USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 490 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 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 THR OG1 : rot -127:sc= 0.931 USER MOD Single : A 24 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 SER OG : rot -67:sc= 1.22 USER MOD Single : A 37 THR OG1 : rot -140:sc= -0.58 USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot -11:sc= 0.546 USER MOD Single : A 46 GLN : amide:sc= -8.35! C(o=-8.3!,f=-10!) USER MOD Single : A 51 CYS SG : rot 180:sc= 0 USER MOD Single : A 55 TYR OH : rot 19:sc= 0.549 USER MOD Single : A 57 ASN : amide:sc= -1.62 X(o=-1.6,f=-2.1!) USER MOD Single : A 74 HIS : no HD1:sc= -2.75! C(o=-2.8!,f=-3.8!) USER MOD Single : A 82 ASN :FLIP amide:sc= -0.0114 F(o=-0.91,f=-0.011) USER MOD Single : A 85 TYR OH : rot 154:sc= 1.27 USER MOD Single : A 88 ASN : amide:sc= -0.0128 X(o=-0.013,f=-0.5) USER MOD ----------------------------------------------------------------- ATOM 194 N GLU A 15 -1.151 -33.560 -8.242 1.00 42.32 N ATOM 195 CA GLU A 15 -1.458 -34.976 -8.080 1.00 51.10 C ATOM 196 C GLU A 15 -1.825 -35.291 -6.633 1.00 2.24 C ATOM 197 O GLU A 15 -2.018 -34.387 -5.819 1.00 24.01 O ATOM 198 CB GLU A 15 -0.266 -35.832 -8.514 1.00 12.15 C ATOM 199 CG GLU A 15 -0.617 -36.882 -9.554 1.00 55.22 C ATOM 200 CD GLU A 15 0.608 -37.566 -10.129 1.00 55.02 C ATOM 201 OE1 GLU A 15 1.226 -38.378 -9.409 1.00 53.20 O ATOM 202 OE2 GLU A 15 0.948 -37.290 -11.298 1.00 41.13 O ATOM 0 HA GLU A 15 -2.314 -35.211 -8.713 1.00 51.10 H new ATOM 0 HB2 GLU A 15 0.511 -35.181 -8.915 1.00 12.15 H new ATOM 0 HB3 GLU A 15 0.153 -36.327 -7.638 1.00 12.15 H new ATOM 0 HG2 GLU A 15 -1.269 -37.631 -9.103 1.00 55.22 H new ATOM 0 HG3 GLU A 15 -1.180 -36.414 -10.362 1.00 55.22 H new ATOM 209 N TYR A 16 -1.920 -36.578 -6.319 1.00 62.15 N ATOM 210 CA TYR A 16 -2.266 -37.013 -4.972 1.00 33.43 C ATOM 211 C TYR A 16 -1.365 -38.158 -4.520 1.00 64.22 C ATOM 212 O TYR A 16 -0.473 -38.587 -5.254 1.00 33.24 O ATOM 213 CB TYR A 16 -3.731 -37.450 -4.915 1.00 71.31 C ATOM 214 CG TYR A 16 -4.176 -38.237 -6.127 1.00 44.14 C ATOM 215 CD1 TYR A 16 -5.036 -37.678 -7.065 1.00 23.30 C ATOM 216 CD2 TYR A 16 -3.737 -39.539 -6.335 1.00 3.40 C ATOM 217 CE1 TYR A 16 -5.445 -38.393 -8.174 1.00 33.31 C ATOM 218 CE2 TYR A 16 -4.140 -40.260 -7.442 1.00 22.44 C ATOM 219 CZ TYR A 16 -4.994 -39.684 -8.358 1.00 52.40 C ATOM 220 OH TYR A 16 -5.399 -40.400 -9.461 1.00 12.10 O ATOM 0 H TYR A 16 -1.762 -37.339 -6.980 1.00 62.15 H new ATOM 0 HA TYR A 16 -2.118 -36.170 -4.297 1.00 33.43 H new ATOM 0 HB2 TYR A 16 -3.886 -38.056 -4.022 1.00 71.31 H new ATOM 0 HB3 TYR A 16 -4.361 -36.566 -4.815 1.00 71.31 H new ATOM 0 HD1 TYR A 16 -5.390 -36.668 -6.924 1.00 23.30 H new ATOM 0 HD2 TYR A 16 -3.069 -39.995 -5.619 1.00 3.40 H new ATOM 0 HE1 TYR A 16 -6.114 -37.944 -8.893 1.00 33.31 H new ATOM 0 HE2 TYR A 16 -3.788 -41.270 -7.589 1.00 22.44 H new ATOM 0 HH TYR A 16 -4.990 -41.291 -9.441 1.00 12.10 H new ATOM 230 N ILE A 17 -1.604 -38.648 -3.309 1.00 23.34 N ATOM 231 CA ILE A 17 -0.815 -39.744 -2.759 1.00 73.21 C ATOM 232 C ILE A 17 -1.696 -40.947 -2.437 1.00 4.03 C ATOM 233 O ILE A 17 -2.659 -40.838 -1.678 1.00 70.30 O ATOM 234 CB ILE A 17 -0.066 -39.314 -1.484 1.00 63.52 C ATOM 235 CG1 ILE A 17 0.557 -40.532 -0.798 1.00 5.20 C ATOM 236 CG2 ILE A 17 -1.008 -38.589 -0.535 1.00 23.10 C ATOM 237 CD1 ILE A 17 1.415 -40.179 0.397 1.00 44.43 C ATOM 0 H ILE A 17 -2.338 -38.304 -2.689 1.00 23.34 H new ATOM 0 HA ILE A 17 -0.087 -40.023 -3.521 1.00 73.21 H new ATOM 0 HB ILE A 17 0.734 -38.629 -1.764 1.00 63.52 H new ATOM 0 HG12 ILE A 17 -0.238 -41.205 -0.478 1.00 5.20 H new ATOM 0 HG13 ILE A 17 1.163 -41.076 -1.522 1.00 5.20 H new ATOM 0 HG21 ILE A 17 -0.464 -38.292 0.361 1.00 23.10 H new ATOM 0 HG22 ILE A 17 -1.409 -37.703 -1.027 1.00 23.10 H new ATOM 0 HG23 ILE A 17 -1.827 -39.252 -0.258 1.00 23.10 H new ATOM 0 HD11 ILE A 17 1.824 -41.090 0.833 1.00 44.43 H new ATOM 0 HD12 ILE A 17 2.232 -39.531 0.080 1.00 44.43 H new ATOM 0 HD13 ILE A 17 0.809 -39.661 1.140 1.00 44.43 H new ATOM 249 N ARG A 18 -1.357 -42.094 -3.017 1.00 2.41 N ATOM 250 CA ARG A 18 -2.116 -43.318 -2.791 1.00 41.30 C ATOM 251 C ARG A 18 -1.277 -44.346 -2.038 1.00 73.42 C ATOM 252 O ARG A 18 -0.385 -44.973 -2.609 1.00 61.34 O ATOM 253 CB ARG A 18 -2.587 -43.904 -4.123 1.00 61.11 C ATOM 254 CG ARG A 18 -4.066 -43.687 -4.395 1.00 75.11 C ATOM 255 CD ARG A 18 -4.754 -44.981 -4.801 1.00 61.33 C ATOM 256 NE ARG A 18 -4.868 -45.108 -6.252 1.00 32.54 N ATOM 257 CZ ARG A 18 -5.575 -46.059 -6.853 1.00 23.44 C ATOM 258 NH1 ARG A 18 -6.227 -46.961 -6.132 1.00 23.23 N ATOM 259 NH2 ARG A 18 -5.631 -46.109 -8.177 1.00 65.24 N ATOM 0 H ARG A 18 -0.562 -42.201 -3.647 1.00 2.41 H new ATOM 0 HA ARG A 18 -2.986 -43.070 -2.183 1.00 41.30 H new ATOM 0 HB2 ARG A 18 -2.008 -43.457 -4.932 1.00 61.11 H new ATOM 0 HB3 ARG A 18 -2.377 -44.974 -4.134 1.00 61.11 H new ATOM 0 HG2 ARG A 18 -4.545 -43.283 -3.503 1.00 75.11 H new ATOM 0 HG3 ARG A 18 -4.187 -42.946 -5.185 1.00 75.11 H new ATOM 0 HD2 ARG A 18 -4.194 -45.829 -4.406 1.00 61.33 H new ATOM 0 HD3 ARG A 18 -5.748 -45.019 -4.355 1.00 61.33 H new ATOM 0 HE ARG A 18 -4.378 -44.430 -6.835 1.00 32.54 H new ATOM 0 HH11 ARG A 18 -6.187 -46.926 -5.113 1.00 23.23 H new ATOM 0 HH12 ARG A 18 -6.769 -47.690 -6.596 1.00 23.23 H new ATOM 0 HH21 ARG A 18 -5.131 -45.417 -8.735 1.00 65.24 H new ATOM 0 HH22 ARG A 18 -6.174 -46.840 -8.637 1.00 65.24 H new ATOM 273 N VAL A 19 -1.570 -44.514 -0.752 1.00 60.45 N ATOM 274 CA VAL A 19 -0.844 -45.467 0.079 1.00 42.02 C ATOM 275 C VAL A 19 -1.740 -46.036 1.173 1.00 22.11 C ATOM 276 O VAL A 19 -2.714 -45.405 1.585 1.00 61.11 O ATOM 277 CB VAL A 19 0.392 -44.817 0.729 1.00 50.23 C ATOM 278 CG1 VAL A 19 1.519 -44.681 -0.284 1.00 53.30 C ATOM 279 CG2 VAL A 19 0.031 -43.463 1.322 1.00 23.43 C ATOM 0 H VAL A 19 -2.305 -44.003 -0.263 1.00 60.45 H new ATOM 0 HA VAL A 19 -0.518 -46.275 -0.576 1.00 42.02 H new ATOM 0 HB VAL A 19 0.738 -45.462 1.537 1.00 50.23 H new ATOM 0 HG11 VAL A 19 2.384 -44.220 0.193 1.00 53.30 H new ATOM 0 HG12 VAL A 19 1.794 -45.668 -0.657 1.00 53.30 H new ATOM 0 HG13 VAL A 19 1.188 -44.058 -1.115 1.00 53.30 H new ATOM 0 HG21 VAL A 19 0.916 -43.018 1.777 1.00 23.43 H new ATOM 0 HG22 VAL A 19 -0.340 -42.808 0.534 1.00 23.43 H new ATOM 0 HG23 VAL A 19 -0.741 -43.592 2.080 1.00 23.43 H new ATOM 289 N THR A 20 -1.404 -47.234 1.642 1.00 2.12 N ATOM 290 CA THR A 20 -2.178 -47.889 2.689 1.00 62.43 C ATOM 291 C THR A 20 -1.302 -48.227 3.890 1.00 34.50 C ATOM 292 O THR A 20 -0.097 -48.433 3.752 1.00 31.13 O ATOM 293 CB THR A 20 -2.841 -49.180 2.172 1.00 12.00 C ATOM 294 OG1 THR A 20 -3.073 -50.081 3.260 1.00 34.14 O ATOM 295 CG2 THR A 20 -1.968 -49.855 1.125 1.00 34.41 C ATOM 0 H THR A 20 -0.601 -47.770 1.313 1.00 2.12 H new ATOM 0 HA THR A 20 -2.954 -47.188 2.995 1.00 62.43 H new ATOM 0 HB THR A 20 -3.793 -48.914 1.712 1.00 12.00 H new ATOM 0 HG1 THR A 20 -2.681 -50.954 3.051 1.00 34.14 H new ATOM 0 HG21 THR A 20 -2.457 -50.764 0.775 1.00 34.41 H new ATOM 0 HG22 THR A 20 -1.818 -49.177 0.285 1.00 34.41 H new ATOM 0 HG23 THR A 20 -1.003 -50.108 1.564 1.00 34.41 H new ATOM 303 N GLU A 21 -1.917 -48.284 5.067 1.00 