USER MOD reduce.3.24.130724 H: found=0, std=0, add=293, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 293 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 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 4 GLN : amide:sc= 0.624 K(o=0.62,f=-0.046) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0.00705 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ -164:sc= 3.07 (180deg=2.76) USER MOD Single : A 21 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0286) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= 0.00437 X(o=0.0044,f=-0.081) USER MOD Single : A 32 THR OG1 : rot -158:sc= 0.785 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 23.298 -7.312 -1.179 1.00 0.00 N ATOM 2 CA GLY A 1 23.685 -5.973 -0.697 1.00 0.00 C ATOM 3 C GLY A 1 22.460 -5.102 -0.452 1.00 0.00 C ATOM 4 O GLY A 1 21.670 -5.375 0.457 1.00 0.00 O ATOM 0 H1 GLY A 1 24.152 -7.884 -1.338 1.00 0.00 H new ATOM 0 H2 GLY A 1 22.697 -7.776 -0.468 1.00 0.00 H new ATOM 0 H3 GLY A 1 22.772 -7.221 -2.071 1.00 0.00 H new ATOM 0 HA2 GLY A 1 24.258 -6.067 0.225 1.00 0.00 H new ATOM 0 HA3 GLY A 1 24.335 -5.494 -1.429 1.00 0.00 H new ATOM 10 N SER A 2 22.301 -4.033 -1.239 1.00 0.00 N ATOM 11 CA SER A 2 21.173 -3.107 -1.152 1.00 0.00 C ATOM 12 C SER A 2 19.835 -3.834 -1.369 1.00 0.00 C ATOM 13 O SER A 2 19.763 -4.818 -2.112 1.00 0.00 O ATOM 14 CB SER A 2 21.363 -1.997 -2.196 1.00 0.00 C ATOM 15 OG SER A 2 22.668 -1.440 -2.108 1.00 0.00 O ATOM 0 H SER A 2 22.969 -3.784 -1.969 1.00 0.00 H new ATOM 0 HA SER A 2 21.144 -2.672 -0.153 1.00 0.00 H new ATOM 0 HB2 SER A 2 21.201 -2.400 -3.196 1.00 0.00 H new ATOM 0 HB3 SER A 2 20.618 -1.216 -2.043 1.00 0.00 H new ATOM 0 HG SER A 2 22.769 -0.736 -2.782 1.00 0.00 H new ATOM 21 N GLY A 3 18.770 -3.331 -0.744 1.00 0.00 N ATOM 22 CA GLY A 3 17.423 -3.878 -0.839 1.00 0.00 C ATOM 23 C GLY A 3 16.468 -3.099 0.059 1.00 0.00 C ATOM 24 O GLY A 3 16.846 -2.068 0.622 1.00 0.00 O ATOM 0 H GLY A 3 18.826 -2.509 -0.142 1.00 0.00 H new ATOM 0 HA2 GLY A 3 17.078 -3.834 -1.872 1.00 0.00 H new ATOM 0 HA3 GLY A 3 17.429 -4.929 -0.549 1.00 0.00 H new ATOM 28 N GLN A 4 15.233 -3.595 0.186 1.00 0.00 N ATOM 29 CA GLN A 4 14.168 -3.115 1.075 1.00 0.00 C ATOM 30 C GLN A 4 13.651 -1.694 0.775 1.00 0.00 C ATOM 31 O GLN A 4 12.633 -1.307 1.353 1.00 0.00 O ATOM 32 CB GLN A 4 14.605 -3.332 2.546 1.00 0.00 C ATOM 33 CG GLN A 4 13.548 -3.107 3.645 1.00 0.00 C ATOM 34 CD GLN A 4 12.280 -3.940 3.455 1.00 0.00 C ATOM 35 OE1 GLN A 4 12.158 -5.052 3.967 1.00 0.00 O ATOM 36 NE2 GLN A 4 11.307 -3.425 2.719 1.00 0.00 N ATOM 0 H GLN A 4 14.930 -4.397 -0.367 1.00 0.00 H new ATOM 0 HA GLN A 4 13.280 -3.716 0.878 1.00 0.00 H new ATOM 0 HB2 GLN A 4 14.975 -4.353 2.639 1.00 0.00 H new ATOM 0 HB3 GLN A 4 15.446 -2.669 2.748 1.00 0.00 H new ATOM 0 HG2 GLN A 4 13.987 -3.345 4.614 1.00 0.00 H new ATOM 0 HG3 GLN A 4 13.279 -2.051 3.668 1.00 0.00 H new ATOM 0 HE21 GLN A 4 11.419 -2.502 2.299 1.00 0.00 H new ATOM 0 HE22 GLN A 4 10.446 -3.951 2.572 1.00 0.00 H new ATOM 45 N VAL A 5 14.295 -0.917 -0.103 1.00 0.00 N ATOM 46 CA VAL A 5 13.945 0.470 -0.395 1.00 0.00 C ATOM 47 C VAL A 5 12.457 0.617 -0.747 1.00 0.00 C ATOM 48 O VAL A 5 11.893 -0.228 -1.449 1.00 0.00 O ATOM 49 CB VAL A 5 14.869 1.030 -1.501 1.00 0.00 C ATOM 50 CG1 VAL A 5 16.352 0.986 -1.095 1.00 0.00 C ATOM 51 CG2 VAL A 5 14.716 0.330 -2.860 1.00 0.00 C ATOM 0 H VAL A 5 15.095 -1.248 -0.642 1.00 0.00 H new ATOM 0 HA VAL A 5 14.104 1.065 0.505 1.00 0.00 H new ATOM 0 HB VAL A 5 14.543 2.064 -1.617 1.00 0.00 H new ATOM 0 HG11 VAL A 5 16.963 1.389 -1.903 1.00 0.00 H new ATOM 0 HG12 VAL A 5 16.501 1.583 -0.195 1.00 0.00 H new ATOM 0 HG13 VAL A 5 16.645 -0.045 -0.899 1.00 0.00 H new ATOM 0 HG21 VAL A 5 15.398 0.781 -3.581 1.00 0.00 H new ATOM 0 HG22 VAL A 5 14.951 -0.729 -2.752 1.00 0.00 H new ATOM 0 HG23 VAL A 5 13.691 0.440 -3.213 1.00 0.00 H new ATOM 61 N ARG A 6 11.835 1.713 -0.287 1.00 0.00 N ATOM 62 CA ARG A 6 10.433 2.008 -0.608 1.00 0.00 C ATOM 63 C ARG A 6 10.244 3.385 -1.241 1.00 0.00 C ATOM 64 O ARG