATOM 330 CB ALA A 87 11.136 -2.072 -6.930 1.00 10.32 C ATOM 0 H ALA A 87 10.100 0.097 -6.701 1.00 53.21 H new ATOM 0 HA ALA A 87 12.455 -0.955 -5.668 1.00 53.41 H new ATOM 0 HB1 ALA A 87 11.793 -2.941 -6.970 1.00 10.32 H new ATOM 0 HB2 ALA A 87 10.393 -2.215 -6.145 1.00 10.32 H new ATOM 0 HB3 ALA A 87 10.632 -1.953 -7.889 1.00 10.32 H new ATOM 336 N ARG A 88 12.582 -0.259 -8.881 1.00 72.15 N ATOM 337 CA ARG A 88 13.473 -0.012 -10.002 1.00 53.33 C ATOM 338 C ARG A 88 14.444 1.133 -9.732 1.00 11.42 C ATOM 339 O ARG A 88 15.621 1.051 -10.070 1.00 13.34 O ATOM 340 CB ARG A 88 12.689 0.223 -11.273 1.00 44.11 C ATOM 341 CG ARG A 88 12.069 -1.052 -11.803 1.00 73.30 C ATOM 342 CD ARG A 88 11.405 -0.823 -13.123 1.00 33.43 C ATOM 343 NE ARG A 88 10.131 -0.083 -13.015 1.00 52.45 N ATOM 344 CZ ARG A 88 9.795 1.009 -13.733 1.00 54.12 C ATOM 345 NH1 ARG A 88 10.694 1.609 -14.502 1.00 2.02 N ATOM 346 NH2 ARG A 88 8.557 1.500 -13.667 1.00 72.03 N ATOM 0 H ARG A 88 11.594 -0.131 -9.100 1.00 72.15 H new ATOM 0 HA ARG A 88 14.077 -0.910 -10.133 1.00 53.33 H new ATOM 0 HB2 ARG A 88 11.905 0.956 -11.084 1.00 44.11 H new ATOM 0 HB3 ARG A 88 13.347 0.648 -12.031 1.00 44.11 H new ATOM 0 HG2 ARG A 88 12.838 -1.817 -11.908 1.00 73.30 H new ATOM 0 HG3 ARG A 88 11.339 -1.430 -11.087 1.00 73.30 H new ATOM 0 HD2 ARG A 88 12.084 -0.271 -13.773 1.00 33.43 H new ATOM 0 HD3 ARG A 88 11.219 -1.785 -13.600 1.00 33.43 H new ATOM 0 HE ARG A 88 9.447 -0.427 -12.341 1.00 52.45 H new ATOM 0 HH11 ARG A 88 11.646 1.245 -14.553 1.00 2.02 H new ATOM 0 HH12 ARG A 88 10.434 2.434 -15.042 1.00 2.02 H new ATOM 0 HH21 ARG A 88 7.861 1.050 -13.073 1.00 72.03 H new ATOM 0 HH22 ARG A 88 8.306 2.326 -14.211 1.00 72.03 H new ATOM 360 N ARG A 89 13.962 2.168 -9.075 1.00 35.13 N ATOM 361 CA ARG A 89 14.794 3.322 -8.728 1.00 30.24 C ATOM 362 C ARG A 89 15.868 2.934 -7.713 1.00 10.40 C ATOM 363 O ARG A 89 17.001 3.380 -7.798 1.00 60.21 O ATOM 364 CB ARG A 89 13.943 4.448 -8.135 1.00 61.34 C ATOM 365 CG ARG A 89 12.873 5.015 -9.049 1.00 71.45 C ATOM 366 CD ARG A 89 13.451 5.647 -10.295 1.00 64.30 C ATOM 367 NE ARG A 89 12.397 6.252 -11.117 1.00 5.43 N ATOM 368 CZ ARG A 89 12.488 7.428 -11.742 1.00 73.52 C ATOM 369 