USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=3 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= -0.0131 X(o=-0.013,f=-0.13) USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 HIS : no HD1:sc= -0.0889 K(o=-0.089,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 180:sc= 0.0808 USER MOD Single : A 29 GLN : amide:sc= -0.252 K(o=-0.25,f=-1.2) 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+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 222 N GLY A 14 6.870 13.520 4.030 1.00 0.23 N ATOM 223 CA GLY A 14 7.716 12.430 3.582 1.00 11.31 C ATOM 224 C GLY A 14 7.536 11.175 4.414 1.00 32.33 C ATOM 225 O GLY A 14 7.494 10.069 3.878 1.00 62.15 O ATOM 0 HA2 GLY A 14 7.492 12.206 2.539 1.00 11.31 H new ATOM 0 HA3 GLY A 14 8.759 12.743 3.624 1.00 11.31 H new ATOM 229 N VAL A 15 7.432 11.349 5.728 1.00 31.21 N ATOM 230 CA VAL A 15 7.256 10.222 6.636 1.00 32.01 C ATOM 231 C VAL A 15 6.157 9.287 6.145 1.00 51.14 C ATOM 232 O VAL A 15 6.268 8.066 6.259 1.00 64.12 O ATOM 233 CB VAL A 15 6.913 10.697 8.060 1.00 43.10 C ATOM 234 CG1 VAL A 15 6.741 9.509 8.994 1.00 55.31 C ATOM 235 CG2 VAL A 15 7.985 11.643 8.578 1.00 4.32 C ATOM 0 H VAL A 15 7.467 12.259 6.187 1.00 31.21 H new ATOM 0 HA VAL A 15 8.203 9.683 6.659 1.00 32.01 H new ATOM 0 HB VAL A 15 5.968 11.239 8.025 1.00 43.10 H new ATOM 0 HG11 VAL A 15 6.499 9.865 9.995 1.00 55.31 H new ATOM 0 HG12 VAL A 15 5.933 8.874 8.630 1.00 55.31 H new ATOM 0 HG13 VAL A 15 7.667 8.935 9.027 1.00 55.31 H new ATOM 0 HG21 VAL A 15 7.727 11.969 9.586 1.00 4.32 H new ATOM 0 HG22 VAL A 15 8.946 11.128 8.598 1.00 4.32 H new ATOM 0 HG23 VAL A 15 8.052 12.511 7.922 1.00 4.32 H new ATOM 245 N LEU A 16 5.095 9.868 5.597 1.00 71.25 N ATOM 246 CA LEU A 16 3.973 9.086 5.087 1.00 32.54 C ATOM 247 C LEU A 16 4.462 7.947 4.201 1.00 73.13 C ATOM 248 O LEU A 16 4.142 6.781 4.435 1.00 14.44 O ATOM 249 CB LEU A 16 3.015 9.985 4.302 1.00 74.12 C ATOM 250 CG LEU A 16 1.704 9.338 3.853 1.00 10.30 C ATOM 251 CD1 LEU A 16 0.971 8.738 5.044 1.00 1.03 C ATOM 252 CD2 LEU A 16 0.825 10.355 3.141 1.00 55.24 C ATOM 0 H LEU A 16 4.987 10.877 5.494 1.00 71.25 H new ATOM 0 HA LEU A 16 3.444 8.657 5.938 1.00 32.54 H new ATOM 0 HB2 LEU A 16 2.777 10.853 4.917 1.00 74.12 H new ATOM 0 HB3 LEU A 16 3.536 10.354 3.419 1.00 74.12 H new ATOM 0 HG LEU A 16 1.937 8.535 3.153 1.00 10.30 H new ATOM 0 HD11 LEU A 16 0.040 8.282 4.706 1.00 1.03 H new ATOM 0 HD12 LEU A 16 1.598 7.979 5.513 1.00 1.03 H new ATOM 0 HD13 LEU A 16 0.749 9.522 5.767 1.00 1.03 H new ATOM 0 HD21 LEU A 16 -0.104 9.878 2.828 1.00 55.24 H new ATOM 0 HD22 LEU A 