A 6 9.372 3.522 -2.100 1.00 0.00 O ATOM 65 CB ARG A 6 9.541 1.896 0.645 1.00 0.00 C ATOM 66 CG ARG A 6 9.698 0.583 1.435 1.00 0.00 C ATOM 67 CD ARG A 6 8.541 0.352 2.419 1.00 0.00 C ATOM 68 NE ARG A 6 8.314 1.494 3.328 1.00 0.00 N ATOM 69 CZ ARG A 6 8.780 1.640 4.577 1.00 0.00 C ATOM 70 NH1 ARG A 6 9.585 0.735 5.124 1.00 0.00 N ATOM 71 NH2 ARG A 6 8.428 2.704 5.288 1.00 0.00 N ATOM 0 H ARG A 6 12.283 2.409 0.309 1.00 0.00 H new ATOM 0 HA ARG A 6 10.132 1.260 -1.342 1.00 0.00 H new ATOM 0 HB2 ARG A 6 9.764 2.732 1.308 1.00 0.00 H new ATOM 0 HB3 ARG A 6 8.499 1.999 0.342 1.00 0.00 H new ATOM 0 HG2 ARG A 6 9.752 -0.253 0.738 1.00 0.00 H new ATOM 0 HG3 ARG A 6 10.640 0.602 1.983 1.00 0.00 H new ATOM 0 HD2 ARG A 6 7.628 0.156 1.857 1.00 0.00 H new ATOM 0 HD3 ARG A 6 8.748 -0.540 3.011 1.00 0.00 H new ATOM 0 HE ARG A 6 7.740 2.255 2.966 1.00 0.00 H new ATOM 0 HH11 ARG A 6 9.860 -0.091 4.592 1.00 0.00 H new ATOM 0 HH12 ARG A 6 9.928 0.866 6.076 1.00 0.00 H new ATOM 0 HH21 ARG A 6 7.807 3.405 4.884 1.00 0.00 H new ATOM 0 HH22 ARG A 6 8.779 2.821 6.239 1.00 0.00 H new ATOM 85 N THR A 7 11.080 4.367 -0.876 1.00 0.00 N ATOM 86 CA THR A 7 10.910 5.785 -1.210 1.00 0.00 C ATOM 87 C THR A 7 9.640 6.337 -0.538 1.00 0.00 C ATOM 88 O THR A 7 8.696 5.613 -0.207 1.00 0.00 O ATOM 89 CB THR A 7 11.009 6.023 -2.737 1.00 0.00 C ATOM 90 OG1 THR A 7 12.104 5.292 -3.267 1.00 0.00 O ATOM 91 CG2 THR A 7 11.250 7.491 -3.108 1.00 0.00 C ATOM 0 H THR A 7 11.919 4.189 -0.323 1.00 0.00 H new ATOM 0 HA THR A 7 11.735 6.366 -0.799 1.00 0.00 H new ATOM 0 HB THR A 7 10.051 5.703 -3.147 1.00 0.00 H new ATOM 0 HG1 THR A 7 12.162 5.444 -4.233 1.00 0.00 H new ATOM 0 HG21 THR A 7 11.309 7.587 -4.192 1.00 0.00 H new ATOM 0 HG22 THR A 7 10.427 8.101 -2.734 1.00 0.00 H new ATOM 0 HG23 THR A 7 12.185 7.830 -2.662 1.00 0.00 H new ATOM 99 N ILE A 8 9.665 7.639 -0.259 1.00 0.00 N ATOM 100 CA ILE A 8 8.676 8.342 0.560 1.00 0.00 C ATOM 101 C ILE A 8 8.298 9.655 -0.146 1.00 0.00 C ATOM 102 O ILE A 8 8.943 10.013 -1.132 1.00 0.00 O ATOM 103 CB ILE A 8 9.224 8.537 2.000 1.00 0.00 C ATOM 104 CG1 ILE A 8 10.233 9.694 2.110 1.00 0.00 C ATOM 105 CG2 ILE A 8 9.873 7.243 2.545 1.00 0.00 C ATOM 106 CD1 ILE A 8 10.518 10.040 3.573 1.00 0.00 C ATOM 0 H ILE A 8 10.399 8.256 -0.608 1.00 0.00 H new ATOM 0 HA ILE A 8 7.761 7.759 0.667 1.00 0.00 H new ATOM 0 HB ILE A 8 8.354 8.790 2.606 1.00 0.00 H new ATOM 0 HG12 ILE A 8 11.162 9.419 1.611 1.00 0.00 H new ATOM 0 HG13 ILE A 8 9.842 10.572 1.595 1.00 0.00 H new ATOM 0 HG21 ILE A 8 10.244 7.419 3.554 1.00 0.00 H new ATOM 0 HG22 ILE A 8 9.131 6.445 2.566 1.00 0.00 H new ATOM 0 HG23 ILE A 8 10.702 6.952 1.899 1.00 0.00 H new ATOM 0 HD11 ILE A 8 11.234 10.861 3.620 1.00 0.00 H new ATOM 0 HD12 ILE A 8 9.591 10.338 4.063 1.00 0.00 H new ATOM 0 HD13 ILE A 8 10.932 9.168 4.079 1.00 0.00 H new ATOM 118 N TRP A 9 7.293 10.384 0.356 1.00 0.00 N ATOM 119 CA TRP A 9 6.886 11.683 -0.197 1.00 0.00 C ATOM 120 C TRP A 9 6.252 12.572 0.892 1.00 0.00 C ATOM 121 O TRP A 9 5.255 13.260 0.659 1.00 0.00 O ATOM 122 CB TRP A 9 5.996 11.464 -1.445 1.00 0.00 C ATOM 123 CG TRP A 9 6.496 12.128 -2.694 1.00 0.00 C ATOM 124 CD1 TRP A 9 6.977 11.482 -3.779 1.00 0.00 C ATOM 125 CD2 TRP A 9 6.619 13.555 -3.000 1.00 0.00 C ATOM 126 NE1 TRP A 9 7.350 12.395 -4.744 1.00 0.00 N ATOM 127 CE2 TRP A 9 7.162 13.692 -4.315 1.00 0.00 C ATOM 128 CE3 TRP A 9 6.347 14.751 -2.297 1.00 0.00 C ATOM 129 CZ2 TRP A 9 7.404 14.944 -4.903 1.00 0.00 C ATOM 130 CZ3 TRP A 9 6.612 16.012 -2.867 1.00 0.00 C ATOM 131 CH2 TRP A 9 7.131 16.111 -4.170 1.00 0.00 C ATOM 0 H TRP A 9 6.738 10.089 1.159 1.00 0.00 H new ATOM 0 HA TRP A 9 7.761 12.237 -0.538 1.00 0.00 H new ATOM 0 HB2 TRP A 9 5.908 10.393 -1.629 1.00 0.00 H new ATOM 0 HB3 TRP A 9 4.994 11.834 -1.229 1.00 0.00 H new ATOM 0 HD1 TRP A 9 7.058 10.409 -3.876 1.00 0.00 H new ATOM 0 HE1 TRP A 9 7.719 12.142 -5.661 1.00 0.00 H new ATOM 0 HE3 TRP A 9 5.928 14.697 -1.303 1.00 0.00 H new ATOM 0 HZ2 TRP A 9 7.796 15.009 -5.907 1.00 0.00 H new ATOM 0 HZ3 TRP A 9 6.415 