NH1 ARG A 89 13.587 8.160 -11.655 1.00 63.43 N ATOM 370 NH2 ARG A 89 11.467 7.867 -12.444 1.00 24.34 N ATOM 0 H ARG A 89 12.993 2.242 -8.765 1.00 35.13 H new ATOM 0 HA ARG A 89 15.269 3.668 -9.646 1.00 30.24 H new ATOM 0 HB2 ARG A 89 13.462 4.077 -7.230 1.00 61.34 H new ATOM 0 HB3 ARG A 89 14.606 5.260 -7.834 1.00 61.34 H new ATOM 0 HG2 ARG A 89 12.185 4.219 -9.335 1.00 71.45 H new ATOM 0 HG3 ARG A 89 12.291 5.759 -8.504 1.00 71.45 H new ATOM 0 HD2 ARG A 89 14.181 6.407 -10.016 1.00 64.30 H new ATOM 0 HD3 ARG A 89 13.982 4.893 -10.876 1.00 64.30 H new ATOM 0 HE ARG A 89 11.525 5.733 -11.219 1.00 5.43 H new ATOM 0 HH11 ARG A 89 14.379 7.828 -11.105 1.00 63.43 H new ATOM 0 HH12 ARG A 89 13.642 9.057 -12.138 1.00 63.43 H new ATOM 0 HH21 ARG A 89 10.615 7.310 -12.508 1.00 24.34 H new ATOM 0 HH22 ARG A 89 11.527 8.764 -12.925 1.00 24.34 H new ATOM 384 N ASN A 90 15.496 2.083 -6.784 1.00 74.41 N ATOM 385 CA ASN A 90 16.376 1.681 -5.682 1.00 33.40 C ATOM 386 C ASN A 90 17.211 0.443 -6.004 1.00 74.23 C ATOM 387 O ASN A 90 18.098 0.049 -5.224 1.00 42.03 O ATOM 388 CB ASN A 90 15.557 1.475 -4.406 1.00 54.34 C ATOM 389 CG ASN A 90 15.117 2.778 -3.762 1.00 44.20 C ATOM 390 OD1 ASN A 90 15.802 3.320 -2.886 1.00 62.24 O ATOM 391 ND2 ASN A 90 13.989 3.292 -4.182 1.00 60.13 N ATOM 0 H ASN A 90 14.576 1.643 -6.761 1.00 74.41 H new ATOM 0 HA ASN A 90 17.088 2.492 -5.527 1.00 33.40 H new ATOM 0 HB2 ASN A 90 14.676 0.877 -4.640 1.00 54.34 H new ATOM 0 HB3 ASN A 90 16.149 0.905 -3.690 1.00 54.34 H new ATOM 0 HD21 ASN A 90 13.648 4.168 -3.785 1.00 60.13 H new ATOM 0 HD22 ASN A 90 13.450 2.817 -4.906 1.00 60.13 H new ATOM 398 N GLY A 91 16.905 -0.195 -7.109 1.00 11.32 N ATOM 399 CA GLY A 91 17.707 -1.309 -7.563 1.00 23.33 C ATOM 400 C GLY A 91 17.190 -2.649 -7.090 1.00 13.34 C ATOM 401 O GLY A 91 17.962 -3.575 -6.859 1.00 40.45 O ATOM 0 H GLY A 91 16.112 0.035 -7.708 1.00 11.32 H new ATOM 0 HA2 GLY A 91 17.740 -1.304 -8.652 1.00 23.33 H new ATOM 0 HA3 GLY A 91 18.731 -1.178 -7.212 1.00 23.33 H new ATOM 405 N HIS A 92 15.904 -2.751 -6.924 1.00 22.32 N ATOM 406 CA HIS A 92 15.289 -3.987 -6.558 1.00 60.53 C ATOM 407 C HIS A 92 14.742 -4.602 -7.818 1.00 21.25 C ATOM 408 O HIS A 92 