USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 192 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 18 ASN : amide:sc= 0 X(o=0,f=-0.071) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 HIS : no HD1:sc= -0.0647 K(o=-0.065,f=-2.6) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot -34:sc= 1.18 USER MOD Single : A 29 GLN : amide:sc= -0.0658 K(o=-0.066,f=-1.6!) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ -160:sc= 0 (180deg=-0.376) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 222 N GLY A 14 7.238 13.718 4.223 1.00 33.41 N ATOM 223 CA GLY A 14 7.842 12.614 3.500 1.00 21.15 C ATOM 224 C GLY A 14 7.913 11.347 4.330 1.00 54.31 C ATOM 225 O GLY A 14 7.648 10.255 3.832 1.00 72.44 O ATOM 0 HA2 GLY A 14 7.268 12.420 2.594 1.00 21.15 H new ATOM 0 HA3 GLY A 14 8.847 12.896 3.186 1.00 21.15 H new ATOM 229 N VAL A 15 8.275 11.496 5.601 1.00 21.33 N ATOM 230 CA VAL A 15 8.381 10.355 6.503 1.00 43.42 C ATOM 231 C VAL A 15 7.147 9.465 6.414 1.00 13.52 C ATOM 232 O VAL A 15 7.252 8.239 6.372 1.00 61.10 O ATOM 233 CB VAL A 15 8.569 10.808 7.963 1.00 74.12 C ATOM 234 CG1 VAL A 15 8.773 9.608 8.874 1.00 54.55 C ATOM 235 CG2 VAL A 15 9.736 11.779 8.073 1.00 0.32 C ATOM 0 H VAL A 15 8.499 12.394 6.029 1.00 21.33 H new ATOM 0 HA VAL A 15 9.257 9.787 6.191 1.00 43.42 H new ATOM 0 HB VAL A 15 7.665 11.325 8.284 1.00 74.12 H new ATOM 0 HG11 VAL A 15 8.904 9.949 9.901 1.00 54.55 H new ATOM 0 HG12 VAL A 15 7.902 8.955 8.817 1.00 54.55 H new ATOM 0 HG13 VAL A 15 9.660 9.058 8.558 1.00 54.55 H new ATOM 0 HG21 VAL A 15 9.855 12.089 9.111 1.00 0.32 H new ATOM 0 HG22 VAL A 15 10.649 11.290 7.734 1.00 0.32 H new ATOM 0 HG23 VAL A 15 9.541 12.654 7.453 1.00 0.32 H new ATOM 245 N LEU A 16 5.975 10.092 6.382 1.00 53.03 N ATOM 246 CA LEU A 16 4.716 9.357 6.297 1.00 43.52 C ATOM 247 C LEU A 16 4.776 8.304 5.196 1.00 41.23 C ATOM 248 O LEU A 16 4.540 7.120 5.442 1.00 45.34 O ATOM 249 CB LEU A 16 3.559 10.322 6.035 1.00 63.53 C ATOM 250 CG LEU A 16 2.162 9.698 6.001 1.00 45.53 C ATOM 251 CD1 LEU A 16 1.904 8.898 7.268 1.00 51.30 C ATOM 252 CD2 LEU A 16 1.102 10.776 5.822 1.00 60.24 C ATOM 0 H LEU A 16 5.870 11.106 6.414 1.00 53.03 H new ATOM 0 HA LEU A 16 4.551 8.852 7.249 1.00 43.52 H new ATOM 0 HB2 LEU A 16 3.573 11.093 6.806 1.00 63.53 H new ATOM 0 HB3 LEU A 16 3.736 10.821 5.082 1.00 63.53 H new ATOM 0 HG LEU A 16 2.108 9.018 5.151 1.00 45.53 H new ATOM 0 HD11 LEU A 16 0.906 8.462 7.226 1.00 51.30 H new ATOM 0 HD12 LEU A 16 2.644 8.103 7.353 1.00 51.30 H new ATOM 0 HD13 LEU A 16 1.976 9.555 8.134 1.00 51.30 H new ATOM 0 HD21 LEU A 16 0.114 