16.909 -2.299 1.00 0.00 H new ATOM 0 HH2 TRP A 9 7.319 17.081 -4.606 1.00 0.00 H new ATOM 142 N VAL A 10 6.776 12.510 2.121 1.00 0.00 N ATOM 143 CA VAL A 10 6.195 13.218 3.262 1.00 0.00 C ATOM 144 C VAL A 10 6.316 14.742 3.130 1.00 0.00 C ATOM 145 O VAL A 10 7.236 15.273 2.497 1.00 0.00 O ATOM 146 CB VAL A 10 6.771 12.700 4.597 1.00 0.00 C ATOM 147 CG1 VAL A 10 6.303 11.264 4.864 1.00 0.00 C ATOM 148 CG2 VAL A 10 8.300 12.797 4.682 1.00 0.00 C ATOM 0 H VAL A 10 7.610 11.970 2.350 1.00 0.00 H new ATOM 0 HA VAL A 10 5.127 13.000 3.263 1.00 0.00 H new ATOM 0 HB VAL A 10 6.382 13.357 5.374 1.00 0.00 H new ATOM 0 HG11 VAL A 10 6.719 10.916 5.809 1.00 0.00 H new ATOM 0 HG12 VAL A 10 5.214 11.240 4.916 1.00 0.00 H new ATOM 0 HG13 VAL A 10 6.643 10.615 4.057 1.00 0.00 H new ATOM 0 HG21 VAL A 10 8.636 12.416 5.646 1.00 0.00 H new ATOM 0 HG22 VAL A 10 8.747 12.206 3.883 1.00 0.00 H new ATOM 0 HG23 VAL A 10 8.605 13.838 4.577 1.00 0.00 H new ATOM 158 N GLY A 11 5.384 15.436 3.779 1.00 0.00 N ATOM 159 CA GLY A 11 5.311 16.882 3.865 1.00 0.00 C ATOM 160 C GLY A 11 4.020 17.260 4.586 1.00 0.00 C ATOM 161 O GLY A 11 2.985 16.620 4.375 1.00 0.00 O ATOM 0 H GLY A 11 4.625 14.977 4.282 1.00 0.00 H new ATOM 0 HA2 GLY A 11 6.174 17.273 4.404 1.00 0.00 H new ATOM 0 HA3 GLY A 11 5.331 17.322 2.868 1.00 0.00 H new ATOM 165 N GLY A 12 4.083 18.266 5.464 1.00 0.00 N ATOM 166 CA GLY A 12 2.970 18.628 6.338 1.00 0.00 C ATOM 167 C GLY A 12 2.631 17.507 7.327 1.00 0.00 C ATOM 168 O GLY A 12 1.472 17.368 7.721 1.00 0.00 O ATOM 0 H GLY A 12 4.910 18.851 5.586 1.00 0.00 H new ATOM 0 HA2 GLY A 12 3.221 19.534 6.889 1.00 0.00 H new ATOM 0 HA3 GLY A 12 2.093 18.856 5.733 1.00 0.00 H new ATOM 172 N THR A 13 3.625 16.699 7.712 1.00 0.00 N ATOM 173 CA THR A 13 3.470 15.487 8.509 1.00 0.00 C ATOM 174 C THR A 13 4.650 15.405 9.500 1.00 0.00 C ATOM 175 O THR A 13 5.505 14.523 9.362 1.00 0.00 O ATOM 176 CB THR A 13 3.370 14.276 7.554 1.00 0.00 C ATOM 177 OG1 THR A 13 4.337 14.358 6.517 1.00 0.00 O ATOM 178 CG2 THR A 13 1.997 14.149 6.889 1.00 0.00 C ATOM 0 H THR A 13 4.597 16.883 7.464 1.00 0.00 H new ATOM 0 HA THR A 13 2.555 15.494 9.101 1.00 0.00 H new ATOM 0 HB THR A 13 3.544 13.403 8.183 1.00 0.00 H new ATOM 0 HG1 THR A 13 4.252 13.579 5.929 1.00 0.00 H new ATOM 0 HG21 THR A 13 1.990 13.280 6.231 1.00 0.00 H new ATOM 0 HG22 THR A 13 1.231 14.029 7.655 1.00 0.00 H new ATOM 0 HG23 THR A 13 1.790 15.047 6.307 1.00 0.00 H new ATOM 186 N PRO A 14 4.759 16.346 10.465 1.00 0.00 N ATOM 187 CA PRO A 14 5.936 16.510 11.323 1.00 0.00 C ATOM 188 C PRO A 14 6.390 15.259 12.079 1.00 0.00 C ATOM 189 O PRO A 14 7.554 15.178 12.467 1.00 0.00 O ATOM 190 CB PRO A 14 5.585 17.618 12.322 1.00 0.00 C ATOM 191 CG PRO A 14 4.518 18.431 11.600 1.00 0.00 C ATOM 192 CD PRO A 14 3.767 17.365 10.809 1.00 0.00 C ATOM 0 HA PRO A 14 6.782 16.747 10.678 1.00 0.00 H new ATOM 0 HB2 PRO A 14 5.210 17.208 13.259 1.00 0.00 H new ATOM 0 HB3 PRO A 14 6.455 18.227 12.566 1.00 0.00 H new ATOM 0 HG2 PRO A 14 3.864 18.953 12.299 1.00 0.00 H new ATOM 0 HG3 PRO A 14 4.956 19.187 10.948 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.958 16.938 11.401 1.00 0.00 H new ATOM 0 HD3 PRO A 14 3.316 17.790 9.912 1.00 0.00 H new ATOM 200 N GLU A 15 5.492 14.298 12.316 1.00 0.00 N ATOM 201 CA GLU A 15 5.761 13.121 13.132 1.00 0.00 C ATOM 202 C GLU A 15 6.014 11.881 12.262 1.00 0.00 C ATOM 203 O GLU A 15 6.467 10.853 12.764 1.00 0.00 O ATOM 204 CB GLU A 15 4.588 12.904 14.104 1.00 0.00 C ATOM 205 CG GLU A 15 5.012 12.152 15.375 1.00 0.00 C ATOM 206 CD GLU A 15 3.793 11.622 16.144 1.00 0.00 C ATOM 207 OE1 GLU A 15 3.335 10.501 15.820 1.00 0.00 O ATOM 208 OE2 GLU A 15 3.298 12.300 17.074 1.00 0.00 O ATOM 0 H GLU A 15 4.545 14.321 11.938 1.00 0.00 H new ATOM 0 HA GLU A 15 6.672 13.285 13.708 1.00 0.00 H new ATOM 0 HB2 GLU A 15 4.165 13.870 14.381 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.800 12.344 13.600 1.00 0.00 H new ATOM 0 HG2 GLU A 15 5.665 11.321 15.108 1.00 0.00 H new ATOM 0 HG3 GLU A 15 5.589 12.817 16.018 