11.24 N ATOM 304 CA GLU A 21 -1.192 -48.597 6.293 1.00 62.21 C ATOM 305 C GLU A 21 -0.903 -50.093 6.387 1.00 44.43 C ATOM 306 O GLU A 21 0.232 -50.502 6.635 1.00 14.13 O ATOM 307 CB GLU A 21 -1.992 -48.144 7.516 1.00 50.33 C ATOM 308 CG GLU A 21 -1.158 -48.029 8.781 1.00 70.04 C ATOM 309 CD GLU A 21 -1.701 -48.875 9.916 1.00 63.31 C ATOM 310 OE1 GLU A 21 -1.460 -50.101 9.909 1.00 51.13 O ATOM 311 OE2 GLU A 21 -2.366 -48.313 10.811 1.00 45.14 O ATOM 0 H GLU A 21 -2.915 -48.118 5.198 1.00 11.24 H new ATOM 0 HA GLU A 21 -0.243 -48.061 6.270 1.00 62.21 H new ATOM 0 HB2 GLU A 21 -2.449 -47.178 7.303 1.00 50.33 H new ATOM 0 HB3 GLU A 21 -2.805 -48.849 7.690 1.00 50.33 H new ATOM 0 HG2 GLU A 21 -0.133 -48.332 8.565 1.00 70.04 H new ATOM 0 HG3 GLU A 21 -1.123 -46.986 9.095 1.00 70.04 H new ATOM 318 N ASP A 22 -1.936 -50.903 6.187 1.00 52.45 N ATOM 319 CA ASP A 22 -1.794 -52.353 6.248 1.00 54.33 C ATOM 320 C ASP A 22 -1.860 -52.965 4.852 1.00 53.51 C ATOM 321 O ASP A 22 -2.625 -52.511 4.001 1.00 2.11 O ATOM 322 CB ASP A 22 -2.885 -52.956 7.135 1.00 64.14 C ATOM 323 CG ASP A 22 -2.535 -52.889 8.608 1.00 13.33 C ATOM 324 OD1 ASP A 22 -1.601 -53.602 9.030 1.00 4.11 O ATOM 325 OD2 ASP A 22 -3.196 -52.122 9.340 1.00 61.23 O ATOM 0 H ASP A 22 -2.881 -50.580 5.981 1.00 52.45 H new ATOM 0 HA ASP A 22 -0.819 -52.580 6.679 1.00 54.33 H new ATOM 0 HB2 ASP A 22 -3.823 -52.428 6.963 1.00 64.14 H new ATOM 0 HB3 ASP A 22 -3.048 -53.995 6.850 1.00 64.14 H new ATOM 330 N GLU A 23 -1.053 -53.996 4.624 1.00 1.15 N ATOM 331 CA GLU A 23 -1.019 -54.668 3.331 1.00 50.12 C ATOM 332 C GLU A 23 -2.377 -55.279 2.999 1.00 35.15 C ATOM 333 O GLU A 23 -2.779 -55.332 1.838 1.00 53.20 O ATOM 334 CB GLU A 23 0.057 -55.756 3.324 1.00 1.43 C ATOM 335 CG GLU A 23 -0.252 -56.923 4.247 1.00 43.14 C ATOM 336 CD GLU A 23 0.994 -57.513 4.878 1.00 3.44 C ATOM 337 OE1 GLU A 23 0.860 -58.252 5.876 1.00 13.43 O ATOM 338 OE2 GLU A 23 2.103 -57.235 4.376 1.00 62.42 O ATOM 0 H GLU A 23 -0.414 -54.384 5.318 1.00 1.15 H new ATOM 0 HA GLU A 23 -0.779 -53.925 2.571 1.00 50.12 H new ATOM 0 HB2 GLU A 23 0.177 -56.130 2.307 1.00 1.43 H new ATOM 0 HB3 GLU A 23 1.010 -55.315 3.616 1.00 1.43 H new ATOM 0 HG2 GLU A 23 -0.930 -56.590 5.033 1.00 43.14 H new ATOM 0 HG3 GLU A 23 -0.772 -57.698 3.685 1.00 43.14 H new ATOM 345 N ASN A 24 -3.079 -55.740 4.030 1.00 74.34 N ATOM 346 CA ASN A 24 -4.392 -56.349 3.849 1.00 72.24 C ATOM 347 C ASN A 24 -5.434 -55.296 3.484 1.00 74.42 C ATOM 348 O ASN A 24 -6.425 -55.594 2.816 1.00 31.12 O ATOM 349 CB ASN A 24 -4.817 -57.084 5.122 1.00 43.51 C ATOM 350 CG ASN A 24 -5.749 -58.245 4.836 1.00 15.40 C ATOM 351 OD1 ASN A 24 -5.310 -59.330 4.456 1.00 45.43 O ATOM 352 ND2 ASN A 24 -7.046 -58.021 5.018 1.00 3.42 N ATOM 0 H ASN A 24 -2.761 -55.703 4.998 1.00 74.34 H new ATOM 0 HA ASN A 24 -4.323 -57.065 3.030 1.00 72.24 H new ATOM 0 HB2 ASN A 24 -3.931 -57.452 5.639 1.00 43.51 H new ATOM 0 HB3 ASN A 24 -5.310 -56.383 5.795 1.00 43.51 H new ATOM 0 HD21 ASN A 24 -7.722 -58.764 4.841 1.00 3.42 H new ATOM 0 HD22 ASN A 24 -7.366 -57.106 5.334 1.00 3.42 H new ATOM 359 N ASP A 25 -5.203 -54.065 3.926 1.00 34.20 N ATOM 360 CA ASP A 25 -6.121 -52.967 3.645 1.00 20.10 C ATOM 361 C ASP A 25 -5.883 -52.405 2.247 1.00 13.41 C ATOM 362 O ASP A 25 -4.798 -52.550 1.686 1.00 60.20 O ATOM 363 CB ASP A 25 -5.960 -51.860 4.688 1.00 62.10 C ATOM 364 CG ASP A 25 -6.597 -52.219 6.016 1.00 10.41 C ATOM 365 OD1 ASP A 25 -6.143 -51.692 7.054 1.00 71.03 O ATOM 366 OD2 ASP A 25 -7.550 -53.025 6.018 1.00 72.12 O ATOM 0 H ASP A 25 -4.388 -53.802 4.480 1.00 34.20 H new ATOM 0 HA ASP A 25 -7.139 -53.355 3.693 1.00 20.10 H new ATOM 0 HB2 ASP A 25 -4.899 -51.659 4.840 1.00 62.10 H new ATOM 0 HB3 ASP A 25 -6.408 -50.941 4.310 1.00 62.10 H new ATOM 371 N GLU A 26 -6.906 -51.763 1.691 1.00 13.11 N ATOM 372 CA GLU A 26 -6.808 -51.181 0.358 1.00 51.32 C ATOM 373 C GLU A 26 -6.058 -49.852 0.398 1.00 32.31 C ATOM 374 O GLU A 26 -6.034 -49.155 1.412 1.00 0.33 O ATOM 375 CB GLU A 26 -8.203 -50.974 -0.236 1.00 42.35 C ATOM 376 CG GLU A 26 -8.513 -51.903 -1.398 1.00 55.41 C ATOM 377 CD GLU A 26 -9.122 -51.174 -2.581 1.00 20.42 C ATOM 378 OE1 GLU A 26 -8.729 -51.475 -3.728 1.00 1.53 O ATOM 379 OE2 GLU A 26 -9.990 -50.305 -2.360 1.00 14.20 O ATOM 0 H GLU A 26 -7.811 -51.633 2.143 1.00 13.11 H new ATOM 0 HA GLU A 26 -6.251 -51.874 -0.273 1.00 51.32 H new ATOM 0 HB2 GLU A 26 -8.948 -51.123 0.546 1.00 42.35 H new ATOM 0 HB3 GLU A 26 -8.296 -49.941 -0.572 1.00 42.35 H new ATOM 0 HG2 GLU A 26 -7.596 -52.401 -1.715 1.00 55.41 H new ATOM 0 HG3 GLU A 26 -9.199 -52.681 -1.063 1.00 55.41 H new ATOM 386 N PRO A 27 -5.430 -49.493 -0.732 1.00 34.34 N ATOM 387 CA PRO A 27 -4.668 -48.247 -0.852 1.00 21.03 C ATOM 388 C PRO A 27 -5.566 -47.015 -0.843 1.00 51.24 C ATOM 389 O PRO A 27 -6.296 -46.761 -1.802 1.00 42.12 O ATOM 390 CB PRO A 27 -3.967 -48.389 -2.205 1.00 53.12 C ATOM 391 CG PRO A 27 -4.830 -49.322 -2.982 1.00 61.43 C ATOM 392 CD PRO A 27 -5.417 -50.276 -1.979 1.00 20.13 C ATOM 0 HA PRO A 27 -3.984 -48.105 -0.015 1.00 21.03 H new ATOM 0 HB2 PRO A 27 -3.874 -47.425 -2.706 1.00 53.12 H new ATOM 0 HB3 PRO A 27 -2.959 -48.786 -2.089 1.00 53.12 H new ATOM 0 HG2 PRO A 27 -5.614 -48.780 -3.510 1.00 61.43 H new ATOM 0 HG3 PRO A 27 -4.249 -49.855 -3.734 1.00 61.43 H new ATOM 0 HD2 PRO A 27 -6.420 -50.593 -2.265 1.00 20.13 H new ATOM 0 HD3 PRO A 27 -4.813 -51.178 -1.881 1.00 20.13 H new ATOM 400 N ILE A 28 -5.508 -46.253 0.244 1.00 45.04 N ATOM 401 CA ILE A 28 -6.315 -45.047 0.375 1.00 41.52 C ATOM 402 C ILE A 28 -5.645 -43.859 -0.309 1.00 25.55 C ATOM 403 O ILE A 28 -4.426 -43.700 -0.243 1.00 32.43 O ATOM 404 CB ILE A 28 -6.569 -44.697 1.853 1.00 31.10 C ATOM 405 CG1 ILE A 28 -7.463 -43.460 1.961 1.00 42.11 C ATOM 406 CG2 ILE A 28 -5.251 -44.470 2.578 1.00 42.23 C ATOM 407 CD1 ILE A 28 -8.834 -43.650 1.352 1.00 72.24 C ATOM 0 H ILE A 28 -4.910 -46.450 1.047 1.00 45.04 H new ATOM 0 HA ILE A 28 -7.269 -45.252 -0.111 1.00 41.52 H new ATOM 0 HB ILE A 28 -7.082 -45.535 2.326 1.00 31.10 H new ATOM 0 HG12 ILE A 28 -7.575 -43.193 3.012 1.00 42.11 H new ATOM 0 HG13 ILE A 28 -6.969 -42.621 1.470 1.00 42.11 H new ATOM 0 HG21 ILE A 28 -5.447 -44.224 3.621 1.00 42.23 H new ATOM 0 HG22 ILE A 28 -4.647 -45.376 2.527 1.00 42.23 H new ATOM 0 HG23 ILE A 28 -4.713 -43.648 2.106 1.00 42.23 H new ATOM 0 HD11 ILE A 28 -9.413 -42.733 1.465 1.00 72.24 H new ATOM 0 HD12 ILE A 28 -8.732 -43.886 0.293 1.00 72.24 H new ATOM 0 HD13 ILE A 28 -9.347 -44.468 1.859 1.00 72.24 H new ATOM 419 N GLU A 29 -6.450 -43.028 -0.963 1.00 24.13 N ATOM 420 CA GLU A 29 -5.933 -41.854 -1.657 1.00 75.43 C ATOM 421 C GLU A 29 -6.201 -40.585 -0.853 1.00 61.25 C ATOM 422 O GLU A 29 -7.299 -40.388 -0.331 1.00 64.53 O ATOM 423 CB GLU A 29 -6.567 -41.736 -3.045 1.00 14.42 C ATOM 424 CG GLU A 29 -8.054 -41.425 -3.010 1.00 14.00 C ATOM 425 CD GLU A 29 -8.677 -41.398 -4.392 1.00 73.23 C ATOM 426 OE1 GLU A 29 -8.498 -40.388 -5.104 1.00 3.53 O ATOM 427 OE2 GLU A 29 -9.344 -42.387 -4.762 1.00 51.14 O ATOM 0 H GLU A 29 -7.461 -43.145 -1.027 1.00 24.13 H new ATOM 0 HA GLU A 29 -4.855 -41.972 -1.766 1.00 75.43 H new ATOM 0 HB2 GLU A 29 -6.054 -40.954 -3.604 1.00 14.42 H new ATOM 0 HB3 GLU A 29 -6.412 -42.669 -3.587 1.00 14.42 H new ATOM 0 HG2 GLU A 29 -8.563 -42.172 -2.401 1.00 14.00 H new ATOM 0 HG3 GLU A 29 -8.208 -40.460 -2.527 1.00 14.00 H new ATOM 434 N ILE A 30 -5.190 -39.728 -0.759 1.00 20.25 N ATOM 435 CA ILE A 30 -5.316 -38.478 -0.019 1.00 63.23 C ATOM 436 C ILE A 30 -4.900 -37.288 -0.877 1.00 25.00 C ATOM 437 O ILE A 30 -4.025 -37.387 -1.738 1.00 72.21 O ATOM 438 CB ILE A 30 -4.464 -38.495 1.264 1.00 42.23 C ATOM 439 CG1 ILE A 30 -3.592 -39.751 1.307 1.00 63.23 C ATOM 440 CG2 ILE A 30 -5.357 -38.421 2.493 1.00 2.03 C ATOM 441 CD1 ILE A 30 -2.562 -39.734 2.415 1.00 60.44 C ATOM 0 H ILE A 30 -4.275 -39.876 -1.185 1.00 20.25 H new ATOM 0 HA ILE A 30 -6.366 -38.377 0.254 1.00 63.23 H new ATOM 0 HB ILE A 30 -3.811 -37.623 1.260 1.00 42.23 H new ATOM 0 HG12 ILE A 30 -4.233 -40.624 1.431 1.00 63.23 H new ATOM 0 HG13 ILE A 30 -3.082 -39.863 0.350 1.00 63.23 H new ATOM 0 HG21 ILE A 30 -4.741 -38.434 3.392 1.00 2.03 H new ATOM 0 HG22 ILE A 30 -5.939 -37.500 2.465 1.00 2.03 H new ATOM 0 HG23 ILE A 30 -6.033 -39.276 2.504 1.00 2.03 H new ATOM 0 HD11 ILE A 30 -1.980 -40.655 2.385 1.00 60.44 H new ATOM 0 HD12 ILE A 30 -1.897 -38.881 2.281 1.00 60.44 H new ATOM 0 HD13 ILE A 30 -3.065 -39.654 3.378 1.00 60.44 H new ATOM 453 N PRO A 31 -5.538 -36.133 -0.637 1.00 35.42 N ATOM 454 CA PRO A 31 -5.250 -34.900 -1.375 1.00 62.52 C ATOM 455 C PRO A 31 -3.879 -34.327 -1.032 1.00 53.33 C ATOM 456 O PRO A 31 -3.643 -33.890 0.094 1.00 41.41 O ATOM 457 CB PRO A 31 -6.358 -33.947 -0.920 1.00 64.05 C ATOM 458 CG PRO A 31 -6.762 -34.449 0.422 1.00 31.35 C ATOM 459 CD PRO A 31 -6.592 -35.943 0.375 1.00 44.43 C ATOM 0 HA PRO A 31 -5.228 -35.065 -2.452 1.00 62.52 H new ATOM 0 HB2 PRO A 31 -5.999 -32.919 -0.867 1.00 64.05 H new ATOM 0 HB3 PRO A 31 -7.198 -33.956 -1.615 1.00 64.05 H new ATOM 0 HG2 PRO A 31 -6.143 -34.010 1.205 1.00 31.35 H new ATOM 0 HG3 PRO A 31 -7.795 -34.181 0.644 1.00 31.35 H new ATOM 0 HD2 PRO A 31 -6.296 -36.345 1.344 1.00 44.43 H new ATOM 0 HD3 PRO A 31 -7.517 -36.444 0.091 1.00 44.43 H new ATOM 467 N SER A 32 -2.979 -34.331 -2.011 1.00 14.05 N ATOM 468 CA SER A 32 -1.631 -33.814 -1.811 1.00 3.32 C ATOM 469 C SER A 32 -1.536 -32.357 -2.256 1.00 20.53 C ATOM 470 O SER A 32 -2.534 -31.750 -2.641 1.00 41.51 O ATOM 471 CB SER A 32 -0.617 -34.661 -2.582 1.00 31.41 C ATOM 472 OG SER A 32 -0.345 -34.099 -3.854 1.00 72.40 O ATOM 0 H SER A 32 -3.160 -34.687 -2.950 1.00 14.05 H new ATOM 0 HA SER A 32 -1.403 -33.867 -0.746 1.00 3.32 H new ATOM 0 HB2 SER A 32 0.307 -34.738 -2.010 1.00 31.41 H new ATOM 0 HB3 SER A 32 -1.002 -35.674 -2.703 1.00 31.41 H new ATOM 0 HG SER A 32 -1.147 -34.153 -4.414 1.00 72.40 H new ATOM 478 N GLU A 33 -0.328 -31.805 -2.199 1.00 30.22 N ATOM 479 CA GLU A 33 -0.103 -30.420 -2.595 1.00 63.10 C ATOM 480 C GLU A 33 0.247 -30.328 -4.077 1.00 63.35 C ATOM 481 O GLU A 33 0.469 -31.343 -4.738 1.00 20.41 O ATOM 482 CB GLU A 33 1.018 -29.802 -1.756 1.00 33.10 C ATOM 483 CG GLU A 33 0.540 -28.711 -0.812 1.00 65.30 C ATOM 484 CD GLU A 33 1.102 -27.348 -1.165 1.00 11.40 C ATOM 485 OE1 GLU A 33 2.170 -26.989 -0.627 1.00 24.33 O ATOM 486 OE2 GLU A 33 0.473 -26.639 -1.979 1.00 23.05 O ATOM 0 H GLU A 33 0.509 -32.295 -1.883 1.00 30.22 H new ATOM 0 HA GLU A 33 -1.025 -29.865 -2.422 1.00 63.10 H new ATOM 0 HB2 GLU A 33 1.501 -30.588 -1.175 1.00 33.10 H new ATOM 0 HB3 GLU A 33 1.774 -29.388 -2.423 1.00 33.10 H new ATOM 0 HG2 GLU A 33 -0.549 -28.668 -0.834 1.00 65.30 H new ATOM 0 HG3 GLU A 33 0.828 -28.966 0.208 1.00 65.30 H new ATOM 493 N ASP A 34 0.294 -29.105 -4.593 1.00 64.14 N ATOM 494 CA ASP A 34 0.618 -28.879 -5.997 1.00 73.34 C ATOM 495 C ASP A 34 2.091 -29.169 -6.269 1.00 54.22 C ATOM 496 O ASP A 34 2.448 -29.673 -7.334 1.00 2.11 O ATOM 497 CB ASP A 34 0.286 -27.440 -6.394 1.00 5.30 C ATOM 498 CG ASP A 34 -1.145 -27.285 -6.868 1.00 12.40 C ATOM 499 OD1 ASP A 34 -1.365 -27.263 -8.097 1.00 65.54 O ATOM 500 OD2 ASP A 34 -2.046 -27.185 -6.010 1.00 34.35 O ATOM 0 H ASP A 34 0.112 -28.255 -4.060 1.00 64.14 H new ATOM 0 HA ASP A 34 0.016 -29.561 -6.597 1.00 73.34 H new ATOM 0 HB2 ASP A 34 0.456 -26.783 -5.541 1.00 5.30 H new ATOM 0 HB3 ASP A 34 0.964 -27.119 -7.185 1.00 5.30 H new ATOM 505 N ASP A 35 2.940 -28.846 -5.300 1.00 42.24 N ATOM 506 CA ASP A 35 4.375 -29.071 -5.435 1.00 33.11 C ATOM 507 C ASP A 35 4.682 -30.560 -5.557 1.00 72.44 C ATOM 508 O ASP A 35 5.742 -30.948 -6.046 1.00 41.35 O ATOM 509 CB ASP A 35 5.120 -28.481 -4.237 1.00 12.04 C ATOM 510 CG ASP A 35 5.955 -27.272 -4.612 1.00 33.41 C ATOM 511 OD1 ASP A 35 5.877 -26.252 -3.896 1.00 55.45 O ATOM 512 OD2 ASP A 35 6.687 -27.348 -5.620 1.00 52.35 O ATOM 0 H ASP A 35 2.660 -28.428 -4.413 1.00 42.24 H new ATOM 0 HA ASP A 35 4.712 -28.573 -6.344 1.00 33.11 H new ATOM 0 HB2 ASP A 35 4.400 -28.198 -3.469 1.00 12.04 H new ATOM 0 HB3 ASP A 35 5.766 -29.244 -3.803 1.00 12.04 H new ATOM 517 N GLY A 36 3.746 -31.391 -5.108 1.00 60.54 N ATOM 518 CA GLY A 36 3.936 -32.829 -5.176 1.00 1.44 C ATOM 519 C GLY A 36 3.965 -33.474 -3.805 1.00 31.45 C ATOM 520 O GLY A 36 3.571 -34.630 -3.645 1.00 63.53 O ATOM 0 H GLY A 36 2.860 -31.095 -4.699 1.00 60.54 H new ATOM 0 HA2 GLY A 36 3.133 -33.271 -5.766 1.00 1.44 H new ATOM 0 HA3 GLY A 36 4.869 -33.045 -5.696 1.00 1.44 H new ATOM 524 N THR A 37 4.434 -32.727 -2.810 1.00 32.32 N ATOM 525 CA THR A 37 4.515 -33.234 -1.446 1.00 24.51 C ATOM 526 C THR A 37 3.129 -33.377 -0.828 1.00 40.33 C ATOM 527 O THR A 37 2.116 -33.232 -1.512 1.00 52.43 O ATOM 528 CB THR A 37 5.370 -32.314 -0.554 1.00 41.14 C ATOM 529 OG1 THR A 37 4.700 -31.064 -0.357 1.00 4.22 O ATOM 530 CG2 THR A 37 6.735 -32.070 -1.180 1.00 23.32 C ATOM 0 H THR A 37 4.764 -31.768 -2.924 1.00 32.32 H new ATOM 0 HA THR A 37 4.987 -34.215 -1.502 1.00 24.51 H new ATOM 0 HB THR A 37 5.512 -32.806 0.408 1.00 41.14 H new ATOM 0 HG1 THR A 37 5.353 -30.334 -0.392 1.00 4.22 H new ATOM 0 HG21 THR A 37 7.321 -31.418 -0.532 1.00 23.32 H new ATOM 0 HG22 THR A 37 7.254 -33.021 -1.303 1.00 23.32 H new ATOM 0 HG23 THR A 37 6.609 -31.597 -2.154 1.00 23.32 H new ATOM 538 N VAL A 38 3.091 -33.661 0.470 1.00 53.13 N ATOM 539 CA VAL A 38 1.828 -33.821 1.180 1.00 13.13 C ATOM 540 C VAL A 38 1.870 -33.129 2.538 1.00 15.30 C ATOM 541 O VAL A 38 2.831 -33.276 3.293 1.00 25.21 O ATOM 542 CB VAL A 38 1.483 -35.308 1.385 1.00 24.20 C ATOM 543 CG1 VAL A 38 0.285 -35.457 2.311 1.00 45.45 C ATOM 544 CG2 VAL A 38 1.221 -35.983 0.047 1.00 13.21 C ATOM 0 H VAL A 38 3.920 -33.785 1.051 1.00 53.13 H new ATOM 0 HA VAL A 38 1.058 -33.359 0.563 1.00 13.13 H new ATOM 0 HB VAL A 38 2.336 -35.799 1.853 1.00 24.20 H new ATOM 0 HG11 VAL A 38 0.057 -36.515 2.443 1.00 45.45 H new ATOM 0 HG12 VAL A 38 0.516 -35.012 3.279 1.00 45.45 H new ATOM 0 HG13 VAL A 38 -0.577 -34.952 1.875 1.00 45.45 H new ATOM 0 HG21 VAL A 38 0.979 -37.033 0.210 1.00 13.21 H new ATOM 0 HG22 VAL A 38 0.386 -35.491 -0.451 1.00 13.21 H new ATOM 0 HG23 VAL A 38 2.111 -35.909 -0.578 1.00 13.21 H new ATOM 554 N LEU A 39 0.820 -32.373 2.843 1.00 23.31 N ATOM 555 CA LEU A 39 0.736 -31.657 4.111 1.00 32.55 C ATOM 556 C LEU A 39 0.566 -32.629 5.275 1.00 72.21 C ATOM 557 O LEU A 39 -0.225 -33.571 5.201 1.00 42.21 O ATOM 558 CB LEU A 39 -0.430 -30.668 4.084 1.00 11.43 