13.932 -3.978 -8.522 1.00 63.43 O ATOM 409 CB HIS A 92 14.144 -3.772 -5.559 1.00 41.52 C ATOM 410 CG HIS A 92 14.525 -3.153 -4.246 1.00 31.51 C ATOM 411 ND1 HIS A 92 14.673 -3.848 -3.068 1.00 0.22 N ATOM 412 CD2 HIS A 92 14.732 -1.861 -3.937 1.00 73.31 C ATOM 413 CE1 HIS A 92 14.954 -2.972 -2.103 1.00 31.12 C ATOM 414 NE2 HIS A 92 15.004 -1.745 -2.581 1.00 4.31 N ATOM 0 H HIS A 92 15.252 -1.975 -7.040 1.00 22.32 H new ATOM 0 HA HIS A 92 16.024 -4.633 -6.079 1.00 60.53 H new ATOM 0 HB2 HIS A 92 13.390 -3.141 -6.031 1.00 41.52 H new ATOM 0 HB3 HIS A 92 13.675 -4.736 -5.361 1.00 41.52 H new ATOM 0 HD2 HIS A 92 14.693 -1.039 -4.637 1.00 73.31 H new ATOM 0 HE1 HIS A 92 15.119 -3.233 -1.068 1.00 31.12 H new ATOM 0 HE2 HIS A 92 15.201 -0.889 -2.063 1.00 4.31 H new ATOM 532 N ILE A 100 5.193 -8.430 -6.256 1.00 52.15 N ATOM 533 CA ILE A 100 6.033 -7.567 -5.488 1.00 50.45 C ATOM 534 C ILE A 100 6.303 -8.207 -4.131 1.00 60.22 C ATOM 535 O ILE A 100 5.359 -8.534 -3.392 1.00 25.33 O ATOM 536 CB ILE A 100 5.385 -6.184 -5.279 1.00 61.15 C ATOM 537 CG1 ILE A 100 4.923 -5.619 -6.620 1.00 73.32 C ATOM 538 CG2 ILE A 100 6.390 -5.228 -4.629 1.00 42.31 C ATOM 539 CD1 ILE A 100 4.226 -4.297 -6.507 1.00 15.52 C ATOM 0 HA ILE A 100 6.965 -7.425 -6.035 1.00 50.45 H new ATOM 0 HB ILE A 100 4.522 -6.292 -4.622 1.00 61.15 H new ATOM 0 HG12 ILE A 100 5.787 -5.510 -7.276 1.00 73.32 H new ATOM 0 HG13 ILE A 100 4.252 -6.335 -7.094 1.00 73.32 H new ATOM 0 HG21 ILE A 100 5.924 -4.253 -4.485 1.00 42.31 H new ATOM 0 HG22 ILE A 100 6.701 -5.628 -3.664 1.00 42.31 H new ATOM 0 HG23 ILE A 100 7.261 -5.122 -5.275 1.00 42.31 H new ATOM 0 HD11 ILE A 100 3.927 -3.958 -7.499 1.00 15.52 H new ATOM 0 HD12 ILE A 100 3.342 -4.404 -5.878 1.00 15.52 H new ATOM 0 HD13 ILE A 100 4.902 -3.566 -6.062 1.00 15.52 H new ATOM 551 N PRO A 101 7.575 -8.424 -3.795 1.00 42.52 N ATOM 552 CA PRO A 101 7.958 -8.999 -2.518 1.00 32.34 C ATOM 553 C PRO A 101 7.582 -8.089 -1.360 1.00 31.15 C ATOM 554 O PRO A 101 7.846 -6.875 -1.402 1.00 33.44 O ATOM 555 CB PRO A 101 9.488 -9.120 -2.596 1.00 43.23 C ATOM 556 CG PRO A 101 9.834 -8.938 -4.031 1.00 73.24 C ATOM 557 CD PRO A 101 8.736 -8.135 -4.643 1.00 45.11 C ATOM 0 HA PRO A 101 