1.00 0.00 H new ATOM 215 N GLU A 16 5.736 11.947 10.959 1.00 0.00 N ATOM 216 CA GLU A 16 5.866 10.794 10.068 1.00 0.00 C ATOM 217 C GLU A 16 7.284 10.760 9.524 1.00 0.00 C ATOM 218 O GLU A 16 7.920 9.709 9.523 1.00 0.00 O ATOM 219 CB GLU A 16 4.848 10.874 8.922 1.00 0.00 C ATOM 220 CG GLU A 16 3.403 10.951 9.433 1.00 0.00 C ATOM 221 CD GLU A 16 2.957 9.665 10.149 1.00 0.00 C ATOM 222 OE1 GLU A 16 3.170 9.549 11.377 1.00 0.00 O ATOM 223 OE2 GLU A 16 2.381 8.768 9.492 1.00 0.00 O ATOM 0 H GLU A 16 5.416 12.797 10.494 1.00 0.00 H new ATOM 0 HA GLU A 16 5.663 9.878 10.623 1.00 0.00 H new ATOM 0 HB2 GLU A 16 5.062 11.750 8.309 1.00 0.00 H new ATOM 0 HB3 GLU A 16 4.958 10.001 8.279 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.308 11.794 10.117 1.00 0.00 H new ATOM 0 HG3 GLU A 16 2.735 11.145 8.594 1.00 0.00 H new ATOM 230 N LEU A 17 7.835 11.928 9.182 1.00 0.00 N ATOM 231 CA LEU A 17 9.244 12.079 8.852 1.00 0.00 C ATOM 232 C LEU A 17 10.129 11.604 10.002 1.00 0.00 C ATOM 233 O LEU A 17 11.245 11.175 9.742 1.00 0.00 O ATOM 234 CB LEU A 17 9.564 13.514 8.395 1.00 0.00 C ATOM 235 CG LEU A 17 9.466 14.557 9.520 1.00 0.00 C ATOM 236 CD1 LEU A 17 10.810 14.827 10.213 1.00 0.00 C ATOM 237 CD2 LEU A 17 8.924 15.884 8.975 1.00 0.00 C ATOM 0 H LEU A 17 7.307 12.799 9.128 1.00 0.00 H new ATOM 0 HA LEU A 17 9.469 11.435 8.002 1.00 0.00 H new ATOM 0 HB2 LEU A 17 10.570 13.537 7.977 1.00 0.00 H new ATOM 0 HB3 LEU A 17 8.880 13.792 7.593 1.00 0.00 H new ATOM 0 HG LEU A 17 8.785 14.135 10.260 1.00 0.00 H new ATOM 0 HD11 LEU A 17 10.672 15.572 10.997 1.00 0.00 H new ATOM 0 HD12 LEU A 17 11.185 13.903 10.653 1.00 0.00 H new ATOM 0 HD13 LEU A 17 11.528 15.198 9.482 1.00 0.00 H new ATOM 0 HD21 LEU A 17 8.861 16.611 9.785 1.00 0.00 H new ATOM 0 HD22 LEU A 17 9.593 16.260 8.201 1.00 0.00 H new ATOM 0 HD23 LEU A 17 7.932 15.725 8.552 1.00 0.00 H new ATOM 249 N LYS A 18 9.647 11.624 11.254 1.00 0.00 N ATOM 250 CA LYS A 18 10.435 11.119 12.382 1.00 0.00 C ATOM 251 C LYS A 18 10.493 9.595 12.338 1.00 0.00 C ATOM 252 O LYS A 18 11.574 9.021 12.459 1.00 0.00 O ATOM 253 CB LYS A 18 9.872 11.617 13.723 1.00 0.00 C ATOM 254 CG LYS A 18 10.033 13.138 13.859 1.00 0.00 C ATOM 255 CD LYS A 18 9.475 13.651 15.193 1.00 0.00 C ATOM 256 CE LYS A 18 9.571 15.183 15.234 1.00 0.00 C ATOM 257 NZ LYS A 18 9.079 15.747 16.517 1.00 0.00 N ATOM 0 H LYS A 18 8.725 11.981 11.507 1.00 0.00 H new ATOM 0 HA LYS A 18 11.450 11.506 12.295 1.00 0.00 H new ATOM 0 HB2 LYS A 18 8.818 11.351 13.799 1.00 0.00 H new ATOM 0 HB3 LYS A 18 10.387 11.119 14.545 1.00 0.00 H new ATOM 0 HG2 LYS A 18 11.088 13.401 13.781 1.00 0.00 H new ATOM 0 HG3 LYS A 18 9.519 13.633 13.035 1.00 0.00 H new ATOM 0 HD2 LYS A 18 8.437 13.338 15.310 1.00 0.00 H new ATOM 0 HD3 LYS A 18 10.034 13.219 16.023 1.00 0.00 H new ATOM 0 HE2 LYS A 18 10.608 15.484 15.082 1.00 0.00 H new ATOM 0 HE3 LYS A 18 8.993 15.603 14.410 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 9.164 16.783 16.496 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 8.082 15.484 16.652 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 9.646 15.369 17.303 1.00 0.00 H new ATOM 271 N LYS A 19 9.356 8.929 12.111 1.00 0.00 N ATOM 272 CA LYS A 19 9.312 7.469 11.990 1.00 0.00 C ATOM 273 C LYS A 19 10.130 7.028 10.781 1.00 0.00 C ATOM 274 O LYS A 19 10.909 6.083 10.874 1.00 0.00 O ATOM 275 CB LYS A 19 7.861 6.976 11.861 1.00 0.00 C ATOM 276 CG LYS A 19 7.010 7.351 13.084 1.00 0.00 C ATOM 277 CD LYS A 19 5.542 6.938 12.902 1.00 0.00 C ATOM 278 CE LYS A 19 4.656 7.575 13.981 1.00 0.00 C ATOM 279 NZ LYS A 19 4.449 9.023 13.749 1.00 0.00 N ATOM 0 H LYS A 19 8.448 9.382 12.007 1.00 0.00 H new ATOM 0 HA LYS A 19 9.740 7.030 12.891 1.00 0.00 H new ATOM 0 HB2 LYS A 19 7.413 7.403 10.964 1.00 0.00 H new ATOM 0 HB3 LYS A 19 7.857 5.893 11.736 1.00 0.00 H new ATOM 0 HG2 LYS A 19 7.417 6.868 13.972 1.00 0.00 H new ATOM 0 HG3 LYS A 19 7.068 8.427 13.252 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.194 7.242 11.915 1.00 0.00 H new ATOM 0 HD3 LYS A 19 