10.315 5.800 1.00 60.24 H new ATOM 0 HD22 LEU A 16 1.155 11.480 6.652 1.00 60.24 H new ATOM 0 HD23 LEU A 16 1.276 11.306 4.885 1.00 60.24 H new ATOM 264 N VAL A 17 5.093 8.740 3.981 1.00 44.14 N ATOM 265 CA VAL A 17 5.188 7.834 2.843 1.00 40.32 C ATOM 266 C VAL A 17 6.019 6.602 3.189 1.00 34.44 C ATOM 267 O VAL A 17 5.577 5.471 3.000 1.00 71.33 O ATOM 268 CB VAL A 17 5.809 8.532 1.619 1.00 34.43 C ATOM 269 CG1 VAL A 17 5.804 7.603 0.415 1.00 12.33 C ATOM 270 CG2 VAL A 17 5.066 9.823 1.309 1.00 24.44 C ATOM 0 H VAL A 17 5.289 9.716 3.760 1.00 44.14 H new ATOM 0 HA VAL A 17 4.171 7.526 2.598 1.00 40.32 H new ATOM 0 HB VAL A 17 6.844 8.781 1.851 1.00 34.43 H new ATOM 0 HG11 VAL A 17 6.247 8.114 -0.440 1.00 12.33 H new ATOM 0 HG12 VAL A 17 6.383 6.708 0.643 1.00 12.33 H new ATOM 0 HG13 VAL A 17 4.778 7.320 0.178 1.00 12.33 H new ATOM 0 HG21 VAL A 17 5.518 10.304 0.441 1.00 24.44 H new ATOM 0 HG22 VAL A 17 4.021 9.599 1.096 1.00 24.44 H new ATOM 0 HG23 VAL A 17 5.126 10.493 2.167 1.00 24.44 H new ATOM 280 N ASN A 18 7.226 6.833 3.694 1.00 42.50 N ATOM 281 CA ASN A 18 8.121 5.743 4.065 1.00 34.51 C ATOM 282 C ASN A 18 7.389 4.701 4.906 1.00 34.43 C ATOM 283 O ASN A 18 7.338 3.525 4.548 1.00 14.14 O ATOM 284 CB ASN A 18 9.326 6.285 4.839 1.00 71.52 C ATOM 285 CG ASN A 18 10.645 5.848 4.232 1.00 14.41 C ATOM 286 OD1 ASN A 18 10.844 4.672 3.931 1.00 63.23 O ATOM 287 ND2 ASN A 18 11.554 6.799 4.047 1.00 20.34 N ATOM 0 H ASN A 18 7.607 7.765 3.856 1.00 42.50 H new ATOM 0 HA ASN A 18 8.471 5.265 3.150 1.00 34.51 H new ATOM 0 HB2 ASN A 18 9.281 7.374 4.860 1.00 71.52 H new ATOM 0 HB3 ASN A 18 9.274 5.944 5.873 1.00 71.52 H new ATOM 0 HD21 ASN A 18 12.460 6.566 3.640 1.00 20.34 H new ATOM 0 HD22 ASN A 18 11.346 7.762 4.312 1.00 20.34 H new ATOM 294 N GLU A 19 6.823 5.144 6.025 1.00 62.43 N ATOM 295 CA GLU A 19 6.095 4.248 6.916 1.00 33.25 C ATOM 296 C GLU A 19 5.108 3.385 6.134 1.00 34.14 C ATOM 297 O GLU A 19 5.089 2.163 6.275 1.00 32.41 O ATOM 298 CB GLU A 19 5.351 5.052 7.985 1.00 32.31 C ATOM 299 CG GLU A 19 6.270 5.783 8.947 1.00 45.13 C ATOM 300 CD GLU A 19 6.735 4.903 10.093 1.00 72.54 C ATOM 301 OE1 GLU A 19 5.869 4.342 10.797 1.00 44.14 O ATOM 302 OE2 GLU A 19 7.962 4.775 10.283 1.00 20.15 O ATOM 0 H GLU A 19 6.855 6.115 6.335 1.00 62.43 H new ATOM 0 HA GLU A 19 6.818 3.592 7.401 1.00 33.25 H new ATOM 0 HB2 GLU A 19 4.701 5.777 7.495 1.00 32.31 H new ATOM 0 HB3 GLU A 19 4.708 4.379 8.551 1.00 32.31 H new ATOM 0 HG2 GLU A 19 7.139 6.154 8.403 1.00 45.13 H new ATOM 0 HG3 GLU A 19 5.751 6.653 9.349 1.00 45.13 H new ATOM 309 N ILE A 20 4.289 4.032 5.310 