C ATOM 559 CG LEU A 39 -0.101 -29.231 4.492 1.00 64.11 C ATOM 560 CD1 LEU A 39 0.430 -29.189 5.917 1.00 53.24 C ATOM 561 CD2 LEU A 39 0.906 -28.621 3.528 1.00 42.23 C ATOM 0 H LEU A 39 0.016 -32.240 2.230 1.00 23.31 H new ATOM 0 HA LEU A 39 1.667 -31.108 4.253 1.00 32.55 H new ATOM 0 HB2 LEU A 39 -0.844 -30.652 3.076 1.00 11.43 H new ATOM 0 HB3 LEU A 39 -1.213 -31.042 4.744 1.00 11.43 H new ATOM 0 HG LEU A 39 -1.018 -28.642 4.450 1.00 64.11 H new ATOM 0 HD11 LEU A 39 0.659 -28.159 6.190 1.00 53.24 H new ATOM 0 HD12 LEU A 39 -0.323 -29.586 6.598 1.00 53.24 H new ATOM 0 HD13 LEU A 39 1.335 -29.792 5.986 1.00 53.24 H new ATOM 0 HD21 LEU A 39 1.129 -27.599 3.833 1.00 42.23 H new ATOM 0 HD22 LEU A 39 1.823 -29.211 3.538 1.00 42.23 H new ATOM 0 HD23 LEU A 39 0.489 -28.616 2.521 1.00 42.23 H new ATOM 573 N LEU A 40 1.311 -32.394 6.349 1.00 12.42 N ATOM 574 CA LEU A 40 1.241 -33.247 7.531 1.00 42.35 C ATOM 575 C LEU A 40 -0.205 -33.458 7.965 1.00 14.45 C ATOM 576 O LEU A 40 -0.601 -34.567 8.325 1.00 4.52 O ATOM 577 CB LEU A 40 2.046 -32.631 8.677 1.00 53.14 C ATOM 578 CG LEU A 40 2.331 -33.549 9.865 1.00 24.34 C ATOM 579 CD1 LEU A 40 1.078 -33.742 10.705 1.00 52.53 C ATOM 580 CD2 LEU A 40 2.866 -34.891 9.386 1.00 33.13 C ATOM 0 H LEU A 40 1.971 -31.620 6.426 1.00 12.42 H new ATOM 0 HA LEU A 40 1.669 -34.216 7.275 1.00 42.35 H new ATOM 0 HB2 LEU A 40 2.998 -32.280 8.278 1.00 53.14 H new ATOM 0 HB3 LEU A 40 1.510 -31.755 9.041 1.00 53.14 H new ATOM 0 HG LEU A 40 3.091 -33.078 10.488 1.00 24.34 H new ATOM 0 HD11 LEU A 40 1.301 -34.399 11.546 1.00 52.53 H new ATOM 0 HD12 LEU A 40 0.738 -32.776 11.079 1.00 52.53 H new ATOM 0 HD13 LEU A 40 0.295 -34.190 10.093 1.00 52.53 H new ATOM 0 HD21 LEU A 40 3.063 -35.532 10.245 1.00 33.13 H new ATOM 0 HD22 LEU A 40 2.128 -35.367 8.740 1.00 33.13 H new ATOM 0 HD23 LEU A 40 3.790 -34.736 8.829 1.00 33.13 H new ATOM 592 N SER A 41 -0.991 -32.386 7.928 1.00 75.42 N ATOM 593 CA SER A 41 -2.394 -32.454 8.320 1.00 55.44 C ATOM 594 C SER A 41 -3.124 -33.545 7.543 1.00 63.54 C ATOM 595 O SER A 41 -4.005 -34.221 8.075 1.00 12.33 O ATOM 596 CB SER A 41 -3.076 -31.104 8.087 1.00 72.04 C ATOM 597 OG SER A 41 -3.851 -30.723 9.210 1.00 31.32 O ATOM 0 H SER A 41 -0.680 -31.461 7.631 1.00 75.42 H new ATOM 0 HA SER A 41 -2.437 -32.698 9.382 1.00 55.44 H new ATOM 0 HB2 SER A 41 -2.323 -30.342 7.886 1.00 72.04 H new ATOM 0 HB3 SER A 41 -3.713 -31.163 7.205 1.00 72.04 H new ATOM 0 HG SER A 41 -4.275 -29.857 9.036 1.00 31.32 H new ATOM 603 N THR A 42 -2.750 -33.714 6.278 1.00 43.40 N ATOM 604 CA THR A 42 -3.368 -34.722 5.426 1.00 45.42 C ATOM 605 C THR A 42 -2.956 -36.127 5.849 1.00 3.11 C ATOM 606 O THR A 42 -3.747 -37.067 5.771 1.00 12.33 O ATOM 607 CB THR A 42 -2.993 -34.513 3.946 1.00 3.14 C ATOM 608 OG1 THR A 42 -3.288 -33.169 3.551 1.00 10.41 O ATOM 609 CG2 THR A 42 -3.748 -35.487 3.054 1.00 3.32 C ATOM 0 H THR A 42 -2.022 -33.165 5.821 1.00 43.40 H new ATOM 0 HA THR A 42 -4.447 -34.613 5.539 1.00 45.42 H new ATOM 0 HB THR A 42 -1.924 -34.697 3.835 1.00 3.14 H new ATOM 0 HG1 THR A 42 -3.045 -33.044 2.610 1.00 10.41 H new ATOM 0 HG21 THR A 42 -3.467 -35.321 2.014 1.00 3.32 H new ATOM 0 HG22 THR A 42 -3.498 -36.509 3.338 1.00 3.32 H new ATOM 0 HG23 THR A 42 -4.820 -35.330 3.170 1.00 3.32 H new ATOM 617 N VAL A 43 -1.712 -36.264 6.298 1.00 32.24 N ATOM 618 CA VAL A 43 -1.196 -37.555 6.736 1.00 24.42 C ATOM 619 C VAL A 43 -1.906 -38.032 7.998 1.00 30.21 C ATOM 620 O VAL A 43 -2.214 -39.216 8.142 1.00 52.14 O ATOM 621 CB VAL A 43 0.319 -37.491 7.006 1.00 24.53 C ATOM 622 CG1 VAL A 43 0.745 -38.620 7.933 1.00 32.01 C ATOM 623 CG2 VAL A 43 1.096 -37.543 5.699 1.00 12.31 C ATOM 0 H VAL A 43 -1.043 -35.497 6.368 1.00 32.24 H new ATOM 0 HA VAL A 43 -1.385 -38.262 5.928 1.00 24.42 H new ATOM 0 HB VAL A 43 0.542 -36.544 7.498 1.00 24.53 H new ATOM 0 HG11 VAL A 43 1.818 -38.558 8.112 1.00 32.01 H new ATOM 0 HG12 VAL A 43 0.213 -38.533 8.881 1.00 32.01 H new ATOM 0 HG13 VAL A 43 0.509 -39.579 7.471 1.00 32.01 H new ATOM 0 HG21 VAL A 43 2.165 -37.497 5.909 1.00 12.31 H new ATOM 0 HG22 VAL A 43 0.869 -38.473 5.177 1.00 12.31 H new ATOM 0 HG23 VAL A 43 0.812 -36.697 5.073 1.00 12.31 H new ATOM 633 N THR A 44 -2.165 -37.102 8.912 1.00 25.34 N ATOM 634 CA THR A 44 -2.838 -37.427 10.163 1.00 13.13 C ATOM 635 C THR A 44 -4.313 -37.733 9.930 1.00 14.51 C ATOM 636 O THR A 44 -4.929 -38.481 10.688 1.00 32.02 O ATOM 637 CB THR A 44 -2.719 -36.277 11.181 1.00 43.53 C ATOM 638 OG1 THR A 44 -3.285 -35.080 10.636 1.00 43.54 O ATOM 639 CG2 THR A 44 -1.264 -36.032 11.553 1.00 40.05 C ATOM 0 H THR A 44 -1.919 -36.118 8.809 1.00 25.34 H new ATOM 0 HA THR A 44 -2.345 -38.312 10.566 1.00 13.13 H new ATOM 0 HB THR A 44 -3.265 -36.560 12.081 1.00 43.53 H new ATOM 0 HG1 THR A 44 -3.458 -35.206 9.680 1.00 43.54 H new ATOM 0 HG21 THR A 44 -1.205 -35.216 12.273 1.00 40.05 H new ATOM 0 HG22 THR A 44 -0.844 -36.936 11.994 1.00 40.05 H new ATOM 0 HG23 THR A 44 -0.699 -35.769 10.659 1.00 40.05 H new ATOM 647 N ALA A 45 -4.874 -37.149 8.876 1.00 14.11 N ATOM 648 CA ALA A 45 -6.277 -37.362 8.542 1.00 51.43 C ATOM 649 C ALA A 45 -6.622 -38.847 8.541 1.00 52.00 C ATOM 650 O ALA A 45 -7.622 -39.261 9.127 1.00 2.24 O ATOM 651 CB ALA A 45 -6.597 -36.743 7.189 1.00 1.20 C ATOM 0 H ALA A 45 -4.379 -36.525 8.239 1.00 14.11 H new ATOM 0 HA ALA A 45 -6.884 -36.875 9.305 1.00 51.43 H new ATOM 0 HB1 ALA A 45 -7.648 -36.910 6.952 1.00 1.20 H new ATOM 0 HB2 ALA A 45 -6.398 -35.672 7.223 1.00 1.20 H new ATOM 0 HB3 ALA A 45 -5.975 -37.204 6.422 1.00 1.20 H new ATOM 657 N GLN A 46 -5.789 -39.643 7.879 1.00 50.04 N ATOM 658 CA GLN A 46 -6.008 -41.082 7.801 1.00 32.41 C ATOM 659 C GLN A 46 -5.030 -41.831 8.701 1.00 75.11 C ATOM 660 O GLN A 46 -5.363 -42.875 9.264 1.00 41.45 O ATOM 661 CB GLN A 46 -5.862 -41.565 6.357 1.00 53.22 C ATOM 662 CG GLN A 46 -6.294 -40.535 5.325 1.00 30.30 C ATOM 663 CD GLN A 46 -6.135 -41.033 3.902 1.00 45.20 C ATOM 664 OE1 GLN A 46 -7.033 -40.881 3.074 1.00 15.44 O ATOM 665 NE2 GLN A 46 -4.986 -41.632 3.609 1.00 11.32 N ATOM 0 H GLN A 46 -4.956 -39.316 7.389 1.00 50.04 H new ATOM 0 HA GLN A 46 -7.022 -41.288 8.145 1.00 32.41 H new ATOM 0 HB2 GLN A 46 -4.821 -41.834 6.176 1.00 53.22 H new ATOM 0 HB3 GLN A 46 -6.453 -42.471 6.224 1.00 53.22 H new ATOM 0 HG2 GLN A 46 -7.336 -40.268 5.498 1.00 30.30 H new ATOM 0 HG3 GLN A 46 -5.706 -39.626 5.456 1.00 30.30 H new ATOM 0 HE21 GLN A 46 -4.268 -41.737 4.326 1.00 11.32 H new ATOM 0 HE22 GLN A 46 -4.822 -41.987 2.667 1.00 11.32 H new ATOM 674 N PHE A 47 -3.823 -41.292 8.832 1.00 0.11 N ATOM 675 CA PHE A 47 -2.796 -41.910 9.663 1.00 41.24 C ATOM 676 C PHE A 47 -2.411 -40.995 10.822 1.00 64.04 C ATOM 677 O PHE A 47 -1.365 -40.345 10.812 1.00 61.34 O ATOM 678 CB PHE A 47 -1.559 -42.236 8.823 1.00 72.41 C ATOM 679 CG PHE A 47 -1.882 -42.646 7.414 1.00 31.25 C ATOM 680 CD1 PHE A 47 -2.838 -43.617 7.163 1.00 15.32 C ATOM 681 CD2 PHE A 47 -1.229 -42.061 6.342 1.00 62.13 C ATOM 682 CE1 PHE A 47 -3.138 -43.996 5.868 1.00 13.13 C ATOM 683 CE2 PHE A 47 -1.525 -42.436 5.045 1.00 43.12 C ATOM 684 CZ PHE A 47 -2.480 -43.405 4.808 1.00 64.33 C ATOM 0 H PHE A 47 -3.532 -40.429 8.374 1.00 0.11 H new ATOM 0 HA PHE A 47 -3.203 -42.835 