16 0.599 11.179 3.818 1.00 55.24 H new ATOM 0 HD23 LEU A 16 1.349 10.739 2.265 1.00 55.24 H new ATOM 264 N VAL A 17 5.244 8.291 3.180 1.00 32.31 N ATOM 265 CA VAL A 17 5.780 7.296 2.260 1.00 34.31 C ATOM 266 C VAL A 17 6.396 6.124 3.014 1.00 60.43 C ATOM 267 O VAL A 17 6.056 4.968 2.769 1.00 73.05 O ATOM 268 CB VAL A 17 6.843 7.908 1.329 1.00 1.54 C ATOM 269 CG1 VAL A 17 7.354 6.870 0.342 1.00 63.24 C ATOM 270 CG2 VAL A 17 6.278 9.117 0.598 1.00 32.31 C ATOM 0 H VAL A 17 5.519 9.251 2.971 1.00 32.31 H new ATOM 0 HA VAL A 17 4.944 6.938 1.660 1.00 34.31 H new ATOM 0 HB VAL A 17 7.684 8.239 1.938 1.00 1.54 H new ATOM 0 HG11 VAL A 17 8.104 7.323 -0.306 1.00 63.24 H new ATOM 0 HG12 VAL A 17 7.800 6.038 0.887 1.00 63.24 H new ATOM 0 HG13 VAL A 17 6.525 6.504 -0.263 1.00 63.24 H new ATOM 0 HG21 VAL A 17 7.043 9.537 -0.056 1.00 32.31 H new ATOM 0 HG22 VAL A 17 5.418 8.812 0.001 1.00 32.31 H new ATOM 0 HG23 VAL A 17 5.968 9.869 1.324 1.00 32.31 H new ATOM 280 N ASN A 18 7.304 6.431 3.936 1.00 54.31 N ATOM 281 CA ASN A 18 7.969 5.402 4.727 1.00 3.14 C ATOM 282 C ASN A 18 6.954 4.417 5.299 1.00 41.51 C ATOM 283 O ASN A 18 7.039 3.214 5.057 1.00 53.24 O ATOM 284 CB ASN A 18 8.771 6.042 5.863 1.00 70.21 C ATOM 285 CG ASN A 18 10.220 5.595 5.871 1.00 20.10 C ATOM 286 OD1 ASN A 18 10.519 4.417 5.672 1.00 25.41 O ATOM 287 ND2 ASN A 18 11.128 6.535 6.101 1.00 33.52 N ATOM 0 H ASN A 18 7.596 7.384 4.153 1.00 54.31 H new ATOM 0 HA ASN A 18 8.649 4.857 4.072 1.00 3.14 H new ATOM 0 HB2 ASN A 18 8.729 7.127 5.767 1.00 70.21 H new ATOM 0 HB3 ASN A 18 8.310 5.788 6.817 1.00 70.21 H new ATOM 0 HD21 ASN A 18 12.119 6.294 6.118 1.00 33.52 H new ATOM 0 HD22 ASN A 18 10.835 7.499 6.261 1.00 33.52 H new ATOM 294 N GLU A 19 5.995 4.937 6.059 1.00 42.31 N ATOM 295 CA GLU A 19 4.965 4.101 6.666 1.00 32.30 C ATOM 296 C GLU A 19 4.363 3.149 5.637 1.00 32.42 C ATOM 297 O GLU A 19 4.279 1.942 5.867 1.00 63.12 O ATOM 298 CB GLU A 19 3.864 4.972 7.276 1.00 30.11 C ATOM 299 CG GLU A 19 4.333 5.809 8.452 1.00 15.51 C ATOM 300 CD GLU A 19 4.267 5.058 9.767 1.00 51.41 C ATOM 301 OE1 GLU A 19 4.033 3.831 9.738 1.00 1.02 O ATOM 302 OE2 GLU A 19 4.450 5.697 10.825 1.00 64.31 O ATOM 0 H GLU A 19 5.910 5.932 6.269 1.00 42.31 H new ATOM 0 HA GLU A 19 5.430 3.510 7.455 1.00 32.30 H new ATOM 0 HB2 GLU A 19 3.467 5.633 6.506 1.00 30.11 H new ATOM 0 HB3 GLU A 19 3.044 4.332 7.601 1.00 30.11 H new ATOM 0 HG2 GLU A 19 5.358 6.135 8.275 1.00 15.51 H new ATOM 0 HG3 GLU A 19 3.720 6.708 8.520 1.00 15.51 H new ATOM 309 N ILE A 20 3.944 3.699 4.502 1.00 53.14 N ATOM 310 CA ILE A 20 3.350 2.898 