1.00 72.11 N ATOM 310 CA ILE A 20 3.301 3.325 4.506 1.00 0.22 C ATOM 311 C ILE A 20 3.927 2.134 3.788 1.00 42.51 C ATOM 312 O ILE A 20 3.372 1.035 3.786 1.00 45.02 O ATOM 313 CB ILE A 20 2.654 4.257 3.462 1.00 21.51 C ATOM 314 CG1 ILE A 20 1.960 5.429 4.157 1.00 34.43 C ATOM 315 CG2 ILE A 20 1.666 3.482 2.602 1.00 22.24 C ATOM 316 CD1 ILE A 20 0.807 5.011 5.042 1.00 1.14 C ATOM 0 H ILE A 20 4.291 5.044 5.183 1.00 72.11 H new ATOM 0 HA ILE A 20 2.532 2.970 5.192 1.00 0.22 H new ATOM 0 HB ILE A 20 3.435 4.654 2.814 1.00 21.51 H new ATOM 0 HG12 ILE A 20 2.692 5.969 4.758 1.00 34.43 H new ATOM 0 HG13 ILE A 20 1.594 6.124 3.401 1.00 34.43 H new ATOM 0 HG21 ILE A 20 1.217 4.153 1.869 1.00 22.24 H new ATOM 0 HG22 ILE A 20 2.187 2.677 2.085 1.00 22.24 H new ATOM 0 HG23 ILE A 20 0.885 3.061 3.235 1.00 22.24 H new ATOM 0 HD11 ILE A 20 0.363 5.894 5.502 1.00 1.14 H new ATOM 0 HD12 ILE A 20 0.056 4.497 4.442 1.00 1.14 H new ATOM 0 HD13 ILE A 20 1.170 4.340 5.821 1.00 1.14 H new ATOM 328 N LEU A 21 5.087 2.360 3.181 1.00 62.22 N ATOM 329 CA LEU A 21 5.790 1.303 2.460 1.00 54.33 C ATOM 330 C LEU A 21 5.880 0.035 3.303 1.00 42.32 C ATOM 331 O LEU A 21 5.547 -1.055 2.841 1.00 73.41 O ATOM 332 CB LEU A 21 7.194 1.771 2.074 1.00 55.41 C ATOM 333 CG LEU A 21 7.288 3.164 1.447 1.00 52.24 C ATOM 334 CD1 LEU A 21 8.701 3.430 0.952 1.00 11.41 C ATOM 335 CD2 LEU A 21 6.287 3.305 0.311 1.00 34.41 C ATOM 0 H LEU A 21 5.560 3.263 3.173 1.00 62.22 H new ATOM 0 HA LEU A 21 5.226 1.077 1.555 1.00 54.33 H new ATOM 0 HB2 LEU A 21 7.820 1.753 2.966 1.00 55.41 H new ATOM 0 HB3 LEU A 21 7.616 1.050 1.374 1.00 55.41 H new ATOM 0 HG LEU A 21 7.047 3.904 2.210 1.00 52.24 H new ATOM 0 HD11 LEU A 21 8.750 4.425 0.509 1.00 11.41 H new ATOM 0 HD12 LEU A 21 9.397 3.371 1.789 1.00 11.41 H new ATOM 0 HD13 LEU A 21 8.970 2.686 0.203 1.00 11.41 H new ATOM 0 HD21 LEU A 21 6.368 4.301 -0.123 1.00 34.41 H new ATOM 0 HD22 LEU A 21 6.497 2.558 -0.454 1.00 34.41 H new ATOM 0 HD23 LEU A 21 5.278 3.157 0.695 1.00 34.41 H new ATOM 347 N ASN A 22 6.330 0.186 4.545 1.00 14.33 N ATOM 348 CA ASN A 22 6.462 -0.947 5.454 1.00 21.02 C ATOM 349 C ASN A 22 5.189 -1.789 5.460 1.00 32.33 C ATOM 350 O ASN A 22 5.218 -2.979 5.148 1.00 65.15 O ATOM 351 CB ASN A 22 6.770 -0.458 6.870 1.00 41.34 C ATOM 352 CG ASN A 22 8.184 -0.797 7.302 1.00 14.52 C ATOM 353 OD1 ASN A 22 8.411 -1.777 8.009 1.00 45.23 O ATOM 354 ND2 ASN A 22 9.144 0.019 6.879 1.00 51.20 N ATOM 0 H ASN A 22 6.609 1.082 4.945 1.00 14.33 H new ATOM 0 HA ASN A 22 7.287 -1.568 5.104 1.00 21.02 H new ATOM 0 HB2 ASN A 22 6.627 0.621 6.918 1.00 41.34 H