10.073 1.00 41.24 H new ATOM 0 HB2 PHE A 47 -0.906 -41.364 8.798 1.00 72.41 H new ATOM 0 HB3 PHE A 47 -1.002 -43.038 9.307 1.00 72.41 H new ATOM 0 HD1 PHE A 47 -3.355 -44.083 7.989 1.00 15.32 H new ATOM 0 HD2 PHE A 47 -0.480 -41.304 6.521 1.00 62.13 H new ATOM 0 HE1 PHE A 47 -3.886 -44.753 5.686 1.00 13.13 H new ATOM 0 HE2 PHE A 47 -1.010 -41.971 4.217 1.00 43.12 H new ATOM 0 HZ PHE A 47 -2.712 -43.700 3.795 1.00 64.33 H new ATOM 694 N PRO A 48 -3.276 -40.942 11.845 1.00 5.33 N ATOM 695 CA PRO A 48 -3.048 -40.110 13.031 1.00 33.21 C ATOM 696 C PRO A 48 -1.906 -40.633 13.895 1.00 31.15 C ATOM 697 O PRO A 48 -1.864 -41.814 14.237 1.00 24.12 O ATOM 698 CB PRO A 48 -4.376 -40.201 13.787 1.00 10.35 C ATOM 699 CG PRO A 48 -4.973 -41.494 13.352 1.00 62.32 C ATOM 700 CD PRO A 48 -4.542 -41.689 11.924 1.00 23.44 C ATOM 0 HA PRO A 48 -2.761 -39.092 12.767 1.00 33.21 H new ATOM 0 HB2 PRO A 48 -4.219 -40.180 14.866 1.00 10.35 H new ATOM 0 HB3 PRO A 48 -5.028 -39.362 13.543 1.00 10.35 H new ATOM 0 HG2 PRO A 48 -4.626 -42.315 13.980 1.00 62.32 H new ATOM 0 HG3 PRO A 48 -6.060 -41.469 13.432 1.00 62.32 H new ATOM 0 HD2 PRO A 48 -4.402 -42.744 11.687 1.00 23.44 H new ATOM 0 HD3 PRO A 48 -5.282 -41.301 11.224 1.00 23.44 H new ATOM 708 N GLY A 49 -0.981 -39.745 14.247 1.00 40.25 N ATOM 709 CA GLY A 49 0.149 -40.136 15.069 1.00 61.24 C ATOM 710 C GLY A 49 1.353 -40.544 14.243 1.00 70.30 C ATOM 711 O GLY A 49 2.493 -40.414 14.688 1.00 14.25 O ATOM 0 H GLY A 49 -0.994 -38.761 13.977 1.00 40.25 H new ATOM 0 HA2 GLY A 49 0.424 -39.307 15.721 1.00 61.24 H new ATOM 0 HA3 GLY A 49 -0.144 -40.965 15.713 1.00 61.24 H new ATOM 715 N ALA A 50 1.100 -41.042 13.037 1.00 42.53 N ATOM 716 CA ALA A 50 2.172 -41.470 12.147 1.00 43.21 C ATOM 717 C ALA A 50 3.213 -40.369 11.972 1.00 62.20 C ATOM 718 O ALA A 50 2.972 -39.377 11.283 1.00 34.21 O ATOM 719 CB ALA A 50 1.605 -41.882 10.797 1.00 52.34 C ATOM 0 H ALA A 50 0.162 -41.159 12.654 1.00 42.53 H new ATOM 0 HA ALA A 50 2.664 -42.331 12.600 1.00 43.21 H new ATOM 0 HB1 ALA A 50 2.417 -42.199 10.143 1.00 52.34 H new ATOM 0 HB2 ALA A 50 0.905 -42.707 10.933 1.00 52.34 H new ATOM 0 HB3 ALA A 50 1.086 -41.036 10.347 1.00 52.34 H new ATOM 725 N CYS A 51 4.370 -40.550 12.600 1.00 72.35 N ATOM 726 CA CYS A 51 5.448 -39.571 12.514 1.00 35.01 C ATOM 727 C CYS A 51 6.177 -39.680 11.179 1.00 32.10 C ATOM 728 O CYS A 51 6.629 -38.680 10.624 1.00 65.03 O ATOM 729 CB CYS A 51 6.435 -39.767 13.666 1.00 53.52 C ATOM 730 SG CYS A 51 6.355 -38.479 14.933 1.00 32.31 S ATOM 0 H CYS A 51 4.585 -41.365 13.174 1.00 72.35 H new ATOM 0 HA CYS A 51 5.009 -38.576 12.586 1.00 35.01 H new ATOM 0 HB2 CYS A 51 6.245 -40.733 14.133 1.00 53.52 H new ATOM 0 HB3 CYS A 51 7.447 -39.802 13.262 1.00 53.52 H new ATOM 0 HG CYS A 51 7.224 -38.733 15.865 1.00 32.31 H new ATOM 736 N GLY A 52 6.288 -40.903 10.669 1.00 22.25 N ATOM 737 CA GLY A 52 6.965 -41.121 9.404 1.00 2.05 C ATOM 738 C GLY A 52 6.386 -42.289 8.630 1.00 2.45 C ATOM 739 O GLY A 52 5.900 -43.255 9.221 1.00 43.55 O ATOM 0 H GLY A 52 5.921 -41.747 11.109 1.00 22.25 H new ATOM 0 HA2 GLY A 52 6.896 -40.218 8.798 1.00 2.05 H new ATOM 0 HA3 GLY A 52 8.024 -41.301 9.589 1.00 2.05 H new ATOM 743 N LEU A 53 6.436 -42.201 7.306 1.00 53.11 N ATOM 744 CA LEU A 53 5.910 -43.258 6.449 1.00 63.20 C ATOM 745 C LEU A 53 7.030 -43.919 5.650 1.00 14.45 C ATOM 746 O LEU A 53 7.962 -43.252 5.202 1.00 43.12 O ATOM 747 CB LEU A 53 4.854 -42.693 5.497 1.00 5.03 C ATOM 748 CG LEU A 53 3.828 -41.745 6.120 1.00 64.43 C ATOM 749 CD1 LEU A 53 3.428 -42.227 7.506 1.00 65.35 C ATOM 750 CD2 LEU A 53 4.381 -40.329 6.184 1.00 11.04 C ATOM 0 H LEU A 53 6.835 -41.409 6.802 1.00 53.11 H new ATOM 0 HA LEU A 53 5.449 -44.012 7.086 1.00 63.20 H new ATOM 0 HB2 LEU A 53 5.365 -42.165 4.692 1.00 5.03 H new ATOM 0 HB3 LEU A 53 4.319 -43.527 5.043 1.00 5.03 H new ATOM 0 HG LEU A 53 2.938 -41.738 5.490 1.00 64.43 H new ATOM 0 HD11 LEU A 53 2.698 -41.540 7.933 1.00 65.35 H new ATOM 0 HD12 LEU A 53 2.990 -43.223 7.433 1.00 65.35 H new ATOM 0 HD13 LEU A 53 4.309 -42.264 8.147 1.00 65.35 H new ATOM 0 HD21 LEU A 53 3.638 -39.668 6.630 1.00 11.04 H new ATOM 0 HD22 LEU A 53 5.286 -40.319 6.791 1.00 11.04 H new ATOM 0 HD23 LEU A 53 4.616 -39.984 5.177 1.00 11.04 H new ATOM 762 N ARG A 54 6.929 -45.232 5.475 1.00 20.24 N ATOM 763 CA ARG A 54 7.932 -45.983 4.730 1.00 43.30 C ATOM 764 C ARG A 54 7.399 -46.392 3.360 1.00 14.13 C ATOM 765 O ARG A 54 6.195 -46.328 3.107 1.00 4.12 O ATOM 766 CB ARG A 54 8.359 -47.225 5.515 1.00 55.40 C ATOM 767 CG ARG A 54 9.857 -47.479 5.485 1.00 33.44 C ATOM 768 CD ARG A 54 10.519 -47.057 6.787 1.00 3.03 C ATOM 769 NE ARG A 54 10.951 -45.662 6.754 1.00 21.23 N ATOM 770 CZ ARG A 54 11.775 -45.127 7.648 1.00 45.22 C ATOM 771 NH1 ARG A 54 12.255 -45.866 8.639 1.00 51.32 N ATOM 772 NH2 ARG A 54 12.122 -43.850 7.551 1.00 43.33 N ATOM 0 H ARG A 54 6.163 -45.798 5.839 1.00 20.24 H new ATOM 0 HA ARG A 54 8.799 -45.338 4.586 1.00 43.30 H new ATOM 0 HB2 ARG A 54 8.038 -47.118 6.551 1.00 55.40 H new ATOM 0 HB3 ARG A 54 7.843 -48.096 5.110 1.00 55.40 H new ATOM 0 HG2 ARG A 54 10.044 -48.538 5.307 1.00 33.44 H new ATOM 0 HG3 ARG A 54 10.303 -46.932 4.654 1.00 33.44 H new ATOM 0 HD2 ARG A 54 9.821 -47.201 7.612 1.00 3.03 H new ATOM 0 HD3 ARG A 54 11.379 -47.698 6.981 1.00 3.03 H new ATOM 0 HE ARG A 54 10.601 -45.066 6.004 1.00 21.23 H new ATOM 0 HH11 ARG A 54 11.992 -46.848 8.716 1.00 51.32 H new ATOM 0 HH12 ARG A 54 12.888 -45.452 9.324 1.00 51.32 H new ATOM 0 HH21 ARG A 54 11.756 -43.278 6.790 1.00 43.33 H new ATOM 0 HH22 ARG A 54 12.755 -43.440 8.238 1.00 43.33 H new ATOM 786 N TYR A 55 8.301 -46.811 2.481 1.00 63.43 N ATOM 787 CA TYR A 55 7.922 -47.228 1.136 1.00 60.10 C ATOM 788 C TYR A 55 7.937 -48.749 1.012 1.00 11.43 C ATOM 789 O TYR A 55 8.926 -49.400 1.347 1.00 23.20 O ATOM 790 CB TYR A 55 8.867 -46.612 0.103 1.00 70.01 C ATOM 791 CG TYR A 55 8.186 -45.648 -0.842 1.00 12.44 C ATOM 792 CD1 TYR A 55 7.172 -46.075 -1.690 1.00 34.12 C ATOM 793 CD2 TYR A 55 8.557 -44.310 -0.887 1.00 11.53 C ATOM 794 CE1 TYR A 55 6.547 -45.198 -2.555 1.00 13.20 C ATOM 795 CE2 TYR A 55 7.937 -43.425 -1.748 1.00 14.14 C ATOM 796 CZ TYR A 55 6.932 -43.874 -2.580 1.00 4.22 C ATOM 797 OH TYR A 55 6.313 -42.996 -3.440 1.00 21.02 O ATOM 0 H TYR A 55 9.301 -46.871 2.675 1.00 63.43 H new ATOM 0 HA TYR A 55 6.908 -46.876 0.947 1.00 60.10 H new ATOM 0 HB2 TYR A 55 9.671 -46.091 0.623 1.00 70.01 H new ATOM 0 HB3 TYR A 55 9.328 -47.411 -0.477 1.00 70.01 H new ATOM 0 HD1 TYR A 55 6.867 -47.111 -1.673 1.00 34.12 H new ATOM 0 HD2 TYR A 55 9.344 -43.955 -0.238 1.00 11.53 H new ATOM 0 HE1 TYR A 55 5.761 -45.547 -3.208 1.00 13.20 H new ATOM 0 HE2 TYR A 55 8.237 -42.388 -1.770 1.00 14.14 H new ATOM 0 HH TYR A 55 5.458 -43.374 -3.734 1.00 21.02 H new ATOM 807 N ARG A 56 6.832 -49.307 0.528 1.00 22.14 N ATOM 808 CA ARG A 56 6.717 -50.751 0.360 1.00 15.33 C ATOM 809 C ARG A 56 6.267 -51.099 -1.056 1.00 15.15 C ATOM 810 O ARG A 56 5.081 -51.026 -1.376 1.00 20.20 O ATOM 811 CB ARG A 56 5.729 -51.326 1.377 1.00 71.41 C ATOM 812 CG ARG A 56 5.196 -52.698 0.998 1.00 35.43 C ATOM 813 CD ARG A 56 6.325 -53.674 0.707 1.00 71.20 C ATOM 814 NE ARG A 56 5.830 -54.942 0.176 1.00 