5.457 5.852 12.950 1.00 0.00 H new ATOM 0 HE2 LYS A 19 3.690 7.070 14.001 1.00 0.00 H new ATOM 0 HE3 LYS A 19 5.114 7.427 14.959 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 4.086 9.465 14.618 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 5.353 9.465 13.487 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 3.762 9.157 12.980 1.00 0.00 H new ATOM 293 N LEU A 20 9.988 7.724 9.653 1.00 0.00 N ATOM 294 CA LEU A 20 10.714 7.383 8.436 1.00 0.00 C ATOM 295 C LEU A 20 12.206 7.665 8.612 1.00 0.00 C ATOM 296 O LEU A 20 13.017 6.848 8.183 1.00 0.00 O ATOM 297 CB LEU A 20 10.115 8.120 7.228 1.00 0.00 C ATOM 298 CG LEU A 20 8.651 7.718 6.931 1.00 0.00 C ATOM 299 CD1 LEU A 20 8.085 8.577 5.813 1.00 0.00 C ATOM 300 CD2 LEU A 20 8.498 6.241 6.550 1.00 0.00 C ATOM 0 H LEU A 20 9.372 8.532 9.560 1.00 0.00 H new ATOM 0 HA LEU A 20 10.609 6.316 8.241 1.00 0.00 H new ATOM 0 HB2 LEU A 20 10.160 9.194 7.407 1.00 0.00 H new ATOM 0 HB3 LEU A 20 10.726 7.918 6.348 1.00 0.00 H new ATOM 0 HG LEU A 20 8.098 7.879 7.856 1.00 0.00 H new ATOM 0 HD11 LEU A 20 7.054 8.283 5.615 1.00 0.00 H new ATOM 0 HD12 LEU A 20 8.113 9.625 6.110 1.00 0.00 H new ATOM 0 HD13 LEU A 20 8.681 8.440 4.911 1.00 0.00 H new ATOM 0 HD21 LEU A 20 7.448 6.023 6.354 1.00 0.00 H new ATOM 0 HD22 LEU A 20 9.085 6.033 5.655 1.00 0.00 H new ATOM 0 HD23 LEU A 20 8.852 5.615 7.369 1.00 0.00 H new ATOM 312 N LYS A 21 12.598 8.754 9.286 1.00 0.00 N ATOM 313 CA LYS A 21 14.007 8.969 9.645 1.00 0.00 C ATOM 314 C LYS A 21 14.527 7.819 10.509 1.00 0.00 C ATOM 315 O LYS A 21 15.642 7.354 10.279 1.00 0.00 O ATOM 316 CB LYS A 21 14.183 10.334 10.338 1.00 0.00 C ATOM 317 CG LYS A 21 15.608 10.671 10.813 1.00 0.00 C ATOM 318 CD LYS A 21 16.670 10.595 9.703 1.00 0.00 C ATOM 319 CE LYS A 21 18.017 11.208 10.121 1.00 0.00 C ATOM 320 NZ LYS A 21 17.974 12.689 10.247 1.00 0.00 N ATOM 0 H LYS A 21 11.966 9.494 9.592 1.00 0.00 H new ATOM 0 HA LYS A 21 14.604 8.984 8.733 1.00 0.00 H new ATOM 0 HB2 LYS A 21 13.857 11.113 9.649 1.00 0.00 H new ATOM 0 HB3 LYS A 21 13.516 10.371 11.199 1.00 0.00 H new ATOM 0 HG2 LYS A 21 15.611 11.675 11.237 1.00 0.00 H new ATOM 0 HG3 LYS A 21 15.885 9.986 11.614 1.00 0.00 H new ATOM 0 HD2 LYS A 21 16.822 9.553 9.423 1.00 0.00 H new ATOM 0 HD3 LYS A 21 16.300 11.112 8.817 1.00 0.00 H new ATOM 0 HE2 LYS A 21 18.324 10.778 11.074 1.00 0.00 H new ATOM 0 HE3 LYS A 21 18.776 10.934 9.388 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 18.929 13.048 10.447 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 17.628 13.103 9.358 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 17.335 12.953 11.024 1.00 0.00 H new ATOM 334 N GLU A 22 13.742 7.328 11.469 1.00 0.00 N ATOM 335 CA GLU A 22 14.149 6.187 12.279 1.00 0.00 C ATOM 336 C GLU A 22 14.360 4.958 11.387 1.00 0.00 C ATOM 337 O GLU A 22 15.368 4.276 11.540 1.00 0.00 O ATOM 338 CB GLU A 22 13.138 5.941 13.411 1.00 0.00 C ATOM 339 CG GLU A 22 13.643 4.887 14.406 1.00 0.00 C ATOM 340 CD GLU A 22 12.669 4.711 15.584 1.00 0.00 C ATOM 341 OE1 GLU A 22 11.746 3.869 15.498 1.00 0.00 O ATOM 342 OE2 GLU A 22 12.829 5.396 16.619 1.00 0.00 O ATOM 0 H GLU A 22 12.823 7.704 11.702 1.00 0.00 H new ATOM 0 HA GLU A 22 15.104 6.400 12.759 1.00 0.00 H new ATOM 0 HB2 GLU A 22 12.947 6.876 13.938 1.00 0.00 H new ATOM 0 HB3 GLU A 22 12.189 5.615 12.986 1.00 0.00 H new ATOM 0 HG2 GLU A 22 13.772 3.934 13.894 1.00 0.00 H new ATOM 0 HG3 GLU A 22 14.622 5.181 14.783 1.00 0.00 H new ATOM 349 N GLU A 23 13.490 4.702 10.406 1.00 0.00 N ATOM 350 CA GLU A 23 13.683 3.615 9.448 1.00 0.00 C ATOM 351 C GLU A 23 14.946 3.816 8.607 1.00 0.00 C ATOM 352 O GLU A 23 15.659 2.846 8.364 1.00 0.00 O ATOM 353 CB GLU A 23 12.466 3.443 8.526 1.00 0.00 C ATOM 354 CG GLU A 23 11.266 2.820 9.248 1.00 0.00 C ATOM 355 CD GLU A 23 10.237 2.302 8.234 1.00 0.00 C ATOM 356 OE1 GLU A 23 10.391 1.166 7.730 1.00 0.00 O ATOM 357 OE2 GLU A 23 9.272 3.024 7.903 1.00 0.00 O ATOM 0 H GLU A 23 12.637 5.241 10.256 1.00 0.00 H new ATOM 0 HA GLU A 23 13.801 2.705 10.037 1.00 0.00 