3.439 1.00 11.21 C ATOM 311 C ILE A 20 4.196 1.666 3.140 1.00 44.22 C ATOM 312 O ILE A 20 3.675 0.554 3.020 1.00 12.12 O ATOM 313 CB ILE A 20 3.183 3.717 2.146 1.00 72.34 C ATOM 314 CG1 ILE A 20 2.267 4.917 2.390 1.00 21.45 C ATOM 315 CG2 ILE A 20 2.628 2.840 1.032 1.00 55.32 C ATOM 316 CD1 ILE A 20 0.849 4.533 2.756 1.00 65.22 C ATOM 0 H ILE A 20 4.005 4.696 4.295 1.00 53.14 H new ATOM 0 HA ILE A 20 2.368 2.584 3.792 1.00 11.21 H new ATOM 0 HB ILE A 20 4.161 4.087 1.840 1.00 72.34 H new ATOM 0 HG12 ILE A 20 2.687 5.527 3.189 1.00 21.45 H new ATOM 0 HG13 ILE A 20 2.247 5.536 1.493 1.00 21.45 H new ATOM 0 HG21 ILE A 20 2.515 3.433 0.124 1.00 55.32 H new ATOM 0 HG22 ILE A 20 3.314 2.014 0.843 1.00 55.32 H new ATOM 0 HG23 ILE A 20 1.657 2.444 1.330 1.00 55.32 H new ATOM 0 HD11 ILE A 20 0.257 5.435 2.914 1.00 65.22 H new ATOM 0 HD12 ILE A 20 0.410 3.948 1.948 1.00 65.22 H new ATOM 0 HD13 ILE A 20 0.857 3.939 3.670 1.00 65.22 H new ATOM 328 N LEU A 21 5.504 1.866 3.024 1.00 45.33 N ATOM 329 CA LEU A 21 6.424 0.770 2.743 1.00 2.02 C ATOM 330 C LEU A 21 6.158 -0.416 3.664 1.00 62.13 C ATOM 331 O LEU A 21 6.019 -1.550 3.208 1.00 71.20 O ATOM 332 CB LEU A 21 7.872 1.239 2.902 1.00 40.31 C ATOM 333 CG LEU A 21 8.221 2.575 2.245 1.00 35.11 C ATOM 334 CD1 LEU A 21 9.716 2.837 2.331 1.00 10.13 C ATOM 335 CD2 LEU A 21 7.756 2.593 0.796 1.00 24.11 C ATOM 0 H LEU A 21 5.951 2.778 3.120 1.00 45.33 H new ATOM 0 HA LEU A 21 6.263 0.450 1.714 1.00 2.02 H new ATOM 0 HB2 LEU A 21 8.095 1.311 3.967 1.00 40.31 H new ATOM 0 HB3 LEU A 21 8.528 0.472 2.491 1.00 40.31 H new ATOM 0 HG LEU A 21 7.703 3.370 2.782 1.00 35.11 H new ATOM 0 HD11 LEU A 21 9.946 3.792 1.858 1.00 10.13 H new ATOM 0 HD12 LEU A 21 10.020 2.867 3.377 1.00 10.13 H new ATOM 0 HD13 LEU A 21 10.255 2.040 1.819 1.00 10.13 H new ATOM 0 HD21 LEU A 21 8.012 3.551 0.344 1.00 24.11 H new ATOM 0 HD22 LEU A 21 8.246 1.789 0.247 1.00 24.11 H new ATOM 0 HD23 LEU A 21 6.676 2.452 0.759 1.00 24.11 H new ATOM 347 N ASN A 22 6.085 -0.144 4.964 1.00 52.15 N ATOM 348 CA ASN A 22 5.834 -1.189 5.949 1.00 73.20 C ATOM 349 C ASN A 22 4.645 -2.053 5.537 1.00 53.35 C ATOM 350 O ASN A 22 4.775 -3.264 5.368 1.00 72.52 O ATOM 351 CB ASN A 22 5.574 -0.570 7.324 1.00 12.03 C ATOM 352 CG ASN A 22 6.707 -0.831 8.299 1.00 24.35 C ATOM 353 OD1 ASN A 22 6.638 -1.752 9.113 1.00 52.41 O ATOM 354 ND2 ASN A 22 7.754 -0.019 8.221 1.00 14.23 N ATOM 0 H ASN A 22 6.196 0.790 5.358 1.00 52.15 H new ATOM 0 HA ASN A 22 6.720 -1.822 6.003 1.00 73.20 H new ATOM 0 HB2 ASN A 22 5.433 0.505 7.215 1.00 12.03 H new ATOM 0 HB3 ASN A 22 4.647 -0.973 