7.455 -9.950 -2.343 1.00 32.34 H new ATOM 0 HB2 PRO A 101 9.972 -8.364 -1.978 1.00 43.23 H new ATOM 0 HB3 PRO A 101 9.823 -10.092 -2.233 1.00 43.23 H new ATOM 0 HG2 PRO A 101 10.791 -8.427 -4.136 1.00 73.24 H new ATOM 0 HG3 PRO A 101 9.932 -9.902 -4.530 1.00 73.24 H new ATOM 0 HD2 PRO A 101 8.973 -7.071 -4.647 1.00 45.11 H new ATOM 0 HD3 PRO A 101 8.557 -8.426 -5.678 1.00 45.11 H new ATOM 565 N ALA A 102 6.992 -8.674 -0.329 1.00 64.51 N ATOM 566 CA ALA A 102 6.593 -7.958 0.880 1.00 44.42 C ATOM 567 C ALA A 102 7.788 -7.238 1.511 1.00 24.31 C ATOM 568 O ALA A 102 7.629 -6.213 2.166 1.00 51.01 O ATOM 569 CB ALA A 102 5.955 -8.923 1.867 1.00 75.24 C ATOM 0 H ALA A 102 6.773 -9.670 -0.305 1.00 64.51 H new ATOM 0 HA ALA A 102 5.858 -7.200 0.610 1.00 44.42 H new ATOM 0 HB1 ALA A 102 5.660 -8.382 2.766 1.00 75.24 H new ATOM 0 HB2 ALA A 102 5.075 -9.379 1.413 1.00 75.24 H new ATOM 0 HB3 ALA A 102 6.672 -9.701 2.130 1.00 75.24 H new ATOM 575 N ASP A 103 8.976 -7.778 1.284 1.00 73.43 N ATOM 576 CA ASP A 103 10.229 -7.160 1.722 1.00 21.52 C ATOM 577 C ASP A 103 10.424 -5.805 1.044 1.00 62.42 C ATOM 578 O ASP A 103 10.765 -4.827 1.690 1.00 65.32 O ATOM 579 CB ASP A 103 11.407 -8.089 1.414 1.00 71.43 C ATOM 580 CG ASP A 103 12.765 -7.468 1.686 1.00 23.32 C ATOM 581 OD1 ASP A 103 13.505 -7.178 0.710 1.00 41.55 O ATOM 582 OD2 ASP A 103 13.126 -7.279 2.873 1.00 44.31 O ATOM 0 H ASP A 103 9.104 -8.661 0.789 1.00 73.43 H new ATOM 0 HA ASP A 103 10.182 -6.998 2.799 1.00 21.52 H new ATOM 0 HB2 ASP A 103 11.307 -8.996 2.009 1.00 71.43 H new ATOM 0 HB3 ASP A 103 11.358 -8.388 0.367 1.00 71.43 H new ATOM 587 N VAL A 104 10.108 -5.743 -0.245 1.00 41.33 N ATOM 588 CA VAL A 104 10.243 -4.517 -1.021 1.00 71.22 C ATOM 589 C VAL A 104 9.122 -3.558 -0.648 1.00 71.30 C ATOM 590 O VAL A 104 9.330 -2.359 -0.547 1.00 64.34 O ATOM 591 CB VAL A 104 10.232 -4.801 -2.563 1.00 0.22 C ATOM 592 CG1 VAL A 104 10.200 -3.512 -3.376 1.00 11.15 C ATOM 593 CG2 VAL A 104 11.458 -5.600 -2.949 1.00 40.13 C ATOM 0 H VAL A 104 9.753 -6.537 -0.778 1.00 41.33 H new ATOM 0 HA VAL A 104 11.206 -4.065 -0.784 1.00 71.22 H new ATOM 0 HB VAL A 104 9.328 -5.368 -2.785 1.00 0.22 H new ATOM 0 HG11 VAL A 104 10.193 -3.752 -4.439 1.00 11.15 H new ATOM 0 HG12 VAL A 104 9.302 -2.946 -3.126 1.00 11.15 H new ATOM 0 HG13 VAL A 104 11.082 -2.914 -3.145 1.00 11.15 H new ATOM 0 HG21 VAL A 104 11.443 -5.793 -4.022 1.00 40.13 H new ATOM 0 HG22 VAL A 104 12.355 -5.036 -2.694 1.00 40.13 H new ATOM 0 HG23 VAL A 104 11.460 -6.547 -2.410 1.00 40.13 H new ATOM 603 N ILE A 105 7.947 -4.110 -0.402 1.00 41.13 N ATOM 604 CA ILE A 105 6.787 -3.315 0.003 1.00 45.10 C ATOM 605 C ILE A 105 7.047 -2.655 1.359 1.00 51.24 C ATOM 606 O ILE A 105 6.741 -1.474 1.567 1.00 23.14 O ATOM 607 CB ILE A 105 5.510 -4.189 0.098 1.00 63.34 C ATOM 608 CG1 ILE A 105 5.220 -4.840 -1.259 1.00 3.13 C ATOM 609 CG2 ILE A 105 4.312 -3.349 0.566 1.00 31.00 C ATOM 610 CD1 ILE A 105 4.062 -5.817 -1.253 1.00 1.44 C ATOM 0 H ILE A 105 7.764 -5.111 -0.474 1.00 41.13 H new ATOM 0 HA ILE A 105 6.630 -2.549 -0.757 1.00 45.10 H new ATOM 0 HB ILE A 105 5.677 -4.975 0.834 1.00 63.34 H new ATOM 0 HG12 ILE A 105 5.013 -4.056 -1.987 1.00 3.13 H new ATOM 0 HG13 ILE A 105 6.116 -5.360 -1.597 1.00 3.13 H new ATOM 0 HG21 ILE A 105 3.426 -3.981 0.626 1.00 31.00 H new ATOM 0 HG22 ILE A 105 4.525 -2.928 1.549 1.00 31.00 H new ATOM 0 HG23 ILE A 105 4.134 -2.541 -0.144 1.00 31.00 H new ATOM 0 HD11 ILE A 105 3.928 -6.229 -2.253 1.00 1.44 H new ATOM 0 HD12 ILE A 105 4.272 -6.625 -0.553 1.00 1.44 H new ATOM 0 HD13 ILE A 105 3.152 -5.300 -0.949 1.00 1.44 H new ATOM 622 N ASP A 106 7.640 -3.406 2.261 1.00 52.54 N ATOM 623 CA ASP A 106 7.928 -2.897 3.587 1.00 22.20 C ATOM 624 C ASP A 106 9.037 -1.881 3.523 1.00 73.11 C ATOM 625 O ASP A 106 8.969 -0.842 4.170 1.00 30.45 O ATOM 626 CB ASP A 106 8.267 -4.018 4.559 1.00 51.22 C ATOM 627 CG ASP A 106 8.499 -3.511 5.962 1.00 72.14 C ATOM 628 OD1 ASP A 106 9.575 -3.775 6.531 1.00 21.23 O ATOM 629 OD2 ASP A 106 7.605 -2.844 6.521 1.00 10.35 O ATOM 0 H ASP A 106 7.932 -4.370 2.102 1.00 52.54 H new ATOM 0 HA ASP A 106 7.029 -2.409 3.964 1.00 22.20 H new ATOM 0 HB2 ASP A 106 7.455 -4.746 4.568 1.00 51.22 H new ATOM 0 HB3 ASP A 106 9.159 -4.539 4.212 1.00 51.22 H new ATOM 634 N ALA A 107 10.040 -2.164 2.696 1.00 13.13 N ATOM 635 CA ALA A 107 11.138 -1.235 2.461 1.00 40.13 C ATOM 636 C ALA A 107 10.596 0.074 1.878 