H new ATOM 0 HB2 GLU A 23 12.179 4.414 8.123 1.00 0.00 H new ATOM 0 HB3 GLU A 23 12.742 2.815 7.679 1.00 0.00 H new ATOM 0 HG2 GLU A 23 11.602 2.001 9.884 1.00 0.00 H new ATOM 0 HG3 GLU A 23 10.802 3.560 9.900 1.00 0.00 H new ATOM 364 N ALA A 24 15.264 5.049 8.201 1.00 0.00 N ATOM 365 CA ALA A 24 16.477 5.340 7.442 1.00 0.00 C ATOM 366 C ALA A 24 17.738 5.040 8.259 1.00 0.00 C ATOM 367 O ALA A 24 18.777 4.690 7.696 1.00 0.00 O ATOM 368 CB ALA A 24 16.481 6.808 7.014 1.00 0.00 C ATOM 0 H ALA A 24 14.688 5.869 8.390 1.00 0.00 H new ATOM 0 HA ALA A 24 16.483 4.697 6.562 1.00 0.00 H new ATOM 0 HB1 ALA A 24 17.388 7.020 6.448 1.00 0.00 H new ATOM 0 HB2 ALA A 24 15.610 7.008 6.390 1.00 0.00 H new ATOM 0 HB3 ALA A 24 16.448 7.445 7.898 1.00 0.00 H new ATOM 374 N LYS A 25 17.661 5.192 9.583 1.00 0.00 N ATOM 375 CA LYS A 25 18.743 4.830 10.494 1.00 0.00 C ATOM 376 C LYS A 25 18.734 3.321 10.753 1.00 0.00 C ATOM 377 O LYS A 25 19.806 2.729 10.893 1.00 0.00 O ATOM 378 CB LYS A 25 18.593 5.624 11.804 1.00 0.00 C ATOM 379 CG LYS A 25 18.825 7.134 11.590 1.00 0.00 C ATOM 380 CD LYS A 25 18.369 7.992 12.779 1.00 0.00 C ATOM 381 CE LYS A 25 19.164 7.677 14.056 1.00 0.00 C ATOM 382 NZ LYS A 25 18.767 8.541 15.197 1.00 0.00 N ATOM 0 H LYS A 25 16.840 5.572 10.054 1.00 0.00 H new ATOM 0 HA LYS A 25 19.703 5.082 10.043 1.00 0.00 H new ATOM 0 HB2 LYS A 25 17.596 5.464 12.213 1.00 0.00 H new ATOM 0 HB3 LYS A 25 19.304 5.248 12.540 1.00 0.00 H new ATOM 0 HG2 LYS A 25 19.885 7.310 11.409 1.00 0.00 H new ATOM 0 HG3 LYS A 25 18.292 7.453 10.695 1.00 0.00 H new ATOM 0 HD2 LYS A 25 18.486 9.047 12.530 1.00 0.00 H new ATOM 0 HD3 LYS A 25 17.308 7.823 12.962 1.00 0.00 H new ATOM 0 HE2 LYS A 25 19.014 6.632 14.326 1.00 0.00 H new ATOM 0 HE3 LYS A 25 20.228 7.806 13.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 19.331 8.291 16.034 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 18.934 9.538 14.952 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 17.758 8.400 15.404 1.00 0.00 H new ATOM 396 N LYS A 26 17.556 2.691 10.824 1.00 0.00 N ATOM 397 CA LYS A 26 17.425 1.285 11.209 1.00 0.00 C ATOM 398 C LYS A 26 17.818 0.359 10.059 1.00 0.00 C ATOM 399 O LYS A 26 18.477 -0.652 10.300 1.00 0.00 O ATOM 400 CB LYS A 26 15.983 1.034 11.695 1.00 0.00 C ATOM 401 CG LYS A 26 15.746 -0.329 12.370 1.00 0.00 C ATOM 402 CD LYS A 26 15.303 -1.445 11.408 1.00 0.00 C ATOM 403 CE LYS A 26 15.022 -2.728 12.203 1.00 0.00 C ATOM 404 NZ LYS A 26 14.581 -3.848 11.333 1.00 0.00 N ATOM 0 H LYS A 26 16.666 3.144 10.615 1.00 0.00 H new ATOM 0 HA LYS A 26 18.111 1.061 12.026 1.00 0.00 H new ATOM 0 HB2 LYS A 26 15.711 1.822 12.398 1.00 0.00 H new ATOM 0 HB3 LYS A 26 15.309 1.121 10.843 1.00 0.00 H new ATOM 0 HG2 LYS A 26 16.665 -0.639 12.868 1.00 0.00 H new ATOM 0 HG3 LYS A 26 14.988 -0.211 13.144 1.00 0.00 H new ATOM 0 HD2 LYS A 26 14.409 -1.138 10.866 1.00 0.00 H new ATOM 0 HD3 LYS A 26 16.079 -1.628 10.665 1.00 0.00 H new ATOM 0 HE2 LYS A 26 15.922 -3.023 12.742 1.00 0.00 H new ATOM 0 HE3 LYS A 26 14.254 -2.528 12.951 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 14.404 -4.691 11.916 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 13.707 -3.579 10.838 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 15.323 -4.059 10.636 1.00 0.00 H new ATOM 418 N ALA A 27 17.427 0.692 8.827 1.00 0.00 N ATOM 419 CA ALA A 27 17.529 -0.174 7.658 1.00 0.00 C ATOM 420 C ALA A 27 18.146 0.572 6.470 1.00 0.00 C ATOM 421 O ALA A 27 18.394 1.776 6.526 1.00 0.00 O ATOM 422 CB ALA A 27 16.124 -0.698 7.315 1.00 0.00 C ATOM 0 H ALA A 27 17.018 1.601 8.612 1.00 0.00 H new ATOM 0 HA ALA A 27 18.188 -1.013 7.881 1.00 0.00 H new ATOM 0 HB1 ALA A 27 16.181 -1.348 6.442 1.00 0.00 H new ATOM 0 HB2 ALA A 27 15.729 -1.260 8.161 1.00 0.00 H new ATOM 0 HB3 ALA A 27 15.465 0.143 7.099 1.00 0.00 H new ATOM 428 N ASN A 28 18.378 -0.161 5.375 1.00 0.00 N ATOM 429 CA ASN A 28 19.001 0.343 4.146 1.00 0.00 C ATOM 430 C ASN A 28 18.155 1.404 3.418 1.00 0.00 C ATOM 431 O ASN A 28 18.671 2.102 2.545 1.00 0.00 O