7.732 1.00 12.03 H new ATOM 0 HD21 ASN A 22 8.545 -0.145 8.852 1.00 14.23 H new ATOM 0 HD22 ASN A 22 7.767 0.731 7.530 1.00 14.23 H new ATOM 361 N HIS A 23 3.489 -1.420 5.374 1.00 23.14 N ATOM 362 CA HIS A 23 2.278 -2.128 4.979 1.00 53.21 C ATOM 363 C HIS A 23 2.538 -3.015 3.763 1.00 43.30 C ATOM 364 O HIS A 23 2.334 -4.226 3.813 1.00 0.43 O ATOM 365 CB HIS A 23 1.157 -1.136 4.669 1.00 4.25 C ATOM 366 CG HIS A 23 0.891 -0.166 5.779 1.00 41.42 C ATOM 367 ND1 HIS A 23 1.550 1.039 5.901 1.00 11.24 N ATOM 368 CD2 HIS A 23 0.031 -0.230 6.823 1.00 12.01 C ATOM 369 CE1 HIS A 23 1.107 1.675 6.971 1.00 23.04 C ATOM 370 NE2 HIS A 23 0.184 0.926 7.549 1.00 34.22 N ATOM 0 H HIS A 23 3.365 -0.417 5.510 1.00 23.14 H new ATOM 0 HA HIS A 23 1.972 -2.762 5.811 1.00 53.21 H new ATOM 0 HB2 HIS A 23 1.413 -0.581 3.766 1.00 4.25 H new ATOM 0 HB3 HIS A 23 0.243 -1.689 4.454 1.00 4.25 H new ATOM 0 HD2 HIS A 23 -0.649 -1.040 7.044 1.00 12.01 H new ATOM 0 HE1 HIS A 23 1.442 2.642 7.315 1.00 23.04 H new ATOM 0 HE2 HIS A 23 -0.331 1.167 8.396 1.00 34.22 H new ATOM 378 N MET A 24 2.990 -2.400 2.675 1.00 3.41 N ATOM 379 CA MET A 24 3.279 -3.132 1.449 1.00 63.31 C ATOM 380 C MET A 24 4.135 -4.363 1.739 1.00 3.03 C ATOM 381 O MET A 24 3.753 -5.488 1.417 1.00 25.42 O ATOM 382 CB MET A 24 3.992 -2.226 0.443 1.00 71.25 C ATOM 383 CG MET A 24 3.244 -0.936 0.151 1.00 74.33 C ATOM 384 SD MET A 24 2.473 -0.935 -1.479 1.00 30.34 S ATOM 385 CE MET A 24 0.744 -0.788 -1.035 1.00 33.52 C ATOM 0 H MET A 24 3.164 -1.397 2.618 1.00 3.41 H new ATOM 0 HA MET A 24 2.332 -3.462 1.021 1.00 63.31 H new ATOM 0 HB2 MET A 24 4.984 -1.983 0.824 1.00 71.25 H new ATOM 0 HB3 MET A 24 4.134 -2.773 -0.489 1.00 71.25 H new ATOM 0 HG2 MET A 24 2.478 -0.785 0.911 1.00 74.33 H new ATOM 0 HG3 MET A 24 3.935 -0.096 0.223 1.00 74.33 H new ATOM 0 HE1 MET A 24 0.136 -0.774 -1.940 1.00 33.52 H new ATOM 0 HE2 MET A 24 0.454 -1.637 -0.416 1.00 33.52 H new ATOM 0 HE3 MET A 24 0.589 0.136 -0.479 1.00 33.52 H new ATOM 395 N LYS A 25 5.293 -4.141 2.350 1.00 41.45 N ATOM 396 CA LYS A 25 6.202 -5.230 2.685 1.00 31.20 C ATOM 397 C LYS A 25 5.456 -6.368 3.374 1.00 50.54 C ATOM 398 O LYS A 25 5.573 -7.528 2.976 1.00 20.33 O ATOM 399 CB LYS A 25 7.329 -4.722 3.589 1.00 61.01 C ATOM 400 CG LYS A 25 8.192 -3.652 2.944 1.00 25.24 C ATOM 401 CD LYS A 25 8.804 -2.728 3.983 1.00 53.03 C ATOM 402 CE LYS A 25 10.216 -3.161 4.349 1.00 43.12 C ATOM 403 NZ LYS A 25 10.821 -2.268 5.377 1.00 63.34 N ATOM 0 H LYS A 25 5.625 -3.216 2.624 1.00 41.45 H new ATOM 0 HA LYS A 25 6.632 -5.610 1.758 1.00 31.20 H new ATOM 0 HB2 LYS A 25 6.896 -4.323 4.506 1.00 61.01 H new ATOM 0 HB3 LYS A 25 7.961 -5.563 3.875 1.00 61.01 H new ATOM 0 HG2 LYS A 25 8.985 -4.124 2.363 1.00 25.24 H new ATOM 0 HG3 LYS A 25 7.590 -3.069 2.247 1.00 25.24 H new ATOM 0 HD2 LYS A 25 8.823 -1.708 3.599 1.00 53.03 H new ATOM 0 HD3 LYS A 25 8.181 -2.720 4.877 1.00 53.03 H new ATOM 0 HE2 LYS A 25 10.197 -4.185 4.723 1.00 43.12 H new ATOM 0 HE3 LYS A 25 10.839 -3.160 3.455 1.00 43.12 H new ATOM 0 HZ1 LYS A 25 11.783 -2.596 5.599 1.00 63.34 H new ATOM 0 HZ2 LYS A 25 10.863 -1.296 5.011 1.00 63.34 H new ATOM 0 HZ3 LYS A 25 10.240 -2.288 6.240 1.00 63.34 H new ATOM 417 N ARG A 26 4.693 -6.030 4.408 1.00 72.20 N ATOM 418 CA ARG A 26 3.929 -7.025 5.151 1.00 4.03 C ATOM 419 C ARG A 26 3.156 -7.936 4.202 1.00 71.14 C ATOM 420 O ARG A 26 3.142 -9.154 4.370 1.00 43.44 O ATOM 421 CB ARG A 26 2.963 -6.338 6.118 1.00 63.34 C ATOM 422 CG ARG A 26 2.293 -7.294 7.090 1.00 42.03 C ATOM 423 CD ARG A 26 1.011 -7.872 6.511 1.00 42.31 C ATOM 424 NE ARG A 26 0.083 -8.297 7.555 1.00 33.43 N ATOM 425 CZ ARG A 26 -1.216 -8.497 7.348 1.00 52.24 C ATOM 426 NH1 ARG A 26 -1.733 -8.310 6.141 1.00 51.01 N ATOM 427 NH2 ARG A 26 -1.996 -8.883 8.347 1.00 61.23 N ATOM 0 H ARG A 26 4.587 -5.075 4.750 1.00 72.20 H new ATOM 0 HA ARG A 26 4.630 -7.635 5.721 1.00 4.03 H new ATOM 0 HB2 ARG A 26 3.505 -5.580 6.683 1.00 63.34 H new ATOM 0 HB3 ARG A 26 2.195 -5.819 5.544 1.00 63.34 H new ATOM 0 HG2 ARG A 26 2.979 -8.104 7.336 1.00 42.03 H new ATOM 0 HG3 ARG A 26 2.070 -6.771 8.020 1.00 42.03 H new ATOM 0 HD2 ARG A 26 0.529 -7.125 5.880 1.00 42.31 H new ATOM 0 HD3 ARG A 26 1.252 -8.722 5.872 1.00 42.31 H new ATOM 0 HE ARG A 26 0.451 -8.449 8.494 1.00 33.43 H new ATOM 0 HH11 ARG A 26 -1.135 -8.013 5.370 1.00 51.01 H new ATOM 0 HH12 ARG A 26 -2.729 -8.464 5.983 1.00 51.01 H new ATOM 0 HH21 ARG A 26 -1.601 -9.027 9.276 1.00 61.23 H new ATOM 0 HH22 ARG A 26 -2.992 -9.036 8.187 1.00 61.23 H new ATOM 441 N ALA A 27 2.514 -7.336 3.206 1.00 22.50 N ATOM 442 CA ALA A 27 1.739 -8.093 2.230 1.00 1.32 C ATOM 443 C ALA A 27 2.583 -9.191 1.592 1.00 40.21 C ATOM 444 O ALA A 27 2.147 -10.337 1.477 1.00 0.33 O ATOM 445 CB ALA A 27 1.183 -7.164 1.161 1.00 25.04 C ATOM 0 H ALA A 27 2.515 -6.328 3.053 1.00 22.50 H new ATOM 0 HA ALA A 27 0.907 -8.566 2.752 1.00 1.32 H new ATOM 0 HB1 ALA A 27 0.607 -7.743 0.439 1.00 25.04 H new ATOM 0 HB2 ALA A 27 0.538 -6.419 1.626 1.00 25.04 H new ATOM 0 HB3 ALA A 27 2.006 -6.663 0.650 1.00 25.04 H new ATOM 451 N THR A 28 3.795 -8.834 1.178 1.00 74.21 N ATOM 452 CA THR A 28 4.699 -9.787 0.548 1.00 65.31 C ATOM 453 C THR A 28 5.010 -10.949 1.485 1.00 70.51 C ATOM 454 O THR A 28 5.398 -12.030 1.040 1.00 73.24 O ATOM 455 CB THR A 28 6.020 -9.116 0.126 1.00 71.03 C ATOM 456 OG1 THR A 28 5.800 -7.724 -0.134 1.00 65.24 O ATOM 457 CG2 THR A 28 6.595 -9.783 -1.114 1.00 62.14 C ATOM 0 H THR A 28 4.173 -7.891 1.268 1.00 74.21 H new ATOM 0 HA THR A 28 4.192 -10.164 -0.341 1.00 65.31 H new ATOM 0 HB THR A 28 6.734 -9.226 0.942 1.00 71.03 H new ATOM 0 HG1 THR A 28 6.644 -7.303 -0.400 1.00 65.24 H new ATOM 0 HG21 THR A 28 7.527 -9.292 -1.392 1.00 62.14 H new ATOM 0 HG22 THR A 28 6.788 -10.835 -0.905 1.00 62.14 H new ATOM 0 HG23 THR A 28 5.883 -9.701 -1.935 1.00 62.14 H new ATOM 465 N GLN A 29 4.837 -10.719 2.783 1.00 65.35 N ATOM 466 CA GLN A 29 5.100 -11.748 3.781 1.00 61.13 C ATOM 467 C GLN A 29 3.954 -12.754 3.843 1.00 3.24 C ATOM 468 O GLN A 29 4.074 -13.811 4.464 1.00 35.24 O ATOM 469 CB GLN A 29 5.310 -11.113 5.157 1.00 62.45 C ATOM 470 CG GLN A 29 6.248 -9.917 5.136 1.00 23.35 C ATOM 471 CD GLN A 29 7.493 -10.164 4.308 1.00 12.21 C ATOM 472 OE1 GLN A 29 8.014 -11.280 4.270 1.00 14.32 O ATOM 473 NE2 GLN A 29 7.977 -9.124 3.640 1.00 23.51 N ATOM 0 H GLN A 29 4.516 -9.830 3.167 1.00 65.35 H new ATOM 0 HA GLN A 29 6.008 -12.276 3.489 1.00 61.13 H new ATOM 0 HB2 GLN A 29 4.345 -10.801 5.555 1.00 62.45 H new ATOM 0 HB3 GLN A 29 5.708 -11.865 5.838 1.00 62.45 H new ATOM 0 HG2 GLN A 29 5.718 -9.052 4.738 1.00 23.35 H new ATOM 0 HG3 GLN A 29 6.539 -9.671 6.157 1.00 23.35 H new ATOM 0 HE21 GLN A 29 7.513 -8.218 3.701 1.00 23.51 H new ATOM 0 HE22 GLN A 29 8.813 -9.231 3.066 1.00 23.51 H new ATOM 482 N ILE A 30 2.842 -12.417 3.196 1.00 60.12 N ATOM 483 CA ILE A 30 1.676 -13.289 3.178 1.00 73.31 C ATOM 484 C ILE A 30 1.077 -13.377 1.779 1.00 34.42 C ATOM 485 O ILE A 30 -0.028 -12.900 1.519 1.00 40.31 O ATOM 486 CB ILE A 30 0.592 -12.803 4.159 1.00 41.10 C ATOM 487 CG1 ILE A 30 1.187 -12.615 5.556 1.00 41.12 C ATOM 488 CG2 ILE A 30 -0.567 -13.786 4.199 1.00 75.45 C ATOM 489 CD1 ILE A 30 0.239 -11.951 6.531 1.00 74.21 C ATOM 0 H ILE A 30 2.726 -11.546 2.678 1.00 60.12 H new ATOM 0 HA ILE A 30 2.017 -14.277 3.488 1.00 73.31 H new ATOM 0 HB ILE A 30 0.214 -11.841 3.812 1.00 41.10 H new ATOM 0 HG12 ILE A 30 1.480 -13.588 5.951 1.00 41.12 H new ATOM 0 HG13 ILE A 30 2.094 -12.016 5.478 1.00 41.12 H new ATOM 0 HG21 ILE A 30 -1.324 -13.428 4.897 1.00 75.45 H new ATOM 0 HG22 ILE A 30 -1.003 -13.875 3.204 1.00 75.45 H new ATOM 0 HG23 ILE A 30 -0.206 -14.761 4.525 1.00 75.45 H new ATOM 0 HD11 ILE A 30 0.726 -11.850 7.501 1.00 74.21 H new ATOM 0 HD12 ILE A 30 -0.035 -10.964 6.158 1.00 74.21 H new