1.00 45.12 C ATOM 637 O ALA A 107 11.004 1.180 2.292 1.00 23.44 O ATOM 638 CB ALA A 107 12.157 -1.861 1.522 1.00 23.11 C ATOM 0 H ALA A 107 10.113 -3.037 2.174 1.00 13.13 H new ATOM 0 HA ALA A 107 11.632 -1.015 3.407 1.00 40.13 H new ATOM 0 HB1 ALA A 107 12.974 -1.160 1.352 1.00 23.11 H new ATOM 0 HB2 ALA A 107 12.550 -2.775 1.968 1.00 23.11 H new ATOM 0 HB3 ALA A 107 11.679 -2.098 0.572 1.00 23.11 H new ATOM 644 N TYR A 108 9.658 -0.073 0.940 1.00 2.51 N ATOM 645 CA TYR A 108 8.953 1.034 0.321 1.00 55.51 C ATOM 646 C TYR A 108 8.338 1.897 1.389 1.00 60.24 C ATOM 647 O TYR A 108 8.666 3.052 1.499 1.00 70.21 O ATOM 648 CB TYR A 108 7.855 0.504 -0.628 1.00 43.33 C ATOM 649 CG TYR A 108 7.000 1.570 -1.298 1.00 60.41 C ATOM 650 CD1 TYR A 108 5.813 2.016 -0.722 1.00 52.41 C ATOM 651 CD2 TYR A 108 7.375 2.116 -2.502 1.00 54.44 C ATOM 652 CE1 TYR A 108 5.040 2.978 -1.338 1.00 64.21 C ATOM 653 CE2 TYR A 108 6.615 3.075 -3.125 1.00 62.34 C ATOM 654 CZ TYR A 108 5.450 3.506 -2.544 1.00 63.25 C ATOM 655 OH TYR A 108 4.681 4.466 -3.175 1.00 40.03 O ATOM 0 H TYR A 108 9.367 -0.985 0.588 1.00 2.51 H new ATOM 0 HA TYR A 108 9.659 1.627 -0.261 1.00 55.51 H new ATOM 0 HB2 TYR A 108 8.329 -0.098 -1.404 1.00 43.33 H new ATOM 0 HB3 TYR A 108 7.201 -0.161 -0.064 1.00 43.33 H new ATOM 0 HD1 TYR A 108 5.493 1.602 0.223 1.00 52.41 H new ATOM 0 HD2 TYR A 108 8.290 1.783 -2.970 1.00 54.44 H new ATOM 0 HE1 TYR A 108 4.122 3.315 -0.880 1.00 64.21 H new ATOM 0 HE2 TYR A 108 6.934 3.489 -4.070 1.00 62.34 H new ATOM 0 HH TYR A 108 5.113 4.732 -4.013 1.00 40.03 H new ATOM 665 N HIS A 109 7.505 1.305 2.223 1.00 61.33 N ATOM 666 CA HIS A 109 6.827 2.057 3.263 1.00 0.24 C ATOM 667 C HIS A 109 7.771 2.585 4.341 1.00 0.53 C ATOM 668 O HIS A 109 7.466 3.561 5.020 1.00 42.34 O ATOM 669 CB HIS A 109 5.635 1.297 3.860 1.00 43.41 C ATOM 670 CG HIS A 109 4.450 1.270 2.938 1.00 2.11 C ATOM 671 ND1 HIS A 109 3.595 2.337 2.776 1.00 60.52 N ATOM 672 CD2 HIS A 109 4.009 0.309 2.091 1.00 13.35 C ATOM 673 CE1 HIS A 109 2.691 2.015 1.859 1.00 22.24 C ATOM 674 NE2 HIS A 109 2.889 0.788 1.405 1.00 60.43 N ATOM 0 H HIS A 109 7.282 0.310 2.202 1.00 61.33 H new ATOM 0 HA HIS A 109 6.420 2.937 2.764 1.00 0.24 H