11.45 N ATOM 815 CZ ARG A 56 6.512 -56.080 0.237 1.00 51.03 C ATOM 816 NH1 ARG A 56 7.711 -56.109 0.802 1.00 71.22 N ATOM 817 NH2 ARG A 56 5.994 -57.192 -0.268 1.00 63.45 N ATOM 0 H ARG A 56 6.004 -48.782 0.246 1.00 22.14 H new ATOM 0 HA ARG A 56 7.700 -51.192 0.529 1.00 15.33 H new ATOM 0 HB2 ARG A 56 6.218 -51.391 2.349 1.00 71.41 H new ATOM 0 HB3 ARG A 56 4.891 -50.637 1.487 1.00 71.41 H new ATOM 0 HG2 ARG A 56 4.578 -53.086 1.808 1.00 35.43 H new ATOM 0 HG3 ARG A 56 4.554 -52.611 0.121 1.00 35.43 H new ATOM 0 HD2 ARG A 56 7.016 -53.227 -0.008 1.00 71.20 H new ATOM 0 HD3 ARG A 56 6.889 -53.859 1.621 1.00 71.20 H new ATOM 0 HE ARG A 56 4.911 -54.954 -0.266 1.00 11.45 H new ATOM 0 HH11 ARG A 56 8.112 -55.256 1.191 1.00 71.22 H new ATOM 0 HH12 ARG A 56 8.232 -56.985 0.847 1.00 71.22 H new ATOM 0 HH21 ARG A 56 5.072 -57.173 -0.703 1.00 63.45 H new ATOM 0 HH22 ARG A 56 6.518 -58.066 -0.221 1.00 63.45 H new ATOM 831 N ASN A 57 7.222 -51.477 -1.899 1.00 1.44 N ATOM 832 CA ASN A 57 6.924 -51.835 -3.281 1.00 3.15 C ATOM 833 C ASN A 57 7.219 -53.310 -3.536 1.00 1.13 C ATOM 834 O ASN A 57 8.246 -53.845 -3.117 1.00 12.11 O ATOM 835 CB ASN A 57 7.739 -50.967 -4.241 1.00 42.23 C ATOM 836 CG ASN A 57 7.080 -49.628 -4.511 1.00 43.21 C ATOM 837 OD1 ASN A 57 7.195 -48.695 -3.715 1.00 63.45 O ATOM 838 ND2 ASN A 57 6.385 -49.527 -5.638 1.00 32.12 N ATOM 0 H ASN A 57 8.209 -51.543 -1.650 1.00 1.44 H new ATOM 0 HA ASN A 57 5.862 -51.660 -3.455 1.00 3.15 H new ATOM 0 HB2 ASN A 57 8.732 -50.802 -3.823 1.00 42.23 H new ATOM 0 HB3 ASN A 57 7.873 -51.499 -5.183 1.00 42.23 H new ATOM 0 HD21 ASN A 57 5.920 -48.650 -5.873 1.00 32.12 H new ATOM 0 HD22 ASN A 57 6.317 -50.326 -6.268 1.00 32.12 H new ATOM 962 N VAL A 66 9.390 -42.557 2.171 1.00 41.44 N ATOM 963 CA VAL A 66 8.775 -41.240 2.055 1.00 4.41 C ATOM 964 C VAL A 66 9.513 -40.212 2.906 1.00 64.03 C ATOM 965 O VAL A 66 9.496 -40.281 4.135 1.00 54.33 O ATOM 966 CB VAL A 66 7.295 -41.272 2.479 1.00 72.24 C ATOM 967 CG1 VAL A 66 6.692 -39.877 2.420 1.00 74.11 C ATOM 968 CG2 VAL A 66 6.512 -42.238 1.602 1.00 34.03 C ATOM 0 HA VAL A 66 8.839 -40.953 1.005 1.00 4.41 H new ATOM 0 HB VAL A 66 7.237 -41.623 3.509 1.00 72.24 H new ATOM 0 HG11 VAL A 66 5.646 -39.920 2.723 1.00 74.11 H new ATOM 0 HG12 VAL A 66 7.238 -39.216 3.093 1.00 74.11 H new ATOM 0 HG13 VAL A 66 6.759 -39.494 1.402 1.00 74.11 H new ATOM 0 HG21 VAL A 66 5.468 -42.249 1.915 1.00 34.03 H new ATOM 0 HG22 VAL A 66 6.576 -41.919 0.562 1.00 34.03 H new ATOM 0 HG23 VAL A 66 6.931 -43.240 1.700 1.00 34.03 H new ATOM 978 N ARG A 67 10.162 -39.259 2.243 1.00 34.53 N ATOM 979 CA ARG A 67 10.907 -38.217 2.939 1.00 70.24 C ATOM 980 C ARG A 67 9.964 -37.288 3.697 1.00 34.45 C ATOM 981 O ARG A 67 8.882 -36.954 3.213 1.00 53.20 O ATOM 982 CB ARG A 67 11.744 -37.410 1.945 1.00 64.11 C ATOM 983 CG ARG A 67 12.451 -36.218 2.570 1.00 34.33 C ATOM 984 CD ARG A 67 13.507 -36.659 3.571 1.00 20.23 C ATOM 985 NE ARG A 67 13.534 -35.801 4.753 1.00 50.25 N ATOM 986 CZ ARG A 67 14.551 -35.756 5.606 1.00 62.43 C ATOM 987 NH1 ARG A 67 15.619 -36.517 5.409 1.00 21.23 N ATOM 988 NH2 ARG A 67 14.502 -34.949 6.658 1.00 74.23 N ATOM 0 H ARG A 67 10.187 -39.188 1.226 1.00 34.53 H new ATOM 0 HA ARG A 67 11.571 -38.698 3.658 1.00 70.24 H new ATOM 0 HB2 ARG A 67 12.487 -38.066 1.492 1.00 64.11 H new ATOM 0 HB3 ARG A 67 11.098 -37.058 1.141 1.00 64.11 H new ATOM 0 HG2 ARG A 67 12.917 -35.619 1.788 1.00 34.33 H new ATOM 0 HG3 ARG A 67 11.720 -35.580 3.067 1.00 34.33 H new ATOM 0 HD2 ARG A 67 13.312 -37.688 3.874 1.00 20.23 H new ATOM 0 HD3 ARG A 67 14.486 -36.648 3.093 1.00 20.23 H new ATOM 0 HE ARG A 67 12.727 -35.203 4.933 1.00 50.25 H new ATOM 0 HH11 ARG A 67 15.660 -37.138 4.601 1.00 21.23 H new ATOM 0 HH12 ARG A 67 16.399 -36.481 6.065 1.00 21.23 H new ATOM 0 HH21 ARG A 67 13.682 -34.362 6.813 1.00 74.23 H new ATOM 0 HH22 ARG A 67 15.284 -34.916 7.312 1.00 74.23 H new ATOM 1002 N LEU A 68 10.380 -36.876 4.889 1.00 4.34 N ATOM 1003 CA LEU A 68 9.573 -35.986 5.716 1.00 12.33 C ATOM 1004 C LEU A 68 10.377 -34.763 6.147 1.00 61.15 C ATOM 1005 O LEU A 68 11.411 -34.887 6.803 1.00 42.30 O ATOM 1006 CB LEU A 68 9.057 -36.731 6.949 1.00 41.42 C ATOM 1007 CG LEU A 68 8.299 -35.887 7.974 1.00 34.12 C ATOM 1008 CD1 LEU A 68 9.268 -35.207 8.928 1.00 44.21 C ATOM 1009 CD2 LEU A 68 7.424 -34.857 7.275 1.00 10.30 C ATOM 0 H LEU A 68 11.272 -37.144 5.305 1.00 4.34 H new ATOM 0 HA LEU A 68 8.724 -35.649 5.121 1.00 12.33 H new ATOM 0 HB2 LEU A 68 8.402 -37.536 6.615 1.00 41.42 H new ATOM 0 HB3 LEU A 68 9.906 -37.198 7.449 1.00 41.42 H new ATOM 0 HG LEU A 68 7.655 -36.548 8.554 1.00 34.12 H new ATOM 0 HD11 LEU A 68 8.710 -34.611 9.650 1.00 44.21 H new ATOM 0 HD12 LEU A 68 9.851 -35.963 9.455 1.00 44.21 H new ATOM 0 HD13 LEU A 68 9.939 -34.559 8.364 1.00 44.21 H new ATOM 0 HD21 LEU A 68 6.892 -34.266 8.020 1.00 10.30 H new ATOM 0 HD22 LEU A 68 8.048 -34.201 6.669 1.00 10.30 H new ATOM 0 HD23 LEU A 68 6.704 -35.366 6.634 1.00 10.30 H new ATOM 1021 N VAL A 69 9.894 -33.582 5.774 1.00 70.11 N ATOM 1022 CA VAL A 69 10.566 -32.336 6.124 1.00 72.42 C ATOM 1023 C VAL A 69 9.563 -31.276 6.563 1.00 12.33 C ATOM 1024 O VAL A 69 8.672 -30.897 5.803 1.00 24.21 O ATOM 1025 CB VAL A 69 11.388 -31.791 4.941 1.00 2.23 C ATOM 1026 CG1 VAL A 69 10.540 -31.738 3.680 1.00 13.50 C ATOM 1027 CG2 VAL A 69 11.951 -30.417 5.273 1.00 24.23 C ATOM 0 H VAL A 69 9.040 -33.462 5.230 1.00 70.11 H new ATOM 0 HA VAL A 69 11.239 -32.560 6.952 1.00 72.42 H new ATOM 0 HB VAL A 69 12.223 -32.467 4.759 1.00 2.23 H new ATOM 0 HG11 VAL A 69 11.138 -31.350 2.855 1.00 13.50 H new ATOM 0 HG12 VAL A 69 10.190 -32.741 3.434 1.00 13.50 H new ATOM 0 HG13 VAL A 69 9.683 -31.085 3.845 1.00 13.50 H new ATOM 0 HG21 VAL A 69 12.529 -30.046 4.427 1.00 24.23 H new ATOM 0 HG22 VAL A 69 11.132 -29.729 5.482 1.00 24.23 H new ATOM 0 HG23 VAL A 69 12.596 -30.490 6.149 1.00 24.23 H new ATOM 1037 N GLU A 70 9.714 -30.800 7.795 1.00 4.04 N ATOM 1038 CA GLU A 70 8.821 -29.782 8.336 1.00 73.40 C ATOM 1039 C GLU A 70 7.384 -30.293 8.388 1.00 14.15 C ATOM 1040 O GLU A 70 6.434 -29.514 8.323 1.00 12.34 O ATOM 1041 CB GLU A 70 8.891 -28.509 7.490 1.00 33.23 C ATOM 1042 CG GLU A 70 10.309 -28.047 7.202 1.00 62.43 C ATOM 1043 CD GLU A 70 10.561 -26.621 7.650 1.00 52.33 C ATOM 1044 OE1 GLU A 70 10.857 -25.771 6.784 1.00 65.24 O ATOM 1045 OE2 GLU A 70 10.461 -26.354 8.865 1.00 5.24 O ATOM 0 H GLU A 70 10.446 -31.103 8.437 1.00 4.04 H new ATOM 0 HA GLU A 70 9.145 -29.553 9.351 1.00 73.40 H new ATOM 0 HB2 GLU A 70 8.375 -28.682 6.545 1.00 33.23 H new ATOM 0 HB3 GLU A 70 8.355 -27.711 8.004 1.00 33.23 H new ATOM 0 HG2 GLU A 70 11.012 -28.711 7.704 1.00 62.43 H new ATOM 0 HG3 GLU A 70 10.503 -28.127 6.132 1.00 62.43 H new ATOM 1052 N GLY A 71 7.233 -31.609 8.506 1.00 11.33 N ATOM 1053 CA GLY A 71 5.910 -32.202 8.565 1.00 54.42 C ATOM 1054 C GLY A 71 5.370 -32.552 7.192 1.00 21.13 C ATOM 1055 O GLY A 71 4.546 -33.456 7.055 1.00 73.44 O ATOM 0 H GLY A 71 8.004 -32.275 8.562 1.00 11.33 H new ATOM 0 HA2 GLY A 71 5.946 -33.102 9.178 1.00 54.42 H new ATOM 0 HA3 GLY A 71 5.226 -31.509 9.055 1.00 54.42 H new ATOM 1059 N ILE A 72 5.834 -31.834 6.175 1.00 62.40 N ATOM 1060 CA ILE A 72 