new ATOM 0 HB3 ASN A 22 6.062 -0.905 7.568 1.00 41.34 H new ATOM 0 HD21 ASN A 22 10.114 -0.157 7.140 1.00 51.20 H new ATOM 0 HD22 ASN A 22 8.910 0.821 6.294 1.00 51.20 H new ATOM 361 N HIS A 23 4.073 -1.161 5.817 1.00 65.42 N ATOM 362 CA HIS A 23 2.790 -1.852 5.865 1.00 74.04 C ATOM 363 C HIS A 23 2.539 -2.624 4.571 1.00 44.42 C ATOM 364 O HIS A 23 2.346 -3.838 4.590 1.00 34.21 O ATOM 365 CB HIS A 23 1.657 -0.854 6.103 1.00 4.32 C ATOM 366 CG HIS A 23 1.864 0.010 7.309 1.00 65.30 C ATOM 367 ND1 HIS A 23 2.542 1.210 7.269 1.00 61.33 N ATOM 368 CD2 HIS A 23 1.476 -0.158 8.595 1.00 23.12 C ATOM 369 CE1 HIS A 23 2.565 1.741 8.478 1.00 35.01 C ATOM 370 NE2 HIS A 23 1.924 0.931 9.300 1.00 25.40 N ATOM 0 H HIS A 23 4.032 -0.176 6.077 1.00 65.42 H new ATOM 0 HA HIS A 23 2.819 -2.562 6.692 1.00 74.04 H new ATOM 0 HB2 HIS A 23 1.553 -0.218 5.224 1.00 4.32 H new ATOM 0 HB3 HIS A 23 0.720 -1.400 6.214 1.00 4.32 H new ATOM 0 HD2 HIS A 23 0.918 -0.993 8.992 1.00 23.12 H new ATOM 0 HE1 HIS A 23 3.029 2.678 8.748 1.00 35.01 H new ATOM 0 HE2 HIS A 23 1.784 1.089 10.298 1.00 25.40 H new ATOM 378 N MET A 24 2.546 -1.908 3.452 1.00 31.12 N ATOM 379 CA MET A 24 2.321 -2.524 2.150 1.00 62.54 C ATOM 380 C MET A 24 3.196 -3.762 1.976 1.00 71.34 C ATOM 381 O MET A 24 2.696 -4.860 1.729 1.00 32.04 O ATOM 382 CB MET A 24 2.606 -1.522 1.030 1.00 72.43 C ATOM 383 CG MET A 24 1.831 -0.222 1.168 1.00 12.43 C ATOM 384 SD MET A 24 0.498 -0.075 -0.036 1.00 4.12 S ATOM 385 CE MET A 24 1.365 0.675 -1.413 1.00 4.34 C ATOM 0 H MET A 24 2.705 -0.901 3.421 1.00 31.12 H new ATOM 0 HA MET A 24 1.276 -2.829 2.096 1.00 62.54 H new ATOM 0 HB2 MET A 24 3.673 -1.300 1.015 1.00 72.43 H new ATOM 0 HB3 MET A 24 2.362 -1.981 0.072 1.00 72.43 H new ATOM 0 HG2 MET A 24 1.415 -0.157 2.174 1.00 12.43 H new ATOM 0 HG3 MET A 24 2.515 0.618 1.051 1.00 12.43 H new ATOM 0 HE1 MET A 24 0.671 0.830 -2.239 1.00 4.34 H new ATOM 0 HE2 MET A 24 1.780 1.634 -1.103 1.00 4.34 H new ATOM 0 HE3 MET A 24 2.173 0.018 -1.736 1.00 4.34 H new ATOM 395 N LYS A 25 4.507 -3.576 2.104 1.00 32.13 N ATOM 396 CA LYS A 25 5.452 -4.677 1.962 1.00 1.24 C ATOM 397 C LYS A 25 5.012 -5.883 2.785 1.00 60.22 C ATOM 398 O LYS A 25 4.895 -6.993 2.265 1.00 44.35 O ATOM 399 CB LYS A 25 6.850 -4.233 2.397 1.00 73.14 C ATOM 400 CG LYS A 25 7.432 -3.125 1.535 1.00 23.10 C ATOM 401 CD LYS A 25 8.168 -3.685 0.329 1.00 30.11 C ATOM 402 CE LYS A 25 9.549 -4.199 0.708 1.00 22.32 C ATOM 403 NZ LYS A 25 10.077 -5.160 -0.299 1.00 43.34 N ATOM 0 H LYS A 25 4.938 -2.674 2.306 1.00 32.13 H new ATOM 0 HA LYS A 25 5.478 -4.967 0.912 1.00 1.24 H new