ATOM 432 CB ASN A 28 19.252 -0.849 3.202 1.00 0.00 C ATOM 433 CG ASN A 28 19.917 -0.418 1.894 1.00 0.00 C ATOM 434 OD1 ASN A 28 21.076 -0.013 1.879 1.00 0.00 O ATOM 435 ND2 ASN A 28 19.209 -0.499 0.777 1.00 0.00 N ATOM 0 H ASN A 28 18.131 -1.149 5.318 1.00 0.00 H new ATOM 0 HA ASN A 28 19.932 0.834 4.430 1.00 0.00 H new ATOM 0 HB2 ASN A 28 19.883 -1.582 3.705 1.00 0.00 H new ATOM 0 HB3 ASN A 28 18.305 -1.342 2.981 1.00 0.00 H new ATOM 0 HD21 ASN A 28 19.626 -0.223 -0.112 1.00 0.00 H new ATOM 0 HD22 ASN A 28 18.247 -0.838 0.806 1.00 0.00 H new ATOM 442 N ILE A 29 16.857 1.495 3.728 1.00 0.00 N ATOM 443 CA ILE A 29 15.892 2.296 2.974 1.00 0.00 C ATOM 444 C ILE A 29 16.307 3.771 2.856 1.00 0.00 C ATOM 445 O ILE A 29 16.901 4.342 3.775 1.00 0.00 O ATOM 446 CB ILE A 29 14.449 2.068 3.500 1.00 0.00 C ATOM 447 CG1 ILE A 29 14.117 2.568 4.925 1.00 0.00 C ATOM 448 CG2 ILE A 29 14.162 0.555 3.494 1.00 0.00 C ATOM 449 CD1 ILE A 29 13.817 4.064 5.041 1.00 0.00 C ATOM 0 H ILE A 29 16.443 1.006 4.522 1.00 0.00 H new ATOM 0 HA ILE A 29 15.892 1.944 1.943 1.00 0.00 H new ATOM 0 HB ILE A 29 13.834 2.664 2.826 1.00 0.00 H new ATOM 0 HG12 ILE A 29 13.256 2.012 5.296 1.00 0.00 H new ATOM 0 HG13 ILE A 29 14.955 2.331 5.580 1.00 0.00 H new ATOM 0 HG21 ILE A 29 13.152 0.375 3.861 1.00 0.00 H new ATOM 0 HG22 ILE A 29 14.253 0.171 2.478 1.00 0.00 H new ATOM 0 HG23 ILE A 29 14.878 0.046 4.139 1.00 0.00 H new ATOM 0 HD11 ILE A 29 13.597 4.312 6.079 1.00 0.00 H new ATOM 0 HD12 ILE A 29 14.683 4.636 4.707 1.00 0.00 H new ATOM 0 HD13 ILE A 29 12.957 4.312 4.419 1.00 0.00 H new ATOM 461 N ARG A 30 15.993 4.387 1.709 1.00 0.00 N ATOM 462 CA ARG A 30 16.154 5.827 1.515 1.00 0.00 C ATOM 463 C ARG A 30 14.942 6.560 2.064 1.00 0.00 C ATOM 464 O ARG A 30 13.854 5.994 2.183 1.00 0.00 O ATOM 465 CB ARG A 30 16.413 6.186 0.037 1.00 0.00 C ATOM 466 CG ARG A 30 15.207 6.026 -0.917 1.00 0.00 C ATOM 467 CD ARG A 30 15.383 6.831 -2.214 1.00 0.00 C ATOM 468 NE ARG A 30 15.386 8.288 -1.953 1.00 0.00 N ATOM 469 CZ ARG A 30 16.407 9.140 -2.120 1.00 0.00 C ATOM 470 NH1 ARG A 30 17.572 8.733 -2.622 1.00 0.00 N ATOM 471 NH2 ARG A 30 16.248 10.408 -1.764 1.00 0.00 N ATOM 0 H ARG A 30 15.621 3.899 0.894 1.00 0.00 H new ATOM 0 HA ARG A 30 17.036 6.149 2.068 1.00 0.00 H new ATOM 0 HB2 ARG A 30 16.755 7.220 -0.011 1.00 0.00 H new ATOM 0 HB3 ARG A 30 17.228 5.563 -0.331 1.00 0.00 H new ATOM 0 HG2 ARG A 30 15.076 4.972 -1.161 1.00 0.00 H new ATOM 0 HG3 ARG A 30 14.299 6.351 -0.410 1.00 0.00 H new ATOM 0 HD2 ARG A 30 16.317 6.545 -2.697 1.00 0.00 H new ATOM 0 HD3 ARG A 30 14.578 6.586 -2.907 1.00 0.00 H new ATOM 0 HE ARG A 30 14.514 8.688 -1.608 1.00 0.00 H new ATOM 0 HH11 ARG A 30 17.700 7.756 -2.887 1.00 0.00 H new ATOM 0 HH12 ARG A 30 18.336 9.398 -2.741 1.00 0.00 H new ATOM 0 HH21 ARG A 30 15.360 10.720 -1.371 1.00 0.00 H new ATOM 0 HH22 ARG A 30 17.014 11.071 -1.884 1.00 0.00 H new ATOM 485 N VAL A 31 15.133 7.850 2.293 1.00 0.00 N ATOM 486 CA VAL A 31 14.091 8.804 2.646 1.00 0.00 C ATOM 487 C VAL A 31 14.373 10.113 1.907 1.00 0.00 C ATOM 488 O VAL A 31 15.514 10.396 1.532 1.00 0.00 O ATOM 489 CB VAL A 31 14.015 8.989 4.179 1.00 0.00 C ATOM 490 CG1 VAL A 31 13.435 7.739 4.860 1.00 0.00 C ATOM 491 CG2 VAL A 31 15.368 9.342 4.819 1.00 0.00 C ATOM 0 H VAL A 31 16.056 8.279 2.236 1.00 0.00 H new ATOM 0 HA VAL A 31 13.112 8.435 2.340 1.00 0.00 H new ATOM 0 HB VAL A 31 13.350 9.837 4.339 1.00 0.00 H new ATOM 0 HG11 VAL A 31 13.393 7.898 5.938 1.00 0.00 H new ATOM 0 HG12 VAL A 31 12.430 7.552 4.482 1.00 0.00 H new ATOM 0 HG13 VAL A 31 14.070 6.880 4.644 1.00 0.00 H new ATOM 0 HG21 VAL A 31 15.242 9.458 5.896 1.00 0.00 H new ATOM 0 HG22 VAL A 31 16.083 8.544 4.621 1.00 0.00 H new ATOM 0 HG23 VAL A 31 15.739 10.275 4.395 1.00 0.00 H new ATOM 501 N THR A 32 13.320 10.901 1.706 1.00 0.00 N ATOM 502 CA THR A 32 13.359 12.164 0.980 1.00 0.00 C ATOM 503 C THR A 32 12.369 13.105 1.675 1.00 0.00 C ATOM 504 O THR A 32 11.197 12.758 1.829 1.00 0.00 O ATOM 505 CB THR A 32 12.985 11.932 -0.500 1.00 0.00 C ATOM 