5.392 -32.074 4.807 1.00 62.51 C ATOM 1061 C ILE A 72 6.095 -33.288 4.207 1.00 1.40 C ATOM 1062 O ILE A 72 7.308 -33.272 3.991 1.00 74.34 O ATOM 1063 CB ILE A 72 5.650 -30.850 3.909 1.00 72.00 C ATOM 1064 CG1 ILE A 72 4.905 -29.628 4.450 1.00 54.02 C ATOM 1065 CG2 ILE A 72 5.227 -31.144 2.478 1.00 73.54 C ATOM 1066 CD1 ILE A 72 5.816 -28.479 4.819 1.00 5.12 C ATOM 0 H ILE A 72 6.516 -31.082 6.272 1.00 62.40 H new ATOM 0 HA ILE A 72 4.319 -32.263 4.851 1.00 62.51 H new ATOM 0 HB ILE A 72 6.718 -30.633 3.914 1.00 72.00 H new ATOM 0 HG12 ILE A 72 4.190 -29.288 3.701 1.00 54.02 H new ATOM 0 HG13 ILE A 72 4.331 -29.922 5.329 1.00 54.02 H new ATOM 0 HG21 ILE A 72 5.416 -30.269 1.856 1.00 73.54 H new ATOM 0 HG22 ILE A 72 5.798 -31.991 2.096 1.00 73.54 H new ATOM 0 HG23 ILE A 72 4.164 -31.383 2.455 1.00 73.54 H new ATOM 0 HD11 ILE A 72 5.219 -27.648 5.195 1.00 5.12 H new ATOM 0 HD12 ILE A 72 6.515 -28.802 5.591 1.00 5.12 H new ATOM 0 HD13 ILE A 72 6.372 -28.158 3.938 1.00 5.12 H new ATOM 1078 N LEU A 73 5.326 -34.337 3.939 1.00 41.04 N ATOM 1079 CA LEU A 73 5.874 -35.559 3.361 1.00 22.41 C ATOM 1080 C LEU A 73 6.237 -35.353 1.894 1.00 24.21 C ATOM 1081 O LEU A 73 5.363 -35.161 1.048 1.00 3.22 O ATOM 1082 CB LEU A 73 4.869 -36.705 3.493 1.00 12.33 C ATOM 1083 CG LEU A 73 4.715 -37.304 4.891 1.00 33.54 C ATOM 1084 CD1 LEU A 73 6.058 -37.786 5.417 1.00 43.51 C ATOM 1085 CD2 LEU A 73 4.101 -36.288 5.843 1.00 34.20 C ATOM 0 H LEU A 73 4.321 -34.366 4.113 1.00 41.04 H new ATOM 0 HA LEU A 73 6.781 -35.815 3.908 1.00 22.41 H new ATOM 0 HB2 LEU A 73 3.894 -36.346 3.164 1.00 12.33 H new ATOM 0 HB3 LEU A 73 5.164 -37.501 2.809 1.00 12.33 H new ATOM 0 HG LEU A 73 4.045 -38.161 4.825 1.00 33.54 H new ATOM 0 HD11 LEU A 73 5.928 -38.209 6.413 1.00 43.51 H new ATOM 0 HD12 LEU A 73 6.458 -38.548 4.748 1.00 43.51 H new ATOM 0 HD13 LEU A 73 6.752 -36.947 5.467 1.00 43.51 H new ATOM 0 HD21 LEU A 73 3.999 -36.732 6.833 1.00 34.20 H new ATOM 0 HD22 LEU A 73 4.745 -35.411 5.904 1.00 34.20 H new ATOM 0 HD23 LEU A 73 3.118 -35.992 5.475 1.00 34.20 H new ATOM 1097 N HIS A 74 7.533 -35.397 1.599 1.00 53.24 N ATOM 1098 CA HIS A 74 8.012 -35.218 0.233 1.00 52.54 C ATOM 1099 C HIS A 74 7.960 -36.533 -0.538 1.00 60.22 C ATOM 1100 O HIS A 74 8.130 -37.608 0.037 1.00 51.30 O ATOM 1101 CB HIS A 74 9.440 -34.672 0.238 1.00 21.01 C ATOM 1102 CG HIS A 74 9.632 -33.486 -0.656 1.00 73.14 C ATOM 1103 ND1 HIS A 74 9.363 -33.512 -2.009 1.00 22.33 N ATOM 1104 CD2 HIS A 74 10.067 -32.233 -0.385 1.00 34.42 C ATOM 1105 CE1 HIS A 74 9.626 -32.328 -2.531 1.00 3.55 C ATOM 1106 NE2 HIS A 74 10.054 -31.533 -1.566 1.00 23.10 N ATOM 0 H HIS A 74 8.269 -35.555 2.287 1.00 53.24 H new ATOM 0 HA HIS A 74 7.359 -34.500 -0.263 1.00 52.54 H new ATOM 0 HB2 HIS A 74 9.711 -34.396 1.257 1.00 21.01 H new ATOM 0 HB3 HIS A 74 10.124 -35.463 -0.070 1.00 21.01 H new ATOM 0 HD2 HIS A 74 10.368 -31.854 0.581 1.00 34.42 H new ATOM 0 HE1 HIS A 74 9.511 -32.056 -3.570 1.00 3.55 H new ATOM 0 HE2 HIS A 74 10.330 -30.558 -1.680 1.00 23.10 H new ATOM 1114 N ALA A 75 7.724 -36.440 -1.843 1.00 34.23 N ATOM 1115 CA ALA A 75 7.651 -37.623 -2.692 1.00 52.50 C ATOM 1116 C ALA A 75 8.979 -37.875 -3.396 1.00 64.24 C ATOM 1117 O ALA A 75 9.797 -36.972 -3.573 1.00 65.32 O ATOM 1118 CB ALA A 75 6.531 -37.472 -3.711 1.00 61.12 C ATOM 0 H ALA A 75 7.580 -35.558 -2.335 1.00 34.23 H new ATOM 0 HA ALA A 75 7.437 -38.483 -2.058 1.00 52.50 H new ATOM 0 HB1 ALA A 75 6.488 -38.362 -4.338 1.00 61.12 H new ATOM 0 HB2 ALA A 75 5.581 -37.347 -3.192 1.00 61.12 H new ATOM 0 HB3 ALA A 75 6.721 -36.598 -4.334 1.00 61.12 H new ATOM 1124 N PRO A 76 9.202 -39.132 -3.808 1.00 61.14 N ATOM 1125 CA PRO A 76 10.431 -39.533 -4.500 1.00 10.50 C ATOM 1126 C PRO A 76 10.520 -38.951 -5.907 1.00 31.50 C ATOM 1127 O PRO A 76 9.682 -38.144 -6.309 1.00 44.14 O ATOM 1128 CB PRO A 76 10.325 -41.058 -4.557 1.00 74.54 C ATOM 1129 CG PRO A 76 8.863 -41.339 -4.494 1.00 52.02 C ATOM 1130 CD PRO A 76 8.271 -40.259 -3.631 1.00 71.12 C ATOM 0 HA PRO A 76 11.323 -39.174 -3.987 1.00 10.50 H new ATOM 0 HB2 PRO A 76 10.765 -41.451 -5.474 1.00 74.54 H new ATOM 0 HB3 PRO A 76 10.854 -41.523 -3.725 1.00 74.54 H new ATOM 0 HG2 PRO A 76 8.420 -41.329 -5.490 1.00 52.02 H new ATOM 0 HG3 PRO A 76 8.673 -42.325 -4.070 1.00 52.02 H new ATOM 0 HD2 PRO A 76 7.261 -39.999 -3.948 1.00 71.12 H new ATOM 0 HD3 PRO A 76 8.208 -40.568 -2.588 1.00 71.12 H new ATOM 1138 N ASP A 77 11.539 -39.368 -6.650 1.00 42.44 N ATOM 1139 CA ASP A 77 11.736 -38.889 -8.014 1.00 25.31 C ATOM 1140 C ASP A 77 10.798 -39.604 -8.982 1.00 4.15 C ATOM 1141 O ASP A 77 10.782 -39.310 -10.176 1.00 53.04 O ATOM 1142 CB ASP A 77 13.189 -39.097 -8.445 1.00 21.41 C ATOM 1143 CG ASP A 77 14.038 -37.858 -8.238 1.00 33.30 C ATOM 1144 OD1 ASP A 77 14.905 -37.583 -9.094 1.00 14.31 O ATOM 1145 OD2 ASP A 77 13.834 -37.164 -7.221 1.00 3.44 O ATOM 0 H ASP A 77 12.241 -40.036 -6.332 1.00 42.44 H new ATOM 0 HA ASP A 77 11.508 -37.823 -8.035 1.00 25.31 H new ATOM 0 HB2 ASP A 77 13.617 -39.926 -7.881 1.00 21.41 H new ATOM 0 HB3 ASP A 77 13.216 -39.380 -9.497 1.00 21.41 H new ATOM 1150 N ALA A 78 10.020 -40.544 -8.457 1.00 34.42 N ATOM 1151 CA ALA A 78 9.078 -41.300 -9.274 1.00 24.32 C ATOM 1152 C ALA A 78 7.639 -40.904 -8.962 1.00 23.12 C ATOM 1153 O ALA A 78 6.754 -41.025 -9.808 1.00 24.42 O ATOM 1154 CB ALA A 78 9.275 -42.794 -9.060 1.00 11.21 C ATOM 0 H ALA A 78 10.023 -40.801 -7.470 1.00 34.42 H new ATOM 0 HA ALA A 78 9.273 -41.065 -10.320 1.00 24.32 H new ATOM 0 HB1 ALA A 78 8.565 -43.346 -9.676 1.00 11.21 H new ATOM 0 HB2 ALA A 78 10.291 -43.071 -9.340 1.00 11.21 H new ATOM 0 HB3 ALA A 78 9.110 -43.036 -8.010 1.00 11.21 H new ATOM 1160 N GLY A 79 7.412 -40.430 -7.740 1.00 61.33 N ATOM 1161 CA GLY A 79 6.078 -40.024 -7.338 1.00 60.44 C ATOM 1162 C GLY A 79 5.532 -40.869 -6.205 1.00 31.34 C ATOM 1163 O GLY A 79 6.208 -41.773 -5.714 1.00 24.21 O ATOM 0 H GLY A 79 8.128 -40.320 -7.022 1.00 61.33 H new ATOM 0 HA2 GLY A 79 6.097 -38.978 -7.031 1.00 60.44 H new ATOM 0 HA3 GLY A 79 5.407 -40.093 -8.194 1.00 60.44 H new ATOM 1167 N TRP A 80 4.306 -40.574 -5.787 1.00 25.25 N ATOM 1168 CA TRP A 80 3.671 -41.313 -4.701 1.00 73.04 C ATOM 1169 C TRP A 80 3.355 -42.743 -5.128 1.00 4.53 C ATOM 1170 O TRP A 80 3.826 -43.701 -4.516 1.00 53.31 O ATOM 1171 CB TRP A 80 2.389 -40.606 -4.258 1.00 3.44 C ATOM 1172 CG TRP A 80 2.642 -39.313 -3.541 1.00 73.44 C ATOM 1173 CD1 TRP A 80 2.234 -38.069 -3.928 1.00 51.23 C ATOM 1174 CD2 TRP A 80 3.361 -39.139 -2.316 1.00 34.34 C ATOM 1175 NE1 TRP A 80 2.656 -37.131 -3.017 1.00 22.32 N ATOM 1176 CE2 TRP A 80 3.349 -37.763 -2.018 1.00 13.54 C ATOM 1177 CE3 TRP A 80 4.011 -40.012 -1.440 1.00 24.23 C ATOM 1178 CZ2 TRP A 80 3.964 -37.242 -0.882 1.00 55.32 C ATOM 1179 CZ3 TRP A 80 4.621 -39.494 -0.313 1.00 44.44 C ATOM 1180 CH2 TRP A 80 4.593 -38.119 -0.042 1.00 65.21 C ATOM 0 H TRP A 80 3.732 -39.829 -6.183 1.00 25.25 H new ATOM 0 HA TRP A 80 4.367 -41.349 -3.863 1.00 73.04 H new ATOM 0 HB2 TRP A 80 1.768 -40.413 -5.133 1.00 3.44 H new ATOM 0 HB3 TRP A 80 1.823 -41.271 -3.605 1.00 3.44 H new ATOM 0 HD1 TRP A 80 1.663 -37.854 -4.819 1.00 51.23 H new ATOM 0 HE1 TRP A 80 2.482 -36.128 -3.075 1.00 22.32 H new ATOM 0 HE3 