ATOM 0 HB2 LYS A 25 6.809 -3.893 3.432 1.00 73.14 H new ATOM 0 HB3 LYS A 25 7.520 -5.093 2.370 1.00 73.14 H new ATOM 0 HG2 LYS A 25 6.632 -2.465 1.200 1.00 23.10 H new ATOM 0 HG3 LYS A 25 8.115 -2.520 2.131 1.00 23.10 H new ATOM 0 HD2 LYS A 25 7.585 -4.495 -0.111 1.00 30.11 H new ATOM 0 HD3 LYS A 25 8.263 -2.911 -0.432 1.00 30.11 H new ATOM 0 HE2 LYS A 25 10.236 -3.358 0.803 1.00 22.32 H new ATOM 0 HE3 LYS A 25 9.501 -4.684 1.683 1.00 22.32 H new ATOM 0 HZ1 LYS A 25 11.019 -5.488 -0.005 1.00 43.34 H new ATOM 0 HZ2 LYS A 25 9.434 -5.975 -0.372 1.00 43.34 H new ATOM 0 HZ3 LYS A 25 10.147 -4.690 -1.224 1.00 43.34 H new ATOM 417 N ARG A 26 4.765 -5.658 4.072 1.00 60.02 N ATOM 418 CA ARG A 26 4.337 -6.728 4.966 1.00 12.44 C ATOM 419 C ARG A 26 3.198 -7.530 4.347 1.00 54.13 C ATOM 420 O ARG A 26 3.095 -8.740 4.546 1.00 44.54 O ATOM 421 CB ARG A 26 3.895 -6.149 6.312 1.00 20.13 C ATOM 422 CG ARG A 26 5.041 -5.590 7.140 1.00 75.22 C ATOM 423 CD ARG A 26 5.103 -6.238 8.513 1.00 11.35 C ATOM 424 NE ARG A 26 5.639 -5.328 9.523 1.00 31.10 N ATOM 425 CZ ARG A 26 4.931 -4.357 10.088 1.00 53.45 C ATOM 426 NH1 ARG A 26 3.665 -4.168 9.744 1.00 70.01 N ATOM 427 NH2 ARG A 26 5.489 -3.570 11.000 1.00 20.05 N ATOM 0 H ARG A 26 4.854 -4.745 4.518 1.00 60.02 H new ATOM 0 HA ARG A 26 5.184 -7.396 5.125 1.00 12.44 H new ATOM 0 HB2 ARG A 26 3.166 -5.358 6.136 1.00 20.13 H new ATOM 0 HB3 ARG A 26 3.390 -6.927 6.884 1.00 20.13 H new ATOM 0 HG2 ARG A 26 5.983 -5.753 6.617 1.00 75.22 H new ATOM 0 HG3 ARG A 26 4.920 -4.512 7.250 1.00 75.22 H new ATOM 0 HD2 ARG A 26 4.104 -6.559 8.808 1.00 11.35 H new ATOM 0 HD3 ARG A 26 5.724 -7.132 8.464 1.00 11.35 H new ATOM 0 HE ARG A 26 6.611 -5.445 9.810 1.00 31.10 H new ATOM 0 HH11 ARG A 26 3.232 -4.769 9.043 1.00 70.01 H new ATOM 0 HH12 ARG A 26 3.124 -3.421 10.180 1.00 70.01 H new ATOM 0 HH21 ARG A 26 6.463 -3.711 11.268 1.00 20.05 H new ATOM 0 HH22 ARG A 26 4.944 -2.825 11.433 1.00 20.05 H new ATOM 441 N ALA A 27 2.340 -6.847 3.594 1.00 74.31 N ATOM 442 CA ALA A 27 1.208 -7.497 2.944 1.00 64.04 C ATOM 443 C ALA A 27 1.679 -8.492 1.889 1.00 12.21 C ATOM 444 O ALA A 27 1.205 -9.629 1.836 1.00 12.13 O ATOM 445 CB ALA A 27 0.291 -6.457 2.320 1.00 73.12 C ATOM 0 H ALA A 27 2.408 -5.844 3.420 1.00 74.31 H new ATOM 0 HA ALA A 27 0.651 -8.048 3.702 1.00 64.04 H new ATOM 0 HB1 ALA A 27 -0.550 -6.956 1.838 1.00 73.12 H new ATOM 0 HB2 ALA A 27 -0.080 -5.787 3.096 1.00 73.12 H new ATOM 0 HB3 ALA A 27 0.845 -5.882 1.578 1.00 73.12 H new ATOM 451 N THR A 28 2.613 -8.059 1.048 1.00 52.52 N ATOM 452 CA THR A 28 3.146 -8.912 -0.006 1.00 61.22 C ATOM 