ATOM 0 HD13 ILE A 30 -0.658 -12.560 6.638 1.00 74.21 H new ATOM 501 N PRO A 31 1.821 -13.999 0.854 1.00 72.52 N ATOM 502 CA PRO A 31 1.383 -14.166 -0.536 1.00 53.23 C ATOM 503 C PRO A 31 0.224 -15.148 -0.664 1.00 54.22 C ATOM 504 O PRO A 31 -0.255 -15.416 -1.765 1.00 65.33 O ATOM 505 CB PRO A 31 2.628 -14.713 -1.237 1.00 54.22 C ATOM 506 CG PRO A 31 3.407 -15.384 -0.160 1.00 44.44 C ATOM 507 CD PRO A 31 3.148 -14.592 1.093 1.00 35.03 C ATOM 0 HA PRO A 31 1.013 -13.233 -0.962 1.00 53.23 H new ATOM 0 HB2 PRO A 31 2.361 -15.414 -2.028 1.00 54.22 H new ATOM 0 HB3 PRO A 31 3.204 -13.913 -1.702 1.00 54.22 H new ATOM 0 HG2 PRO A 31 3.092 -16.421 -0.039 1.00 44.44 H new ATOM 0 HG3 PRO A 31 4.470 -15.400 -0.399 1.00 44.44 H new ATOM 0 HD2 PRO A 31 3.150 -15.228 1.978 1.00 35.03 H new ATOM 0 HD3 PRO A 31 3.908 -13.826 1.249 1.00 35.03 H new ATOM 515 N SER A 32 -0.222 -15.681 0.470 1.00 31.43 N ATOM 516 CA SER A 32 -1.324 -16.637 0.482 1.00 72.31 C ATOM 517 C SER A 32 -2.500 -16.123 -0.344 1.00 44.03 C ATOM 518 O SER A 32 -3.159 -16.889 -1.046 1.00 41.51 O ATOM 519 CB SER A 32 -1.773 -16.909 1.920 1.00 73.51 C ATOM 520 OG SER A 32 -2.990 -17.635 1.944 1.00 71.31 O ATOM 0 H SER A 32 0.162 -15.467 1.391 1.00 31.43 H new ATOM 0 HA SER A 32 -0.972 -17.567 0.037 1.00 72.31 H new ATOM 0 HB2 SER A 32 -1.000 -17.470 2.446 1.00 73.51 H new ATOM 0 HB3 SER A 32 -1.898 -15.965 2.450 1.00 73.51 H new ATOM 0 HG SER A 32 -3.255 -17.798 2.873 1.00 71.31 H new ATOM 526 N TYR A 33 -2.755 -14.823 -0.250 1.00 50.20 N ATOM 527 CA TYR A 33 -3.852 -14.207 -0.985 1.00 33.21 C ATOM 528 C TYR A 33 -3.827 -14.621 -2.453 1.00 12.42 C ATOM 529 O TYR A 33 -4.859 -14.646 -3.122 1.00 1.02 O ATOM 530 CB TYR A 33 -3.776 -12.681 -0.873 1.00 73.41 C ATOM 531 CG TYR A 33 -2.481 -12.102 -1.395 1.00 23.04 C ATOM 532 CD1 TYR A 33 -2.230 -12.028 -2.759 1.00 33.14 C ATOM 533 CD2 TYR A 33 -1.509 -11.625 -0.524 1.00 74.24 C ATOM 534 CE1 TYR A 33 -1.048 -11.498 -3.242 1.00 21.44 C ATOM 535 CE2 TYR A 33 -0.325 -11.092 -0.996 1.00 75.45 C ATOM 536 CZ TYR A 33 -0.100 -11.032 -2.355 1.00 32.15 C ATOM 537 OH TYR A 33 1.079 -10.503 -2.832 1.00 24.12 O ATOM 0 H TYR A 33 -2.217 -14.176 0.327 1.00 50.20 H new ATOM 0 HA TYR A 33 -4.788 -14.552 -0.545 1.00 33.21 H new ATOM 0 HB2 TYR A 33 -4.609 -12.242 -1.423 1.00 73.41 H new ATOM 0 HB3 TYR A 33 -3.898 -12.395 0.172 1.00 73.41 H new ATOM 0 HD1 TYR A 33 -2.972 -12.391 -3.455 1.00 33.14 H new ATOM 0 HD2 TYR A 33 -1.682 -11.672 0.541 1.00 74.24 H new ATOM 0 HE1 TYR A 33 -0.868 -11.449 -4.306 1.00 21.44 H new ATOM 0 HE2 TYR A 33 0.419 -10.725 -0.305 1.00 