new ATOM 0 HB2 HIS A 109 5.937 0.275 4.088 1.00 43.41 H new ATOM 0 HB3 HIS A 109 5.347 1.762 4.803 1.00 43.41 H new ATOM 0 HD2 HIS A 109 4.451 -0.668 1.966 1.00 13.35 H new ATOM 0 HE1 HIS A 109 1.898 2.669 1.527 1.00 22.24 H new ATOM 0 HE2 HIS A 109 2.339 0.295 0.702 1.00 60.43 H new ATOM 682 N ALA A 110 8.918 1.961 4.479 1.00 2.21 N ATOM 683 CA ALA A 110 9.911 2.408 5.433 1.00 32.23 C ATOM 684 C ALA A 110 10.763 3.549 4.862 1.00 4.45 C ATOM 685 O ALA A 110 11.368 4.308 5.613 1.00 32.44 O ATOM 686 CB ALA A 110 10.795 1.248 5.873 1.00 23.42 C ATOM 0 H ALA A 110 9.189 1.138 3.941 1.00 2.21 H new ATOM 0 HA ALA A 110 9.382 2.792 6.306 1.00 32.23 H new ATOM 0 HB1 ALA A 110 11.534 1.605 6.590 1.00 23.42 H new ATOM 0 HB2 ALA A 110 10.180 0.478 6.339 1.00 23.42 H new ATOM 0 HB3 ALA A 110 11.304 0.829 5.005 1.00 23.42 H new ATOM 692 N ALA A 111 10.807 3.680 3.544 1.00 14.31 N ATOM 693 CA ALA A 111 11.615 4.727 2.925 1.00 31.54 C ATOM 694 C ALA A 111 10.737 5.871 2.538 1.00 5.23 C ATOM 695 O ALA A 111 11.079 7.048 2.679 1.00 34.42 O ATOM 696 CB ALA A 111 12.271 4.191 1.668 1.00 42.21 C ATOM 0 H ALA A 111 10.301 3.085 2.888 1.00 14.31 H new ATOM 0 HA ALA A 111 12.374 5.053 3.637 1.00 31.54 H new ATOM 0 HB1 ALA A 111 12.873 4.975 1.209 1.00 42.21 H new ATOM 0 HB2 ALA A 111 12.910 3.346 1.923 1.00 42.21 H new ATOM 0 HB3 ALA A 111 11.502 3.866 0.967 1.00 42.21 H new ATOM 702 N THR A 112 9.632 5.505 2.055 1.00 14.14 N ATOM 703 CA THR A 112 8.699 6.347 1.499 1.00 55.22 C ATOM 704 C THR A 112 7.455 6.434 2.408 1.00 41.11 C ATOM 705 O THR A 112 7.339 7.436 3.145 1.00 32.44 O ATOM 706 CB THR A 112 8.406 5.797 0.099 1.00 62.41 C ATOM 707 OG1 THR A 112 9.601 5.890 -0.697 1.00 71.52 O ATOM 708 CG2 THR A 112 7.300 6.518 -0.559 1.00 53.10 C ATOM 709 OXT THR A 112 6.625 5.503 2.437 1.00 40.00 O ATOM 0 H THR A 112 9.341 4.527 2.041 1.00 14.14 H new ATOM 0 HA THR A 112 9.056 7.373 1.409 1.00 55.22 H new ATOM 0 HB THR A 112 8.096 4.757 0.197 1.00 62.41 H new ATOM 0 HG1 THR A 112 9.669 5.103 -1.278 1.00 71.52 H new ATOM 0 HG21 THR A 112 7.127 6.095 -1.548 1.00 53.10 H new ATOM 0 HG22 THR A 112 6.395 6.421 0.040 1.00 53.10 H new ATOM 0 HG23 THR A 112 7.560 7.572 -0.656 1.00 53.10 H new