453 C THR A 28 3.775 -10.175 0.571 1.00 74.30 C ATOM 454 O THR A 28 3.908 -11.184 -0.121 1.00 41.23 O ATOM 455 CB THR A 28 4.198 -8.170 -0.852 1.00 14.23 C ATOM 456 OG1 THR A 28 5.394 -7.977 -0.088 1.00 21.31 O ATOM 457 CG2 THR A 28 3.665 -6.822 -1.318 1.00 3.11 C ATOM 0 H THR A 28 3.016 -7.122 1.077 1.00 52.52 H new ATOM 0 HA THR A 28 2.305 -9.187 -0.643 1.00 61.22 H new ATOM 0 HB THR A 28 4.421 -8.778 -1.729 1.00 14.23 H new ATOM 0 HG1 THR A 28 5.162 -7.837 0.854 1.00 21.31 H new ATOM 0 HG21 THR A 28 4.425 -6.316 -1.913 1.00 3.11 H new ATOM 0 HG22 THR A 28 2.771 -6.974 -1.923 1.00 3.11 H new ATOM 0 HG23 THR A 28 3.416 -6.210 -0.451 1.00 3.11 H new ATOM 465 N GLN A 29 4.157 -10.111 1.842 1.00 42.32 N ATOM 466 CA GLN A 29 4.771 -11.251 2.513 1.00 51.41 C ATOM 467 C GLN A 29 3.758 -12.372 2.721 1.00 12.42 C ATOM 468 O GLN A 29 4.122 -13.495 3.071 1.00 43.42 O ATOM 469 CB GLN A 29 5.360 -10.822 3.858 1.00 41.31 C ATOM 470 CG GLN A 29 6.325 -9.653 3.755 1.00 15.30 C ATOM 471 CD GLN A 29 7.695 -10.069 3.256 1.00 51.12 C ATOM 472 OE1 GLN A 29 8.043 -11.250 3.275 1.00 61.25 O ATOM 473 NE2 GLN A 29 8.482 -9.098 2.805 1.00 1.12 N ATOM 0 H GLN A 29 4.052 -9.283 2.428 1.00 42.32 H new ATOM 0 HA GLN A 29 5.573 -11.626 1.877 1.00 51.41 H new ATOM 0 HB2 GLN A 29 4.547 -10.552 4.532 1.00 41.31 H new ATOM 0 HB3 GLN A 29 5.877 -11.671 4.306 1.00 41.31 H new ATOM 0 HG2 GLN A 29 5.910 -8.902 3.082 1.00 15.30 H new ATOM 0 HG3 GLN A 29 6.426 -9.183 4.733 1.00 15.30 H new ATOM 0 HE21 GLN A 29 8.153 -8.132 2.807 1.00 1.12 H new ATOM 0 HE22 GLN A 29 9.415 -9.318 2.456 1.00 1.12 H new ATOM 482 N ILE A 30 2.484 -12.058 2.505 1.00 65.14 N ATOM 483 CA ILE A 30 1.420 -13.039 2.669 1.00 72.53 C ATOM 484 C ILE A 30 0.598 -13.179 1.391 1.00 52.23 C ATOM 485 O ILE A 30 -0.574 -12.808 1.334 1.00 43.42 O ATOM 486 CB ILE A 30 0.481 -12.662 3.830 1.00 42.30 C ATOM 487 CG1 ILE A 30 1.286 -12.414 5.107 1.00 72.45 C ATOM 488 CG2 ILE A 30 -0.553 -13.757 4.053 1.00 21.22 C ATOM 489 CD1 ILE A 30 1.449 -10.950 5.446 1.00 20.44 C ATOM 0 H ILE A 30 2.165 -11.133 2.216 1.00 65.14 H new ATOM 0 HA ILE A 30 1.901 -13.991 2.895 1.00 72.53 H new ATOM 0 HB ILE A 30 -0.043 -11.742 3.569 1.00 42.30 H new ATOM 0 HG12 ILE A 30 0.795 -12.918 5.939 1.00 72.45 H new ATOM 0 HG13 ILE A 30 2.272 -12.865 4.998 1.00 72.45 H new ATOM 0 HG21 ILE A 30 -1.209 -13.476 4.877 1.00 21.22 H new ATOM 0 HG22 ILE A 30 -1.144 -13.889 3.147 1.00 21.22 H new ATOM 0 HG23 ILE A 30 -0.047 -14.691 4.295 1.00 21.22 H new ATOM 0 HD11 ILE A 30 2.030 -10.851 6.363 1.00 20.44 H new ATOM 0 HD12 ILE A 30 1.967 -10.444 4.632 1.00 