75.45 H new ATOM 0 HH TYR A 33 1.639 -10.219 -2.079 1.00 24.12 H new ATOM 547 N LYS A 34 -2.636 -14.945 -2.948 1.00 52.11 N ATOM 548 CA LYS A 34 -2.472 -15.362 -4.337 1.00 3.42 C ATOM 549 C LYS A 34 -3.497 -16.430 -4.708 1.00 73.01 C ATOM 550 O LYS A 34 -3.953 -16.496 -5.850 1.00 22.13 O ATOM 551 CB LYS A 34 -1.057 -15.896 -4.567 1.00 63.33 C ATOM 552 CG LYS A 34 -0.022 -14.804 -4.773 1.00 15.43 C ATOM 553 CD LYS A 34 1.373 -15.281 -4.404 1.00 43.12 C ATOM 554 CE LYS A 34 2.099 -15.865 -5.606 1.00 43.02 C ATOM 555 NZ LYS A 34 2.837 -14.821 -6.371 1.00 23.20 N ATOM 0 H LYS A 34 -1.771 -14.927 -2.408 1.00 52.11 H new ATOM 0 HA LYS A 34 -2.633 -14.492 -4.973 1.00 3.42 H new ATOM 0 HB2 LYS A 34 -0.764 -16.506 -3.712 1.00 63.33 H new ATOM 0 HB3 LYS A 34 -1.062 -16.550 -5.439 1.00 63.33 H new ATOM 0 HG2 LYS A 34 -0.034 -14.482 -5.814 1.00 15.43 H new ATOM 0 HG3 LYS A 34 -0.283 -13.936 -4.168 1.00 15.43 H new ATOM 0 HD2 LYS A 34 1.948 -14.448 -4.000 1.00 43.12 H new ATOM 0 HD3 LYS A 34 1.305 -16.033 -3.618 1.00 43.12 H new ATOM 0 HE2 LYS A 34 2.798 -16.631 -5.271 1.00 43.02 H new ATOM 0 HE3 LYS A 34 1.379 -16.355 -6.262 1.00 43.02 H new ATOM 0 HZ1 LYS A 34 3.318 -15.260 -7.182 1.00 23.20 H new ATOM 0 HZ2 LYS A 34 2.167 -14.103 -6.713 1.00 23.20 H new ATOM 0 HZ3 LYS A 34 3.542 -14.371 -5.753 1.00 23.20 H new ATOM 569 N LYS A 35 -3.854 -17.264 -3.738 1.00 13.34 N ATOM 570 CA LYS A 35 -4.826 -18.328 -3.963 1.00 43.34 C ATOM 571 C LYS A 35 -6.228 -17.876 -3.564 1.00 44.33 C ATOM 572 O LYS A 35 -7.220 -18.302 -4.157 1.00 23.50 O ATOM 573 CB LYS A 35 -4.438 -19.578 -3.171 1.00 14.20 C ATOM 574 CG LYS A 35 -5.608 -20.500 -2.876 1.00 53.30 C ATOM 575 CD LYS A 35 -5.175 -21.955 -2.839 1.00 71.33 C ATOM 576 CE LYS A 35 -4.443 -22.286 -1.547 1.00 62.34 C ATOM 577 NZ LYS A 35 -5.387 -22.513 -0.417 1.00 42.33 N ATOM 0 H LYS A 35 -3.485 -17.224 -2.788 1.00 13.34 H new ATOM 0 HA LYS A 35 -4.828 -18.566 -5.027 1.00 43.34 H new ATOM 0 HB2 LYS A 35 -3.682 -20.131 -3.729 1.00 14.20 H new ATOM 0 HB3 LYS A 35 -3.980 -19.274 -2.230 1.00 14.20 H new ATOM 0 HG2 LYS A 35 -6.055 -20.228 -1.920 1.00 53.30 H new ATOM 0 HG3 LYS A 35 -6.378 -20.368 -3.636 1.00 53.30 H new ATOM 0 HD2 LYS A 35 -6.049 -22.599 -2.938 1.00 71.33 H new ATOM 0 HD3 LYS A 35 -4.527 -22.165 -3.690 1.00 71.33 H new ATOM 0 HE2 LYS A 35 -3.832 -23.176 -1.694 1.00 62.34 H new ATOM 0 HE3 LYS A 35 -3.764 -21.471 -1.295 1.00 62.34 H new ATOM 0 HZ1 LYS A 35 -4.849 -22.736 0.445 1.00 42.33 H new ATOM 0 HZ2 LYS A 35 -5.953 -21.655 -0.260 1.00 42.33 H new ATOM 0 HZ3 LYS A 35 -6.018 -23.307 -0.646 1.00 42.33 H new