TRP A 80 4.036 -41.073 -1.640 1.00 24.23 H new ATOM 0 HZ2 TRP A 80 3.945 -36.183 -0.672 1.00 55.32 H new ATOM 0 HZ3 TRP A 80 5.128 -40.160 0.370 1.00 44.44 H new ATOM 0 HH2 TRP A 80 5.078 -37.745 0.848 1.00 65.21 H new ATOM 1191 N GLY A 81 2.556 -42.879 -6.182 1.00 0.14 N ATOM 1192 CA GLY A 81 2.192 -44.196 -6.671 1.00 42.31 C ATOM 1193 C GLY A 81 1.004 -44.781 -5.933 1.00 44.22 C ATOM 1194 O GLY A 81 0.284 -44.066 -5.238 1.00 54.03 O ATOM 0 H GLY A 81 2.155 -42.101 -6.706 1.00 0.14 H new ATOM 0 HA2 GLY A 81 1.961 -44.134 -7.734 1.00 42.31 H new ATOM 0 HA3 GLY A 81 3.045 -44.867 -6.569 1.00 42.31 H new ATOM 1198 N ASN A 82 0.799 -46.085 -6.086 1.00 30.04 N ATOM 1199 CA ASN A 82 -0.312 -46.766 -5.430 1.00 3.43 C ATOM 1200 C ASN A 82 0.180 -47.980 -4.648 1.00 71.21 C ATOM 1201 O ASN A 82 -0.516 -48.992 -4.549 1.00 10.43 O ATOM 1202 CB ASN A 82 -1.354 -47.198 -6.463 1.00 10.21 C ATOM 1203 CG ASN A 82 -1.477 -46.211 -7.608 1.00 10.22 C ATOM 1204 OD1 ASN A 82 -2.124 -45.081 -7.348 1.00 14.44 O flip ATOM 1205 ND2 ASN A 82 -0.995 -46.462 -8.713 1.00 14.13 N flip ATOM 0 H ASN A 82 1.387 -46.691 -6.658 1.00 30.04 H new ATOM 0 HA ASN A 82 -0.772 -46.068 -4.731 1.00 3.43 H new ATOM 0 HB2 ASN A 82 -1.085 -48.177 -6.859 1.00 10.21 H new ATOM 0 HB3 ASN A 82 -2.322 -47.306 -5.975 1.00 10.21 H new ATOM 0 HD21 ASN A 82 -0.506 -47.344 -8.868 1.00 14.13 H new ATOM 0 HD22 ASN A 82 -1.085 -45.788 -9.474 1.00 14.13 H new ATOM 1212 N LEU A 83 1.383 -47.873 -4.095 1.00 32.25 N ATOM 1213 CA LEU A 83 1.968 -48.962 -3.320 1.00 63.24 C ATOM 1214 C LEU A 83 1.583 -48.853 -1.849 1.00 1.44 C ATOM 1215 O LEU A 83 0.811 -47.975 -1.462 1.00 24.13 O ATOM 1216 CB LEU A 83 3.491 -48.954 -3.463 1.00 4.12 C ATOM 1217 CG LEU A 83 4.169 -47.589 -3.342 1.00 43.31 C ATOM 1218 CD1 LEU A 83 4.118 -46.848 -4.669 1.00 54.13 C ATOM 1219 CD2 LEU A 83 3.516 -46.764 -2.243 1.00 13.10 C ATOM 0 H LEU A 83 1.972 -47.044 -4.169 1.00 32.25 H new ATOM 0 HA LEU A 83 1.577 -49.902 -3.709 1.00 63.24 H new ATOM 0 HB2 LEU A 83 3.911 -49.614 -2.704 1.00 4.12 H new ATOM 0 HB3 LEU A 83 3.747 -49.380 -4.433 1.00 4.12 H new ATOM 0 HG LEU A 83 5.215 -47.747 -3.077 1.00 43.31 H new ATOM 0 HD11 LEU A 83 4.605 -45.879 -4.563 1.00 54.13 H new ATOM 0 HD12 LEU A 83 4.633 -47.432 -5.432 1.00 54.13 H new ATOM 0 HD13 LEU A 83 3.079 -46.701 -4.964 1.00 54.13 H new ATOM 0 HD21 LEU A 83 4.012 -45.796 -2.171 1.00 13.10 H new ATOM 0 HD22 LEU A 83 2.462 -46.615 -2.477 1.00 13.10 H new ATOM 0 HD23 LEU A 83 3.606 -47.289 -1.292 1.00 13.10 H new ATOM 1231 N VAL A 84 2.128 -49.748 -1.031 1.00 73.54 N ATOM 1232 CA VAL A 84 1.844 -49.751 0.399 1.00 40.32 C ATOM 1233 C VAL A 84 2.899 -48.965 1.169 1.00 12.35 C ATOM 1234 O VAL A 84 4.004 -48.738 0.675 1.00 35.33 O ATOM 1235 CB VAL A 84 1.780 -51.185 0.956 1.00 75.10 C ATOM 1236 CG1 VAL A 84 1.119 -51.197 2.326 1.00 3.33 C ATOM 1237 CG2 VAL A 84 1.039 -52.098 -0.009 1.00 61.43 C ATOM 0 H VAL A 84 2.769 -50.481 -1.335 1.00 73.54 H new ATOM 0 HA VAL A 84 0.872 -49.275 0.530 1.00 40.32 H new ATOM 0 HB VAL A 84 2.798 -51.559 1.066 1.00 75.10 H new ATOM 0 HG11 VAL A 84 1.083 -52.219 2.704 1.00 3.33 H new ATOM 0 HG12 VAL A 84 1.694 -50.577 3.013 1.00 3.33 H new ATOM 0 HG13 VAL A 84 0.106 -50.804 2.244 1.00 3.33 H new ATOM 0 HG21 VAL A 84 1.003 -53.108 0.400 1.00 61.43 H new ATOM 0 HG22 VAL A 84 0.024 -51.728 -0.153 1.00 61.43 H new ATOM 0 HG23 VAL A 84 1.559 -52.113 -0.967 1.00 61.43 H new ATOM 1247 N TYR A 85 2.551 -48.552 2.383 1.00 0.50 N ATOM 1248 CA TYR A 85 3.467 -47.789 3.222 1.00 3.34 C ATOM 1249 C TYR A 85 3.472 -48.324 4.651 1.00 75.41 C ATOM 1250 O TYR A 85 2.454 -48.806 5.149 1.00 70.31 O ATOM 1251 CB TYR A 85 3.081 -46.309 3.222 1.00 55.20 C ATOM 1252 CG TYR A 85 2.288 -45.890 4.439 1.00 14.23 C ATOM 1253 CD1 TYR A 85 2.924 -45.586 5.636 1.00 4.33 C ATOM 1254 CD2 TYR A 85 0.902 -45.799 4.393 1.00 1.11 C ATOM 1255 CE1 TYR A 85 2.204 -45.203 6.751 1.00 23.15 C ATOM 1256 CE2 TYR A 85 0.174 -45.416 5.503 1.00 51.33 C ATOM 1257 CZ TYR A 85 0.829 -45.119 6.679 1.00 24.15 C ATOM 1258 OH TYR A 85 0.108 -44.738 7.787 1.00 34.44 O ATOM 0 H TYR A 85 1.641 -48.733 2.808 1.00 0.50 H new ATOM 0 HA TYR A 85 4.470 -47.896 2.809 1.00 3.34 H new ATOM 0 HB2 TYR A 85 3.987 -45.706 3.164 1.00 55.20 H new ATOM 0 HB3 TYR A 85 2.497 -46.094 2.327 1.00 55.20 H new ATOM 0 HD1 TYR A 85 4.000 -45.650 5.696 1.00 4.33 H new ATOM 0 HD2 TYR A 85 0.385 -46.032 3.474 1.00 1.11 H new ATOM 0 HE1 TYR A 85 2.715 -44.971 7.674 1.00 23.15 H new ATOM 0 HE2 TYR A 85 -0.903 -45.350 5.450 1.00 51.33 H new ATOM 0 HH TYR A 85 -0.740 -44.336 7.503 1.00 34.44 H new ATOM 1268 N VAL A 86 4.625 -48.236 5.306 1.00 51.32 N ATOM 1269 CA VAL A 86 4.763 -48.709 6.678 1.00 64.12 C ATOM 1270 C VAL A 86 4.891 -47.543 7.651 1.00 1.14 C ATOM 1271 O VAL A 86 5.733 -46.662 7.475 1.00 22.31 O ATOM 1272 CB VAL A 86 5.988 -49.630 6.833 1.00 45.30 C ATOM 1273 CG1 VAL A 86 6.184 -50.018 8.291 1.00 53.03 C ATOM 1274 CG2 VAL A 86 5.840 -50.866 5.959 1.00 53.32 C ATOM 0 H VAL A 86 5.477 -47.841 4.908 1.00 51.32 H new ATOM 0 HA VAL A 86 3.861 -49.274 6.910 1.00 64.12 H new ATOM 0 HB VAL A 86 6.873 -49.085 6.505 1.00 45.30 H new ATOM 0 HG11 VAL A 86 7.054 -50.669 8.381 1.00 53.03 H new ATOM 0 HG12 VAL A 86 6.339 -49.120 8.889 1.00 53.03 H new ATOM 0 HG13 VAL A 86 5.299 -50.544 8.650 1.00 53.03 H new ATOM 0 HG21 VAL A 86 6.715 -51.505 6.081 1.00 53.32 H new ATOM 0 HG22 VAL A 86 4.945 -51.415 6.253 1.00 53.32 H new ATOM 0 HG23 VAL A 86 5.754 -50.565 4.915 1.00 53.32 H new ATOM 1284 N VAL A 87 4.050 -47.543 8.680 1.00 33.24 N ATOM 1285 CA VAL A 87 4.069 -46.486 9.684 1.00 1.12 C ATOM 1286 C VAL A 87 5.360 -46.521 10.495 1.00 73.41 C ATOM 1287 O VAL A 87 5.955 -47.581 10.687 1.00 41.43 O ATOM 1288 CB VAL A 87 2.870 -46.601 10.644 1.00 53.23 C ATOM 1289 CG1 VAL A 87 2.718 -45.329 11.464 1.00 52.34 C ATOM 1290 CG2 VAL A 87 1.595 -46.901 9.869 1.00 23.12 C ATOM 0 H VAL A 87 3.346 -48.264 8.840 1.00 33.24 H new ATOM 0 HA VAL A 87 4.006 -45.539 9.147 1.00 1.12 H new ATOM 0 HB VAL A 87 3.054 -47.427 11.331 1.00 53.23 H new ATOM 0 HG11 VAL A 87 1.866 -45.429 12.136 1.00 52.34 H new ATOM 0 HG12 VAL A 87 3.623 -45.162 12.048 1.00 52.34 H new ATOM 0 HG13 VAL A 87 2.556 -44.483 10.796 1.00 52.34 H new ATOM 0 HG21 VAL A 87 0.758 -46.979 10.562 1.00 23.12 H new ATOM 0 HG22 VAL A 87 1.404 -46.097 9.158 1.00 23.12 H new ATOM 0 HG23 VAL A 87 1.709 -47.842 9.331 1.00 23.12 H new ATOM 1300 N ASN A 88 5.786 -45.355 10.969 1.00 23.42 N ATOM 1301 CA ASN A 88 7.007 -45.253 11.760 1.00 4.30 C ATOM 1302 C ASN A 88 6.878 -44.164 12.821 1.00 22.34 C ATOM 1303 O ASN A 88 6.491 -43.034 12.523 1.00 70.32 O ATOM 1304 CB ASN A 88 8.204 -44.957 10.853 1.00 13.12 C ATOM 1305 CG ASN A 88 9.528 -45.262 11.526 1.00 63.14 C ATOM 1306 OD1 ASN A 88 9.684 -46.298 12.173 1.00 4.50 O ATOM 1307 ND2 ASN A 88 10.490 -44.359 11.375 1.00 41.02 N ATOM 0 H ASN A 88 5.304 -44.468 10.819 1.00 23.42 H new ATOM 0 HA ASN A 88 7.166 -46.208 12.261 1.00 4.30 H new ATOM 0 HB2 ASN A 88 8.119 -45.546 9.940 1.00 13.12 H new ATOM 0 HB3 ASN A 88 8.182 -43.908 10.558 1.00 13.12 H new ATOM 0 HD21 ASN A 88 11.403 -44.510 11.804 1.00 41.02 H new ATOM 0 HD22 ASN A 88 10.316 -43.515 10.830 1.00 41.02 H new