20.44 H new ATOM 0 HD13 ILE A 30 0.467 -10.498 5.588 1.00 20.44 H new ATOM 501 N PRO A 31 1.228 -13.727 0.341 1.00 33.20 N ATOM 502 CA PRO A 31 0.574 -13.930 -0.955 1.00 73.03 C ATOM 503 C PRO A 31 -0.494 -15.018 -0.902 1.00 53.34 C ATOM 504 O PRO A 31 -1.121 -15.336 -1.912 1.00 15.14 O ATOM 505 CB PRO A 31 1.726 -14.355 -1.871 1.00 22.43 C ATOM 506 CG PRO A 31 2.737 -14.951 -0.953 1.00 61.24 C ATOM 507 CD PRO A 31 2.625 -14.193 0.339 1.00 14.52 C ATOM 0 HA PRO A 31 0.051 -13.035 -1.292 1.00 73.03 H new ATOM 0 HB2 PRO A 31 1.394 -15.077 -2.617 1.00 22.43 H new ATOM 0 HB3 PRO A 31 2.136 -13.503 -2.413 1.00 22.43 H new ATOM 0 HG2 PRO A 31 2.546 -16.013 -0.800 1.00 61.24 H new ATOM 0 HG3 PRO A 31 3.741 -14.865 -1.370 1.00 61.24 H new ATOM 0 HD2 PRO A 31 2.838 -14.829 1.198 1.00 14.52 H new ATOM 0 HD3 PRO A 31 3.327 -13.360 0.378 1.00 14.52 H new ATOM 515 N SER A 32 -0.695 -15.585 0.282 1.00 62.11 N ATOM 516 CA SER A 32 -1.684 -16.639 0.467 1.00 34.31 C ATOM 517 C SER A 32 -3.020 -16.247 -0.157 1.00 21.14 C ATOM 518 O SER A 32 -3.699 -17.071 -0.770 1.00 41.23 O ATOM 519 CB SER A 32 -1.874 -16.937 1.957 1.00 50.54 C ATOM 520 OG SER A 32 -2.806 -17.985 2.153 1.00 31.44 O ATOM 0 H SER A 32 -0.185 -15.332 1.129 1.00 62.11 H new ATOM 0 HA SER A 32 -1.318 -17.536 -0.032 1.00 34.31 H new ATOM 0 HB2 SER A 32 -0.917 -17.210 2.401 1.00 50.54 H new ATOM 0 HB3 SER A 32 -2.219 -16.039 2.469 1.00 50.54 H new ATOM 0 HG SER A 32 -2.908 -18.157 3.112 1.00 31.44 H new ATOM 526 N TYR A 33 -3.392 -14.981 0.003 1.00 42.54 N ATOM 527 CA TYR A 33 -4.647 -14.478 -0.541 1.00 65.15 C ATOM 528 C TYR A 33 -4.804 -14.880 -2.005 1.00 73.03 C ATOM 529 O TYR A 33 -5.920 -15.057 -2.496 1.00 13.45 O ATOM 530 CB TYR A 33 -4.709 -12.956 -0.410 1.00 52.00 C ATOM 531 CG TYR A 33 -3.585 -12.239 -1.122 1.00 70.32 C ATOM 532 CD1 TYR A 33 -3.589 -12.100 -2.505 1.00 12.20 C ATOM 533 CD2 TYR A 33 -2.517 -11.702 -0.413 1.00 4.42 C ATOM 534 CE1 TYR A 33 -2.563 -11.446 -3.161 1.00 3.40 C ATOM 535 CE2 TYR A 33 -1.487 -11.046 -1.061 1.00 63.51 C ATOM 536 CZ TYR A 33 -1.514 -10.920 -2.434 1.00 60.42 C ATOM 537 OH TYR A 33 -0.490 -10.269 -3.082 1.00 25.43 O ATOM 0 H TYR A 33 -2.841 -14.285 0.505 1.00 42.54 H new ATOM 0 HA TYR A 33 -5.465 -14.919 0.029 1.00 65.15 H new ATOM 0 HB2 TYR A 33 -5.661 -12.604 -0.807 1.00 52.00 H new ATOM 0 HB3 TYR A 33 -4.686 -12.690 0.647 1.00 52.00 H new ATOM 0 HD1 TYR A 33 -4.408 -12.510 -3.077 1.00 12.20 H new ATOM 0 HD2 TYR A 33 -2.491 -11.799 0.662 1.00 4.42 H new ATOM 0 HE1 TYR A 33 -2.582 -11.347 -4.236 1.00 3.40 H new ATOM 0 HE2 TYR A 33 -0.665 -10.634 -0.495 