506 OG1 THR A 32 13.511 10.711 -1.010 1.00 0.00 O ATOM 507 CG2 THR A 32 13.507 13.067 -1.382 1.00 0.00 C ATOM 0 H THR A 32 12.390 10.670 2.055 1.00 0.00 H new ATOM 0 HA THR A 32 14.357 12.603 0.987 1.00 0.00 H new ATOM 0 HB THR A 32 11.896 11.892 -0.527 1.00 0.00 H new ATOM 0 HG1 THR A 32 13.562 10.760 -1.987 1.00 0.00 H new ATOM 0 HG21 THR A 32 13.230 12.879 -2.419 1.00 0.00 H new ATOM 0 HG22 THR A 32 13.071 14.011 -1.056 1.00 0.00 H new ATOM 0 HG23 THR A 32 14.593 13.121 -1.301 1.00 0.00 H new ATOM 515 N PHE A 33 12.827 14.280 2.112 1.00 0.00 N ATOM 516 CA PHE A 33 12.056 15.167 2.979 1.00 0.00 C ATOM 517 C PHE A 33 11.828 16.503 2.278 1.00 0.00 C ATOM 518 O PHE A 33 12.578 17.463 2.469 1.00 0.00 O ATOM 519 CB PHE A 33 12.750 15.307 4.347 1.00 0.00 C ATOM 520 CG PHE A 33 12.972 14.006 5.107 1.00 0.00 C ATOM 521 CD1 PHE A 33 11.878 13.191 5.454 1.00 0.00 C ATOM 522 CD2 PHE A 33 14.270 13.624 5.500 1.00 0.00 C ATOM 523 CE1 PHE A 33 12.074 12.015 6.198 1.00 0.00 C ATOM 524 CE2 PHE A 33 14.465 12.448 6.247 1.00 0.00 C ATOM 525 CZ PHE A 33 13.366 11.646 6.603 1.00 0.00 C ATOM 0 H PHE A 33 13.749 14.643 1.871 1.00 0.00 H new ATOM 0 HA PHE A 33 11.072 14.741 3.175 1.00 0.00 H new ATOM 0 HB2 PHE A 33 13.716 15.789 4.197 1.00 0.00 H new ATOM 0 HB3 PHE A 33 12.154 15.974 4.970 1.00 0.00 H new ATOM 0 HD1 PHE A 33 10.881 13.471 5.146 1.00 0.00 H new ATOM 0 HD2 PHE A 33 15.117 14.236 5.227 1.00 0.00 H new ATOM 0 HE1 PHE A 33 11.229 11.394 6.458 1.00 0.00 H new ATOM 0 HE2 PHE A 33 15.462 12.160 6.548 1.00 0.00 H new ATOM 0 HZ PHE A 33 13.516 10.749 7.186 1.00 0.00 H new ATOM 535 N TRP A 34 10.792 16.551 1.437 1.00 0.00 N ATOM 536 CA TRP A 34 10.358 17.784 0.784 1.00 0.00 C ATOM 537 C TRP A 34 9.858 18.808 1.800 1.00 0.00 C ATOM 538 O TRP A 34 10.166 19.996 1.689 1.00 0.00 O ATOM 539 CB TRP A 34 9.249 17.476 -0.229 1.00 0.00 C ATOM 540 CG TRP A 34 9.760 16.947 -1.527 1.00 0.00 C ATOM 541 CD1 TRP A 34 10.185 17.726 -2.541 1.00 0.00 C ATOM 542 CD2 TRP A 34 9.952 15.570 -1.972 1.00 0.00 C ATOM 543 NE1 TRP A 34 10.633 16.941 -3.582 1.00 0.00 N ATOM 544 CE2 TRP A 34 10.518 15.600 -3.285 1.00 0.00 C ATOM 545 CE3 TRP A 34 9.711 14.302 -1.401 1.00 0.00 C ATOM 546 CZ2 TRP A 34 10.835 14.431 -3.992 1.00 0.00 C ATOM 547 CZ3 TRP A 34 10.027 13.128 -2.108 1.00 0.00 C ATOM 548 CH2 TRP A 34 10.585 13.185 -3.397 1.00 0.00 C ATOM 0 H TRP A 34 10.232 15.735 1.191 1.00 0.00 H new ATOM 0 HA TRP A 34 11.218 18.211 0.268 1.00 0.00 H new ATOM 0 HB2 TRP A 34 8.562 16.750 0.205 1.00 0.00 H new ATOM 0 HB3 TRP A 34 8.676 18.384 -0.416 1.00 0.00 H new ATOM 0 HD1 TRP A 34 10.176 18.806 -2.539 1.00 0.00 H new ATOM 0 HE1 TRP A 34 11.002 17.306 -4.460 1.00 0.00 H new ATOM 0 HE3 TRP A 34 9.280 14.233 -0.413 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 11.266 14.489 -4.981 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 9.838 12.167 -1.653 1.00 0.00 H new ATOM 0 HH2 TRP A 34 10.820 12.274 -3.927 1.00 0.00 H new ATOM 559 N GLY A 35 9.081 18.342 2.780 1.00 0.00 N ATOM 560 CA GLY A 35 8.356 19.225 3.690 1.00 0.00 C ATOM 561 C GLY A 35 7.290 20.028 2.931 1.00 0.00 C ATOM 562 O GLY A 35 7.012 21.173 3.292 1.00 0.00 O ATOM 0 H GLY A 35 8.938 17.349 2.963 1.00 0.00 H new ATOM 0 HA2 GLY A 35 7.884 18.637 4.477 1.00 0.00 H new ATOM 0 HA3 GLY A 35 9.054 19.906 4.177 1.00 0.00 H new ATOM 566 N ASP A 36 6.755 19.457 1.843 1.00 0.00 N ATOM 567 CA ASP A 36 5.801 20.100 0.939 1.00 0.00 C ATOM 568 C ASP A 36 4.562 20.593 1.687 1.00 0.00 C ATOM 569 O ASP A 36 3.978 19.811 2.465 1.00 0.00 O ATOM 570 CB ASP A 36 5.383 19.142 -0.180 1.00 0.00 C ATOM 571 CG ASP A 36 4.265 19.773 -1.029 1.00 0.00 C ATOM 572 OD1 ASP A 36 4.554 20.701 -1.818 1.00 0.00 O ATOM 573 OD2 ASP A 36 3.099 19.329 -0.935 1.00 0.00 O ATOM 574 OXT ASP A 36 4.180 21.766 1.496 1.00 0.00 O ATOM 0 H ASP A 36 6.984 18.504 1.562 1.00 0.00 H new ATOM 0 HA ASP A 36 6.302 20.963 0.502 1.00 0.00 H new ATOM 0 HB2 ASP A 36 6.242 18.910 -0.810 1.00 0.00 H new ATOM 0 HB3 ASP A 36 5.038 18.200 0.247 1.00 0.00 H new TER 579 ASP A 36