1.00 63.51 H new ATOM 0 HH TYR A 33 0.168 -9.958 -2.425 1.00 25.43 H new ATOM 547 N LYS A 34 -3.680 -15.023 -2.698 1.00 33.40 N ATOM 548 CA LYS A 34 -3.690 -15.407 -4.104 1.00 33.11 C ATOM 549 C LYS A 34 -4.574 -16.630 -4.328 1.00 21.43 C ATOM 550 O LYS A 34 -5.160 -16.798 -5.398 1.00 51.23 O ATOM 551 CB LYS A 34 -2.268 -15.697 -4.586 1.00 44.54 C ATOM 552 CG LYS A 34 -1.429 -14.449 -4.794 1.00 41.32 C ATOM 553 CD LYS A 34 0.057 -14.769 -4.796 1.00 22.04 C ATOM 554 CE LYS A 34 0.569 -15.025 -6.203 1.00 43.22 C ATOM 555 NZ LYS A 34 0.269 -16.410 -6.660 1.00 70.22 N ATOM 0 H LYS A 34 -2.749 -14.878 -2.308 1.00 33.40 H new ATOM 0 HA LYS A 34 -4.098 -14.575 -4.678 1.00 33.11 H new ATOM 0 HB2 LYS A 34 -1.772 -16.341 -3.860 1.00 44.54 H new ATOM 0 HB3 LYS A 34 -2.317 -16.252 -5.523 1.00 44.54 H new ATOM 0 HG2 LYS A 34 -1.702 -13.979 -5.739 1.00 41.32 H new ATOM 0 HG3 LYS A 34 -1.646 -13.728 -4.005 1.00 41.32 H new ATOM 0 HD2 LYS A 34 0.609 -13.941 -4.352 1.00 22.04 H new ATOM 0 HD3 LYS A 34 0.242 -15.645 -4.175 1.00 22.04 H new ATOM 0 HE2 LYS A 34 0.116 -14.310 -6.890 1.00 43.22 H new ATOM 0 HE3 LYS A 34 1.646 -14.858 -6.233 1.00 43.22 H new ATOM 0 HZ1 LYS A 34 0.901 -16.660 -7.447 1.00 70.22 H new ATOM 0 HZ2 LYS A 34 0.415 -17.074 -5.873 1.00 70.22 H new ATOM 0 HZ3 LYS A 34 -0.719 -16.464 -6.979 1.00 70.22 H new ATOM 569 N LYS A 35 -4.668 -17.482 -3.312 1.00 15.03 N ATOM 570 CA LYS A 35 -5.482 -18.688 -3.397 1.00 4.22 C ATOM 571 C LYS A 35 -6.967 -18.349 -3.323 1.00 13.23 C ATOM 572 O LYS A 35 -7.781 -18.905 -4.061 1.00 44.44 O ATOM 573 CB LYS A 35 -5.114 -19.656 -2.271 1.00 23.40 C ATOM 574 CG LYS A 35 -3.700 -20.201 -2.375 1.00 52.43 C ATOM 575 CD LYS A 35 -3.600 -21.292 -3.429 1.00 60.14 C ATOM 576 CE LYS A 35 -2.178 -21.815 -3.556 1.00 30.32 C ATOM 577 NZ LYS A 35 -2.141 -23.192 -4.126 1.00 1.34 N ATOM 0 H LYS A 35 -4.190 -17.359 -2.420 1.00 15.03 H new ATOM 0 HA LYS A 35 -5.283 -19.163 -4.358 1.00 4.22 H new ATOM 0 HB2 LYS A 35 -5.229 -19.147 -1.314 1.00 23.40 H new ATOM 0 HB3 LYS A 35 -5.817 -20.489 -2.275 1.00 23.40 H new ATOM 0 HG2 LYS A 35 -3.014 -19.391 -2.622 1.00 52.43 H new ATOM 0 HG3 LYS A 35 -3.390 -20.598 -1.408 1.00 52.43 H new ATOM 0 HD2 LYS A 35 -4.269 -22.113 -3.169 1.00 60.14 H new ATOM 0 HD3 LYS A 35 -3.933 -20.902 -4.391 1.00 60.14 H new ATOM 0 HE2 LYS A 35 -1.600 -21.144 -4.191 1.00 30.32 H new ATOM 0 HE3 LYS A 35 -1.702 -21.815 -2.575 1.00 30.32 H new ATOM 0 HZ1 LYS A 35 -1.154 -23.512 -4.196 1.00 1.34 H new ATOM 0 HZ2 LYS A 35 -2.671 -23.838 -3.507 1.00 1.34 H new ATOM 0 HZ3 LYS A 35 -2.572 -23.188 -5.073 1.00 1.34 H new